------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/16/2008 at 14:53:48 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod243.out | INPCRD: 123_1SVT_chainA_apo_prod242.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod243.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod243.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, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &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 = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 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 = 1000000, 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 = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 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 =238800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 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) = 238801.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318127.5708 EKtot = 78185.3404 EPtot = -396312.9112 BOND = 1434.3643 ANGLE = 3706.4434 DIHED = 5359.7162 1-4 NB = 1824.9605 1-4 EEL = 24360.6925 VDWAALS = 51971.4006 EELEC = -484970.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 238802.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318128.1667 EKtot = 78028.2899 EPtot = -396156.4566 BOND = 1345.8652 ANGLE = 3830.4629 DIHED = 5420.1197 1-4 NB = 1790.0367 1-4 EEL = 24422.7068 VDWAALS = 52258.9879 EELEC = -485224.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 238803.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318126.5265 EKtot = 77801.9411 EPtot = -395928.4675 BOND = 1425.2754 ANGLE = 3820.5138 DIHED = 5373.5051 1-4 NB = 1781.3576 1-4 EEL = 24405.2709 VDWAALS = 52264.2555 EELEC = -484998.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 238804.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318127.6894 EKtot = 78034.3779 EPtot = -396162.0673 BOND = 1421.3656 ANGLE = 3806.0359 DIHED = 5403.3713 1-4 NB = 1775.7814 1-4 EEL = 24335.6922 VDWAALS = 52035.9655 EELEC = -484940.2792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 238805.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318128.7438 EKtot = 78274.8962 EPtot = -396403.6399 BOND = 1415.3402 ANGLE = 3667.6403 DIHED = 5374.4048 1-4 NB = 1759.6518 1-4 EEL = 24275.0254 VDWAALS = 52527.1446 EELEC = -485422.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 238806.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318128.1713 EKtot = 78119.3524 EPtot = -396247.5237 BOND = 1430.3890 ANGLE = 3756.2342 DIHED = 5405.1562 1-4 NB = 1760.4230 1-4 EEL = 24393.7491 VDWAALS = 53113.8571 EELEC = -486107.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 238807.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318126.9630 EKtot = 78076.1061 EPtot = -396203.0691 BOND = 1386.2398 ANGLE = 3816.3638 DIHED = 5395.7649 1-4 NB = 1787.2373 1-4 EEL = 24372.7608 VDWAALS = 51838.1517 EELEC = -484799.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 238808.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318127.5328 EKtot = 77744.0086 EPtot = -395871.5414 BOND = 1353.3424 ANGLE = 3724.5802 DIHED = 5418.8570 1-4 NB = 1805.4832 1-4 EEL = 24401.5635 VDWAALS = 52792.1229 EELEC = -485367.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 238809.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318127.8363 EKtot = 78242.0557 EPtot = -396369.8921 BOND = 1377.2604 ANGLE = 3752.9495 DIHED = 5403.8222 1-4 NB = 1788.2919 1-4 EEL = 24329.4893 VDWAALS = 52800.3484 EELEC = -485822.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 238810.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318126.5624 EKtot = 78188.5610 EPtot = -396315.1234 BOND = 1398.1550 ANGLE = 3786.0366 DIHED = 5419.5454 1-4 NB = 1807.6479 1-4 EEL = 24372.7777 VDWAALS = 52245.6926 EELEC = -485344.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 238811.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318128.7893 EKtot = 77898.9418 EPtot = -396027.7312 BOND = 1353.7155 ANGLE = 3765.1601 DIHED = 5404.8023 1-4 NB = 1800.4213 1-4 EEL = 24392.3655 VDWAALS = 52729.2741 EELEC = -485473.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9478E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 238812.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318128.1448 EKtot = 78066.3097 EPtot = -396194.4545 BOND = 1386.8743 ANGLE = 3697.0935 DIHED = 5377.9524 1-4 NB = 1777.6214 1-4 EEL = 24376.5941 VDWAALS = 52530.7715 EELEC = -485341.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 238813.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318128.7778 EKtot = 78131.5088 EPtot = -396260.2866 BOND = 1370.0674 ANGLE = 3754.3596 DIHED = 5374.7531 1-4 NB = 1813.1387 1-4 EEL = 24384.9404 VDWAALS = 52265.6720 EELEC = -485223.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 238814.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318128.4840 EKtot = 78142.7171 EPtot = -396271.2012 BOND = 1370.0694 ANGLE = 3677.3796 DIHED = 5391.6183 1-4 NB = 1802.0297 1-4 EEL = 24421.5661 VDWAALS = 52835.5476 EELEC = -485769.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 238815.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318128.0313 EKtot = 78492.0519 EPtot = -396620.0832 BOND = 1354.6091 ANGLE = 3706.8440 DIHED = 5388.2101 1-4 NB = 1771.4958 1-4 EEL = 24348.4225 VDWAALS = 52649.0674 EELEC = -485838.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 238816.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318127.5965 EKtot = 78432.6292 EPtot = -396560.2257 BOND = 1383.3951 ANGLE = 3707.1551 DIHED = 5387.3969 1-4 NB = 1769.7155 1-4 EEL = 24380.0874 VDWAALS = 52813.2742 EELEC = -486001.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 238817.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318128.0430 EKtot = 78251.2806 EPtot = -396379.3236 BOND = 1462.8586 ANGLE = 3754.7919 DIHED = 5340.3235 1-4 NB = 1763.0392 1-4 EEL = 24295.8057 VDWAALS = 52798.1487 EELEC = -485794.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 238818.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318128.9111 EKtot = 78429.0002 EPtot = -396557.9113 BOND = 1328.2147 ANGLE = 3723.3020 DIHED = 5379.9474 1-4 NB = 1793.8155 1-4 EEL = 24372.3481 VDWAALS = 52115.7651 EELEC = -485271.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 238819.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318127.8947 EKtot = 77914.2800 EPtot = -396042.1747 BOND = 1384.9391 ANGLE = 3717.2421 DIHED = 5401.6410 1-4 NB = 1785.4724 1-4 EEL = 24328.8206 VDWAALS = 51956.0835 EELEC = -484616.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 238820.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318127.0905 EKtot = 77953.4340 EPtot = -396080.5244 BOND = 1381.0102 ANGLE = 3644.9738 DIHED = 5385.2109 1-4 NB = 1764.5914 1-4 EEL = 24361.8101 VDWAALS = 52372.5712 EELEC = -484990.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 238821.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318128.2242 EKtot = 78164.0943 EPtot = -396292.3185 BOND = 1445.6480 ANGLE = 3680.8873 DIHED = 5358.3032 1-4 NB = 1788.6467 1-4 EEL = 24340.0035 VDWAALS = 52414.6872 EELEC = -485320.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 238822.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318127.9018 EKtot = 78237.7692 EPtot = -396365.6711 BOND = 1414.7735 ANGLE = 3696.9928 DIHED = 5349.3816 1-4 NB = 1806.1732 1-4 EEL = 24379.4564 VDWAALS = 52249.4163 EELEC = -485261.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 238823.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.6353 EKtot = 78117.0994 EPtot = -396245.7347 BOND = 1412.4651 ANGLE = 3628.6087 DIHED = 5395.8730 1-4 NB = 1800.7174 1-4 EEL = 24396.4984 VDWAALS = 52654.9595 EELEC = -485534.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 238824.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318128.3404 EKtot = 78043.7405 EPtot = -396172.0808 BOND = 1399.1897 ANGLE = 3672.6347 DIHED = 5385.1004 1-4 NB = 1815.2449 1-4 EEL = 24419.8278 VDWAALS = 51557.8014 EELEC = -484421.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 238825.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318128.5600 EKtot = 78361.2891 EPtot = -396489.8491 BOND = 1344.7475 ANGLE = 3672.4472 DIHED = 5363.5767 1-4 NB = 1790.5530 1-4 EEL = 24380.7429 VDWAALS = 52549.9831 EELEC = -485591.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 238826.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318126.7946 EKtot = 78232.3594 EPtot = -396359.1541 BOND = 1361.3785 ANGLE = 3718.2632 DIHED = 5373.2108 1-4 NB = 1812.6714 1-4 EEL = 24404.4258 VDWAALS = 51965.5674 EELEC = -484994.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 238827.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318128.5520 EKtot = 78134.4761 EPtot = -396263.0281 BOND = 1356.7451 ANGLE = 3726.0328 DIHED = 5399.1475 1-4 NB = 1777.9115 1-4 EEL = 24399.8449 VDWAALS = 51892.2591 EELEC = -484814.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 238828.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318126.0266 EKtot = 77985.4075 EPtot = -396111.4341 BOND = 1379.5287 ANGLE = 3784.6944 DIHED = 5420.4720 1-4 NB = 1795.9494 1-4 EEL = 24423.4212 VDWAALS = 51973.5681 EELEC = -484889.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 238829.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318127.7507 EKtot = 78380.8051 EPtot = -396508.5558 BOND = 1331.0603 ANGLE = 3692.5685 DIHED = 5405.3669 1-4 NB = 1803.3101 1-4 EEL = 24449.0405 VDWAALS = 52759.9998 EELEC = -485949.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 238830.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318128.6534 EKtot = 78357.8785 EPtot = -396486.5319 BOND = 1344.8722 ANGLE = 3758.1060 DIHED = 5373.0314 1-4 NB = 1799.2115 1-4 EEL = 24363.9369 VDWAALS = 52157.0706 EELEC = -485282.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 238831.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318129.3818 EKtot = 78055.5206 EPtot = -396184.9024 BOND = 1390.5103 ANGLE = 3702.4435 DIHED = 5375.5808 1-4 NB = 1777.0983 1-4 EEL = 24383.8491 VDWAALS = 52405.6384 EELEC = -485220.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 238832.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318127.8792 EKtot = 77878.1146 EPtot = -396005.9938 BOND = 1381.7208 ANGLE = 3717.8454 DIHED = 5375.6188 1-4 NB = 1816.0627 1-4 EEL = 24419.1618 VDWAALS = 52691.7318 EELEC = -485408.1352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 238833.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318127.9313 EKtot = 78134.9171 EPtot = -396262.8483 BOND = 1423.2501 ANGLE = 3733.5818 DIHED = 5346.7718 1-4 NB = 1803.9015 1-4 EEL = 24452.6684 VDWAALS = 52110.1428 EELEC = -485133.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 238834.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318128.0804 EKtot = 78056.4946 EPtot = -396184.5750 BOND = 1411.8405 ANGLE = 3678.7058 DIHED = 5392.2788 1-4 NB = 1799.5078 1-4 EEL = 24392.6962 VDWAALS = 52505.7977 EELEC = -485365.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 238835.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318127.4322 EKtot = 77814.5170 EPtot = -395941.9492 BOND = 1403.1650 ANGLE = 3720.1552 DIHED = 5375.0112 1-4 NB = 1782.0894 1-4 EEL = 24415.6256 VDWAALS = 52018.1391 EELEC = -484656.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 238836.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318128.4867 EKtot = 78113.7600 EPtot = -396242.2467 BOND = 1392.3097 ANGLE = 3618.2011 DIHED = 5397.4868 1-4 NB = 1780.0976 1-4 EEL = 24401.6469 VDWAALS = 52478.1055 EELEC = -485310.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 238837.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318128.2249 EKtot = 78124.1884 EPtot = -396252.4133 BOND = 1354.1891 ANGLE = 3724.9097 DIHED = 5385.9252 1-4 NB = 1812.8393 1-4 EEL = 24369.4423 VDWAALS = 52202.0399 EELEC = -485101.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 238838.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318128.7798 EKtot = 78367.0912 EPtot = -396495.8710 BOND = 1376.6204 ANGLE = 3721.5703 DIHED = 5422.4895 1-4 NB = 1777.8978 1-4 EEL = 24376.1953 VDWAALS = 52731.8065 EELEC = -485902.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 238839.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318129.4791 EKtot = 77969.3546 EPtot = -396098.8337 BOND = 1338.3357 ANGLE = 3678.8246 DIHED = 5408.5833 1-4 NB = 1824.8162 1-4 EEL = 24419.0305 VDWAALS = 52637.5341 EELEC = -485405.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 238840.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318127.0888 EKtot = 77891.9633 EPtot = -396019.0522 BOND = 1422.7975 ANGLE = 3792.1073 DIHED = 5394.7965 1-4 NB = 1740.5825 1-4 EEL = 24291.3881 VDWAALS = 52097.1209 EELEC = -484757.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 238841.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318126.9896 EKtot = 77922.1605 EPtot = -396049.1501 BOND = 1475.0487 ANGLE = 3703.5178 DIHED = 5362.2215 1-4 NB = 1778.5879 1-4 EEL = 24365.4849 VDWAALS = 52705.3710 EELEC = -485439.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 238842.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318128.9020 EKtot = 78335.7352 EPtot = -396464.6372 BOND = 1443.0113 ANGLE = 3651.0351 DIHED = 5426.3806 1-4 NB = 1770.6974 1-4 EEL = 24384.8491 VDWAALS = 52541.4941 EELEC = -485682.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 238843.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318128.1949 EKtot = 78297.9461 EPtot = -396426.1410 BOND = 1422.2286 ANGLE = 3750.5668 DIHED = 5408.2724 1-4 NB = 1816.0232 1-4 EEL = 24378.7978 VDWAALS = 52026.4023 EELEC = -485228.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 238844.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318129.1721 EKtot = 78188.0839 EPtot = -396317.2561 BOND = 1351.7011 ANGLE = 3687.9470 DIHED = 5344.9203 1-4 NB = 1775.2047 1-4 EEL = 24444.1369 VDWAALS = 52651.3058 EELEC = -485572.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 238845.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318128.5695 EKtot = 78233.8012 EPtot = -396362.3707 BOND = 1378.2048 ANGLE = 3771.8673 DIHED = 5373.0753 1-4 NB = 1782.7998 1-4 EEL = 24387.8444 VDWAALS = 53006.9479 EELEC = -486063.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 238846.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318128.2589 EKtot = 77977.3853 EPtot = -396105.6442 BOND = 1385.6923 ANGLE = 3730.9595 DIHED = 5406.4314 1-4 NB = 1792.7015 1-4 EEL = 24382.2825 VDWAALS = 53073.9669 EELEC = -485877.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 238847.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318127.3727 EKtot = 77808.7064 EPtot = -395936.0791 BOND = 1446.0433 ANGLE = 3682.2766 DIHED = 5394.1617 1-4 NB = 1807.0714 1-4 EEL = 24356.8922 VDWAALS = 52385.2789 EELEC = -485007.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 238848.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318128.8655 EKtot = 78217.8491 EPtot = -396346.7147 BOND = 1384.4188 ANGLE = 3692.3166 DIHED = 5352.8981 1-4 NB = 1777.3789 1-4 EEL = 24331.0548 VDWAALS = 52685.8599 EELEC = -485570.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 238849.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318127.6709 EKtot = 78023.2953 EPtot = -396150.9662 BOND = 1402.4135 ANGLE = 3730.6708 DIHED = 5361.2201 1-4 NB = 1758.6076 1-4 EEL = 24366.9722 VDWAALS = 51928.8000 EELEC = -484699.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 238850.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318128.8557 EKtot = 77924.5276 EPtot = -396053.3832 BOND = 1423.7245 ANGLE = 3627.4689 DIHED = 5397.8782 1-4 NB = 1801.3128 1-4 EEL = 24469.5476 VDWAALS = 52536.0104 EELEC = -485309.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 238851.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318128.1833 EKtot = 78121.6240 EPtot = -396249.8073 BOND = 1398.9177 ANGLE = 3666.1842 DIHED = 5356.1557 1-4 NB = 1763.9869 1-4 EEL = 24342.5382 VDWAALS = 52427.4981 EELEC = -485205.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 238852.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318128.2705 EKtot = 78347.9200 EPtot = -396476.1905 BOND = 1376.3102 ANGLE = 3653.3108 DIHED = 5373.7377 1-4 NB = 1791.1330 1-4 EEL = 24441.9518 VDWAALS = 52796.7195 EELEC = -485909.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 238853.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318127.6193 EKtot = 78241.1614 EPtot = -396368.7807 BOND = 1347.9635 ANGLE = 3715.5907 DIHED = 5443.8805 1-4 NB = 1798.7049 1-4 EEL = 24364.6523 VDWAALS = 52672.4187 EELEC = -485711.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 238854.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318128.3026 EKtot = 78386.1467 EPtot = -396514.4493 BOND = 1333.4590 ANGLE = 3690.9241 DIHED = 5392.8246 1-4 NB = 1800.0283 1-4 EEL = 24391.4679 VDWAALS = 52180.2730 EELEC = -485303.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 238855.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318127.1478 EKtot = 77929.9861 EPtot = -396057.1339 BOND = 1382.1644 ANGLE = 3601.5928 DIHED = 5358.5204 1-4 NB = 1813.1550 1-4 EEL = 24470.5730 VDWAALS = 52159.1772 EELEC = -484842.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 238856.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318126.6494 EKtot = 77980.6626 EPtot = -396107.3120 BOND = 1385.0997 ANGLE = 3770.3331 DIHED = 5352.3766 1-4 NB = 1783.9720 1-4 EEL = 24417.0261 VDWAALS = 51991.3204 EELEC = -484807.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 238857.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318128.3283 EKtot = 78367.6426 EPtot = -396495.9708 BOND = 1391.7167 ANGLE = 3730.2326 DIHED = 5365.8188 1-4 NB = 1778.4360 1-4 EEL = 24371.4584 VDWAALS = 52684.8196 EELEC = -485818.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 238858.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318127.4984 EKtot = 77924.6779 EPtot = -396052.1764 BOND = 1421.4860 ANGLE = 3823.2007 DIHED = 5377.8416 1-4 NB = 1767.1658 1-4 EEL = 24373.6314 VDWAALS = 52161.5464 EELEC = -484977.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 238859.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318129.0741 EKtot = 78013.7061 EPtot = -396142.7802 BOND = 1408.7617 ANGLE = 3764.4434 DIHED = 5325.1134 1-4 NB = 1770.9591 1-4 EEL = 24418.4910 VDWAALS = 52450.9624 EELEC = -485281.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 238860.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318129.8423 EKtot = 78437.2058 EPtot = -396567.0481 BOND = 1386.0202 ANGLE = 3668.6911 DIHED = 5384.7995 1-4 NB = 1815.7614 1-4 EEL = 24418.6308 VDWAALS = 52227.0255 EELEC = -485467.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 238861.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318128.3352 EKtot = 78186.7964 EPtot = -396315.1316 BOND = 1378.9982 ANGLE = 3711.4710 DIHED = 5351.5397 1-4 NB = 1773.5503 1-4 EEL = 24336.3453 VDWAALS = 52974.5988 EELEC = -485841.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 238862.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318127.9422 EKtot = 78224.5235 EPtot = -396352.4657 BOND = 1343.9714 ANGLE = 3786.9050 DIHED = 5398.9685 1-4 NB = 1803.1474 1-4 EEL = 24409.5201 VDWAALS = 52109.1024 EELEC = -485204.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 238863.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318126.8110 EKtot = 77911.8402 EPtot = -396038.6512 BOND = 1401.5511 ANGLE = 3760.8160 DIHED = 5390.9005 1-4 NB = 1806.0778 1-4 EEL = 24381.0797 VDWAALS = 52990.0891 EELEC = -485769.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 238864.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318127.1509 EKtot = 77694.8400 EPtot = -395821.9909 BOND = 1369.1969 ANGLE = 3816.1442 DIHED = 5398.0777 1-4 NB = 1772.0724 1-4 EEL = 24373.5705 VDWAALS = 52058.7123 EELEC = -484609.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 238865.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318129.6315 EKtot = 77945.1375 EPtot = -396074.7690 BOND = 1436.7666 ANGLE = 3641.5067 DIHED = 5404.9585 1-4 NB = 1778.9892 1-4 EEL = 24360.9546 VDWAALS = 52284.2416 EELEC = -484982.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 238866.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318129.0396 EKtot = 78029.8074 EPtot = -396158.8470 BOND = 1328.5636 ANGLE = 3759.6051 DIHED = 5401.4641 1-4 NB = 1780.0669 1-4 EEL = 24413.0750 VDWAALS = 52430.2506 EELEC = -485271.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 238867.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318126.1435 EKtot = 77894.0339 EPtot = -396020.1774 BOND = 1463.1497 ANGLE = 3678.5254 DIHED = 5387.8217 1-4 NB = 1781.7721 1-4 EEL = 24360.4657 VDWAALS = 52000.0317 EELEC = -484691.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 238868.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318128.0109 EKtot = 77959.8480 EPtot = -396087.8589 BOND = 1452.7582 ANGLE = 3650.2618 DIHED = 5352.4176 1-4 NB = 1781.5718 1-4 EEL = 24415.6464 VDWAALS = 52398.2694 EELEC = -485138.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 238869.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.5040 EKtot = 78118.6444 EPtot = -396247.1484 BOND = 1394.5639 ANGLE = 3722.0111 DIHED = 5390.2009 1-4 NB = 1770.9853 1-4 EEL = 24392.0741 VDWAALS = 52937.2952 EELEC = -485854.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 238870.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318127.5083 EKtot = 77991.1213 EPtot = -396118.6296 BOND = 1407.9663 ANGLE = 3785.8024 DIHED = 5394.9385 1-4 NB = 1784.2543 1-4 EEL = 24363.5430 VDWAALS = 53227.6837 EELEC = -486082.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 238871.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318127.6553 EKtot = 78111.9253 EPtot = -396239.5807 BOND = 1369.5882 ANGLE = 3859.6598 DIHED = 5365.1917 1-4 NB = 1784.0105 1-4 EEL = 24424.8529 VDWAALS = 52377.9726 EELEC = -485420.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 238872.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318127.6818 EKtot = 78056.1436 EPtot = -396183.8253 BOND = 1414.6560 ANGLE = 3748.8247 DIHED = 5371.8418 1-4 NB = 1798.4415 1-4 EEL = 24371.4730 VDWAALS = 52281.9801 EELEC = -485171.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 238873.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318127.7212 EKtot = 78219.1283 EPtot = -396346.8495 BOND = 1385.3346 ANGLE = 3770.9947 DIHED = 5372.5130 1-4 NB = 1782.3752 1-4 EEL = 24357.7636 VDWAALS = 52351.2102 EELEC = -485367.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 238874.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318129.6503 EKtot = 78078.3971 EPtot = -396208.0474 BOND = 1399.9435 ANGLE = 3732.1091 DIHED = 5362.1746 1-4 NB = 1812.0089 1-4 EEL = 24402.5033 VDWAALS = 52849.4407 EELEC = -485766.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 238875.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318127.0725 EKtot = 78361.2160 EPtot = -396488.2885 BOND = 1434.6773 ANGLE = 3806.1649 DIHED = 5382.6745 1-4 NB = 1769.8196 1-4 EEL = 24347.1205 VDWAALS = 52130.3613 EELEC = -485359.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 238876.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318127.7563 EKtot = 78130.4063 EPtot = -396258.1625 BOND = 1422.5450 ANGLE = 3768.6030 DIHED = 5362.7394 1-4 NB = 1777.3875 1-4 EEL = 24385.2599 VDWAALS = 52642.0688 EELEC = -485616.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 238877.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318129.9301 EKtot = 78416.7596 EPtot = -396546.6897 BOND = 1389.9035 ANGLE = 3631.3449 DIHED = 5423.8274 1-4 NB = 1811.2029 1-4 EEL = 24407.5000 VDWAALS = 53098.8460 EELEC = -486309.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 238878.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318128.5407 EKtot = 78107.3048 EPtot = -396235.8455 BOND = 1386.5534 ANGLE = 3763.2300 DIHED = 5395.3136 1-4 NB = 1758.1909 1-4 EEL = 24340.8567 VDWAALS = 52472.8185 EELEC = -485352.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 238879.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318127.1845 EKtot = 77846.9030 EPtot = -395974.0875 BOND = 1349.7532 ANGLE = 3780.5575 DIHED = 5407.9906 1-4 NB = 1790.3497 1-4 EEL = 24417.4525 VDWAALS = 52518.2618 EELEC = -485238.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 238880.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318129.6608 EKtot = 78499.3016 EPtot = -396628.9624 BOND = 1396.2028 ANGLE = 3698.6701 DIHED = 5378.3871 1-4 NB = 1776.9314 1-4 EEL = 24375.3081 VDWAALS = 52952.7277 EELEC = -486207.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 238881.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318129.5296 EKtot = 78128.0724 EPtot = -396257.6021 BOND = 1387.9932 ANGLE = 3717.8190 DIHED = 5379.2145 1-4 NB = 1785.3491 1-4 EEL = 24338.0851 VDWAALS = 52871.7424 EELEC = -485737.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 238882.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318129.1511 EKtot = 78160.7429 EPtot = -396289.8940 BOND = 1408.2857 ANGLE = 3712.9444 DIHED = 5392.2716 1-4 NB = 1782.7114 1-4 EEL = 24360.6871 VDWAALS = 52841.4182 EELEC = -485788.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 238883.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318129.1620 EKtot = 78390.5120 EPtot = -396519.6740 BOND = 1435.3790 ANGLE = 3681.1133 DIHED = 5381.1499 1-4 NB = 1788.4753 1-4 EEL = 24465.6555 VDWAALS = 52613.2659 EELEC = -485884.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 238884.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318127.6546 EKtot = 77956.0778 EPtot = -396083.7324 BOND = 1405.1437 ANGLE = 3726.5386 DIHED = 5378.8969 1-4 NB = 1794.9366 1-4 EEL = 24409.7097 VDWAALS = 52886.6551 EELEC = -485685.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6938E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 238885.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.2601 EKtot = 78167.6139 EPtot = -396295.8740 BOND = 1404.8214 ANGLE = 3685.8621 DIHED = 5385.3889 1-4 NB = 1793.3378 1-4 EEL = 24425.3515 VDWAALS = 51922.9147 EELEC = -484913.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 238886.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318127.2314 EKtot = 78131.9499 EPtot = -396259.1812 BOND = 1438.6248 ANGLE = 3661.0045 DIHED = 5376.1399 1-4 NB = 1791.5420 1-4 EEL = 24383.4798 VDWAALS = 52338.6953 EELEC = -485248.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 238887.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318129.1225 EKtot = 78235.7655 EPtot = -396364.8880 BOND = 1408.7186 ANGLE = 3712.7319 DIHED = 5391.0191 1-4 NB = 1818.7921 1-4 EEL = 24412.3114 VDWAALS = 51843.0243 EELEC = -484951.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 238888.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318129.1211 EKtot = 78020.6187 EPtot = -396149.7398 BOND = 1413.2068 ANGLE = 3640.6517 DIHED = 5407.8378 1-4 NB = 1755.7929 1-4 EEL = 24357.2858 VDWAALS = 52450.6532 EELEC = -485175.1681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 238889.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318130.0958 EKtot = 78238.1609 EPtot = -396368.2567 BOND = 1346.1759 ANGLE = 3665.1864 DIHED = 5409.3612 1-4 NB = 1842.9768 1-4 EEL = 24476.8486 VDWAALS = 52708.0836 EELEC = -485816.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 238890.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318128.5915 EKtot = 77953.2640 EPtot = -396081.8555 BOND = 1384.5708 ANGLE = 3657.4951 DIHED = 5394.1293 1-4 NB = 1792.9262 1-4 EEL = 24370.1828 VDWAALS = 51919.5440 EELEC = -484600.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 238891.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318127.9971 EKtot = 77932.6048 EPtot = -396060.6019 BOND = 1338.5688 ANGLE = 3706.6825 DIHED = 5377.9400 1-4 NB = 1811.0724 1-4 EEL = 24417.8407 VDWAALS = 52474.2404 EELEC = -485186.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 238892.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318127.1421 EKtot = 77859.7549 EPtot = -395986.8970 BOND = 1373.1779 ANGLE = 3734.0653 DIHED = 5357.5569 1-4 NB = 1791.4257 1-4 EEL = 24331.5523 VDWAALS = 52520.2835 EELEC = -485094.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 238893.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318127.3379 EKtot = 77888.7489 EPtot = -396016.0868 BOND = 1381.7395 ANGLE = 3738.2576 DIHED = 5366.4050 1-4 NB = 1784.9165 1-4 EEL = 24417.1500 VDWAALS = 52541.4017 EELEC = -485245.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 238894.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318127.7727 EKtot = 78153.3334 EPtot = -396281.1061 BOND = 1429.0234 ANGLE = 3651.0977 DIHED = 5399.5662 1-4 NB = 1756.7847 1-4 EEL = 24361.0588 VDWAALS = 52917.2014 EELEC = -485795.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 238895.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318129.8856 EKtot = 78100.2631 EPtot = -396230.1487 BOND = 1449.9571 ANGLE = 3701.1048 DIHED = 5366.1836 1-4 NB = 1768.2020 1-4 EEL = 24406.3690 VDWAALS = 52788.7172 EELEC = -485710.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 238896.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318126.3256 EKtot = 77808.2079 EPtot = -395934.5336 BOND = 1417.4080 ANGLE = 3750.6406 DIHED = 5394.1188 1-4 NB = 1789.6628 1-4 EEL = 24398.1905 VDWAALS = 52611.6941 EELEC = -485296.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 238897.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318128.3719 EKtot = 78065.3208 EPtot = -396193.6927 BOND = 1369.7342 ANGLE = 3717.8469 DIHED = 5393.9093 1-4 NB = 1784.7316 1-4 EEL = 24362.2179 VDWAALS = 52477.1307 EELEC = -485299.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 238898.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318128.5913 EKtot = 78210.6923 EPtot = -396339.2836 BOND = 1345.6428 ANGLE = 3739.3499 DIHED = 5342.1991 1-4 NB = 1796.4794 1-4 EEL = 24373.7393 VDWAALS = 52921.9065 EELEC = -485858.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 238899.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318128.6713 EKtot = 77848.5390 EPtot = -395977.2104 BOND = 1425.8895 ANGLE = 3744.8585 DIHED = 5327.4843 1-4 NB = 1823.1960 1-4 EEL = 24374.3851 VDWAALS = 52087.6215 EELEC = -484760.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 238900.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318127.1443 EKtot = 77953.7552 EPtot = -396080.8995 BOND = 1380.3716 ANGLE = 3761.4750 DIHED = 5403.3792 1-4 NB = 1787.3657 1-4 EEL = 24456.9746 VDWAALS = 52011.9477 EELEC = -484882.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 238901.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318126.9526 EKtot = 78110.0597 EPtot = -396237.0123 BOND = 1412.9796 ANGLE = 3696.3062 DIHED = 5375.6048 1-4 NB = 1800.2703 1-4 EEL = 24442.9753 VDWAALS = 52220.1396 EELEC = -485185.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 238902.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318128.1551 EKtot = 78390.9374 EPtot = -396519.0925 BOND = 1365.1922 ANGLE = 3784.2566 DIHED = 5360.9518 1-4 NB = 1776.6855 1-4 EEL = 24422.4795 VDWAALS = 52693.7689 EELEC = -485922.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 238903.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318127.9033 EKtot = 77711.3680 EPtot = -395839.2713 BOND = 1394.7067 ANGLE = 3712.7047 DIHED = 5377.1904 1-4 NB = 1786.1123 1-4 EEL = 24400.7605 VDWAALS = 52197.1668 EELEC = -484707.9128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 238904.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318128.4986 EKtot = 78136.9805 EPtot = -396265.4792 BOND = 1390.3568 ANGLE = 3622.1678 DIHED = 5396.3208 1-4 NB = 1824.2717 1-4 EEL = 24452.7056 VDWAALS = 52708.1870 EELEC = -485659.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 238905.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318128.0002 EKtot = 77986.7166 EPtot = -396114.7168 BOND = 1388.9101 ANGLE = 3642.2089 DIHED = 5392.9238 1-4 NB = 1775.9957 1-4 EEL = 24477.7660 VDWAALS = 52472.4477 EELEC = -485264.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 238906.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318128.7271 EKtot = 78037.9197 EPtot = -396166.6467 BOND = 1392.5517 ANGLE = 3707.6381 DIHED = 5383.8244 1-4 NB = 1808.2337 1-4 EEL = 24440.5306 VDWAALS = 51828.4543 EELEC = -484727.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 238907.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318128.3014 EKtot = 78095.8677 EPtot = -396224.1691 BOND = 1467.0516 ANGLE = 3715.6045 DIHED = 5408.5402 1-4 NB = 1782.8931 1-4 EEL = 24425.9271 VDWAALS = 52514.1640 EELEC = -485538.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 238908.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318127.9014 EKtot = 78138.1883 EPtot = -396266.0897 BOND = 1391.7644 ANGLE = 3668.0645 DIHED = 5398.8034 1-4 NB = 1807.8502 1-4 EEL = 24452.8738 VDWAALS = 52553.8304 EELEC = -485539.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 238909.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318128.7634 EKtot = 78441.3787 EPtot = -396570.1421 BOND = 1382.3244 ANGLE = 3819.5537 DIHED = 5393.0359 1-4 NB = 1762.6104 1-4 EEL = 24402.8770 VDWAALS = 53256.3024 EELEC = -486586.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 238910.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318127.7686 EKtot = 78498.3570 EPtot = -396626.1256 BOND = 1433.8946 ANGLE = 3778.5171 DIHED = 5440.9411 1-4 NB = 1772.6092 1-4 EEL = 24369.7664 VDWAALS = 52778.2879 EELEC = -486200.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 238911.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318128.5223 EKtot = 78162.9290 EPtot = -396291.4513 BOND = 1394.3600 ANGLE = 3748.4804 DIHED = 5369.5325 1-4 NB = 1796.7105 1-4 EEL = 24466.4295 VDWAALS = 52755.8530 EELEC = -485822.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 238912.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318128.8370 EKtot = 77906.7838 EPtot = -396035.6208 BOND = 1390.4249 ANGLE = 3685.4788 DIHED = 5421.4960 1-4 NB = 1809.7435 1-4 EEL = 24397.2514 VDWAALS = 52561.8996 EELEC = -485301.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 238913.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318128.0304 EKtot = 78073.5313 EPtot = -396201.5617 BOND = 1386.2994 ANGLE = 3662.7701 DIHED = 5355.5300 1-4 NB = 1799.1772 1-4 EEL = 24417.2350 VDWAALS = 51951.1197 EELEC = -484773.6930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 238914.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318126.8947 EKtot = 78259.2389 EPtot = -396386.1336 BOND = 1431.7254 ANGLE = 3759.1118 DIHED = 5425.9868 1-4 NB = 1772.6115 1-4 EEL = 24374.6994 VDWAALS = 52480.7820 EELEC = -485631.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 238915.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318130.2882 EKtot = 78107.0537 EPtot = -396237.3419 BOND = 1351.1195 ANGLE = 3660.6596 DIHED = 5352.4960 1-4 NB = 1804.1073 1-4 EEL = 24413.4542 VDWAALS = 52333.4800 EELEC = -485152.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 238916.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318128.0833 EKtot = 78030.8493 EPtot = -396158.9326 BOND = 1412.8562 ANGLE = 3683.9315 DIHED = 5401.0660 1-4 NB = 1789.0223 1-4 EEL = 24370.7832 VDWAALS = 52672.0990 EELEC = -485488.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 238917.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318128.7182 EKtot = 78234.9539 EPtot = -396363.6721 BOND = 1367.2102 ANGLE = 3735.1356 DIHED = 5423.2580 1-4 NB = 1789.8857 1-4 EEL = 24384.7789 VDWAALS = 51902.1718 EELEC = -484966.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 238918.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318128.8684 EKtot = 78363.9568 EPtot = -396492.8252 BOND = 1423.2176 ANGLE = 3706.1683 DIHED = 5367.0895 1-4 NB = 1765.4760 1-4 EEL = 24325.7354 VDWAALS = 52236.5051 EELEC = -485317.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 238919.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318127.6749 EKtot = 77964.1920 EPtot = -396091.8669 BOND = 1388.9403 ANGLE = 3742.5506 DIHED = 5402.0612 1-4 NB = 1790.7414 1-4 EEL = 24382.8528 VDWAALS = 52372.3906 EELEC = -485171.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 238920.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318127.7208 EKtot = 78114.3014 EPtot = -396242.0222 BOND = 1419.4019 ANGLE = 3711.0330 DIHED = 5433.6204 1-4 NB = 1765.9879 1-4 EEL = 24358.0454 VDWAALS = 52848.7414 EELEC = -485778.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 238921.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318129.1153 EKtot = 78146.6029 EPtot = -396275.7182 BOND = 1364.2101 ANGLE = 3670.2715 DIHED = 5395.1766 1-4 NB = 1803.3539 1-4 EEL = 24421.7471 VDWAALS = 52429.5501 EELEC = -485360.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 238922.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318129.3524 EKtot = 78336.8107 EPtot = -396466.1631 BOND = 1389.4136 ANGLE = 3745.7293 DIHED = 5374.9143 1-4 NB = 1778.8203 1-4 EEL = 24404.1197 VDWAALS = 51815.9317 EELEC = -484975.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 238923.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318127.9734 EKtot = 78248.4041 EPtot = -396376.3775 BOND = 1395.0356 ANGLE = 3799.4647 DIHED = 5378.4369 1-4 NB = 1774.8156 1-4 EEL = 24391.4466 VDWAALS = 52560.3782 EELEC = -485675.9551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 238924.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318128.5156 EKtot = 78102.8520 EPtot = -396231.3676 BOND = 1412.3390 ANGLE = 3778.0505 DIHED = 5369.9298 1-4 NB = 1779.1503 1-4 EEL = 24360.5024 VDWAALS = 51938.2995 EELEC = -484869.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 238925.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318128.7848 EKtot = 78048.6692 EPtot = -396177.4540 BOND = 1398.3514 ANGLE = 3682.3180 DIHED = 5392.2507 1-4 NB = 1755.5903 1-4 EEL = 24351.6529 VDWAALS = 52025.5931 EELEC = -484783.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 238926.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318127.4249 EKtot = 77996.9520 EPtot = -396124.3769 BOND = 1388.1443 ANGLE = 3716.5786 DIHED = 5404.2717 1-4 NB = 1809.6669 1-4 EEL = 24454.4476 VDWAALS = 52873.7684 EELEC = -485771.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 238927.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318127.0302 EKtot = 78304.4010 EPtot = -396431.4312 BOND = 1392.5047 ANGLE = 3765.6687 DIHED = 5400.4236 1-4 NB = 1777.1084 1-4 EEL = 24351.7110 VDWAALS = 52706.9270 EELEC = -485825.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 238928.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318128.3499 EKtot = 78202.1498 EPtot = -396330.4997 BOND = 1370.0161 ANGLE = 3676.5690 DIHED = 5343.4190 1-4 NB = 1784.9843 1-4 EEL = 24371.3690 VDWAALS = 52342.8443 EELEC = -485219.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 238929.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318128.5058 EKtot = 77935.6541 EPtot = -396064.1599 BOND = 1399.0591 ANGLE = 3696.6264 DIHED = 5402.9463 1-4 NB = 1804.8146 1-4 EEL = 24446.5249 VDWAALS = 52647.9417 EELEC = -485462.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 238930.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318128.7400 EKtot = 78516.6804 EPtot = -396645.4205 BOND = 1396.7930 ANGLE = 3672.6847 DIHED = 5378.4963 1-4 NB = 1775.4032 1-4 EEL = 24387.0723 VDWAALS = 52628.3707 EELEC = -485884.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 238931.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318128.3846 EKtot = 78036.6682 EPtot = -396165.0528 BOND = 1386.0524 ANGLE = 3710.8029 DIHED = 5387.1687 1-4 NB = 1773.6808 1-4 EEL = 24403.7896 VDWAALS = 52571.7454 EELEC = -485398.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 238932.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318127.7379 EKtot = 78200.3229 EPtot = -396328.0608 BOND = 1415.6562 ANGLE = 3660.7258 DIHED = 5391.0817 1-4 NB = 1766.0791 1-4 EEL = 24431.7038 VDWAALS = 51844.1122 EELEC = -484837.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 238933.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318126.8754 EKtot = 78108.1045 EPtot = -396234.9799 BOND = 1435.4126 ANGLE = 3769.8712 DIHED = 5412.9488 1-4 NB = 1771.0428 1-4 EEL = 24331.7568 VDWAALS = 52506.8977 EELEC = -485462.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 238934.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318127.8208 EKtot = 77933.8033 EPtot = -396061.6241 BOND = 1363.1589 ANGLE = 3777.8904 DIHED = 5429.8318 1-4 NB = 1800.4922 1-4 EEL = 24359.8993 VDWAALS = 52133.5223 EELEC = -484926.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 238935.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318127.3220 EKtot = 78151.4964 EPtot = -396278.8184 BOND = 1340.0731 ANGLE = 3672.7368 DIHED = 5385.4383 1-4 NB = 1811.8238 1-4 EEL = 24377.9195 VDWAALS = 52474.0394 EELEC = -485340.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 238936.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318128.6290 EKtot = 78161.8602 EPtot = -396290.4892 BOND = 1391.7604 ANGLE = 3728.2017 DIHED = 5347.5465 1-4 NB = 1780.3684 1-4 EEL = 24373.5792 VDWAALS = 52867.5258 EELEC = -485779.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 238937.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318128.6298 EKtot = 78049.1858 EPtot = -396177.8156 BOND = 1373.8753 ANGLE = 3650.4013 DIHED = 5364.2635 1-4 NB = 1787.8499 1-4 EEL = 24403.9285 VDWAALS = 52607.1656 EELEC = -485365.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 238938.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318128.6401 EKtot = 77840.4431 EPtot = -395969.0832 BOND = 1334.3715 ANGLE = 3687.9837 DIHED = 5412.0124 1-4 NB = 1767.7573 1-4 EEL = 24423.9439 VDWAALS = 52337.8400 EELEC = -484932.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 238939.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318127.4827 EKtot = 78306.7151 EPtot = -396434.1979 BOND = 1440.7276 ANGLE = 3800.7129 DIHED = 5373.6749 1-4 NB = 1774.8843 1-4 EEL = 24416.1279 VDWAALS = 52189.1701 EELEC = -485429.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 238940.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318126.3626 EKtot = 78120.6700 EPtot = -396247.0326 BOND = 1408.7703 ANGLE = 3712.4549 DIHED = 5361.0078 1-4 NB = 1792.9174 1-4 EEL = 24430.4231 VDWAALS = 52596.0593 EELEC = -485548.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 238941.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318127.2053 EKtot = 78043.2073 EPtot = -396170.4125 BOND = 1401.5870 ANGLE = 3713.3989 DIHED = 5371.5235 1-4 NB = 1746.6261 1-4 EEL = 24359.0468 VDWAALS = 52613.9446 EELEC = -485376.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 238942.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318126.9353 EKtot = 77928.5771 EPtot = -396055.5124 BOND = 1395.2030 ANGLE = 3622.2090 DIHED = 5392.5929 1-4 NB = 1766.7428 1-4 EEL = 24391.7661 VDWAALS = 52953.1466 EELEC = -485577.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 238943.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318128.9776 EKtot = 78338.8519 EPtot = -396467.8296 BOND = 1401.1855 ANGLE = 3672.3033 DIHED = 5383.2135 1-4 NB = 1781.6460 1-4 EEL = 24455.0477 VDWAALS = 53077.8427 EELEC = -486239.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 238944.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318127.3318 EKtot = 77980.0977 EPtot = -396107.4294 BOND = 1350.5435 ANGLE = 3713.9979 DIHED = 5383.1369 1-4 NB = 1815.2151 1-4 EEL = 24402.3187 VDWAALS = 52366.9341 EELEC = -485139.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 238945.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318128.0864 EKtot = 77851.2530 EPtot = -395979.3394 BOND = 1375.4455 ANGLE = 3714.8716 DIHED = 5401.2250 1-4 NB = 1802.6133 1-4 EEL = 24400.9371 VDWAALS = 52518.7777 EELEC = -485193.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 238946.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318127.3289 EKtot = 78226.8750 EPtot = -396354.2039 BOND = 1384.0731 ANGLE = 3670.2809 DIHED = 5340.2043 1-4 NB = 1780.1719 1-4 EEL = 24372.9298 VDWAALS = 52398.1712 EELEC = -485300.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 238947.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318127.6611 EKtot = 78070.3562 EPtot = -396198.0174 BOND = 1296.2694 ANGLE = 3700.8011 DIHED = 5374.9431 1-4 NB = 1798.6667 1-4 EEL = 24386.0552 VDWAALS = 52645.4876 EELEC = -485400.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4244E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 238948.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318127.8314 EKtot = 78155.5972 EPtot = -396283.4286 BOND = 1404.5798 ANGLE = 3624.6296 DIHED = 5353.0370 1-4 NB = 1803.8337 1-4 EEL = 24457.8155 VDWAALS = 51959.0345 EELEC = -484886.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 238949.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318129.4247 EKtot = 78357.0595 EPtot = -396486.4841 BOND = 1306.4855 ANGLE = 3718.3444 DIHED = 5408.7962 1-4 NB = 1793.9938 1-4 EEL = 24358.3852 VDWAALS = 52226.1036 EELEC = -485298.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 238950.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318128.1989 EKtot = 77906.8848 EPtot = -396035.0837 BOND = 1372.2712 ANGLE = 3722.7846 DIHED = 5369.2272 1-4 NB = 1769.0828 1-4 EEL = 24330.6487 VDWAALS = 52126.1340 EELEC = -484725.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 238951.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318128.8624 EKtot = 78085.2761 EPtot = -396214.1384 BOND = 1390.6623 ANGLE = 3645.5377 DIHED = 5386.2780 1-4 NB = 1811.7174 1-4 EEL = 24359.9384 VDWAALS = 52730.3534 EELEC = -485538.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 238952.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.0621 EKtot = 78117.4912 EPtot = -396245.5533 BOND = 1406.6341 ANGLE = 3732.9089 DIHED = 5365.2147 1-4 NB = 1758.2556 1-4 EEL = 24357.3721 VDWAALS = 52578.4051 EELEC = -485444.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 238953.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318128.7773 EKtot = 78307.2891 EPtot = -396436.0664 BOND = 1346.6222 ANGLE = 3655.9556 DIHED = 5401.6079 1-4 NB = 1804.2134 1-4 EEL = 24384.5577 VDWAALS = 52419.6712 EELEC = -485448.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 238954.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -318129.4350 EKtot = 78614.3205 EPtot = -396743.7555 BOND = 1342.8726 ANGLE = 3679.7229 DIHED = 5406.8702 1-4 NB = 1796.8306 1-4 EEL = 24415.0373 VDWAALS = 52936.3483 EELEC = -486321.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 238955.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318128.0501 EKtot = 78101.4357 EPtot = -396229.4858 BOND = 1309.2977 ANGLE = 3647.9363 DIHED = 5380.2879 1-4 NB = 1805.0637 1-4 EEL = 24434.3392 VDWAALS = 52066.4305 EELEC = -484872.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5380E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 238956.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318127.9372 EKtot = 77837.0274 EPtot = -395964.9646 BOND = 1371.9190 ANGLE = 3657.2524 DIHED = 5346.6809 1-4 NB = 1795.6857 1-4 EEL = 24371.9952 VDWAALS = 52414.3301 EELEC = -484922.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3477E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 238957.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318128.6648 EKtot = 78336.4890 EPtot = -396465.1538 BOND = 1343.1436 ANGLE = 3651.7340 DIHED = 5356.6796 1-4 NB = 1800.8499 1-4 EEL = 24389.7508 VDWAALS = 52364.4114 EELEC = -485371.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 238958.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318127.3014 EKtot = 78171.4007 EPtot = -396298.7021 BOND = 1385.0752 ANGLE = 3705.5543 DIHED = 5372.7171 1-4 NB = 1793.9889 1-4 EEL = 24369.0253 VDWAALS = 52703.4929 EELEC = -485628.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 238959.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318125.5653 EKtot = 77894.3150 EPtot = -396019.8803 BOND = 1402.2016 ANGLE = 3767.3513 DIHED = 5405.7679 1-4 NB = 1796.8932 1-4 EEL = 24422.0189 VDWAALS = 52564.2179 EELEC = -485378.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 238960.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318127.1887 EKtot = 78014.1761 EPtot = -396141.3648 BOND = 1420.1440 ANGLE = 3739.9272 DIHED = 5380.5207 1-4 NB = 1794.0032 1-4 EEL = 24395.9585 VDWAALS = 51965.9744 EELEC = -484837.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 238961.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318127.3356 EKtot = 78037.9055 EPtot = -396165.2410 BOND = 1370.3133 ANGLE = 3720.0888 DIHED = 5361.4955 1-4 NB = 1791.1904 1-4 EEL = 24427.6099 VDWAALS = 52293.6440 EELEC = -485129.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 238962.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318128.4993 EKtot = 77896.0221 EPtot = -396024.5214 BOND = 1387.3509 ANGLE = 3836.5370 DIHED = 5411.3722 1-4 NB = 1761.7979 1-4 EEL = 24379.3558 VDWAALS = 52421.2898 EELEC = -485222.2250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 238963.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318127.9300 EKtot = 77946.2316 EPtot = -396074.1616 BOND = 1445.4469 ANGLE = 3654.2622 DIHED = 5340.0714 1-4 NB = 1781.9631 1-4 EEL = 24395.9838 VDWAALS = 52683.0316 EELEC = -485374.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 238964.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318128.9252 EKtot = 77816.6290 EPtot = -395945.5542 BOND = 1431.2975 ANGLE = 3673.1913 DIHED = 5379.0557 1-4 NB = 1768.8411 1-4 EEL = 24339.1782 VDWAALS = 52924.9966 EELEC = -485462.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 238965.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318128.9241 EKtot = 78183.6285 EPtot = -396312.5526 BOND = 1402.2010 ANGLE = 3749.2926 DIHED = 5402.2092 1-4 NB = 1771.8762 1-4 EEL = 24299.5273 VDWAALS = 52301.3063 EELEC = -485238.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 238966.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318129.1275 EKtot = 78241.8499 EPtot = -396370.9774 BOND = 1409.4710 ANGLE = 3715.1013 DIHED = 5373.3844 1-4 NB = 1796.6263 1-4 EEL = 24342.2068 VDWAALS = 52218.5199 EELEC = -485226.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 238967.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318128.1178 EKtot = 78331.6381 EPtot = -396459.7559 BOND = 1415.0468 ANGLE = 3624.7371 DIHED = 5362.2604 1-4 NB = 1807.6319 1-4 EEL = 24398.2038 VDWAALS = 52515.9693 EELEC = -485583.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 238968.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318129.2643 EKtot = 78028.8910 EPtot = -396158.1553 BOND = 1370.3169 ANGLE = 3737.5644 DIHED = 5356.4612 1-4 NB = 1795.5591 1-4 EEL = 24353.8772 VDWAALS = 52384.3603 EELEC = -485156.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 238969.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318127.9061 EKtot = 78036.9717 EPtot = -396164.8778 BOND = 1411.8085 ANGLE = 3722.4833 DIHED = 5394.5288 1-4 NB = 1769.4181 1-4 EEL = 24424.6031 VDWAALS = 52699.3948 EELEC = -485587.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 238970.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318126.7452 EKtot = 78138.3384 EPtot = -396265.0836 BOND = 1425.8914 ANGLE = 3701.9913 DIHED = 5333.2552 1-4 NB = 1790.8957 1-4 EEL = 24371.7402 VDWAALS = 52379.4472 EELEC = -485268.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 238971.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318128.9247 EKtot = 78143.4571 EPtot = -396272.3818 BOND = 1410.6310 ANGLE = 3692.9411 DIHED = 5373.6782 1-4 NB = 1812.6615 1-4 EEL = 24402.4808 VDWAALS = 52489.4714 EELEC = -485454.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 238972.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318128.4641 EKtot = 77791.6752 EPtot = -395920.1393 BOND = 1393.8561 ANGLE = 3717.3531 DIHED = 5369.3407 1-4 NB = 1755.2527 1-4 EEL = 24389.6270 VDWAALS = 51997.0095 EELEC = -484542.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 238973.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318127.3647 EKtot = 78012.2189 EPtot = -396139.5835 BOND = 1402.9613 ANGLE = 3659.2838 DIHED = 5389.4220 1-4 NB = 1762.1826 1-4 EEL = 24345.1289 VDWAALS = 52058.2410 EELEC = -484756.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 238974.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318130.7189 EKtot = 78390.2653 EPtot = -396520.9842 BOND = 1378.3344 ANGLE = 3700.1678 DIHED = 5361.6001 1-4 NB = 1782.0055 1-4 EEL = 24346.4404 VDWAALS = 52482.7600 EELEC = -485572.2924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 238975.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318127.1740 EKtot = 78082.4211 EPtot = -396209.5951 BOND = 1357.8169 ANGLE = 3691.8967 DIHED = 5373.7418 1-4 NB = 1782.9528 1-4 EEL = 24370.1794 VDWAALS = 52454.3184 EELEC = -485240.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 238976.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318128.0070 EKtot = 77781.2529 EPtot = -395909.2599 BOND = 1354.2712 ANGLE = 3736.0926 DIHED = 5373.6594 1-4 NB = 1787.8917 1-4 EEL = 24437.9107 VDWAALS = 52103.2232 EELEC = -484702.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 238977.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318128.6939 EKtot = 78271.7661 EPtot = -396400.4600 BOND = 1376.9652 ANGLE = 3681.3116 DIHED = 5384.7557 1-4 NB = 1792.6060 1-4 EEL = 24436.9430 VDWAALS = 52709.0094 EELEC = -485782.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 238978.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318128.1897 EKtot = 77715.8428 EPtot = -395844.0325 BOND = 1397.2080 ANGLE = 3637.4521 DIHED = 5376.6314 1-4 NB = 1797.0467 1-4 EEL = 24400.7166 VDWAALS = 52158.4822 EELEC = -484611.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 238979.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318127.3211 EKtot = 78273.0024 EPtot = -396400.3235 BOND = 1404.4903 ANGLE = 3678.5497 DIHED = 5356.0319 1-4 NB = 1768.4953 1-4 EEL = 24299.1588 VDWAALS = 52483.0747 EELEC = -485390.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 238980.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318128.1355 EKtot = 78259.5274 EPtot = -396387.6629 BOND = 1386.1172 ANGLE = 3704.5080 DIHED = 5371.7574 1-4 NB = 1771.2435 1-4 EEL = 24390.8359 VDWAALS = 52035.8541 EELEC = -485047.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 238981.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318127.5700 EKtot = 78043.3114 EPtot = -396170.8813 BOND = 1408.7364 ANGLE = 3679.8892 DIHED = 5399.2011 1-4 NB = 1769.3872 1-4 EEL = 24362.8750 VDWAALS = 52576.5535 EELEC = -485367.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6432E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 238982.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318128.8416 EKtot = 78232.4428 EPtot = -396361.2844 BOND = 1403.0986 ANGLE = 3677.4309 DIHED = 5398.9805 1-4 NB = 1784.8083 1-4 EEL = 24333.4382 VDWAALS = 52382.5820 EELEC = -485341.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 238983.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318126.7460 EKtot = 78119.0641 EPtot = -396245.8101 BOND = 1389.9915 ANGLE = 3672.8117 DIHED = 5339.7028 1-4 NB = 1803.0742 1-4 EEL = 24370.7342 VDWAALS = 52458.7796 EELEC = -485280.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 238984.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318128.5993 EKtot = 78204.2922 EPtot = -396332.8915 BOND = 1366.2396 ANGLE = 3751.5157 DIHED = 5371.2028 1-4 NB = 1749.3144 1-4 EEL = 24257.1247 VDWAALS = 52386.4356 EELEC = -485214.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 238985.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318129.6052 EKtot = 77882.8508 EPtot = -396012.4560 BOND = 1335.4534 ANGLE = 3715.0147 DIHED = 5380.8394 1-4 NB = 1782.4921 1-4 EEL = 24373.9300 VDWAALS = 52286.2502 EELEC = -484886.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 238986.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318128.2909 EKtot = 77887.7380 EPtot = -396016.0289 BOND = 1441.3452 ANGLE = 3682.3017 DIHED = 5366.2911 1-4 NB = 1793.3056 1-4 EEL = 24379.8427 VDWAALS = 52668.6710 EELEC = -485347.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 238987.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318126.7989 EKtot = 77888.6368 EPtot = -396015.4357 BOND = 1350.1479 ANGLE = 3719.1506 DIHED = 5395.6719 1-4 NB = 1814.3893 1-4 EEL = 24413.5468 VDWAALS = 51845.6190 EELEC = -484553.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 238988.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318127.6893 EKtot = 77905.2275 EPtot = -396032.9167 BOND = 1398.0057 ANGLE = 3738.6714 DIHED = 5384.8060 1-4 NB = 1792.4939 1-4 EEL = 24363.9688 VDWAALS = 51890.1065 EELEC = -484600.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 238989.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318130.1054 EKtot = 78372.6785 EPtot = -396502.7839 BOND = 1393.4336 ANGLE = 3654.6464 DIHED = 5414.4807 1-4 NB = 1789.8962 1-4 EEL = 24325.0168 VDWAALS = 52665.2514 EELEC = -485745.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 238990.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318129.3366 EKtot = 78135.9333 EPtot = -396265.2699 BOND = 1340.8468 ANGLE = 3771.5006 DIHED = 5363.2172 1-4 NB = 1770.3215 1-4 EEL = 24363.4121 VDWAALS = 52007.4130 EELEC = -484881.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 238991.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318129.2077 EKtot = 78138.2106 EPtot = -396267.4183 BOND = 1440.7282 ANGLE = 3652.4869 DIHED = 5430.6462 1-4 NB = 1795.8668 1-4 EEL = 24433.0851 VDWAALS = 51949.6806 EELEC = -484969.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 238992.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318128.5665 EKtot = 78141.6362 EPtot = -396270.2028 BOND = 1381.0718 ANGLE = 3767.3101 DIHED = 5375.6223 1-4 NB = 1816.5626 1-4 EEL = 24354.5867 VDWAALS = 52067.6483 EELEC = -485033.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 238993.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318127.6883 EKtot = 77860.7810 EPtot = -395988.4693 BOND = 1403.5127 ANGLE = 3740.0420 DIHED = 5340.8617 1-4 NB = 1765.9987 1-4 EEL = 24325.3593 VDWAALS = 52897.1234 EELEC = -485461.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 238994.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318128.6514 EKtot = 77930.4013 EPtot = -396059.0527 BOND = 1423.9881 ANGLE = 3669.2875 DIHED = 5364.2338 1-4 NB = 1771.2384 1-4 EEL = 24402.4131 VDWAALS = 52151.3493 EELEC = -484841.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 238995.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318129.3992 EKtot = 78035.0964 EPtot = -396164.4956 BOND = 1365.9560 ANGLE = 3692.2831 DIHED = 5431.4883 1-4 NB = 1806.8055 1-4 EEL = 24449.1202 VDWAALS = 52680.2993 EELEC = -485590.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 238996.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318129.3228 EKtot = 78296.0919 EPtot = -396425.4147 BOND = 1380.7176 ANGLE = 3625.3057 DIHED = 5372.7207 1-4 NB = 1814.6918 1-4 EEL = 24442.2539 VDWAALS = 52624.0240 EELEC = -485685.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 238997.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318128.9824 EKtot = 78034.7409 EPtot = -396163.7233 BOND = 1376.6783 ANGLE = 3760.8405 DIHED = 5352.4782 1-4 NB = 1806.0584 1-4 EEL = 24344.2899 VDWAALS = 52258.3716 EELEC = -485062.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 238998.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318128.6547 EKtot = 78083.8178 EPtot = -396212.4725 BOND = 1456.9263 ANGLE = 3689.8530 DIHED = 5366.2667 1-4 NB = 1753.3578 1-4 EEL = 24348.1741 VDWAALS = 52913.6661 EELEC = -485740.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 238999.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318128.3453 EKtot = 77963.3716 EPtot = -396091.7169 BOND = 1435.7300 ANGLE = 3674.8714 DIHED = 5345.2608 1-4 NB = 1801.0124 1-4 EEL = 24391.1734 VDWAALS = 52315.7442 EELEC = -485055.5092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 239000.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318128.0869 EKtot = 77892.9471 EPtot = -396021.0341 BOND = 1422.9250 ANGLE = 3642.6178 DIHED = 5399.1881 1-4 NB = 1805.1436 1-4 EEL = 24359.5098 VDWAALS = 52032.4868 EELEC = -484682.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 239001.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318129.0709 EKtot = 78217.0501 EPtot = -396346.1211 BOND = 1366.8194 ANGLE = 3682.1953 DIHED = 5398.9613 1-4 NB = 1770.9891 1-4 EEL = 24437.7857 VDWAALS = 52206.7733 EELEC = -485209.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 239002.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318128.7088 EKtot = 77892.2578 EPtot = -396020.9666 BOND = 1355.7912 ANGLE = 3708.9638 DIHED = 5418.6717 1-4 NB = 1775.8212 1-4 EEL = 24409.9776 VDWAALS = 52353.5781 EELEC = -485043.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 239003.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318130.8166 EKtot = 78432.9164 EPtot = -396563.7330 BOND = 1373.5207 ANGLE = 3616.6559 DIHED = 5353.2848 1-4 NB = 1810.8470 1-4 EEL = 24407.4896 VDWAALS = 52297.4066 EELEC = -485422.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 239004.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318128.8860 EKtot = 78200.8307 EPtot = -396329.7167 BOND = 1338.1518 ANGLE = 3676.0414 DIHED = 5414.6983 1-4 NB = 1787.6468 1-4 EEL = 24466.2250 VDWAALS = 52499.9454 EELEC = -485512.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 239005.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318128.2991 EKtot = 78226.6728 EPtot = -396354.9719 BOND = 1373.4982 ANGLE = 3756.5707 DIHED = 5417.3196 1-4 NB = 1793.6511 1-4 EEL = 24305.1007 VDWAALS = 52398.6206 EELEC = -485399.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 239006.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318126.9810 EKtot = 77995.7255 EPtot = -396122.7066 BOND = 1347.6794 ANGLE = 3751.5154 DIHED = 5424.4770 1-4 NB = 1797.2554 1-4 EEL = 24395.0544 VDWAALS = 52115.7390 EELEC = -484954.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 239007.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318128.9051 EKtot = 78202.4873 EPtot = -396331.3924 BOND = 1408.7452 ANGLE = 3716.1387 DIHED = 5381.5982 1-4 NB = 1793.9216 1-4 EEL = 24308.9354 VDWAALS = 52207.2457 EELEC = -485147.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 239008.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318129.6132 EKtot = 78196.2253 EPtot = -396325.8385 BOND = 1391.6470 ANGLE = 3730.8283 DIHED = 5405.5393 1-4 NB = 1772.3645 1-4 EEL = 24378.1464 VDWAALS = 52748.9590 EELEC = -485753.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 239009.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318126.9619 EKtot = 77894.1191 EPtot = -396021.0810 BOND = 1418.5845 ANGLE = 3687.6384 DIHED = 5350.8514 1-4 NB = 1835.6427 1-4 EEL = 24469.8514 VDWAALS = 52879.3745 EELEC = -485663.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 239010.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318127.8736 EKtot = 78118.2794 EPtot = -396246.1531 BOND = 1372.9161 ANGLE = 3754.0640 DIHED = 5380.9884 1-4 NB = 1791.2778 1-4 EEL = 24401.4155 VDWAALS = 52498.2865 EELEC = -485445.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 239011.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318130.0563 EKtot = 78051.2583 EPtot = -396181.3146 BOND = 1384.5996 ANGLE = 3723.9209 DIHED = 5384.5437 1-4 NB = 1793.1042 1-4 EEL = 24394.4584 VDWAALS = 52016.1057 EELEC = -484878.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 239012.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318129.1075 EKtot = 77848.1736 EPtot = -395977.2811 BOND = 1395.8090 ANGLE = 3708.0242 DIHED = 5431.6300 1-4 NB = 1794.4264 1-4 EEL = 24380.0193 VDWAALS = 52119.2763 EELEC = -484806.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 239013.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318130.0434 EKtot = 77891.5472 EPtot = -396021.5907 BOND = 1391.5591 ANGLE = 3716.6506 DIHED = 5347.6793 1-4 NB = 1813.1130 1-4 EEL = 24431.7022 VDWAALS = 52216.0928 EELEC = -484938.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 239014.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318128.4684 EKtot = 78032.5415 EPtot = -396161.0100 BOND = 1365.1775 ANGLE = 3699.9797 DIHED = 5387.6449 1-4 NB = 1793.0360 1-4 EEL = 24358.3674 VDWAALS = 52512.8792 EELEC = -485278.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 239015.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318130.3717 EKtot = 78130.4910 EPtot = -396260.8627 BOND = 1341.0943 ANGLE = 3728.0389 DIHED = 5378.1884 1-4 NB = 1799.1473 1-4 EEL = 24357.5454 VDWAALS = 52808.1680 EELEC = -485673.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 239016.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318128.3552 EKtot = 78072.7707 EPtot = -396201.1258 BOND = 1387.1427 ANGLE = 3780.4924 DIHED = 5399.8221 1-4 NB = 1790.5042 1-4 EEL = 24391.4021 VDWAALS = 52540.4589 EELEC = -485490.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 239017.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318128.7199 EKtot = 78242.0183 EPtot = -396370.7383 BOND = 1406.9838 ANGLE = 3715.8443 DIHED = 5408.5647 1-4 NB = 1768.7618 1-4 EEL = 24347.9614 VDWAALS = 52546.1254 EELEC = -485564.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 239018.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318129.6722 EKtot = 78292.1213 EPtot = -396421.7936 BOND = 1385.4047 ANGLE = 3664.2231 DIHED = 5396.8695 1-4 NB = 1799.5406 1-4 EEL = 24467.4727 VDWAALS = 52767.3601 EELEC = -485902.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 239019.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318127.1201 EKtot = 77892.9128 EPtot = -396020.0328 BOND = 1362.5991 ANGLE = 3734.0311 DIHED = 5422.2539 1-4 NB = 1797.0290 1-4 EEL = 24412.4723 VDWAALS = 52704.0937 EELEC = -485452.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 239020.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318127.6787 EKtot = 78086.8976 EPtot = -396214.5763 BOND = 1407.1923 ANGLE = 3617.0485 DIHED = 5358.6199 1-4 NB = 1804.5757 1-4 EEL = 24445.2756 VDWAALS = 52579.7381 EELEC = -485427.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 239021.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318128.5674 EKtot = 78159.7621 EPtot = -396288.3295 BOND = 1389.5620 ANGLE = 3729.2532 DIHED = 5371.0231 1-4 NB = 1769.2988 1-4 EEL = 24331.5841 VDWAALS = 52432.4505 EELEC = -485311.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 239022.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318127.8126 EKtot = 77835.4870 EPtot = -395963.2996 BOND = 1414.7931 ANGLE = 3670.9595 DIHED = 5355.4063 1-4 NB = 1802.3501 1-4 EEL = 24374.1575 VDWAALS = 52364.7448 EELEC = -484945.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 239023.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318129.2318 EKtot = 77793.3923 EPtot = -395922.6241 BOND = 1369.7959 ANGLE = 3722.8699 DIHED = 5421.9917 1-4 NB = 1790.3041 1-4 EEL = 24335.5815 VDWAALS = 51929.7280 EELEC = -484492.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 239024.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.2528 EKtot = 78167.9647 EPtot = -396296.2175 BOND = 1427.5881 ANGLE = 3755.6180 DIHED = 5370.1280 1-4 NB = 1764.8333 1-4 EEL = 24319.6547 VDWAALS = 52744.3470 EELEC = -485678.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 239025.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318129.2891 EKtot = 77816.6268 EPtot = -395945.9159 BOND = 1405.9148 ANGLE = 3630.9696 DIHED = 5406.7149 1-4 NB = 1771.6087 1-4 EEL = 24390.2293 VDWAALS = 52581.4640 EELEC = -485132.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 239026.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318127.5664 EKtot = 77732.5187 EPtot = -395860.0851 BOND = 1413.5070 ANGLE = 3699.4013 DIHED = 5377.2796 1-4 NB = 1807.7745 1-4 EEL = 24371.8213 VDWAALS = 51905.7368 EELEC = -484435.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 239027.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318127.3769 EKtot = 78028.9653 EPtot = -396156.3422 BOND = 1379.9358 ANGLE = 3736.2573 DIHED = 5371.3286 1-4 NB = 1783.0358 1-4 EEL = 24379.6368 VDWAALS = 52528.3598 EELEC = -485334.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 239028.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318127.4116 EKtot = 78024.2392 EPtot = -396151.6508 BOND = 1362.6422 ANGLE = 3679.0341 DIHED = 5414.3201 1-4 NB = 1784.1903 1-4 EEL = 24425.1726 VDWAALS = 52221.4967 EELEC = -485038.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 239029.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318127.6703 EKtot = 77948.5407 EPtot = -396076.2110 BOND = 1367.9845 ANGLE = 3738.2784 DIHED = 5391.7396 1-4 NB = 1819.2361 1-4 EEL = 24381.3818 VDWAALS = 52698.6254 EELEC = -485473.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 239030.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318127.3297 EKtot = 78044.4096 EPtot = -396171.7394 BOND = 1432.5815 ANGLE = 3694.6698 DIHED = 5405.9487 1-4 NB = 1780.2738 1-4 EEL = 24374.3590 VDWAALS = 52925.2606 EELEC = -485784.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 239031.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318126.9203 EKtot = 77886.2900 EPtot = -396013.2103 BOND = 1431.3945 ANGLE = 3749.1172 DIHED = 5393.7430 1-4 NB = 1792.7141 1-4 EEL = 24393.9532 VDWAALS = 52505.4856 EELEC = -485279.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 239032.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318128.6661 EKtot = 78036.3703 EPtot = -396165.0363 BOND = 1382.0081 ANGLE = 3658.5583 DIHED = 5386.0828 1-4 NB = 1807.0182 1-4 EEL = 24367.2343 VDWAALS = 52811.0935 EELEC = -485577.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 239033.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318128.4687 EKtot = 78064.0648 EPtot = -396192.5335 BOND = 1426.6153 ANGLE = 3629.1879 DIHED = 5400.0814 1-4 NB = 1800.7161 1-4 EEL = 24365.5741 VDWAALS = 52573.7633 EELEC = -485388.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 239034.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318127.5362 EKtot = 77874.0745 EPtot = -396001.6107 BOND = 1450.3528 ANGLE = 3705.7732 DIHED = 5383.2895 1-4 NB = 1827.9350 1-4 EEL = 24443.5280 VDWAALS = 52708.5025 EELEC = -485520.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 239035.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318128.5099 EKtot = 78266.4941 EPtot = -396395.0041 BOND = 1375.7991 ANGLE = 3728.0433 DIHED = 5360.1020 1-4 NB = 1811.1906 1-4 EEL = 24317.9624 VDWAALS = 52626.5654 EELEC = -485614.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 239036.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318127.2732 EKtot = 78193.8116 EPtot = -396321.0849 BOND = 1379.3216 ANGLE = 3704.1703 DIHED = 5392.2434 1-4 NB = 1761.9788 1-4 EEL = 24410.8756 VDWAALS = 52418.3092 EELEC = -485387.9838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 239037.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318126.9727 EKtot = 77996.1956 EPtot = -396123.1683 BOND = 1358.5531 ANGLE = 3760.1363 DIHED = 5392.4771 1-4 NB = 1786.1502 1-4 EEL = 24371.7604 VDWAALS = 52240.3154 EELEC = -485032.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 239038.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318127.9568 EKtot = 78319.3921 EPtot = -396447.3489 BOND = 1328.9405 ANGLE = 3691.9982 DIHED = 5388.5354 1-4 NB = 1797.3210 1-4 EEL = 24348.0128 VDWAALS = 52293.0365 EELEC = -485295.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 239039.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318126.9932 EKtot = 77991.8706 EPtot = -396118.8638 BOND = 1372.3831 ANGLE = 3732.6111 DIHED = 5449.2232 1-4 NB = 1795.9668 1-4 EEL = 24355.8912 VDWAALS = 51890.5160 EELEC = -484715.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 239040.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318127.1596 EKtot = 77917.9326 EPtot = -396045.0923 BOND = 1414.5210 ANGLE = 3701.9898 DIHED = 5403.7602 1-4 NB = 1818.4779 1-4 EEL = 24410.0556 VDWAALS = 52249.9167 EELEC = -485043.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 239041.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318129.3340 EKtot = 78222.6826 EPtot = -396352.0166 BOND = 1418.9238 ANGLE = 3694.0982 DIHED = 5395.3877 1-4 NB = 1787.0403 1-4 EEL = 24357.5135 VDWAALS = 52424.1625 EELEC = -485429.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 239042.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318127.1357 EKtot = 77894.7422 EPtot = -396021.8779 BOND = 1404.8150 ANGLE = 3678.5393 DIHED = 5389.0465 1-4 NB = 1795.0262 1-4 EEL = 24333.5698 VDWAALS = 52053.2877 EELEC = -484676.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3169E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 239043.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318128.7933 EKtot = 78290.0129 EPtot = -396418.8063 BOND = 1367.8121 ANGLE = 3677.6977 DIHED = 5366.9812 1-4 NB = 1800.2328 1-4 EEL = 24452.6679 VDWAALS = 52193.8345 EELEC = -485278.0325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 239044.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318125.9478 EKtot = 77864.1827 EPtot = -395990.1305 BOND = 1391.5710 ANGLE = 3714.3958 DIHED = 5405.8558 1-4 NB = 1791.3981 1-4 EEL = 24364.2036 VDWAALS = 52132.4350 EELEC = -484789.9898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 239045.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318127.9594 EKtot = 78182.4919 EPtot = -396310.4513 BOND = 1424.2425 ANGLE = 3659.4906 DIHED = 5390.8254 1-4 NB = 1785.7126 1-4 EEL = 24435.2181 VDWAALS = 52000.9373 EELEC = -485006.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 239046.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318128.7073 EKtot = 78009.7997 EPtot = -396138.5070 BOND = 1414.7196 ANGLE = 3753.5015 DIHED = 5408.5630 1-4 NB = 1779.1512 1-4 EEL = 24326.3264 VDWAALS = 52369.6572 EELEC = -485190.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 239047.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318129.9090 EKtot = 78291.7008 EPtot = -396421.6098 BOND = 1346.7540 ANGLE = 3734.9636 DIHED = 5385.9398 1-4 NB = 1774.0573 1-4 EEL = 24323.8732 VDWAALS = 52783.3716 EELEC = -485770.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 239048.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318127.1246 EKtot = 78196.1313 EPtot = -396323.2558 BOND = 1369.0671 ANGLE = 3733.4387 DIHED = 5394.9827 1-4 NB = 1800.2744 1-4 EEL = 24379.1125 VDWAALS = 52775.9242 EELEC = -485776.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 239049.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318129.5155 EKtot = 78143.6149 EPtot = -396273.1304 BOND = 1400.1980 ANGLE = 3653.1438 DIHED = 5391.7209 1-4 NB = 1782.8181 1-4 EEL = 24335.7947 VDWAALS = 52535.0232 EELEC = -485371.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 239050.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318127.0739 EKtot = 78204.1408 EPtot = -396331.2147 BOND = 1378.8154 ANGLE = 3677.2502 DIHED = 5393.0676 1-4 NB = 1813.4632 1-4 EEL = 24352.2678 VDWAALS = 53132.9209 EELEC = -486078.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3689E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 239051.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318128.2249 EKtot = 77959.0142 EPtot = -396087.2392 BOND = 1342.7881 ANGLE = 3739.2858 DIHED = 5386.1756 1-4 NB = 1793.2725 1-4 EEL = 24392.4032 VDWAALS = 52165.1466 EELEC = -484906.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 239052.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318129.6976 EKtot = 78329.9737 EPtot = -396459.6713 BOND = 1376.3371 ANGLE = 3708.9554 DIHED = 5374.6685 1-4 NB = 1803.9680 1-4 EEL = 24339.9048 VDWAALS = 53079.7677 EELEC = -486143.2729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 239053.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318126.3034 EKtot = 77933.4583 EPtot = -396059.7617 BOND = 1368.8629 ANGLE = 3746.7617 DIHED = 5369.7148 1-4 NB = 1781.2795 1-4 EEL = 24409.5278 VDWAALS = 52846.3533 EELEC = -485582.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 239054.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318126.0793 EKtot = 78052.8469 EPtot = -396178.9262 BOND = 1358.3278 ANGLE = 3688.3278 DIHED = 5379.7826 1-4 NB = 1778.7499 1-4 EEL = 24432.6000 VDWAALS = 52247.7145 EELEC = -485064.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 239055.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318127.1116 EKtot = 78070.2063 EPtot = -396197.3178 BOND = 1388.7263 ANGLE = 3619.3362 DIHED = 5412.9494 1-4 NB = 1779.9092 1-4 EEL = 24447.0373 VDWAALS = 52035.8425 EELEC = -484881.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 239056.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318126.5033 EKtot = 77995.3477 EPtot = -396121.8510 BOND = 1390.1170 ANGLE = 3647.1461 DIHED = 5377.9936 1-4 NB = 1806.2360 1-4 EEL = 24344.8355 VDWAALS = 52660.0712 EELEC = -485348.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 239057.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318125.6742 EKtot = 78177.3643 EPtot = -396303.0385 BOND = 1377.1600 ANGLE = 3736.5780 DIHED = 5359.5731 1-4 NB = 1771.6309 1-4 EEL = 24378.1661 VDWAALS = 52914.0838 EELEC = -485840.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 239058.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318128.0560 EKtot = 78047.3305 EPtot = -396175.3866 BOND = 1385.0533 ANGLE = 3662.9022 DIHED = 5374.2864 1-4 NB = 1787.6398 1-4 EEL = 24419.9237 VDWAALS = 52759.2272 EELEC = -485564.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 239059.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318128.1688 EKtot = 78358.7445 EPtot = -396486.9134 BOND = 1360.2111 ANGLE = 3755.7630 DIHED = 5395.7507 1-4 NB = 1794.2969 1-4 EEL = 24413.4343 VDWAALS = 52594.6578 EELEC = -485801.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 239060.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318128.3612 EKtot = 78481.7175 EPtot = -396610.0787 BOND = 1400.2247 ANGLE = 3732.3307 DIHED = 5367.6608 1-4 NB = 1818.0508 1-4 EEL = 24420.0796 VDWAALS = 52335.8068 EELEC = -485684.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 239061.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318127.0930 EKtot = 78286.7461 EPtot = -396413.8390 BOND = 1368.3446 ANGLE = 3780.2379 DIHED = 5356.6848 1-4 NB = 1759.6185 1-4 EEL = 24362.8997 VDWAALS = 52585.4302 EELEC = -485627.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 239062.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318127.7137 EKtot = 78215.5368 EPtot = -396343.2504 BOND = 1374.2275 ANGLE = 3706.1127 DIHED = 5390.1873 1-4 NB = 1800.1258 1-4 EEL = 24429.1305 VDWAALS = 53154.7111 EELEC = -486197.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 239063.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318128.5777 EKtot = 77854.6094 EPtot = -395983.1872 BOND = 1405.7277 ANGLE = 3725.0140 DIHED = 5395.2812 1-4 NB = 1778.0184 1-4 EEL = 24361.6841 VDWAALS = 52114.6766 EELEC = -484763.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 239064.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318128.7718 EKtot = 78381.3805 EPtot = -396510.1522 BOND = 1414.8851 ANGLE = 3731.9479 DIHED = 5381.0062 1-4 NB = 1785.9927 1-4 EEL = 24402.6742 VDWAALS = 52314.2956 EELEC = -485540.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 239065.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318126.8889 EKtot = 77802.9473 EPtot = -395929.8362 BOND = 1389.7803 ANGLE = 3789.4297 DIHED = 5383.9447 1-4 NB = 1786.1179 1-4 EEL = 24342.7745 VDWAALS = 52460.7817 EELEC = -485082.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 239066.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318127.8264 EKtot = 78371.4346 EPtot = -396499.2610 BOND = 1378.6285 ANGLE = 3732.5608 DIHED = 5406.7875 1-4 NB = 1781.1411 1-4 EEL = 24327.9948 VDWAALS = 53138.5876 EELEC = -486264.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 239067.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318127.5663 EKtot = 78093.1210 EPtot = -396220.6873 BOND = 1407.4817 ANGLE = 3727.2404 DIHED = 5409.3492 1-4 NB = 1833.6161 1-4 EEL = 24415.7530 VDWAALS = 52391.7288 EELEC = -485405.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 239068.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318128.1836 EKtot = 78093.8281 EPtot = -396222.0117 BOND = 1458.2826 ANGLE = 3722.6998 DIHED = 5364.3728 1-4 NB = 1786.3428 1-4 EEL = 24428.9509 VDWAALS = 52598.1396 EELEC = -485580.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 239069.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318128.2413 EKtot = 78459.8743 EPtot = -396588.1155 BOND = 1405.2537 ANGLE = 3768.0041 DIHED = 5323.6735 1-4 NB = 1784.0248 1-4 EEL = 24364.2143 VDWAALS = 52152.9833 EELEC = -485386.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 239070.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318129.2520 EKtot = 77982.1709 EPtot = -396111.4229 BOND = 1438.2435 ANGLE = 3730.5435 DIHED = 5394.3036 1-4 NB = 1795.6850 1-4 EEL = 24406.0348 VDWAALS = 52336.0766 EELEC = -485212.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 239071.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318128.3158 EKtot = 78272.2386 EPtot = -396400.5545 BOND = 1396.6004 ANGLE = 3730.6505 DIHED = 5404.6990 1-4 NB = 1796.0508 1-4 EEL = 24440.1984 VDWAALS = 52255.0774 EELEC = -485423.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 239072.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318127.6099 EKtot = 77772.0245 EPtot = -395899.6344 BOND = 1435.6085 ANGLE = 3776.8044 DIHED = 5369.2903 1-4 NB = 1780.1829 1-4 EEL = 24452.8624 VDWAALS = 52165.0771 EELEC = -484879.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 239073.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318126.9575 EKtot = 77958.4246 EPtot = -396085.3821 BOND = 1384.9658 ANGLE = 3783.2012 DIHED = 5343.8710 1-4 NB = 1801.4450 1-4 EEL = 24383.6335 VDWAALS = 52295.4111 EELEC = -485077.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 239074.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318127.5439 EKtot = 78008.0281 EPtot = -396135.5720 BOND = 1385.4338 ANGLE = 3775.4739 DIHED = 5401.0813 1-4 NB = 1795.3024 1-4 EEL = 24350.9675 VDWAALS = 52627.0842 EELEC = -485470.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 239075.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318128.1174 EKtot = 78292.3473 EPtot = -396420.4647 BOND = 1389.1656 ANGLE = 3685.9219 DIHED = 5362.2557 1-4 NB = 1810.9274 1-4 EEL = 24489.3455 VDWAALS = 52697.9112 EELEC = -485855.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 239076.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318128.3019 EKtot = 78452.9000 EPtot = -396581.2019 BOND = 1415.8073 ANGLE = 3779.4150 DIHED = 5378.2048 1-4 NB = 1790.5529 1-4 EEL = 24420.2693 VDWAALS = 52318.2974 EELEC = -485683.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 239077.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318127.7257 EKtot = 78252.5017 EPtot = -396380.2274 BOND = 1450.1539 ANGLE = 3748.1558 DIHED = 5378.1897 1-4 NB = 1795.9302 1-4 EEL = 24384.4507 VDWAALS = 53048.0626 EELEC = -486185.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 239078.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318127.6644 EKtot = 78061.1789 EPtot = -396188.8433 BOND = 1408.6430 ANGLE = 3737.1991 DIHED = 5360.0045 1-4 NB = 1793.3284 1-4 EEL = 24440.9920 VDWAALS = 52583.4522 EELEC = -485512.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 239079.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318126.1189 EKtot = 78382.8762 EPtot = -396508.9951 BOND = 1449.7951 ANGLE = 3701.2293 DIHED = 5401.2317 1-4 NB = 1782.8156 1-4 EEL = 24395.3978 VDWAALS = 52564.1454 EELEC = -485803.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 239080.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318127.7189 EKtot = 78214.5911 EPtot = -396342.3100 BOND = 1456.2100 ANGLE = 3687.7089 DIHED = 5391.5249 1-4 NB = 1787.0175 1-4 EEL = 24392.6192 VDWAALS = 52437.4168 EELEC = -485494.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 239081.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318127.6233 EKtot = 78027.1999 EPtot = -396154.8232 BOND = 1437.7428 ANGLE = 3760.6942 DIHED = 5420.6679 1-4 NB = 1792.2204 1-4 EEL = 24422.4138 VDWAALS = 52427.2291 EELEC = -485415.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 239082.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318128.8236 EKtot = 78169.4195 EPtot = -396298.2431 BOND = 1413.0795 ANGLE = 3737.1865 DIHED = 5407.5712 1-4 NB = 1748.0002 1-4 EEL = 24386.6958 VDWAALS = 51810.4805 EELEC = -484801.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 239083.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318128.3126 EKtot = 78281.3655 EPtot = -396409.6781 BOND = 1405.6316 ANGLE = 3740.8204 DIHED = 5371.0066 1-4 NB = 1791.5874 1-4 EEL = 24364.8421 VDWAALS = 52116.5890 EELEC = -485200.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 239084.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318126.6095 EKtot = 78126.1892 EPtot = -396252.7987 BOND = 1387.1910 ANGLE = 3734.9160 DIHED = 5412.0296 1-4 NB = 1797.7901 1-4 EEL = 24477.7279 VDWAALS = 52599.4696 EELEC = -485661.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 239085.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318126.1832 EKtot = 78165.9746 EPtot = -396292.1579 BOND = 1378.1085 ANGLE = 3828.8914 DIHED = 5362.9282 1-4 NB = 1779.7332 1-4 EEL = 24413.6055 VDWAALS = 52724.1981 EELEC = -485779.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 239086.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318128.6409 EKtot = 78319.0004 EPtot = -396447.6412 BOND = 1366.9387 ANGLE = 3701.8957 DIHED = 5404.5466 1-4 NB = 1795.1122 1-4 EEL = 24462.9348 VDWAALS = 52522.9784 EELEC = -485702.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 239087.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318127.6196 EKtot = 78108.8149 EPtot = -396236.4345 BOND = 1416.1014 ANGLE = 3699.7087 DIHED = 5320.8611 1-4 NB = 1791.1246 1-4 EEL = 24427.7843 VDWAALS = 52232.4528 EELEC = -485124.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 239088.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318127.7341 EKtot = 78130.1698 EPtot = -396257.9039 BOND = 1402.6784 ANGLE = 3676.2943 DIHED = 5399.6376 1-4 NB = 1819.0633 1-4 EEL = 24421.0549 VDWAALS = 52581.2494 EELEC = -485557.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 239089.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318129.1616 EKtot = 78206.3959 EPtot = -396335.5576 BOND = 1404.0157 ANGLE = 3726.0062 DIHED = 5378.1802 1-4 NB = 1793.8394 1-4 EEL = 24416.4265 VDWAALS = 52658.3682 EELEC = -485712.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 239090.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318128.8904 EKtot = 78156.7909 EPtot = -396285.6812 BOND = 1392.7894 ANGLE = 3698.2938 DIHED = 5361.9005 1-4 NB = 1788.8082 1-4 EEL = 24451.6108 VDWAALS = 52223.8722 EELEC = -485202.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 239091.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318127.6504 EKtot = 78083.1615 EPtot = -396210.8119 BOND = 1400.2945 ANGLE = 3723.6280 DIHED = 5316.4858 1-4 NB = 1789.8478 1-4 EEL = 24340.4580 VDWAALS = 52297.4447 EELEC = -485078.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 239092.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318126.3280 EKtot = 77912.1658 EPtot = -396038.4938 BOND = 1388.9812 ANGLE = 3714.4288 DIHED = 5361.6548 1-4 NB = 1804.6875 1-4 EEL = 24401.3052 VDWAALS = 52065.0240 EELEC = -484774.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 239093.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318128.0670 EKtot = 78081.6620 EPtot = -396209.7290 BOND = 1446.5847 ANGLE = 3685.5299 DIHED = 5369.0195 1-4 NB = 1795.6033 1-4 EEL = 24406.8400 VDWAALS = 53137.2167 EELEC = -486050.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 239094.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318126.7762 EKtot = 77805.3315 EPtot = -395932.1077 BOND = 1416.4697 ANGLE = 3740.8544 DIHED = 5360.7731 1-4 NB = 1802.6579 1-4 EEL = 24408.1170 VDWAALS = 52433.6012 EELEC = -485094.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 239095.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318127.5939 EKtot = 78267.1648 EPtot = -396394.7587 BOND = 1425.6223 ANGLE = 3682.3755 DIHED = 5389.9563 1-4 NB = 1779.5165 1-4 EEL = 24392.7135 VDWAALS = 52839.9375 EELEC = -485904.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 239096.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318126.8003 EKtot = 78098.8896 EPtot = -396225.6900 BOND = 1394.2731 ANGLE = 3749.2069 DIHED = 5350.8216 1-4 NB = 1798.0889 1-4 EEL = 24426.6658 VDWAALS = 52373.9150 EELEC = -485318.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9337E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 239097.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318126.7117 EKtot = 77965.6724 EPtot = -396092.3841 BOND = 1454.9728 ANGLE = 3723.7093 DIHED = 5414.8842 1-4 NB = 1758.2594 1-4 EEL = 24328.2674 VDWAALS = 52557.9204 EELEC = -485330.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 239098.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318130.5300 EKtot = 78271.6211 EPtot = -396402.1511 BOND = 1331.8666 ANGLE = 3746.9753 DIHED = 5395.3037 1-4 NB = 1786.2871 1-4 EEL = 24407.7429 VDWAALS = 52830.7033 EELEC = -485901.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 239099.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318128.2549 EKtot = 77921.1903 EPtot = -396049.4451 BOND = 1430.6734 ANGLE = 3707.8460 DIHED = 5363.5959 1-4 NB = 1802.4546 1-4 EEL = 24400.1881 VDWAALS = 52370.9516 EELEC = -485125.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 239100.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318129.0335 EKtot = 78264.8880 EPtot = -396393.9215 BOND = 1406.6052 ANGLE = 3740.2936 DIHED = 5366.2284 1-4 NB = 1787.8218 1-4 EEL = 24402.3912 VDWAALS = 52195.2896 EELEC = -485292.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 239101.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318129.4435 EKtot = 78292.5725 EPtot = -396422.0159 BOND = 1454.6320 ANGLE = 3745.8002 DIHED = 5367.4177 1-4 NB = 1761.9952 1-4 EEL = 24375.0133 VDWAALS = 52523.9487 EELEC = -485650.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 239102.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318127.7462 EKtot = 78034.2912 EPtot = -396162.0374 BOND = 1416.4541 ANGLE = 3796.3177 DIHED = 5364.6778 1-4 NB = 1801.1632 1-4 EEL = 24382.3297 VDWAALS = 52231.3513 EELEC = -485154.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 239103.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318128.8560 EKtot = 78370.6147 EPtot = -396499.4707 BOND = 1432.9199 ANGLE = 3732.8841 DIHED = 5403.4855 1-4 NB = 1778.7129 1-4 EEL = 24370.1194 VDWAALS = 52726.5669 EELEC = -485944.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 239104.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -318128.7818 EKtot = 78581.1249 EPtot = -396709.9067 BOND = 1423.5864 ANGLE = 3816.1259 DIHED = 5334.4769 1-4 NB = 1775.6040 1-4 EEL = 24346.1087 VDWAALS = 52043.3586 EELEC = -485449.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 239105.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318128.2123 EKtot = 78305.5481 EPtot = -396433.7604 BOND = 1394.8133 ANGLE = 3825.3806 DIHED = 5343.6585 1-4 NB = 1801.6366 1-4 EEL = 24438.5120 VDWAALS = 52467.8688 EELEC = -485705.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 239106.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318129.2390 EKtot = 77883.8437 EPtot = -396013.0827 BOND = 1455.1187 ANGLE = 3782.0656 DIHED = 5390.1105 1-4 NB = 1757.6810 1-4 EEL = 24367.7143 VDWAALS = 52033.7174 EELEC = -484799.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 239107.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318128.6442 EKtot = 77998.9162 EPtot = -396127.5603 BOND = 1385.2202 ANGLE = 3785.7291 DIHED = 5433.5270 1-4 NB = 1806.3125 1-4 EEL = 24429.6729 VDWAALS = 51847.0274 EELEC = -484815.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 239108.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318129.1905 EKtot = 77942.2073 EPtot = -396071.3977 BOND = 1438.5220 ANGLE = 3735.3381 DIHED = 5418.2026 1-4 NB = 1787.6501 1-4 EEL = 24374.4394 VDWAALS = 52851.0553 EELEC = -485676.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 239109.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318129.0097 EKtot = 78241.6989 EPtot = -396370.7086 BOND = 1439.3290 ANGLE = 3810.8881 DIHED = 5365.9885 1-4 NB = 1782.1740 1-4 EEL = 24324.3031 VDWAALS = 52394.0595 EELEC = -485487.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 239110.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318129.1799 EKtot = 78056.1014 EPtot = -396185.2813 BOND = 1387.2669 ANGLE = 3663.0729 DIHED = 5387.7444 1-4 NB = 1791.4565 1-4 EEL = 24432.8145 VDWAALS = 52775.0406 EELEC = -485622.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 239111.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318128.3220 EKtot = 78106.7199 EPtot = -396235.0418 BOND = 1422.4523 ANGLE = 3726.1956 DIHED = 5407.6075 1-4 NB = 1778.2663 1-4 EEL = 24480.3541 VDWAALS = 52697.9917 EELEC = -485747.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 239112.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318127.6871 EKtot = 78104.2424 EPtot = -396231.9295 BOND = 1402.5800 ANGLE = 3722.6849 DIHED = 5361.9705 1-4 NB = 1784.4073 1-4 EEL = 24414.7196 VDWAALS = 52369.8599 EELEC = -485288.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 239113.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318128.6020 EKtot = 77793.6286 EPtot = -395922.2305 BOND = 1415.3690 ANGLE = 3717.4330 DIHED = 5359.3687 1-4 NB = 1788.6110 1-4 EEL = 24367.2067 VDWAALS = 52273.7902 EELEC = -484844.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 239114.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318128.9420 EKtot = 78113.5883 EPtot = -396242.5303 BOND = 1377.2948 ANGLE = 3680.6315 DIHED = 5414.3352 1-4 NB = 1773.8694 1-4 EEL = 24464.2525 VDWAALS = 51862.9477 EELEC = -484815.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 239115.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318128.7496 EKtot = 78320.2656 EPtot = -396449.0152 BOND = 1377.4788 ANGLE = 3685.3059 DIHED = 5418.8148 1-4 NB = 1797.2113 1-4 EEL = 24509.1283 VDWAALS = 52552.5670 EELEC = -485789.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 239116.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318127.7417 EKtot = 78294.7954 EPtot = -396422.5372 BOND = 1421.1740 ANGLE = 3742.0942 DIHED = 5339.3426 1-4 NB = 1793.0129 1-4 EEL = 24440.5216 VDWAALS = 52478.5597 EELEC = -485637.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6782E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 239117.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318127.9041 EKtot = 78094.6625 EPtot = -396222.5666 BOND = 1394.2166 ANGLE = 3665.6151 DIHED = 5380.2088 1-4 NB = 1791.8603 1-4 EEL = 24383.8700 VDWAALS = 52523.1299 EELEC = -485361.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 239118.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318127.5444 EKtot = 78233.8506 EPtot = -396361.3950 BOND = 1406.1690 ANGLE = 3644.7312 DIHED = 5350.4108 1-4 NB = 1783.3117 1-4 EEL = 24395.6550 VDWAALS = 52346.8612 EELEC = -485288.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 239119.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318129.0139 EKtot = 78105.1630 EPtot = -396234.1770 BOND = 1369.4975 ANGLE = 3661.2847 DIHED = 5372.6049 1-4 NB = 1781.7292 1-4 EEL = 24432.9209 VDWAALS = 52261.8874 EELEC = -485114.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 239120.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318130.0393 EKtot = 78140.6949 EPtot = -396270.7342 BOND = 1342.9875 ANGLE = 3631.9342 DIHED = 5407.6409 1-4 NB = 1798.5467 1-4 EEL = 24415.6570 VDWAALS = 52400.8156 EELEC = -485268.3161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 239121.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318127.3638 EKtot = 78059.9133 EPtot = -396187.2771 BOND = 1391.6214 ANGLE = 3681.0007 DIHED = 5329.4748 1-4 NB = 1801.0003 1-4 EEL = 24486.3381 VDWAALS = 51855.1560 EELEC = -484731.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 239122.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318127.4266 EKtot = 78334.7758 EPtot = -396462.2024 BOND = 1350.4154 ANGLE = 3663.5314 DIHED = 5376.3106 1-4 NB = 1793.0105 1-4 EEL = 24473.0327 VDWAALS = 51785.1036 EELEC = -484903.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 239123.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318127.1362 EKtot = 78322.8712 EPtot = -396450.0074 BOND = 1361.3600 ANGLE = 3705.8360 DIHED = 5421.3359 1-4 NB = 1763.2900 1-4 EEL = 24407.9494 VDWAALS = 52387.0680 EELEC = -485496.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 239124.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318127.2310 EKtot = 78095.3813 EPtot = -396222.6123 BOND = 1384.2365 ANGLE = 3624.3758 DIHED = 5389.4599 1-4 NB = 1768.1879 1-4 EEL = 24449.1361 VDWAALS = 52621.3440 EELEC = -485459.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 239125.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318128.2690 EKtot = 78029.4189 EPtot = -396157.6879 BOND = 1380.9079 ANGLE = 3639.6051 DIHED = 5412.8542 1-4 NB = 1788.1082 1-4 EEL = 24438.8416 VDWAALS = 52297.0754 EELEC = -485115.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 239126.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318126.3455 EKtot = 78072.9124 EPtot = -396199.2579 BOND = 1432.1011 ANGLE = 3697.3412 DIHED = 5355.7864 1-4 NB = 1784.3283 1-4 EEL = 24381.9150 VDWAALS = 51727.3948 EELEC = -484578.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 239127.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318128.0787 EKtot = 77800.6273 EPtot = -395928.7060 BOND = 1458.9680 ANGLE = 3636.7374 DIHED = 5334.8926 1-4 NB = 1802.1852 1-4 EEL = 24464.5183 VDWAALS = 52382.1563 EELEC = -485008.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 239128.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318128.2123 EKtot = 78254.0909 EPtot = -396382.3033 BOND = 1371.6316 ANGLE = 3713.1356 DIHED = 5348.1356 1-4 NB = 1771.8863 1-4 EEL = 24432.4086 VDWAALS = 52260.7287 EELEC = -485280.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 239129.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318126.8164 EKtot = 78033.8045 EPtot = -396160.6209 BOND = 1339.3166 ANGLE = 3797.7330 DIHED = 5367.3381 1-4 NB = 1820.8317 1-4 EEL = 24376.7632 VDWAALS = 52336.9271 EELEC = -485199.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 239130.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318128.2338 EKtot = 78131.8172 EPtot = -396260.0510 BOND = 1374.7779 ANGLE = 3643.6930 DIHED = 5349.4455 1-4 NB = 1814.5873 1-4 EEL = 24520.7771 VDWAALS = 52251.0820 EELEC = -485214.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 239131.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318127.4868 EKtot = 78286.9880 EPtot = -396414.4748 BOND = 1374.0257 ANGLE = 3717.3319 DIHED = 5369.4566 1-4 NB = 1792.2326 1-4 EEL = 24497.7608 VDWAALS = 53016.3329 EELEC = -486181.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 239132.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318128.0191 EKtot = 78094.1885 EPtot = -396222.2076 BOND = 1419.7515 ANGLE = 3687.6599 DIHED = 5333.9991 1-4 NB = 1811.7074 1-4 EEL = 24377.0145 VDWAALS = 52598.8707 EELEC = -485451.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 239133.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318127.5722 EKtot = 78162.4816 EPtot = -396290.0538 BOND = 1404.4941 ANGLE = 3692.1030 DIHED = 5347.8705 1-4 NB = 1804.6341 1-4 EEL = 24429.9778 VDWAALS = 52646.6080 EELEC = -485615.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 239134.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318127.9131 EKtot = 78149.3289 EPtot = -396277.2420 BOND = 1359.2182 ANGLE = 3695.9735 DIHED = 5329.6340 1-4 NB = 1807.6239 1-4 EEL = 24424.6281 VDWAALS = 52289.8597 EELEC = -485184.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 239135.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318126.3260 EKtot = 78278.4496 EPtot = -396404.7757 BOND = 1359.7736 ANGLE = 3742.6777 DIHED = 5320.6345 1-4 NB = 1783.1716 1-4 EEL = 24481.4432 VDWAALS = 52645.1131 EELEC = -485737.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 239136.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318127.8918 EKtot = 78421.9895 EPtot = -396549.8813 BOND = 1360.0149 ANGLE = 3670.6575 DIHED = 5375.8017 1-4 NB = 1804.4295 1-4 EEL = 24449.3763 VDWAALS = 52090.9203 EELEC = -485301.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 239137.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318126.7241 EKtot = 78081.4219 EPtot = -396208.1459 BOND = 1347.4744 ANGLE = 3720.1177 DIHED = 5336.3309 1-4 NB = 1783.2553 1-4 EEL = 24398.2164 VDWAALS = 53002.3165 EELEC = -485795.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 239138.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318126.6348 EKtot = 78214.4671 EPtot = -396341.1019 BOND = 1441.5260 ANGLE = 3719.7686 DIHED = 5370.0451 1-4 NB = 1778.1057 1-4 EEL = 24354.3339 VDWAALS = 52468.6054 EELEC = -485473.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 239139.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318127.2101 EKtot = 77903.4381 EPtot = -396030.6482 BOND = 1400.0043 ANGLE = 3712.4752 DIHED = 5372.1154 1-4 NB = 1834.2650 1-4 EEL = 24452.4942 VDWAALS = 52321.0487 EELEC = -485123.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 239140.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318127.9269 EKtot = 78121.4812 EPtot = -396249.4081 BOND = 1348.0772 ANGLE = 3775.2321 DIHED = 5404.6409 1-4 NB = 1783.9008 1-4 EEL = 24402.5768 VDWAALS = 52790.8006 EELEC = -485754.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 239141.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318126.9593 EKtot = 77981.9949 EPtot = -396108.9542 BOND = 1422.6412 ANGLE = 3739.8773 DIHED = 5371.4455 1-4 NB = 1780.7012 1-4 EEL = 24399.8021 VDWAALS = 52999.9397 EELEC = -485823.3612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3349E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 239142.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318127.9886 EKtot = 78228.5680 EPtot = -396356.5566 BOND = 1395.0756 ANGLE = 3686.7765 DIHED = 5353.2552 1-4 NB = 1794.9088 1-4 EEL = 24485.7973 VDWAALS = 52874.6451 EELEC = -485947.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 239143.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318127.7216 EKtot = 78209.4366 EPtot = -396337.1582 BOND = 1331.6107 ANGLE = 3679.2687 DIHED = 5408.9300 1-4 NB = 1806.6770 1-4 EEL = 24394.6395 VDWAALS = 52412.6987 EELEC = -485370.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 239144.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318127.3601 EKtot = 78339.8845 EPtot = -396467.2447 BOND = 1349.7274 ANGLE = 3711.0817 DIHED = 5348.8914 1-4 NB = 1786.6001 1-4 EEL = 24305.9335 VDWAALS = 52767.3331 EELEC = -485736.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 239145.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318128.1347 EKtot = 78090.5119 EPtot = -396218.6466 BOND = 1356.9014 ANGLE = 3685.3330 DIHED = 5349.5127 1-4 NB = 1796.2466 1-4 EEL = 24455.8805 VDWAALS = 52538.0050 EELEC = -485400.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 239146.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318128.5096 EKtot = 78074.8820 EPtot = -396203.3916 BOND = 1398.6008 ANGLE = 3691.8780 DIHED = 5372.1490 1-4 NB = 1783.0034 1-4 EEL = 24332.3312 VDWAALS = 52429.6420 EELEC = -485210.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 239147.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318129.6943 EKtot = 78234.1092 EPtot = -396363.8035 BOND = 1401.6690 ANGLE = 3627.4231 DIHED = 5363.7960 1-4 NB = 1779.3492 1-4 EEL = 24471.5243 VDWAALS = 52373.2093 EELEC = -485380.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 239148.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -318127.4578 EKtot = 78587.7928 EPtot = -396715.2506 BOND = 1385.8375 ANGLE = 3655.5175 DIHED = 5362.7549 1-4 NB = 1779.4870 1-4 EEL = 24421.5604 VDWAALS = 53073.7536 EELEC = -486394.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 239149.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318128.0831 EKtot = 78552.6376 EPtot = -396680.7206 BOND = 1428.9144 ANGLE = 3654.7605 DIHED = 5369.2520 1-4 NB = 1774.4706 1-4 EEL = 24369.5701 VDWAALS = 52164.1628 EELEC = -485441.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 239150.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318127.0731 EKtot = 78274.5240 EPtot = -396401.5971 BOND = 1320.0137 ANGLE = 3673.6837 DIHED = 5384.4438 1-4 NB = 1813.7963 1-4 EEL = 24470.1646 VDWAALS = 52073.6387 EELEC = -485137.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 239151.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318127.3101 EKtot = 77814.0900 EPtot = -395941.4001 BOND = 1353.7156 ANGLE = 3768.3628 DIHED = 5365.8616 1-4 NB = 1803.7307 1-4 EEL = 24472.0012 VDWAALS = 51711.2952 EELEC = -484416.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 239152.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318127.2024 EKtot = 78105.2729 EPtot = -396232.4754 BOND = 1397.4546 ANGLE = 3677.0395 DIHED = 5371.6158 1-4 NB = 1817.2981 1-4 EEL = 24454.9421 VDWAALS = 52789.7942 EELEC = -485740.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 239153.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318125.6952 EKtot = 77973.9153 EPtot = -396099.6105 BOND = 1391.9623 ANGLE = 3751.1868 DIHED = 5408.9302 1-4 NB = 1778.6246 1-4 EEL = 24397.7962 VDWAALS = 52368.6563 EELEC = -485196.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 239154.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318127.3624 EKtot = 77799.7913 EPtot = -395927.1537 BOND = 1368.5735 ANGLE = 3755.5513 DIHED = 5388.9251 1-4 NB = 1782.8853 1-4 EEL = 24408.1251 VDWAALS = 52429.1595 EELEC = -485060.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 239155.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318127.8269 EKtot = 77926.5996 EPtot = -396054.4265 BOND = 1410.6562 ANGLE = 3717.4073 DIHED = 5391.5197 1-4 NB = 1777.2408 1-4 EEL = 24353.3506 VDWAALS = 52162.7678 EELEC = -484867.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 239156.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318126.7938 EKtot = 78024.4456 EPtot = -396151.2393 BOND = 1349.1591 ANGLE = 3749.6677 DIHED = 5376.3920 1-4 NB = 1766.7511 1-4 EEL = 24408.4291 VDWAALS = 52275.5597 EELEC = -485077.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 239157.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318126.4968 EKtot = 77852.7571 EPtot = -395979.2538 BOND = 1409.8100 ANGLE = 3749.5212 DIHED = 5374.9529 1-4 NB = 1784.9849 1-4 EEL = 24324.5434 VDWAALS = 52619.5030 EELEC = -485242.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 239158.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318125.7015 EKtot = 77888.3320 EPtot = -396014.0335 BOND = 1365.0715 ANGLE = 3738.2787 DIHED = 5378.1420 1-4 NB = 1778.0801 1-4 EEL = 24428.6775 VDWAALS = 52247.2299 EELEC = -484949.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 239159.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318126.9076 EKtot = 77999.3594 EPtot = -396126.2670 BOND = 1408.7232 ANGLE = 3758.7805 DIHED = 5418.7433 1-4 NB = 1781.4979 1-4 EEL = 24332.3719 VDWAALS = 52244.1983 EELEC = -485070.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 239160.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318129.4425 EKtot = 78315.9212 EPtot = -396445.3637 BOND = 1436.7586 ANGLE = 3737.9000 DIHED = 5440.1607 1-4 NB = 1755.0562 1-4 EEL = 24378.7210 VDWAALS = 51783.3156 EELEC = -484977.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 239161.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318128.4736 EKtot = 78152.8888 EPtot = -396281.3624 BOND = 1402.2151 ANGLE = 3756.6429 DIHED = 5363.3347 1-4 NB = 1783.8692 1-4 EEL = 24403.8298 VDWAALS = 52705.0359 EELEC = -485696.2900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 239162.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318127.8597 EKtot = 78250.2704 EPtot = -396378.1300 BOND = 1411.8018 ANGLE = 3709.2765 DIHED = 5446.1138 1-4 NB = 1761.8757 1-4 EEL = 24412.5112 VDWAALS = 52641.0419 EELEC = -485760.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 239163.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318128.1589 EKtot = 77965.9294 EPtot = -396094.0883 BOND = 1383.2454 ANGLE = 3769.9557 DIHED = 5401.8448 1-4 NB = 1795.3977 1-4 EEL = 24436.3754 VDWAALS = 51810.1152 EELEC = -484691.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 239164.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318129.0104 EKtot = 78161.6540 EPtot = -396290.6643 BOND = 1375.9624 ANGLE = 3689.8930 DIHED = 5395.4909 1-4 NB = 1812.4143 1-4 EEL = 24397.7452 VDWAALS = 52338.0961 EELEC = -485300.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 239165.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318128.1510 EKtot = 78196.5473 EPtot = -396324.6983 BOND = 1387.9985 ANGLE = 3695.8279 DIHED = 5404.9684 1-4 NB = 1787.1968 1-4 EEL = 24388.7080 VDWAALS = 52324.6953 EELEC = -485314.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 239166.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318128.5860 EKtot = 78225.3078 EPtot = -396353.8937 BOND = 1401.7995 ANGLE = 3747.8216 DIHED = 5377.1312 1-4 NB = 1771.1319 1-4 EEL = 24318.9386 VDWAALS = 52514.7459 EELEC = -485485.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 239167.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318128.8055 EKtot = 78448.5814 EPtot = -396577.3869 BOND = 1377.3374 ANGLE = 3741.0192 DIHED = 5364.2371 1-4 NB = 1802.5834 1-4 EEL = 24440.2326 VDWAALS = 52828.0353 EELEC = -486130.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 239168.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318129.1874 EKtot = 77802.9036 EPtot = -395932.0910 BOND = 1352.9993 ANGLE = 3737.1033 DIHED = 5405.8594 1-4 NB = 1777.8612 1-4 EEL = 24466.0856 VDWAALS = 52157.0215 EELEC = -484829.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 239169.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318128.5659 EKtot = 77966.9421 EPtot = -396095.5080 BOND = 1435.7356 ANGLE = 3701.8232 DIHED = 5372.9527 1-4 NB = 1785.5103 1-4 EEL = 24409.2499 VDWAALS = 52306.2682 EELEC = -485107.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 239170.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318128.1103 EKtot = 77993.8300 EPtot = -396121.9403 BOND = 1422.3236 ANGLE = 3742.6799 DIHED = 5432.4993 1-4 NB = 1807.7705 1-4 EEL = 24441.4884 VDWAALS = 52390.5657 EELEC = -485359.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 239171.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318128.9368 EKtot = 77898.7383 EPtot = -396027.6751 BOND = 1394.4818 ANGLE = 3704.5337 DIHED = 5375.4441 1-4 NB = 1809.9390 1-4 EEL = 24424.5406 VDWAALS = 52203.7655 EELEC = -484940.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 239172.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318126.7125 EKtot = 78242.5662 EPtot = -396369.2787 BOND = 1403.6503 ANGLE = 3779.7486 DIHED = 5380.7084 1-4 NB = 1785.9405 1-4 EEL = 24370.3001 VDWAALS = 52586.2537 EELEC = -485675.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 239173.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318126.9025 EKtot = 77923.7526 EPtot = -396050.6551 BOND = 1410.0266 ANGLE = 3692.4469 DIHED = 5382.1702 1-4 NB = 1813.4938 1-4 EEL = 24407.6364 VDWAALS = 52566.6361 EELEC = -485323.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 239174.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318128.0093 EKtot = 78185.2169 EPtot = -396313.2263 BOND = 1417.6954 ANGLE = 3750.6985 DIHED = 5390.5378 1-4 NB = 1769.2605 1-4 EEL = 24447.5217 VDWAALS = 52499.7664 EELEC = -485588.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 239175.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318129.6407 EKtot = 78188.4471 EPtot = -396318.0878 BOND = 1406.4705 ANGLE = 3653.9778 DIHED = 5413.6027 1-4 NB = 1792.4717 1-4 EEL = 24413.2539 VDWAALS = 52544.2522 EELEC = -485542.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 239176.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318128.7828 EKtot = 78386.4778 EPtot = -396515.2606 BOND = 1374.7089 ANGLE = 3636.7772 DIHED = 5370.0137 1-4 NB = 1770.6319 1-4 EEL = 24437.1431 VDWAALS = 52411.4293 EELEC = -485515.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 239177.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318127.3322 EKtot = 78017.9615 EPtot = -396145.2936 BOND = 1385.1272 ANGLE = 3736.9747 DIHED = 5402.8152 1-4 NB = 1782.8575 1-4 EEL = 24407.3876 VDWAALS = 52322.0128 EELEC = -485182.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 239178.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318128.4224 EKtot = 77999.6571 EPtot = -396128.0795 BOND = 1350.3985 ANGLE = 3686.5751 DIHED = 5445.4808 1-4 NB = 1795.5712 1-4 EEL = 24384.3270 VDWAALS = 53004.0973 EELEC = -485794.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 239179.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318127.3189 EKtot = 77881.8331 EPtot = -396009.1521 BOND = 1376.4503 ANGLE = 3643.7580 DIHED = 5372.4463 1-4 NB = 1806.0035 1-4 EEL = 24451.1821 VDWAALS = 51951.6760 EELEC = -484610.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 239180.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318131.3277 EKtot = 78492.3730 EPtot = -396623.7007 BOND = 1374.9846 ANGLE = 3628.6178 DIHED = 5384.9014 1-4 NB = 1833.8496 1-4 EEL = 24439.2829 VDWAALS = 52438.8146 EELEC = -485724.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 239181.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318128.1248 EKtot = 78137.3746 EPtot = -396265.4994 BOND = 1358.1022 ANGLE = 3746.4272 DIHED = 5367.7599 1-4 NB = 1786.3893 1-4 EEL = 24437.7479 VDWAALS = 52182.8791 EELEC = -485144.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 239182.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318125.5085 EKtot = 77998.3170 EPtot = -396123.8255 BOND = 1377.6109 ANGLE = 3682.0340 DIHED = 5363.7404 1-4 NB = 1786.7934 1-4 EEL = 24379.0408 VDWAALS = 52679.0257 EELEC = -485392.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 239183.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318127.1692 EKtot = 77946.5398 EPtot = -396073.7090 BOND = 1378.2882 ANGLE = 3770.2854 DIHED = 5365.0951 1-4 NB = 1751.7532 1-4 EEL = 24341.2912 VDWAALS = 52373.3909 EELEC = -485053.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 239184.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318128.0263 EKtot = 78481.4252 EPtot = -396609.4515 BOND = 1334.0954 ANGLE = 3682.5011 DIHED = 5328.9488 1-4 NB = 1802.6265 1-4 EEL = 24470.2376 VDWAALS = 52702.1293 EELEC = -485929.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 239185.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318127.4609 EKtot = 77671.4367 EPtot = -395798.8975 BOND = 1416.5701 ANGLE = 3690.2215 DIHED = 5387.6930 1-4 NB = 1772.6435 1-4 EEL = 24384.4993 VDWAALS = 51984.4139 EELEC = -484434.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 239186.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318127.4977 EKtot = 78123.0151 EPtot = -396250.5128 BOND = 1368.6417 ANGLE = 3697.9882 DIHED = 5384.5337 1-4 NB = 1773.3071 1-4 EEL = 24345.6567 VDWAALS = 52711.2056 EELEC = -485531.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 239187.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -318129.1707 EKtot = 78581.8460 EPtot = -396711.0167 BOND = 1404.7036 ANGLE = 3639.0444 DIHED = 5356.2004 1-4 NB = 1790.1726 1-4 EEL = 24456.9530 VDWAALS = 52131.3660 EELEC = -485489.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 239188.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318128.3928 EKtot = 78200.2826 EPtot = -396328.6753 BOND = 1412.2957 ANGLE = 3711.7560 DIHED = 5414.7589 1-4 NB = 1802.1059 1-4 EEL = 24444.4754 VDWAALS = 52694.9953 EELEC = -485809.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 239189.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318129.9658 EKtot = 78113.1320 EPtot = -396243.0977 BOND = 1351.4606 ANGLE = 3724.2795 DIHED = 5378.5045 1-4 NB = 1776.8014 1-4 EEL = 24408.8763 VDWAALS = 52646.0945 EELEC = -485529.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 239190.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318127.8632 EKtot = 78063.0975 EPtot = -396190.9606 BOND = 1380.7888 ANGLE = 3762.1452 DIHED = 5397.1062 1-4 NB = 1768.8550 1-4 EEL = 24371.8431 VDWAALS = 53041.0190 EELEC = -485912.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 239191.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318129.4078 EKtot = 78274.8692 EPtot = -396404.2770 BOND = 1351.9633 ANGLE = 3667.1840 DIHED = 5403.0603 1-4 NB = 1782.2810 1-4 EEL = 24383.9027 VDWAALS = 52147.4341 EELEC = -485140.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 239192.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318129.0328 EKtot = 78152.5034 EPtot = -396281.5362 BOND = 1347.7432 ANGLE = 3665.0886 DIHED = 5358.2901 1-4 NB = 1801.2642 1-4 EEL = 24418.0005 VDWAALS = 52586.2517 EELEC = -485458.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 239193.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318128.1181 EKtot = 78085.5286 EPtot = -396213.6467 BOND = 1354.4581 ANGLE = 3756.7008 DIHED = 5348.9966 1-4 NB = 1794.8918 1-4 EEL = 24407.2198 VDWAALS = 52750.7631 EELEC = -485626.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 239194.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318129.3922 EKtot = 78008.8459 EPtot = -396138.2380 BOND = 1373.5774 ANGLE = 3665.4875 DIHED = 5397.1148 1-4 NB = 1801.8335 1-4 EEL = 24460.2889 VDWAALS = 52415.4827 EELEC = -485252.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 239195.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318127.5635 EKtot = 78052.4036 EPtot = -396179.9672 BOND = 1410.2521 ANGLE = 3735.2529 DIHED = 5403.8294 1-4 NB = 1801.5290 1-4 EEL = 24432.3834 VDWAALS = 52454.0404 EELEC = -485417.2543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 239196.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318127.4178 EKtot = 77888.6196 EPtot = -396016.0375 BOND = 1412.4697 ANGLE = 3741.6422 DIHED = 5399.5675 1-4 NB = 1759.8783 1-4 EEL = 24342.2809 VDWAALS = 52385.1043 EELEC = -485056.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 239197.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318129.7552 EKtot = 78125.1316 EPtot = -396254.8868 BOND = 1362.8013 ANGLE = 3555.2094 DIHED = 5404.7322 1-4 NB = 1796.1861 1-4 EEL = 24428.0175 VDWAALS = 52276.3481 EELEC = -485078.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 239198.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318127.8017 EKtot = 78076.5834 EPtot = -396204.3852 BOND = 1353.8770 ANGLE = 3652.7927 DIHED = 5366.9447 1-4 NB = 1771.5696 1-4 EEL = 24337.8167 VDWAALS = 52433.9035 EELEC = -485121.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 239199.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318127.6989 EKtot = 78163.3733 EPtot = -396291.0722 BOND = 1381.4482 ANGLE = 3629.2126 DIHED = 5362.9124 1-4 NB = 1796.3131 1-4 EEL = 24463.0415 VDWAALS = 52430.8046 EELEC = -485354.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 239200.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318128.1883 EKtot = 78123.6713 EPtot = -396251.8596 BOND = 1396.2404 ANGLE = 3710.4971 DIHED = 5406.6367 1-4 NB = 1775.6287 1-4 EEL = 24418.2380 VDWAALS = 51759.1022 EELEC = -484718.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9282E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 239201.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318127.5378 EKtot = 78235.7680 EPtot = -396363.3058 BOND = 1333.9626 ANGLE = 3733.6050 DIHED = 5385.1175 1-4 NB = 1802.4620 1-4 EEL = 24340.5726 VDWAALS = 52411.0457 EELEC = -485370.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 239202.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318128.0856 EKtot = 78006.2114 EPtot = -396134.2970 BOND = 1399.9957 ANGLE = 3682.3021 DIHED = 5346.5011 1-4 NB = 1779.3053 1-4 EEL = 24374.4073 VDWAALS = 52475.6060 EELEC = -485192.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 239203.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.6049 EKtot = 78167.8919 EPtot = -396296.4969 BOND = 1365.4738 ANGLE = 3716.8972 DIHED = 5383.5922 1-4 NB = 1791.9823 1-4 EEL = 24362.7517 VDWAALS = 52345.3855 EELEC = -485262.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 239204.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318128.7442 EKtot = 78350.9914 EPtot = -396479.7356 BOND = 1406.3070 ANGLE = 3722.8622 DIHED = 5337.4622 1-4 NB = 1789.3865 1-4 EEL = 24372.6342 VDWAALS = 52808.8097 EELEC = -485917.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 239205.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318129.8558 EKtot = 78298.9619 EPtot = -396428.8177 BOND = 1412.5268 ANGLE = 3711.4571 DIHED = 5402.0387 1-4 NB = 1794.4968 1-4 EEL = 24367.0522 VDWAALS = 52440.6086 EELEC = -485556.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 239206.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318127.5174 EKtot = 78067.9442 EPtot = -396195.4616 BOND = 1424.7589 ANGLE = 3695.4221 DIHED = 5351.1308 1-4 NB = 1774.1438 1-4 EEL = 24430.6091 VDWAALS = 52535.2465 EELEC = -485406.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 239207.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318129.0780 EKtot = 78256.5570 EPtot = -396385.6350 BOND = 1346.7566 ANGLE = 3723.9907 DIHED = 5384.0949 1-4 NB = 1779.8712 1-4 EEL = 24427.2286 VDWAALS = 52214.9763 EELEC = -485262.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 239208.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318128.5823 EKtot = 78525.6183 EPtot = -396654.2006 BOND = 1402.9161 ANGLE = 3730.2392 DIHED = 5351.6680 1-4 NB = 1798.3879 1-4 EEL = 24369.7818 VDWAALS = 52304.3526 EELEC = -485611.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 239209.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.8651 EKtot = 78118.2424 EPtot = -396247.1075 BOND = 1385.0467 ANGLE = 3690.0876 DIHED = 5398.8613 1-4 NB = 1781.1020 1-4 EEL = 24350.0453 VDWAALS = 52890.1920 EELEC = -485742.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 239210.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -318126.6941 EKtot = 77621.1770 EPtot = -395747.8711 BOND = 1378.6928 ANGLE = 3738.5409 DIHED = 5369.8528 1-4 NB = 1800.6095 1-4 EEL = 24308.9476 VDWAALS = 52098.8256 EELEC = -484443.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 239211.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318128.6125 EKtot = 78245.0940 EPtot = -396373.7064 BOND = 1393.3938 ANGLE = 3652.8459 DIHED = 5350.9187 1-4 NB = 1796.1749 1-4 EEL = 24388.0025 VDWAALS = 52572.5035 EELEC = -485527.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 239212.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318127.7447 EKtot = 78052.9502 EPtot = -396180.6949 BOND = 1413.9972 ANGLE = 3699.8838 DIHED = 5364.7722 1-4 NB = 1800.7720 1-4 EEL = 24434.7593 VDWAALS = 52636.2245 EELEC = -485531.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 239213.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318128.8338 EKtot = 78094.7944 EPtot = -396223.6281 BOND = 1432.9595 ANGLE = 3658.7763 DIHED = 5378.5546 1-4 NB = 1805.2852 1-4 EEL = 24372.7449 VDWAALS = 52626.1399 EELEC = -485498.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 239214.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318127.4749 EKtot = 78332.6782 EPtot = -396460.1530 BOND = 1394.8204 ANGLE = 3711.1755 DIHED = 5362.6829 1-4 NB = 1798.9559 1-4 EEL = 24364.0980 VDWAALS = 52511.0546 EELEC = -485602.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 239215.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318128.3048 EKtot = 78096.8122 EPtot = -396225.1170 BOND = 1400.3656 ANGLE = 3725.0809 DIHED = 5357.9263 1-4 NB = 1786.2872 1-4 EEL = 24403.3860 VDWAALS = 53033.9757 EELEC = -485932.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 239216.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318129.0555 EKtot = 78224.6404 EPtot = -396353.6959 BOND = 1393.0087 ANGLE = 3720.0024 DIHED = 5371.2074 1-4 NB = 1780.0804 1-4 EEL = 24342.0704 VDWAALS = 52698.8417 EELEC = -485658.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 239217.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318129.7272 EKtot = 78149.9369 EPtot = -396279.6640 BOND = 1412.0855 ANGLE = 3661.4110 DIHED = 5388.4856 1-4 NB = 1795.0288 1-4 EEL = 24365.3229 VDWAALS = 52724.0371 EELEC = -485626.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 239218.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318129.2555 EKtot = 78010.6180 EPtot = -396139.8735 BOND = 1455.1653 ANGLE = 3697.7206 DIHED = 5371.7586 1-4 NB = 1791.8623 1-4 EEL = 24400.1441 VDWAALS = 52241.1582 EELEC = -485097.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 239219.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.3687 EKtot = 78117.3360 EPtot = -396245.7047 BOND = 1410.1246 ANGLE = 3709.0588 DIHED = 5366.8353 1-4 NB = 1828.0989 1-4 EEL = 24392.2594 VDWAALS = 52104.4626 EELEC = -485056.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 239220.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318129.5494 EKtot = 78366.6059 EPtot = -396496.1553 BOND = 1374.2388 ANGLE = 3722.3549 DIHED = 5397.0227 1-4 NB = 1800.5823 1-4 EEL = 24447.3908 VDWAALS = 52946.4780 EELEC = -486184.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 239221.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318130.0330 EKtot = 78412.8130 EPtot = -396542.8460 BOND = 1394.3968 ANGLE = 3697.5675 DIHED = 5422.6145 1-4 NB = 1802.7930 1-4 EEL = 24426.8217 VDWAALS = 52701.0089 EELEC = -485988.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7676E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 239222.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318128.2181 EKtot = 78383.3921 EPtot = -396511.6102 BOND = 1373.8974 ANGLE = 3761.7480 DIHED = 5399.1179 1-4 NB = 1780.4392 1-4 EEL = 24402.8313 VDWAALS = 52210.4619 EELEC = -485440.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 239223.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318129.3511 EKtot = 78084.4744 EPtot = -396213.8255 BOND = 1406.6933 ANGLE = 3775.3463 DIHED = 5389.1700 1-4 NB = 1792.3570 1-4 EEL = 24394.3071 VDWAALS = 52190.6371 EELEC = -485162.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 239224.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318130.2568 EKtot = 78353.4816 EPtot = -396483.7385 BOND = 1384.9133 ANGLE = 3729.0225 DIHED = 5413.1252 1-4 NB = 1770.3050 1-4 EEL = 24394.7740 VDWAALS = 52656.4598 EELEC = -485832.3382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 239225.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318130.2629 EKtot = 78132.3143 EPtot = -396262.5771 BOND = 1411.8754 ANGLE = 3684.5470 DIHED = 5403.2889 1-4 NB = 1771.9450 1-4 EEL = 24432.0822 VDWAALS = 52569.6933 EELEC = -485536.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 239226.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318128.2968 EKtot = 78048.8287 EPtot = -396177.1255 BOND = 1395.8489 ANGLE = 3737.8406 DIHED = 5425.0579 1-4 NB = 1790.2306 1-4 EEL = 24364.3538 VDWAALS = 52310.6757 EELEC = -485201.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 239227.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318129.5104 EKtot = 78296.9121 EPtot = -396426.4225 BOND = 1432.9267 ANGLE = 3678.7041 DIHED = 5390.8004 1-4 NB = 1795.3318 1-4 EEL = 24370.0250 VDWAALS = 52576.9616 EELEC = -485671.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 239228.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318127.4116 EKtot = 78357.1115 EPtot = -396484.5231 BOND = 1379.2473 ANGLE = 3807.5387 DIHED = 5377.6020 1-4 NB = 1772.1445 1-4 EEL = 24371.2680 VDWAALS = 52365.3781 EELEC = -485557.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 239229.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318127.1291 EKtot = 77950.5502 EPtot = -396077.6793 BOND = 1421.1347 ANGLE = 3758.3967 DIHED = 5489.9211 1-4 NB = 1753.9966 1-4 EEL = 24322.4495 VDWAALS = 51917.4238 EELEC = -484741.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 239230.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318126.7904 EKtot = 78064.4530 EPtot = -396191.2434 BOND = 1358.5919 ANGLE = 3795.0869 DIHED = 5371.3710 1-4 NB = 1821.6210 1-4 EEL = 24320.3085 VDWAALS = 52538.5598 EELEC = -485396.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 239231.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318128.1555 EKtot = 78219.7715 EPtot = -396347.9271 BOND = 1390.4735 ANGLE = 3697.9149 DIHED = 5410.2778 1-4 NB = 1813.0589 1-4 EEL = 24424.6772 VDWAALS = 52345.3448 EELEC = -485429.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 239232.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318129.9233 EKtot = 78266.4733 EPtot = -396396.3966 BOND = 1361.1018 ANGLE = 3736.6189 DIHED = 5391.6195 1-4 NB = 1783.2296 1-4 EEL = 24415.5766 VDWAALS = 52492.4590 EELEC = -485577.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 239233.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318127.5556 EKtot = 78251.2427 EPtot = -396378.7983 BOND = 1426.7442 ANGLE = 3639.6079 DIHED = 5377.0514 1-4 NB = 1770.3808 1-4 EEL = 24381.0548 VDWAALS = 52207.9154 EELEC = -485181.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 239234.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318129.1086 EKtot = 78285.0077 EPtot = -396414.1163 BOND = 1432.3828 ANGLE = 3700.6925 DIHED = 5399.1543 1-4 NB = 1811.4015 1-4 EEL = 24384.5131 VDWAALS = 52312.8450 EELEC = -485455.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 239235.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318128.9155 EKtot = 78351.3300 EPtot = -396480.2455 BOND = 1383.9687 ANGLE = 3671.2226 DIHED = 5395.4132 1-4 NB = 1791.9706 1-4 EEL = 24478.2744 VDWAALS = 52337.9283 EELEC = -485539.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 239236.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318127.8320 EKtot = 77930.4766 EPtot = -396058.3086 BOND = 1389.7632 ANGLE = 3774.4015 DIHED = 5448.1892 1-4 NB = 1761.0974 1-4 EEL = 24306.3795 VDWAALS = 52779.4579 EELEC = -485517.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 239237.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318127.2133 EKtot = 77778.1231 EPtot = -395905.3363 BOND = 1360.8103 ANGLE = 3702.7828 DIHED = 5427.7470 1-4 NB = 1779.3195 1-4 EEL = 24386.3922 VDWAALS = 52646.7133 EELEC = -485209.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 239238.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318129.0200 EKtot = 77991.3060 EPtot = -396120.3260 BOND = 1409.5992 ANGLE = 3720.9620 DIHED = 5357.3714 1-4 NB = 1788.8451 1-4 EEL = 24378.9381 VDWAALS = 52435.4551 EELEC = -485211.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 239239.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318128.4969 EKtot = 78212.5098 EPtot = -396341.0067 BOND = 1411.4092 ANGLE = 3659.1109 DIHED = 5391.5524 1-4 NB = 1780.5976 1-4 EEL = 24376.8649 VDWAALS = 51808.8019 EELEC = -484769.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 239240.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318129.2827 EKtot = 78252.2550 EPtot = -396381.5377 BOND = 1396.8149 ANGLE = 3710.5712 DIHED = 5357.3156 1-4 NB = 1771.8545 1-4 EEL = 24363.5432 VDWAALS = 53056.4085 EELEC = -486038.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 239241.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318129.2571 EKtot = 78049.5042 EPtot = -396178.7613 BOND = 1401.2363 ANGLE = 3687.4761 DIHED = 5343.6471 1-4 NB = 1784.1999 1-4 EEL = 24436.4935 VDWAALS = 52595.8425 EELEC = -485427.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 239242.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318127.3372 EKtot = 78157.8629 EPtot = -396285.2000 BOND = 1404.7340 ANGLE = 3750.0857 DIHED = 5350.8812 1-4 NB = 1787.4990 1-4 EEL = 24379.6812 VDWAALS = 52484.8531 EELEC = -485442.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 239243.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318127.4330 EKtot = 77918.6162 EPtot = -396046.0492 BOND = 1449.3856 ANGLE = 3730.5960 DIHED = 5362.7416 1-4 NB = 1735.4392 1-4 EEL = 24369.5186 VDWAALS = 52853.1571 EELEC = -485546.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 239244.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318127.0836 EKtot = 78025.8904 EPtot = -396152.9739 BOND = 1417.1085 ANGLE = 3729.0749 DIHED = 5352.2463 1-4 NB = 1761.8808 1-4 EEL = 24382.8717 VDWAALS = 52318.3468 EELEC = -485114.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 239245.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318127.3122 EKtot = 78381.7292 EPtot = -396509.0414 BOND = 1432.4838 ANGLE = 3645.2884 DIHED = 5366.4362 1-4 NB = 1785.9738 1-4 EEL = 24404.7630 VDWAALS = 52496.6969 EELEC = -485640.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 239246.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318129.2247 EKtot = 78241.9778 EPtot = -396371.2025 BOND = 1375.4502 ANGLE = 3659.9321 DIHED = 5404.5846 1-4 NB = 1775.6328 1-4 EEL = 24340.8070 VDWAALS = 52693.1919 EELEC = -485620.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 239247.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318128.9623 EKtot = 77968.1455 EPtot = -396097.1078 BOND = 1396.3411 ANGLE = 3658.9480 DIHED = 5375.6586 1-4 NB = 1787.8228 1-4 EEL = 24436.2987 VDWAALS = 52066.8012 EELEC = -484818.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 239248.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318129.3952 EKtot = 78331.9823 EPtot = -396461.3776 BOND = 1416.9397 ANGLE = 3724.8953 DIHED = 5378.9730 1-4 NB = 1734.9808 1-4 EEL = 24327.8883 VDWAALS = 52282.8463 EELEC = -485327.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 239249.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318126.7486 EKtot = 78110.0717 EPtot = -396236.8203 BOND = 1399.8218 ANGLE = 3718.8645 DIHED = 5381.5203 1-4 NB = 1805.1468 1-4 EEL = 24368.1862 VDWAALS = 52112.9842 EELEC = -485023.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 239250.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318129.2662 EKtot = 78090.7293 EPtot = -396219.9955 BOND = 1392.6114 ANGLE = 3717.2576 DIHED = 5344.1982 1-4 NB = 1801.7416 1-4 EEL = 24368.1364 VDWAALS = 52532.3097 EELEC = -485376.2503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 239251.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318127.8882 EKtot = 77680.5526 EPtot = -395808.4408 BOND = 1373.9651 ANGLE = 3689.7918 DIHED = 5369.2485 1-4 NB = 1802.9669 1-4 EEL = 24422.9050 VDWAALS = 52240.0226 EELEC = -484707.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 239252.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318128.2346 EKtot = 77938.8066 EPtot = -396067.0412 BOND = 1381.6487 ANGLE = 3774.1629 DIHED = 5373.6213 1-4 NB = 1801.2954 1-4 EEL = 24371.0635 VDWAALS = 52178.9026 EELEC = -484947.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 239253.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318128.1274 EKtot = 78047.8790 EPtot = -396176.0064 BOND = 1393.2998 ANGLE = 3721.6989 DIHED = 5383.0961 1-4 NB = 1812.2323 1-4 EEL = 24358.9966 VDWAALS = 52494.7472 EELEC = -485340.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 239254.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318128.6973 EKtot = 78258.9056 EPtot = -396387.6029 BOND = 1362.6187 ANGLE = 3698.1219 DIHED = 5385.5940 1-4 NB = 1787.8336 1-4 EEL = 24408.9650 VDWAALS = 52096.0524 EELEC = -485126.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 239255.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318129.9201 EKtot = 78230.8778 EPtot = -396360.7979 BOND = 1376.2057 ANGLE = 3729.7550 DIHED = 5362.5922 1-4 NB = 1773.0086 1-4 EEL = 24313.1392 VDWAALS = 51967.6805 EELEC = -484883.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 239256.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318128.3170 EKtot = 78172.2256 EPtot = -396300.5426 BOND = 1401.6758 ANGLE = 3744.8121 DIHED = 5366.0166 1-4 NB = 1806.8065 1-4 EEL = 24393.9122 VDWAALS = 52229.2883 EELEC = -485243.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 239257.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318128.8114 EKtot = 78248.3965 EPtot = -396377.2079 BOND = 1369.7649 ANGLE = 3751.6482 DIHED = 5369.2110 1-4 NB = 1797.3228 1-4 EEL = 24393.4882 VDWAALS = 52650.3743 EELEC = -485709.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 239258.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318129.8042 EKtot = 78265.6489 EPtot = -396395.4531 BOND = 1382.1970 ANGLE = 3723.4271 DIHED = 5372.4744 1-4 NB = 1800.9793 1-4 EEL = 24414.2501 VDWAALS = 52626.6996 EELEC = -485715.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 239259.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318129.1756 EKtot = 78091.8925 EPtot = -396221.0681 BOND = 1446.5427 ANGLE = 3744.6426 DIHED = 5365.0460 1-4 NB = 1797.2080 1-4 EEL = 24393.2484 VDWAALS = 52428.2225 EELEC = -485395.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 239260.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318127.7926 EKtot = 78055.6935 EPtot = -396183.4861 BOND = 1368.5698 ANGLE = 3777.1155 DIHED = 5369.0662 1-4 NB = 1781.6145 1-4 EEL = 24397.8231 VDWAALS = 52424.0382 EELEC = -485301.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 239261.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318129.0602 EKtot = 78077.8661 EPtot = -396206.9263 BOND = 1420.1446 ANGLE = 3692.4999 DIHED = 5413.7119 1-4 NB = 1786.9346 1-4 EEL = 24431.1624 VDWAALS = 52547.8569 EELEC = -485499.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 239262.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318126.9142 EKtot = 77930.5010 EPtot = -396057.4152 BOND = 1391.1677 ANGLE = 3773.4593 DIHED = 5360.9787 1-4 NB = 1788.4568 1-4 EEL = 24425.9468 VDWAALS = 52334.9384 EELEC = -485132.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 239263.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318127.5626 EKtot = 78120.5858 EPtot = -396248.1484 BOND = 1385.5281 ANGLE = 3770.3364 DIHED = 5344.7863 1-4 NB = 1789.0251 1-4 EEL = 24368.6172 VDWAALS = 52758.5137 EELEC = -485664.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 239264.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318127.6065 EKtot = 78049.8523 EPtot = -396177.4588 BOND = 1362.6329 ANGLE = 3787.3069 DIHED = 5320.4876 1-4 NB = 1784.3382 1-4 EEL = 24375.1964 VDWAALS = 51833.3767 EELEC = -484640.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 239265.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318127.3725 EKtot = 77964.0775 EPtot = -396091.4500 BOND = 1385.6670 ANGLE = 3663.0018 DIHED = 5338.9190 1-4 NB = 1805.3777 1-4 EEL = 24383.9462 VDWAALS = 52588.2780 EELEC = -485256.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 239266.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318126.3659 EKtot = 77883.4601 EPtot = -396009.8260 BOND = 1403.2819 ANGLE = 3753.6250 DIHED = 5368.1172 1-4 NB = 1792.7091 1-4 EEL = 24370.7182 VDWAALS = 52298.8111 EELEC = -484997.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 239267.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318128.2125 EKtot = 78188.5966 EPtot = -396316.8091 BOND = 1347.4409 ANGLE = 3762.8079 DIHED = 5417.9773 1-4 NB = 1774.8000 1-4 EEL = 24452.6427 VDWAALS = 52753.5892 EELEC = -485826.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 239268.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318127.6531 EKtot = 78146.5779 EPtot = -396274.2309 BOND = 1450.0735 ANGLE = 3763.9522 DIHED = 5421.0053 1-4 NB = 1777.4795 1-4 EEL = 24365.1709 VDWAALS = 52441.8320 EELEC = -485493.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 239269.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318129.8012 EKtot = 78571.3468 EPtot = -396701.1480 BOND = 1466.5568 ANGLE = 3682.9176 DIHED = 5365.1969 1-4 NB = 1772.3325 1-4 EEL = 24374.0631 VDWAALS = 53085.9224 EELEC = -486448.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 239270.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318127.5975 EKtot = 78058.6771 EPtot = -396186.2746 BOND = 1453.2530 ANGLE = 3688.6176 DIHED = 5395.9498 1-4 NB = 1825.7761 1-4 EEL = 24434.4767 VDWAALS = 52314.9877 EELEC = -485299.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 239271.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318127.3680 EKtot = 78306.7184 EPtot = -396434.0864 BOND = 1400.9188 ANGLE = 3747.9383 DIHED = 5374.2964 1-4 NB = 1812.0632 1-4 EEL = 24414.4923 VDWAALS = 52458.4738 EELEC = -485642.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 239272.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318128.3734 EKtot = 78091.1365 EPtot = -396219.5099 BOND = 1424.3951 ANGLE = 3732.5351 DIHED = 5394.0662 1-4 NB = 1811.8960 1-4 EEL = 24402.3972 VDWAALS = 52605.1989 EELEC = -485589.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 239273.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318127.1430 EKtot = 78067.3914 EPtot = -396194.5344 BOND = 1433.8628 ANGLE = 3830.6639 DIHED = 5400.0766 1-4 NB = 1781.7010 1-4 EEL = 24351.7189 VDWAALS = 52302.6641 EELEC = -485295.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 239274.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318127.7690 EKtot = 78194.6217 EPtot = -396322.3908 BOND = 1377.0485 ANGLE = 3719.1531 DIHED = 5362.6335 1-4 NB = 1816.4855 1-4 EEL = 24440.9544 VDWAALS = 52167.8198 EELEC = -485206.4856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 239275.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318127.8532 EKtot = 78165.4396 EPtot = -396293.2927 BOND = 1412.9893 ANGLE = 3811.9690 DIHED = 5369.1220 1-4 NB = 1789.1078 1-4 EEL = 24430.3165 VDWAALS = 52575.6258 EELEC = -485682.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 239276.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318129.5833 EKtot = 78374.0425 EPtot = -396503.6258 BOND = 1380.8121 ANGLE = 3782.6000 DIHED = 5351.5718 1-4 NB = 1767.0685 1-4 EEL = 24415.6397 VDWAALS = 52596.0786 EELEC = -485797.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 239277.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318129.5279 EKtot = 78242.4535 EPtot = -396371.9815 BOND = 1439.9560 ANGLE = 3650.1410 DIHED = 5362.7214 1-4 NB = 1806.2171 1-4 EEL = 24481.6705 VDWAALS = 52529.1632 EELEC = -485641.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 239278.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318126.8442 EKtot = 78251.1147 EPtot = -396377.9589 BOND = 1464.8135 ANGLE = 3767.8757 DIHED = 5385.4954 1-4 NB = 1763.7897 1-4 EEL = 24321.6984 VDWAALS = 52441.1864 EELEC = -485522.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 239279.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318128.0899 EKtot = 78016.0563 EPtot = -396144.1462 BOND = 1370.9269 ANGLE = 3755.3423 DIHED = 5398.8711 1-4 NB = 1767.2011 1-4 EEL = 24418.1955 VDWAALS = 52682.0772 EELEC = -485536.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 239280.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.3931 EKtot = 78117.1993 EPtot = -396245.5924 BOND = 1446.4928 ANGLE = 3762.4806 DIHED = 5362.7702 1-4 NB = 1786.0623 1-4 EEL = 24428.0611 VDWAALS = 52970.4487 EELEC = -486001.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 239281.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318125.7602 EKtot = 77954.7196 EPtot = -396080.4798 BOND = 1411.1240 ANGLE = 3756.0659 DIHED = 5388.7715 1-4 NB = 1797.8558 1-4 EEL = 24441.7522 VDWAALS = 51947.1241 EELEC = -484823.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 239282.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318128.0736 EKtot = 78215.3632 EPtot = -396343.4368 BOND = 1387.1536 ANGLE = 3708.7598 DIHED = 5329.5861 1-4 NB = 1784.5757 1-4 EEL = 24428.0254 VDWAALS = 52325.1553 EELEC = -485306.6927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 239283.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318127.7482 EKtot = 78211.8455 EPtot = -396339.5937 BOND = 1424.3058 ANGLE = 3740.6515 DIHED = 5388.4936 1-4 NB = 1778.3293 1-4 EEL = 24439.1925 VDWAALS = 52455.4879 EELEC = -485566.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 239284.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318128.5280 EKtot = 78137.1127 EPtot = -396265.6407 BOND = 1478.8744 ANGLE = 3764.8176 DIHED = 5360.2340 1-4 NB = 1757.5259 1-4 EEL = 24330.5973 VDWAALS = 52296.9144 EELEC = -485254.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 239285.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318127.8336 EKtot = 78380.8643 EPtot = -396508.6978 BOND = 1425.0825 ANGLE = 3700.0451 DIHED = 5397.4212 1-4 NB = 1801.6489 1-4 EEL = 24397.0572 VDWAALS = 52623.5243 EELEC = -485853.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 239286.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318126.8963 EKtot = 77941.0572 EPtot = -396067.9535 BOND = 1429.5628 ANGLE = 3784.0050 DIHED = 5405.1560 1-4 NB = 1763.1080 1-4 EEL = 24406.0417 VDWAALS = 52266.9864 EELEC = -485122.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 239287.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318128.4683 EKtot = 77916.8054 EPtot = -396045.2736 BOND = 1437.7784 ANGLE = 3724.9502 DIHED = 5363.6647 1-4 NB = 1771.1487 1-4 EEL = 24373.4203 VDWAALS = 51777.1892 EELEC = -484493.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 239288.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.9314 EKtot = 78166.9909 EPtot = -396295.9223 BOND = 1389.5451 ANGLE = 3745.5189 DIHED = 5370.9150 1-4 NB = 1804.8304 1-4 EEL = 24367.8434 VDWAALS = 52550.7134 EELEC = -485525.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 239289.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318128.3086 EKtot = 77975.1979 EPtot = -396103.5064 BOND = 1429.9159 ANGLE = 3696.0627 DIHED = 5339.6528 1-4 NB = 1799.5391 1-4 EEL = 24447.8270 VDWAALS = 52876.7331 EELEC = -485693.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 239290.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318130.2915 EKtot = 78157.1271 EPtot = -396287.4185 BOND = 1383.6305 ANGLE = 3702.5119 DIHED = 5372.1167 1-4 NB = 1830.1506 1-4 EEL = 24378.3515 VDWAALS = 52198.0592 EELEC = -485152.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 239291.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318127.8809 EKtot = 77931.3616 EPtot = -396059.2425 BOND = 1420.6642 ANGLE = 3742.4463 DIHED = 5390.3746 1-4 NB = 1760.7535 1-4 EEL = 24397.8977 VDWAALS = 52831.2876 EELEC = -485602.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 239292.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318128.7002 EKtot = 78164.5041 EPtot = -396293.2044 BOND = 1437.3617 ANGLE = 3736.8960 DIHED = 5351.7063 1-4 NB = 1789.7862 1-4 EEL = 24410.6815 VDWAALS = 51973.1836 EELEC = -484992.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 239293.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -318129.1789 EKtot = 78606.3121 EPtot = -396735.4911 BOND = 1419.7190 ANGLE = 3669.7313 DIHED = 5385.5138 1-4 NB = 1792.2014 1-4 EEL = 24451.3943 VDWAALS = 52583.1071 EELEC = -486037.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 239294.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318129.4982 EKtot = 78301.1149 EPtot = -396430.6131 BOND = 1392.9421 ANGLE = 3682.5460 DIHED = 5425.4402 1-4 NB = 1774.6557 1-4 EEL = 24386.5293 VDWAALS = 52585.3417 EELEC = -485678.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 239295.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318129.9589 EKtot = 77968.3988 EPtot = -396098.3577 BOND = 1377.1439 ANGLE = 3741.9235 DIHED = 5348.8579 1-4 NB = 1780.1413 1-4 EEL = 24442.1801 VDWAALS = 52400.8076 EELEC = -485189.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 239296.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318129.5963 EKtot = 78188.4168 EPtot = -396318.0130 BOND = 1419.3708 ANGLE = 3706.6939 DIHED = 5382.5726 1-4 NB = 1803.3945 1-4 EEL = 24405.9195 VDWAALS = 52181.8892 EELEC = -485217.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 239297.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318128.4413 EKtot = 77889.9643 EPtot = -396018.4056 BOND = 1342.2225 ANGLE = 3686.6691 DIHED = 5383.0627 1-4 NB = 1777.4640 1-4 EEL = 24427.2638 VDWAALS = 51457.9376 EELEC = -484093.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 239298.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318128.1677 EKtot = 77927.7803 EPtot = -396055.9479 BOND = 1338.3477 ANGLE = 3732.3970 DIHED = 5353.5988 1-4 NB = 1808.7234 1-4 EEL = 24496.8689 VDWAALS = 51779.0772 EELEC = -484564.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 239299.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318129.6130 EKtot = 78206.7096 EPtot = -396336.3226 BOND = 1395.6816 ANGLE = 3769.7221 DIHED = 5377.5929 1-4 NB = 1796.0338 1-4 EEL = 24393.7713 VDWAALS = 52260.7562 EELEC = -485329.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 239300.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318129.4670 EKtot = 78342.0285 EPtot = -396471.4955 BOND = 1372.3388 ANGLE = 3680.3404 DIHED = 5417.1599 1-4 NB = 1803.6129 1-4 EEL = 24507.9354 VDWAALS = 52673.4283 EELEC = -485926.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 239301.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318128.7173 EKtot = 77871.9968 EPtot = -396000.7141 BOND = 1354.6422 ANGLE = 3758.2400 DIHED = 5384.0995 1-4 NB = 1798.0890 1-4 EEL = 24400.5182 VDWAALS = 52350.4062 EELEC = -485046.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 239302.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318128.8552 EKtot = 77948.1563 EPtot = -396077.0114 BOND = 1421.2019 ANGLE = 3601.7859 DIHED = 5362.1228 1-4 NB = 1789.1266 1-4 EEL = 24465.1470 VDWAALS = 52484.9110 EELEC = -485201.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 239303.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318127.3875 EKtot = 78070.9180 EPtot = -396198.3055 BOND = 1380.9711 ANGLE = 3694.6558 DIHED = 5391.5749 1-4 NB = 1811.7851 1-4 EEL = 24438.9438 VDWAALS = 52442.1989 EELEC = -485358.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 239304.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318128.8180 EKtot = 78149.5533 EPtot = -396278.3713 BOND = 1413.2750 ANGLE = 3707.4613 DIHED = 5342.3438 1-4 NB = 1806.2238 1-4 EEL = 24426.5969 VDWAALS = 52874.5498 EELEC = -485848.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 239305.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318129.6323 EKtot = 77958.4039 EPtot = -396088.0362 BOND = 1386.7817 ANGLE = 3665.2291 DIHED = 5383.2583 1-4 NB = 1805.5192 1-4 EEL = 24354.1205 VDWAALS = 52185.1178 EELEC = -484868.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 239306.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318127.9336 EKtot = 77920.1439 EPtot = -396048.0774 BOND = 1369.4456 ANGLE = 3702.2716 DIHED = 5382.0811 1-4 NB = 1806.0380 1-4 EEL = 24491.6156 VDWAALS = 52177.3938 EELEC = -484976.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 239307.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318129.5616 EKtot = 78292.3581 EPtot = -396421.9197 BOND = 1419.3094 ANGLE = 3706.6841 DIHED = 5365.7285 1-4 NB = 1764.1038 1-4 EEL = 24382.4691 VDWAALS = 52627.5324 EELEC = -485687.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 239308.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318128.6205 EKtot = 78287.4152 EPtot = -396416.0357 BOND = 1354.2209 ANGLE = 3690.5256 DIHED = 5409.4105 1-4 NB = 1809.9557 1-4 EEL = 24452.9099 VDWAALS = 52303.0776 EELEC = -485436.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 239309.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318127.0147 EKtot = 77929.8944 EPtot = -396056.9091 BOND = 1449.8887 ANGLE = 3724.8859 DIHED = 5316.0034 1-4 NB = 1752.2162 1-4 EEL = 24374.1224 VDWAALS = 52365.7792 EELEC = -485039.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 239310.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318127.7739 EKtot = 78330.5588 EPtot = -396458.3327 BOND = 1430.9319 ANGLE = 3709.0236 DIHED = 5361.2304 1-4 NB = 1822.7363 1-4 EEL = 24447.8624 VDWAALS = 52450.1947 EELEC = -485680.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4252E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 239311.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318129.2818 EKtot = 78187.0820 EPtot = -396316.3638 BOND = 1385.6652 ANGLE = 3793.9772 DIHED = 5391.3020 1-4 NB = 1788.7790 1-4 EEL = 24384.4933 VDWAALS = 52670.6823 EELEC = -485731.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 239312.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318127.6395 EKtot = 77943.7528 EPtot = -396071.3923 BOND = 1384.6159 ANGLE = 3763.9755 DIHED = 5349.5213 1-4 NB = 1794.0854 1-4 EEL = 24383.9528 VDWAALS = 51955.8025 EELEC = -484703.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 239313.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318128.2797 EKtot = 78183.0051 EPtot = -396311.2848 BOND = 1424.6588 ANGLE = 3638.9955 DIHED = 5354.9850 1-4 NB = 1790.3373 1-4 EEL = 24345.9149 VDWAALS = 52272.1426 EELEC = -485138.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 239314.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318128.6043 EKtot = 78019.7100 EPtot = -396148.3142 BOND = 1387.6228 ANGLE = 3769.2825 DIHED = 5366.9929 1-4 NB = 1790.8860 1-4 EEL = 24337.2219 VDWAALS = 52300.8887 EELEC = -485101.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 239315.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318128.4114 EKtot = 78293.8594 EPtot = -396422.2708 BOND = 1426.4942 ANGLE = 3677.4447 DIHED = 5366.1764 1-4 NB = 1805.4877 1-4 EEL = 24381.1076 VDWAALS = 52791.6870 EELEC = -485870.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 239316.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318128.0319 EKtot = 78061.6123 EPtot = -396189.6442 BOND = 1378.8014 ANGLE = 3659.3444 DIHED = 5377.9176 1-4 NB = 1787.0540 1-4 EEL = 24376.5833 VDWAALS = 52473.7914 EELEC = -485243.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9095E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 239317.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.5550 EKtot = 78118.7739 EPtot = -396247.3289 BOND = 1376.5632 ANGLE = 3675.8615 DIHED = 5352.9129 1-4 NB = 1813.4892 1-4 EEL = 24498.7123 VDWAALS = 52417.8084 EELEC = -485382.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 239318.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318128.7966 EKtot = 78315.0598 EPtot = -396443.8564 BOND = 1417.6298 ANGLE = 3660.2452 DIHED = 5432.2643 1-4 NB = 1791.5352 1-4 EEL = 24517.6077 VDWAALS = 52504.0492 EELEC = -485767.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 239319.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318128.5837 EKtot = 78202.2544 EPtot = -396330.8380 BOND = 1367.6118 ANGLE = 3769.6848 DIHED = 5347.8420 1-4 NB = 1800.9674 1-4 EEL = 24412.7675 VDWAALS = 52323.2060 EELEC = -485352.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 239320.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.9232 EKtot = 78167.7080 EPtot = -396296.6312 BOND = 1376.7518 ANGLE = 3748.3197 DIHED = 5360.2734 1-4 NB = 1813.8389 1-4 EEL = 24380.5326 VDWAALS = 52010.6387 EELEC = -484986.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3905E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 239321.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318128.4718 EKtot = 77915.4346 EPtot = -396043.9064 BOND = 1419.8723 ANGLE = 3685.9715 DIHED = 5407.9119 1-4 NB = 1762.7982 1-4 EEL = 24329.1991 VDWAALS = 52074.5822 EELEC = -484724.2417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 239322.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318128.9643 EKtot = 77869.9800 EPtot = -395998.9443 BOND = 1434.1165 ANGLE = 3771.1467 DIHED = 5438.3184 1-4 NB = 1770.9935 1-4 EEL = 24381.9292 VDWAALS = 52200.0229 EELEC = -484995.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 239323.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318128.9147 EKtot = 78075.2090 EPtot = -396204.1237 BOND = 1430.5490 ANGLE = 3789.6164 DIHED = 5355.8204 1-4 NB = 1757.0032 1-4 EEL = 24335.1735 VDWAALS = 52400.4265 EELEC = -485272.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 239324.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318128.0433 EKtot = 77949.8392 EPtot = -396077.8826 BOND = 1378.1614 ANGLE = 3737.0149 DIHED = 5405.6565 1-4 NB = 1773.3814 1-4 EEL = 24371.0854 VDWAALS = 53288.0904 EELEC = -486031.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 239325.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318128.3243 EKtot = 77996.4687 EPtot = -396124.7930 BOND = 1418.4169 ANGLE = 3807.0392 DIHED = 5425.8116 1-4 NB = 1756.8673 1-4 EEL = 24343.7639 VDWAALS = 52310.2224 EELEC = -485186.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 239326.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318130.1146 EKtot = 78345.3350 EPtot = -396475.4496 BOND = 1433.7762 ANGLE = 3718.0841 DIHED = 5409.3646 1-4 NB = 1800.5995 1-4 EEL = 24397.2767 VDWAALS = 52186.7503 EELEC = -485421.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 239327.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318130.4591 EKtot = 78135.1116 EPtot = -396265.5707 BOND = 1449.4449 ANGLE = 3706.3038 DIHED = 5353.4785 1-4 NB = 1820.4968 1-4 EEL = 24453.7289 VDWAALS = 51912.2540 EELEC = -484961.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 239328.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318128.8904 EKtot = 78154.2604 EPtot = -396283.1507 BOND = 1423.0566 ANGLE = 3759.6889 DIHED = 5353.5797 1-4 NB = 1801.6057 1-4 EEL = 24427.0085 VDWAALS = 52567.7352 EELEC = -485615.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 239329.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318128.4757 EKtot = 78034.0931 EPtot = -396162.5688 BOND = 1373.8265 ANGLE = 3772.3665 DIHED = 5383.2615 1-4 NB = 1799.7560 1-4 EEL = 24452.7098 VDWAALS = 52705.4457 EELEC = -485649.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 239330.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318129.1884 EKtot = 77986.5901 EPtot = -396115.7786 BOND = 1384.5781 ANGLE = 3707.9575 DIHED = 5383.6344 1-4 NB = 1818.6202 1-4 EEL = 24454.3191 VDWAALS = 52644.6746 EELEC = -485509.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 239331.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318129.2915 EKtot = 77985.1618 EPtot = -396114.4533 BOND = 1340.7737 ANGLE = 3765.5889 DIHED = 5408.8452 1-4 NB = 1795.2220 1-4 EEL = 24396.6536 VDWAALS = 52471.6452 EELEC = -485293.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 239332.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318126.5220 EKtot = 78050.1485 EPtot = -396176.6705 BOND = 1413.9650 ANGLE = 3727.0327 DIHED = 5357.4503 1-4 NB = 1807.3725 1-4 EEL = 24379.9317 VDWAALS = 52852.9416 EELEC = -485715.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 239333.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318127.5577 EKtot = 78142.7533 EPtot = -396270.3110 BOND = 1369.9317 ANGLE = 3738.3973 DIHED = 5415.5361 1-4 NB = 1806.5586 1-4 EEL = 24409.0432 VDWAALS = 52358.9645 EELEC = -485368.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 239334.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318128.4657 EKtot = 78180.7435 EPtot = -396309.2092 BOND = 1405.7881 ANGLE = 3717.6256 DIHED = 5367.7406 1-4 NB = 1836.7835 1-4 EEL = 24402.6469 VDWAALS = 52329.3404 EELEC = -485369.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 239335.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318129.3698 EKtot = 78169.5228 EPtot = -396298.8925 BOND = 1406.3246 ANGLE = 3712.0533 DIHED = 5373.2194 1-4 NB = 1786.4040 1-4 EEL = 24348.9612 VDWAALS = 52296.6835 EELEC = -485222.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 239336.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318129.0702 EKtot = 78115.4726 EPtot = -396244.5428 BOND = 1406.8430 ANGLE = 3712.0936 DIHED = 5398.0585 1-4 NB = 1818.5551 1-4 EEL = 24388.8349 VDWAALS = 52822.7049 EELEC = -485791.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 239337.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318128.3747 EKtot = 78322.2084 EPtot = -396450.5831 BOND = 1429.3743 ANGLE = 3716.0383 DIHED = 5379.8293 1-4 NB = 1794.0137 1-4 EEL = 24408.3353 VDWAALS = 52339.1457 EELEC = -485517.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 239338.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318128.4270 EKtot = 77830.5389 EPtot = -395958.9659 BOND = 1429.8490 ANGLE = 3696.3195 DIHED = 5398.8824 1-4 NB = 1763.6078 1-4 EEL = 24348.2048 VDWAALS = 51864.7975 EELEC = -484460.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 239339.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318128.8037 EKtot = 77987.9385 EPtot = -396116.7423 BOND = 1382.7645 ANGLE = 3730.1732 DIHED = 5429.9294 1-4 NB = 1795.6629 1-4 EEL = 24409.3335 VDWAALS = 51877.8458 EELEC = -484742.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 239340.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318129.4613 EKtot = 78190.6074 EPtot = -396320.0687 BOND = 1405.8189 ANGLE = 3668.8682 DIHED = 5384.0739 1-4 NB = 1797.9664 1-4 EEL = 24412.8934 VDWAALS = 52414.8994 EELEC = -485404.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 239341.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318130.9871 EKtot = 78536.6746 EPtot = -396667.6617 BOND = 1350.1733 ANGLE = 3707.1156 DIHED = 5394.4375 1-4 NB = 1788.0656 1-4 EEL = 24403.2420 VDWAALS = 52494.8156 EELEC = -485805.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 239342.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318129.3511 EKtot = 78085.8917 EPtot = -396215.2428 BOND = 1368.1686 ANGLE = 3742.5696 DIHED = 5346.1426 1-4 NB = 1768.9034 1-4 EEL = 24341.9765 VDWAALS = 52329.4769 EELEC = -485112.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 239343.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318127.8450 EKtot = 78153.4709 EPtot = -396281.3158 BOND = 1344.5527 ANGLE = 3741.7059 DIHED = 5409.6044 1-4 NB = 1816.9795 1-4 EEL = 24377.2906 VDWAALS = 52133.2338 EELEC = -485104.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 239344.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318129.6999 EKtot = 78004.0205 EPtot = -396133.7204 BOND = 1399.4031 ANGLE = 3672.1904 DIHED = 5439.7523 1-4 NB = 1784.4512 1-4 EEL = 24386.8702 VDWAALS = 52528.5642 EELEC = -485344.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 239345.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318126.9793 EKtot = 77893.0115 EPtot = -396019.9908 BOND = 1413.9075 ANGLE = 3741.6634 DIHED = 5379.3232 1-4 NB = 1776.3433 1-4 EEL = 24393.1499 VDWAALS = 52613.7819 EELEC = -485338.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 239346.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318128.0206 EKtot = 78009.1646 EPtot = -396137.1852 BOND = 1348.0718 ANGLE = 3701.0446 DIHED = 5397.1707 1-4 NB = 1789.6935 1-4 EEL = 24370.8941 VDWAALS = 52489.6164 EELEC = -485233.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 239347.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318127.7592 EKtot = 77853.9992 EPtot = -395981.7584 BOND = 1384.2124 ANGLE = 3713.9610 DIHED = 5351.8422 1-4 NB = 1782.4020 1-4 EEL = 24430.0034 VDWAALS = 52418.4085 EELEC = -485062.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 239348.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318128.8009 EKtot = 78184.6911 EPtot = -396313.4920 BOND = 1410.2531 ANGLE = 3635.7144 DIHED = 5377.5832 1-4 NB = 1787.2100 1-4 EEL = 24364.8054 VDWAALS = 52911.2187 EELEC = -485800.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 239349.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318127.8825 EKtot = 78207.0955 EPtot = -396334.9780 BOND = 1411.9522 ANGLE = 3764.5501 DIHED = 5381.1041 1-4 NB = 1768.4460 1-4 EEL = 24381.1356 VDWAALS = 52100.6088 EELEC = -485142.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 239350.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -318131.3198 EKtot = 78533.8306 EPtot = -396665.1504 BOND = 1386.2856 ANGLE = 3743.8972 DIHED = 5393.0049 1-4 NB = 1755.8581 1-4 EEL = 24334.6715 VDWAALS = 52481.7541 EELEC = -485760.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 239351.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318127.7166 EKtot = 78079.8829 EPtot = -396207.5995 BOND = 1383.3369 ANGLE = 3684.8384 DIHED = 5352.8052 1-4 NB = 1784.7440 1-4 EEL = 24425.8629 VDWAALS = 52069.3124 EELEC = -484908.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 239352.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318128.1149 EKtot = 78275.3296 EPtot = -396403.4445 BOND = 1417.2386 ANGLE = 3741.0575 DIHED = 5361.9968 1-4 NB = 1782.8227 1-4 EEL = 24364.4684 VDWAALS = 52596.1824 EELEC = -485667.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 239353.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318129.1995 EKtot = 78251.7126 EPtot = -396380.9121 BOND = 1342.0354 ANGLE = 3781.8642 DIHED = 5369.6421 1-4 NB = 1809.9958 1-4 EEL = 24420.7134 VDWAALS = 52074.9402 EELEC = -485180.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 239354.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318129.2501 EKtot = 78200.8679 EPtot = -396330.1180 BOND = 1391.4169 ANGLE = 3730.9934 DIHED = 5346.8859 1-4 NB = 1802.3957 1-4 EEL = 24420.3192 VDWAALS = 52239.8908 EELEC = -485262.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 239355.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318131.4325 EKtot = 78219.6588 EPtot = -396351.0914 BOND = 1390.7456 ANGLE = 3692.4493 DIHED = 5398.4481 1-4 NB = 1802.4215 1-4 EEL = 24430.3684 VDWAALS = 52553.2167 EELEC = -485618.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 239356.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318128.2688 EKtot = 78419.1274 EPtot = -396547.3962 BOND = 1392.8693 ANGLE = 3674.8747 DIHED = 5376.8761 1-4 NB = 1801.3222 1-4 EEL = 24396.4311 VDWAALS = 52810.4265 EELEC = -486000.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 239357.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318128.9282 EKtot = 78239.0213 EPtot = -396367.9496 BOND = 1376.8890 ANGLE = 3693.4934 DIHED = 5397.2678 1-4 NB = 1808.2085 1-4 EEL = 24383.1315 VDWAALS = 52708.1378 EELEC = -485735.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 239358.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318127.1481 EKtot = 77928.0076 EPtot = -396055.1557 BOND = 1393.3824 ANGLE = 3707.2273 DIHED = 5380.9702 1-4 NB = 1769.2175 1-4 EEL = 24364.5498 VDWAALS = 52219.9063 EELEC = -484890.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 239359.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318129.0514 EKtot = 78251.8067 EPtot = -396380.8582 BOND = 1371.5452 ANGLE = 3733.0066 DIHED = 5396.4887 1-4 NB = 1788.8032 1-4 EEL = 24377.2382 VDWAALS = 52346.4929 EELEC = -485394.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 239360.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318129.9728 EKtot = 78234.9531 EPtot = -396364.9260 BOND = 1380.9663 ANGLE = 3703.8745 DIHED = 5360.5586 1-4 NB = 1779.7063 1-4 EEL = 24369.2376 VDWAALS = 52466.8673 EELEC = -485426.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 239361.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318128.4732 EKtot = 78383.3537 EPtot = -396511.8269 BOND = 1405.9496 ANGLE = 3705.6413 DIHED = 5417.9903 1-4 NB = 1789.9874 1-4 EEL = 24345.5213 VDWAALS = 52624.1641 EELEC = -485801.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 239362.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318128.7742 EKtot = 78043.8654 EPtot = -396172.6397 BOND = 1406.5685 ANGLE = 3751.9518 DIHED = 5413.8437 1-4 NB = 1771.9212 1-4 EEL = 24383.4952 VDWAALS = 51941.1722 EELEC = -484841.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 239363.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318128.2426 EKtot = 78240.7827 EPtot = -396369.0253 BOND = 1393.1809 ANGLE = 3773.0476 DIHED = 5396.6354 1-4 NB = 1794.1751 1-4 EEL = 24413.3587 VDWAALS = 52560.4895 EELEC = -485699.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 239364.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318129.0095 EKtot = 77895.8028 EPtot = -396024.8124 BOND = 1367.0712 ANGLE = 3700.1346 DIHED = 5438.5509 1-4 NB = 1809.4964 1-4 EEL = 24425.2013 VDWAALS = 52250.0644 EELEC = -485015.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 239365.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318129.1343 EKtot = 78059.0610 EPtot = -396188.1953 BOND = 1381.5527 ANGLE = 3726.3952 DIHED = 5394.4917 1-4 NB = 1826.9820 1-4 EEL = 24417.3108 VDWAALS = 52647.4063 EELEC = -485582.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 239366.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318127.0619 EKtot = 77945.3196 EPtot = -396072.3815 BOND = 1409.9557 ANGLE = 3775.7775 DIHED = 5396.1307 1-4 NB = 1767.1186 1-4 EEL = 24392.1121 VDWAALS = 52152.2425 EELEC = -484965.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 239367.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318127.7445 EKtot = 77989.9612 EPtot = -396117.7057 BOND = 1431.0697 ANGLE = 3765.6972 DIHED = 5416.4063 1-4 NB = 1776.0030 1-4 EEL = 24357.4511 VDWAALS = 52046.9846 EELEC = -484911.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 239368.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318128.8556 EKtot = 78366.5538 EPtot = -396495.4094 BOND = 1443.8304 ANGLE = 3720.9900 DIHED = 5372.8684 1-4 NB = 1758.3908 1-4 EEL = 24324.6310 VDWAALS = 52404.2991 EELEC = -485520.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 239369.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318126.7320 EKtot = 77809.7793 EPtot = -395936.5113 BOND = 1439.9012 ANGLE = 3671.0866 DIHED = 5363.3788 1-4 NB = 1774.2625 1-4 EEL = 24383.7117 VDWAALS = 52615.3570 EELEC = -485184.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 239370.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318128.0576 EKtot = 77968.6700 EPtot = -396096.7276 BOND = 1411.8762 ANGLE = 3718.4197 DIHED = 5418.6767 1-4 NB = 1800.0268 1-4 EEL = 24404.2020 VDWAALS = 52078.5251 EELEC = -484928.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 239371.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318128.0920 EKtot = 78177.4898 EPtot = -396305.5818 BOND = 1363.2748 ANGLE = 3799.9142 DIHED = 5385.7943 1-4 NB = 1787.9896 1-4 EEL = 24450.0755 VDWAALS = 52682.3099 EELEC = -485774.9403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 239372.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318128.8356 EKtot = 78106.6636 EPtot = -396235.4992 BOND = 1408.7776 ANGLE = 3657.3920 DIHED = 5382.4742 1-4 NB = 1794.4253 1-4 EEL = 24372.6312 VDWAALS = 52227.7351 EELEC = -485078.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 239373.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318127.8450 EKtot = 78166.3017 EPtot = -396294.1467 BOND = 1387.1455 ANGLE = 3740.8589 DIHED = 5378.7557 1-4 NB = 1798.1474 1-4 EEL = 24383.3058 VDWAALS = 52752.5437 EELEC = -485734.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 239374.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318126.3694 EKtot = 77912.2311 EPtot = -396038.6005 BOND = 1404.2822 ANGLE = 3801.6201 DIHED = 5380.4599 1-4 NB = 1765.3874 1-4 EEL = 24345.9987 VDWAALS = 52026.8656 EELEC = -484763.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 239375.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318127.3419 EKtot = 77952.0406 EPtot = -396079.3825 BOND = 1374.0188 ANGLE = 3717.3567 DIHED = 5411.6698 1-4 NB = 1821.4572 1-4 EEL = 24474.6652 VDWAALS = 52062.3322 EELEC = -484940.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 239376.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318128.0574 EKtot = 78085.8643 EPtot = -396213.9217 BOND = 1346.0593 ANGLE = 3697.6401 DIHED = 5392.4985 1-4 NB = 1851.2416 1-4 EEL = 24448.6099 VDWAALS = 52503.0841 EELEC = -485453.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 239377.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318129.1839 EKtot = 78187.8797 EPtot = -396317.0635 BOND = 1391.1245 ANGLE = 3651.5853 DIHED = 5333.8083 1-4 NB = 1808.7398 1-4 EEL = 24425.9719 VDWAALS = 53456.2318 EELEC = -486384.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 239378.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318129.6875 EKtot = 78222.3834 EPtot = -396352.0709 BOND = 1362.4156 ANGLE = 3737.5757 DIHED = 5360.2936 1-4 NB = 1809.4344 1-4 EEL = 24403.1084 VDWAALS = 52405.8992 EELEC = -485430.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 239379.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318127.2990 EKtot = 78178.3921 EPtot = -396305.6911 BOND = 1388.8395 ANGLE = 3778.3889 DIHED = 5398.8826 1-4 NB = 1799.1123 1-4 EEL = 24455.6513 VDWAALS = 52321.0567 EELEC = -485447.6222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 239380.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318129.0819 EKtot = 78223.7886 EPtot = -396352.8705 BOND = 1376.9943 ANGLE = 3642.7247 DIHED = 5363.7075 1-4 NB = 1816.0864 1-4 EEL = 24369.9109 VDWAALS = 52657.4995 EELEC = -485579.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 239381.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318128.1581 EKtot = 77883.4361 EPtot = -396011.5942 BOND = 1344.1296 ANGLE = 3686.9852 DIHED = 5399.6503 1-4 NB = 1781.1643 1-4 EEL = 24399.7096 VDWAALS = 52398.3192 EELEC = -485021.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 239382.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318127.2482 EKtot = 78182.1390 EPtot = -396309.3872 BOND = 1437.3955 ANGLE = 3719.5838 DIHED = 5420.2535 1-4 NB = 1775.2424 1-4 EEL = 24356.9624 VDWAALS = 52795.3191 EELEC = -485814.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 239383.000 TEMP(K) = 298.98 PRESS = 0.0 Etot = -318127.4369 EKtot = 77432.6927 EPtot = -395560.1296 BOND = 1394.3094 ANGLE = 3752.2811 DIHED = 5396.0207 1-4 NB = 1786.1836 1-4 EEL = 24253.6319 VDWAALS = 52501.5388 EELEC = -484644.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 239384.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318130.1615 EKtot = 78188.5118 EPtot = -396318.6734 BOND = 1429.2785 ANGLE = 3711.9998 DIHED = 5392.0788 1-4 NB = 1783.3236 1-4 EEL = 24327.2624 VDWAALS = 52193.9299 EELEC = -485156.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 239385.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318129.4934 EKtot = 77933.1397 EPtot = -396062.6331 BOND = 1361.0320 ANGLE = 3702.6316 DIHED = 5364.1748 1-4 NB = 1769.9005 1-4 EEL = 24382.5748 VDWAALS = 52552.5283 EELEC = -485195.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 239386.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318128.9183 EKtot = 77997.0251 EPtot = -396125.9434 BOND = 1383.4701 ANGLE = 3736.5667 DIHED = 5374.1637 1-4 NB = 1796.9948 1-4 EEL = 24338.9775 VDWAALS = 52430.4504 EELEC = -485186.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 239387.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318129.1822 EKtot = 78318.6626 EPtot = -396447.8448 BOND = 1374.1319 ANGLE = 3724.1137 DIHED = 5379.9909 1-4 NB = 1808.2632 1-4 EEL = 24373.9493 VDWAALS = 53050.2623 EELEC = -486158.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 239388.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318127.8149 EKtot = 78105.0916 EPtot = -396232.9066 BOND = 1471.1257 ANGLE = 3679.2425 DIHED = 5381.8343 1-4 NB = 1790.8091 1-4 EEL = 24386.1147 VDWAALS = 53026.6118 EELEC = -485968.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 239389.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318128.8449 EKtot = 78243.7493 EPtot = -396372.5942 BOND = 1417.8823 ANGLE = 3624.2623 DIHED = 5362.2179 1-4 NB = 1832.5879 1-4 EEL = 24348.2834 VDWAALS = 51914.4110 EELEC = -484872.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 239390.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318130.1439 EKtot = 78338.6393 EPtot = -396468.7831 BOND = 1421.9302 ANGLE = 3633.8276 DIHED = 5425.1685 1-4 NB = 1796.3600 1-4 EEL = 24374.3906 VDWAALS = 53232.3227 EELEC = -486352.7826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 239391.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318127.0616 EKtot = 78317.8935 EPtot = -396444.9551 BOND = 1439.0813 ANGLE = 3752.4956 DIHED = 5368.7446 1-4 NB = 1789.0234 1-4 EEL = 24359.4931 VDWAALS = 52855.2698 EELEC = -486009.0629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 239392.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318127.0886 EKtot = 78219.3280 EPtot = -396346.4166 BOND = 1437.6092 ANGLE = 3813.9943 DIHED = 5332.5295 1-4 NB = 1752.9725 1-4 EEL = 24341.5555 VDWAALS = 51948.4140 EELEC = -484973.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 239393.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318127.9135 EKtot = 78346.1264 EPtot = -396474.0400 BOND = 1442.8591 ANGLE = 3691.5134 DIHED = 5408.4959 1-4 NB = 1793.7875 1-4 EEL = 24376.0287 VDWAALS = 52925.9075 EELEC = -486112.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 239394.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318128.8281 EKtot = 78381.5850 EPtot = -396510.4131 BOND = 1408.9448 ANGLE = 3764.0469 DIHED = 5381.4850 1-4 NB = 1780.7124 1-4 EEL = 24352.9281 VDWAALS = 52580.4700 EELEC = -485779.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 239395.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318128.6904 EKtot = 78215.1780 EPtot = -396343.8684 BOND = 1372.3251 ANGLE = 3704.8878 DIHED = 5402.3738 1-4 NB = 1830.6703 1-4 EEL = 24358.6645 VDWAALS = 52294.3134 EELEC = -485307.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 239396.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318128.2327 EKtot = 78028.1954 EPtot = -396156.4281 BOND = 1361.4468 ANGLE = 3711.6984 DIHED = 5414.7434 1-4 NB = 1788.5371 1-4 EEL = 24444.8843 VDWAALS = 52199.0963 EELEC = -485076.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 239397.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318128.3765 EKtot = 78287.8562 EPtot = -396416.2327 BOND = 1377.3872 ANGLE = 3684.9760 DIHED = 5395.7446 1-4 NB = 1781.6138 1-4 EEL = 24358.3877 VDWAALS = 52445.7330 EELEC = -485460.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 239398.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318128.0072 EKtot = 77947.5908 EPtot = -396075.5980 BOND = 1420.5814 ANGLE = 3649.9930 DIHED = 5389.1474 1-4 NB = 1790.4286 1-4 EEL = 24356.0945 VDWAALS = 52698.0105 EELEC = -485379.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 239399.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318129.2419 EKtot = 78400.2571 EPtot = -396529.4990 BOND = 1390.4140 ANGLE = 3651.4748 DIHED = 5379.2945 1-4 NB = 1786.5439 1-4 EEL = 24359.2639 VDWAALS = 52479.9923 EELEC = -485576.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 239400.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318128.4277 EKtot = 78005.8064 EPtot = -396134.2341 BOND = 1464.6647 ANGLE = 3655.2345 DIHED = 5386.8123 1-4 NB = 1806.1616 1-4 EEL = 24349.8891 VDWAALS = 52624.0810 EELEC = -485421.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 239401.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318129.0528 EKtot = 78171.5249 EPtot = -396300.5777 BOND = 1425.4547 ANGLE = 3647.9453 DIHED = 5349.0149 1-4 NB = 1792.7221 1-4 EEL = 24389.1413 VDWAALS = 52050.4141 EELEC = -484955.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 239402.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318128.8713 EKtot = 78324.0120 EPtot = -396452.8833 BOND = 1410.6707 ANGLE = 3624.3942 DIHED = 5355.4380 1-4 NB = 1796.8329 1-4 EEL = 24324.3986 VDWAALS = 52708.2417 EELEC = -485672.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 239403.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318127.8375 EKtot = 78258.8352 EPtot = -396386.6727 BOND = 1350.1331 ANGLE = 3751.9219 DIHED = 5372.4977 1-4 NB = 1817.8984 1-4 EEL = 24446.5670 VDWAALS = 52446.6653 EELEC = -485572.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 239404.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318126.4708 EKtot = 78048.3649 EPtot = -396174.8357 BOND = 1415.6244 ANGLE = 3754.1814 DIHED = 5371.0758 1-4 NB = 1776.1600 1-4 EEL = 24378.2256 VDWAALS = 52423.2242 EELEC = -485293.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 239405.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318128.1571 EKtot = 78133.2165 EPtot = -396261.3736 BOND = 1342.7642 ANGLE = 3667.4677 DIHED = 5378.6330 1-4 NB = 1797.2784 1-4 EEL = 24397.3634 VDWAALS = 52221.4476 EELEC = -485066.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 239406.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318129.0247 EKtot = 78164.5779 EPtot = -396293.6027 BOND = 1369.2556 ANGLE = 3628.7076 DIHED = 5369.2987 1-4 NB = 1793.1827 1-4 EEL = 24386.3769 VDWAALS = 51767.3287 EELEC = -484607.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 239407.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318129.3537 EKtot = 78025.2692 EPtot = -396154.6229 BOND = 1394.2319 ANGLE = 3658.5698 DIHED = 5344.1586 1-4 NB = 1765.5503 1-4 EEL = 24383.2548 VDWAALS = 52918.2482 EELEC = -485618.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 239408.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318129.4132 EKtot = 78390.9618 EPtot = -396520.3750 BOND = 1370.5380 ANGLE = 3642.8962 DIHED = 5374.5408 1-4 NB = 1760.3570 1-4 EEL = 24324.7685 VDWAALS = 52269.7558 EELEC = -485263.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 239409.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318128.0920 EKtot = 78169.2170 EPtot = -396297.3090 BOND = 1393.0246 ANGLE = 3668.7717 DIHED = 5352.8488 1-4 NB = 1841.1485 1-4 EEL = 24426.6422 VDWAALS = 52432.8007 EELEC = -485412.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 239410.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318127.5212 EKtot = 78012.5217 EPtot = -396140.0429 BOND = 1474.7466 ANGLE = 3654.1136 DIHED = 5331.3163 1-4 NB = 1776.7268 1-4 EEL = 24392.2882 VDWAALS = 52369.1963 EELEC = -485138.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 239411.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318128.8319 EKtot = 78210.1572 EPtot = -396338.9890 BOND = 1368.3218 ANGLE = 3624.9296 DIHED = 5376.5313 1-4 NB = 1780.3933 1-4 EEL = 24384.8317 VDWAALS = 52339.4492 EELEC = -485213.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 239412.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318129.6845 EKtot = 78133.9609 EPtot = -396263.6454 BOND = 1331.5474 ANGLE = 3608.9683 DIHED = 5367.8856 1-4 NB = 1817.0759 1-4 EEL = 24387.5890 VDWAALS = 52560.2367 EELEC = -485336.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 239413.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318128.6595 EKtot = 78040.3762 EPtot = -396169.0357 BOND = 1407.3625 ANGLE = 3607.0910 DIHED = 5379.4927 1-4 NB = 1791.3702 1-4 EEL = 24418.3549 VDWAALS = 52465.9218 EELEC = -485238.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 239414.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318127.9861 EKtot = 78111.5225 EPtot = -396239.5087 BOND = 1385.9105 ANGLE = 3601.3508 DIHED = 5351.3582 1-4 NB = 1809.1022 1-4 EEL = 24353.0689 VDWAALS = 52329.7005 EELEC = -485069.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 239415.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318127.9738 EKtot = 77969.8708 EPtot = -396097.8446 BOND = 1382.3284 ANGLE = 3611.2071 DIHED = 5356.3197 1-4 NB = 1811.4424 1-4 EEL = 24382.6221 VDWAALS = 52610.4119 EELEC = -485252.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 239416.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318127.6375 EKtot = 78053.5867 EPtot = -396181.2241 BOND = 1388.4088 ANGLE = 3627.1638 DIHED = 5370.0173 1-4 NB = 1762.4102 1-4 EEL = 24392.3909 VDWAALS = 52629.4061 EELEC = -485351.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 239417.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318128.0400 EKtot = 78272.8719 EPtot = -396400.9120 BOND = 1421.9191 ANGLE = 3651.5610 DIHED = 5366.6585 1-4 NB = 1756.5587 1-4 EEL = 24349.5895 VDWAALS = 52673.6357 EELEC = -485620.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 239418.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318126.0764 EKtot = 78262.0870 EPtot = -396388.1633 BOND = 1394.3928 ANGLE = 3645.5329 DIHED = 5337.1610 1-4 NB = 1758.4599 1-4 EEL = 24352.2770 VDWAALS = 52896.7181 EELEC = -485772.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 239419.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318128.2239 EKtot = 78110.5260 EPtot = -396238.7499 BOND = 1407.8802 ANGLE = 3649.2178 DIHED = 5383.4920 1-4 NB = 1786.3521 1-4 EEL = 24389.2447 VDWAALS = 52626.0131 EELEC = -485480.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 239420.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318128.2230 EKtot = 77900.0592 EPtot = -396028.2822 BOND = 1352.1481 ANGLE = 3685.1056 DIHED = 5371.3687 1-4 NB = 1781.1627 1-4 EEL = 24327.5077 VDWAALS = 52618.0229 EELEC = -485163.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 239421.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318126.9168 EKtot = 78136.8688 EPtot = -396263.7856 BOND = 1360.6308 ANGLE = 3711.0393 DIHED = 5354.3135 1-4 NB = 1791.3805 1-4 EEL = 24427.5532 VDWAALS = 52436.6265 EELEC = -485345.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 239422.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318127.8929 EKtot = 78099.2780 EPtot = -396227.1709 BOND = 1370.3047 ANGLE = 3678.3214 DIHED = 5332.1776 1-4 NB = 1795.6185 1-4 EEL = 24369.9465 VDWAALS = 52639.2843 EELEC = -485412.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 239423.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318127.2361 EKtot = 78342.2402 EPtot = -396469.4763 BOND = 1427.6368 ANGLE = 3664.9516 DIHED = 5353.7792 1-4 NB = 1821.9356 1-4 EEL = 24376.4234 VDWAALS = 52947.5474 EELEC = -486061.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 239424.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318127.7828 EKtot = 78336.2788 EPtot = -396464.0616 BOND = 1383.0671 ANGLE = 3646.7008 DIHED = 5352.3545 1-4 NB = 1772.1954 1-4 EEL = 24400.2612 VDWAALS = 52313.8219 EELEC = -485332.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 239425.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318127.8698 EKtot = 78467.0939 EPtot = -396594.9637 BOND = 1428.5348 ANGLE = 3679.1073 DIHED = 5362.2126 1-4 NB = 1792.0520 1-4 EEL = 24413.4255 VDWAALS = 52414.4614 EELEC = -485684.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 239426.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318127.4505 EKtot = 78234.6623 EPtot = -396362.1128 BOND = 1479.7994 ANGLE = 3666.0567 DIHED = 5391.9324 1-4 NB = 1784.6635 1-4 EEL = 24388.0506 VDWAALS = 52407.7098 EELEC = -485480.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 239427.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318127.5426 EKtot = 77837.4006 EPtot = -395964.9432 BOND = 1410.9221 ANGLE = 3710.5779 DIHED = 5395.7276 1-4 NB = 1812.6641 1-4 EEL = 24427.8568 VDWAALS = 52118.3783 EELEC = -484841.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 239428.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318128.1409 EKtot = 77988.7076 EPtot = -396116.8486 BOND = 1366.1481 ANGLE = 3704.3027 DIHED = 5392.5979 1-4 NB = 1785.4662 1-4 EEL = 24391.8164 VDWAALS = 52166.7200 EELEC = -484923.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 239429.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318128.6248 EKtot = 78309.8376 EPtot = -396438.4624 BOND = 1403.8700 ANGLE = 3694.4839 DIHED = 5344.0749 1-4 NB = 1776.8466 1-4 EEL = 24357.3262 VDWAALS = 52196.2157 EELEC = -485211.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 239430.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318129.6090 EKtot = 78334.3582 EPtot = -396463.9671 BOND = 1442.6972 ANGLE = 3666.6581 DIHED = 5395.8016 1-4 NB = 1769.4374 1-4 EEL = 24391.2046 VDWAALS = 52762.0339 EELEC = -485891.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 239431.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318131.0025 EKtot = 78217.4545 EPtot = -396348.4571 BOND = 1440.5735 ANGLE = 3687.7549 DIHED = 5342.4683 1-4 NB = 1774.1881 1-4 EEL = 24448.2511 VDWAALS = 52220.4534 EELEC = -485262.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 239432.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318129.4465 EKtot = 77926.8977 EPtot = -396056.3441 BOND = 1411.8565 ANGLE = 3729.1365 DIHED = 5334.5788 1-4 NB = 1755.0600 1-4 EEL = 24325.2233 VDWAALS = 52524.6164 EELEC = -485136.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 239433.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318128.9878 EKtot = 77876.4031 EPtot = -396005.3909 BOND = 1374.2457 ANGLE = 3700.5086 DIHED = 5386.4797 1-4 NB = 1798.7299 1-4 EEL = 24252.7649 VDWAALS = 52422.3519 EELEC = -484940.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 239434.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318127.9464 EKtot = 77939.0988 EPtot = -396067.0452 BOND = 1450.9521 ANGLE = 3676.8429 DIHED = 5358.0330 1-4 NB = 1770.2518 1-4 EEL = 24363.7031 VDWAALS = 51941.3595 EELEC = -484628.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 239435.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318127.3318 EKtot = 77824.6514 EPtot = -395951.9833 BOND = 1437.1616 ANGLE = 3681.8695 DIHED = 5345.3540 1-4 NB = 1814.8950 1-4 EEL = 24373.9943 VDWAALS = 52676.6790 EELEC = -485281.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 239436.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318125.5475 EKtot = 78080.5928 EPtot = -396206.1403 BOND = 1423.7544 ANGLE = 3705.0950 DIHED = 5381.9664 1-4 NB = 1807.9638 1-4 EEL = 24363.2041 VDWAALS = 52740.5812 EELEC = -485628.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 239437.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318127.0531 EKtot = 77768.4249 EPtot = -395895.4780 BOND = 1369.7248 ANGLE = 3703.4776 DIHED = 5393.7670 1-4 NB = 1813.1612 1-4 EEL = 24356.1047 VDWAALS = 52173.4122 EELEC = -484705.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 239438.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318127.8442 EKtot = 78329.0235 EPtot = -396456.8677 BOND = 1329.5682 ANGLE = 3652.6647 DIHED = 5386.4682 1-4 NB = 1816.3084 1-4 EEL = 24348.2604 VDWAALS = 52630.1843 EELEC = -485620.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 239439.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318128.8465 EKtot = 78334.1735 EPtot = -396463.0200 BOND = 1386.2129 ANGLE = 3658.2793 DIHED = 5380.2974 1-4 NB = 1767.8241 1-4 EEL = 24347.3876 VDWAALS = 52306.9263 EELEC = -485309.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 239440.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318127.4320 EKtot = 78059.7510 EPtot = -396187.1830 BOND = 1369.3765 ANGLE = 3658.7719 DIHED = 5358.7600 1-4 NB = 1800.2131 1-4 EEL = 24413.3124 VDWAALS = 52223.8172 EELEC = -485011.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 239441.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318128.8017 EKtot = 78109.5874 EPtot = -396238.3891 BOND = 1369.6611 ANGLE = 3756.2232 DIHED = 5421.0972 1-4 NB = 1765.1539 1-4 EEL = 24360.7540 VDWAALS = 52118.8585 EELEC = -485030.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 239442.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318127.6887 EKtot = 78130.9967 EPtot = -396258.6854 BOND = 1398.6372 ANGLE = 3720.7527 DIHED = 5358.5092 1-4 NB = 1786.1639 1-4 EEL = 24328.6985 VDWAALS = 52865.8403 EELEC = -485717.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 239443.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318127.5462 EKtot = 78042.9799 EPtot = -396170.5261 BOND = 1396.1934 ANGLE = 3717.5664 DIHED = 5410.5637 1-4 NB = 1796.2128 1-4 EEL = 24410.9676 VDWAALS = 52534.2286 EELEC = -485436.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 239444.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318128.3816 EKtot = 77945.9100 EPtot = -396074.2916 BOND = 1406.7709 ANGLE = 3676.3565 DIHED = 5429.6341 1-4 NB = 1779.9229 1-4 EEL = 24381.9602 VDWAALS = 52768.1360 EELEC = -485517.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 239445.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318130.2994 EKtot = 78402.9786 EPtot = -396533.2779 BOND = 1359.4973 ANGLE = 3684.7313 DIHED = 5377.9582 1-4 NB = 1781.8478 1-4 EEL = 24360.4620 VDWAALS = 52887.6165 EELEC = -485985.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 239446.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318128.5094 EKtot = 78433.8304 EPtot = -396562.3398 BOND = 1367.7458 ANGLE = 3639.5062 DIHED = 5369.9599 1-4 NB = 1791.3562 1-4 EEL = 24408.1927 VDWAALS = 52300.9235 EELEC = -485440.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 239447.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318127.1938 EKtot = 77878.3812 EPtot = -396005.5750 BOND = 1354.5330 ANGLE = 3637.8580 DIHED = 5392.9242 1-4 NB = 1774.8086 1-4 EEL = 24370.9655 VDWAALS = 52505.0021 EELEC = -485041.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 239448.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318128.9508 EKtot = 78313.4999 EPtot = -396442.4508 BOND = 1386.5305 ANGLE = 3713.6836 DIHED = 5398.7427 1-4 NB = 1792.4921 1-4 EEL = 24348.4911 VDWAALS = 52404.6408 EELEC = -485487.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 239449.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318128.3811 EKtot = 78173.0193 EPtot = -396301.4005 BOND = 1343.6328 ANGLE = 3716.7030 DIHED = 5410.1147 1-4 NB = 1760.8470 1-4 EEL = 24350.0498 VDWAALS = 52624.5311 EELEC = -485507.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 239450.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318129.9118 EKtot = 78203.3639 EPtot = -396333.2757 BOND = 1369.7616 ANGLE = 3611.5360 DIHED = 5408.8359 1-4 NB = 1794.4948 1-4 EEL = 24439.8345 VDWAALS = 52299.0032 EELEC = -485256.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 239451.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318129.3944 EKtot = 78191.5373 EPtot = -396320.9317 BOND = 1374.4123 ANGLE = 3710.9072 DIHED = 5372.6858 1-4 NB = 1747.4835 1-4 EEL = 24368.5846 VDWAALS = 52109.8941 EELEC = -485004.8991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 239452.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318128.5118 EKtot = 78434.7422 EPtot = -396563.2540 BOND = 1336.7594 ANGLE = 3701.4139 DIHED = 5340.2601 1-4 NB = 1802.3229 1-4 EEL = 24405.2538 VDWAALS = 52521.1665 EELEC = -485670.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 239453.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318127.5525 EKtot = 77963.8134 EPtot = -396091.3658 BOND = 1434.1551 ANGLE = 3683.3649 DIHED = 5401.1195 1-4 NB = 1786.2198 1-4 EEL = 24397.2027 VDWAALS = 52303.8402 EELEC = -485097.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 239454.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318127.6392 EKtot = 78248.5839 EPtot = -396376.2231 BOND = 1393.5025 ANGLE = 3691.0158 DIHED = 5361.7673 1-4 NB = 1787.7279 1-4 EEL = 24384.1190 VDWAALS = 52444.7709 EELEC = -485439.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 239455.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318126.8407 EKtot = 77959.3506 EPtot = -396086.1913 BOND = 1418.3925 ANGLE = 3755.0525 DIHED = 5355.2197 1-4 NB = 1788.7256 1-4 EEL = 24305.8705 VDWAALS = 52832.4012 EELEC = -485541.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 239456.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318126.6385 EKtot = 77849.7771 EPtot = -395976.4157 BOND = 1444.7599 ANGLE = 3682.3468 DIHED = 5356.7568 1-4 NB = 1791.5092 1-4 EEL = 24338.4874 VDWAALS = 51917.1025 EELEC = -484507.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 239457.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318127.7832 EKtot = 78158.2424 EPtot = -396286.0256 BOND = 1432.4307 ANGLE = 3622.8882 DIHED = 5372.0304 1-4 NB = 1813.3423 1-4 EEL = 24351.7765 VDWAALS = 52283.7189 EELEC = -485162.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 239458.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318127.8768 EKtot = 78181.9650 EPtot = -396309.8419 BOND = 1433.9115 ANGLE = 3710.7345 DIHED = 5368.9040 1-4 NB = 1779.0371 1-4 EEL = 24321.2943 VDWAALS = 52105.7575 EELEC = -485029.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 239459.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318128.9724 EKtot = 78440.0171 EPtot = -396568.9895 BOND = 1346.9135 ANGLE = 3659.2191 DIHED = 5311.7659 1-4 NB = 1803.1325 1-4 EEL = 24433.3267 VDWAALS = 52318.0616 EELEC = -485441.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 239460.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318127.2723 EKtot = 78063.1912 EPtot = -396190.4635 BOND = 1402.8122 ANGLE = 3603.2354 DIHED = 5361.3268 1-4 NB = 1810.7122 1-4 EEL = 24378.3915 VDWAALS = 52092.9182 EELEC = -484839.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 239461.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318128.4323 EKtot = 78065.1086 EPtot = -396193.5409 BOND = 1379.3374 ANGLE = 3635.2926 DIHED = 5337.7725 1-4 NB = 1789.2985 1-4 EEL = 24370.6233 VDWAALS = 52382.4171 EELEC = -485088.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 239462.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318127.5666 EKtot = 77948.3274 EPtot = -396075.8941 BOND = 1404.1562 ANGLE = 3631.2854 DIHED = 5334.2475 1-4 NB = 1746.7466 1-4 EEL = 24385.6853 VDWAALS = 51906.7475 EELEC = -484484.7626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 239463.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318129.4094 EKtot = 78321.7436 EPtot = -396451.1531 BOND = 1363.3301 ANGLE = 3710.5262 DIHED = 5414.7870 1-4 NB = 1787.9615 1-4 EEL = 24352.6558 VDWAALS = 53018.7252 EELEC = -486099.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 239464.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318126.9293 EKtot = 77946.9241 EPtot = -396073.8534 BOND = 1435.2690 ANGLE = 3627.4543 DIHED = 5394.9061 1-4 NB = 1788.2426 1-4 EEL = 24432.0671 VDWAALS = 52475.6923 EELEC = -485227.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 239465.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318127.4850 EKtot = 78133.6335 EPtot = -396261.1185 BOND = 1369.3308 ANGLE = 3684.5912 DIHED = 5350.2405 1-4 NB = 1845.3992 1-4 EEL = 24466.5572 VDWAALS = 52626.8145 EELEC = -485604.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 239466.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318128.5069 EKtot = 77993.9585 EPtot = -396122.4654 BOND = 1396.7260 ANGLE = 3711.0166 DIHED = 5377.8861 1-4 NB = 1805.8014 1-4 EEL = 24382.5596 VDWAALS = 52736.0347 EELEC = -485532.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 239467.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318126.2109 EKtot = 78123.9890 EPtot = -396250.1999 BOND = 1455.5261 ANGLE = 3714.7748 DIHED = 5350.1134 1-4 NB = 1772.9867 1-4 EEL = 24355.7845 VDWAALS = 52802.7509 EELEC = -485702.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 239468.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318128.2609 EKtot = 78070.3865 EPtot = -396198.6474 BOND = 1387.4541 ANGLE = 3752.8547 DIHED = 5382.5544 1-4 NB = 1817.7117 1-4 EEL = 24347.2926 VDWAALS = 52460.2205 EELEC = -485346.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 239469.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318128.0970 EKtot = 77838.6664 EPtot = -395966.7634 BOND = 1390.3787 ANGLE = 3655.5643 DIHED = 5410.0416 1-4 NB = 1787.6012 1-4 EEL = 24296.6815 VDWAALS = 52426.2341 EELEC = -484933.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 239470.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318128.5531 EKtot = 78066.7008 EPtot = -396195.2539 BOND = 1400.4796 ANGLE = 3702.8620 DIHED = 5366.4714 1-4 NB = 1821.1319 1-4 EEL = 24334.8453 VDWAALS = 53117.3636 EELEC = -485938.4077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 239471.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318129.3360 EKtot = 77890.4544 EPtot = -396019.7903 BOND = 1381.0623 ANGLE = 3628.5231 DIHED = 5381.1196 1-4 NB = 1792.2143 1-4 EEL = 24337.0709 VDWAALS = 52266.4439 EELEC = -484806.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 239472.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318127.5233 EKtot = 78072.6342 EPtot = -396200.1575 BOND = 1396.1766 ANGLE = 3673.8758 DIHED = 5377.5392 1-4 NB = 1799.4854 1-4 EEL = 24374.7934 VDWAALS = 52041.5335 EELEC = -484863.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 239473.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318129.4689 EKtot = 78277.4995 EPtot = -396406.9683 BOND = 1388.0878 ANGLE = 3650.0002 DIHED = 5370.6624 1-4 NB = 1789.9500 1-4 EEL = 24340.5282 VDWAALS = 52760.4112 EELEC = -485706.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 239474.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318130.0703 EKtot = 78517.1094 EPtot = -396647.1797 BOND = 1360.7386 ANGLE = 3696.3756 DIHED = 5368.9863 1-4 NB = 1752.6291 1-4 EEL = 24305.5420 VDWAALS = 52017.6172 EELEC = -485149.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 239475.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318127.8586 EKtot = 77845.0245 EPtot = -395972.8831 BOND = 1459.5602 ANGLE = 3686.8155 DIHED = 5306.8470 1-4 NB = 1782.6599 1-4 EEL = 24326.3819 VDWAALS = 52574.7519 EELEC = -485109.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 239476.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318128.9676 EKtot = 78260.4814 EPtot = -396389.4490 BOND = 1312.9020 ANGLE = 3738.6565 DIHED = 5382.5158 1-4 NB = 1798.8009 1-4 EEL = 24382.2440 VDWAALS = 52088.7245 EELEC = -485093.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 239477.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318128.0809 EKtot = 78111.8938 EPtot = -396239.9748 BOND = 1410.9194 ANGLE = 3681.6193 DIHED = 5336.2936 1-4 NB = 1804.5356 1-4 EEL = 24389.1773 VDWAALS = 52803.7138 EELEC = -485666.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 239478.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318128.2335 EKtot = 78114.0772 EPtot = -396242.3107 BOND = 1391.9794 ANGLE = 3722.4109 DIHED = 5372.1779 1-4 NB = 1785.8549 1-4 EEL = 24395.0067 VDWAALS = 52302.1150 EELEC = -485211.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 239479.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318128.9715 EKtot = 78273.5311 EPtot = -396402.5026 BOND = 1337.2520 ANGLE = 3732.5390 DIHED = 5370.2405 1-4 NB = 1798.8124 1-4 EEL = 24362.2014 VDWAALS = 52975.3071 EELEC = -485978.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 239480.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318128.4137 EKtot = 78150.1436 EPtot = -396278.5573 BOND = 1372.8141 ANGLE = 3702.3803 DIHED = 5391.8009 1-4 NB = 1807.7622 1-4 EEL = 24344.8338 VDWAALS = 52639.6761 EELEC = -485537.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 239481.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318129.3517 EKtot = 78116.3172 EPtot = -396245.6688 BOND = 1337.7254 ANGLE = 3677.4250 DIHED = 5352.4040 1-4 NB = 1791.9409 1-4 EEL = 24332.3989 VDWAALS = 52364.3901 EELEC = -485101.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 239482.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318127.9956 EKtot = 78122.1035 EPtot = -396250.0992 BOND = 1410.3221 ANGLE = 3649.5312 DIHED = 5352.0235 1-4 NB = 1801.8828 1-4 EEL = 24347.6079 VDWAALS = 52467.3637 EELEC = -485278.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 239483.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318130.7288 EKtot = 78549.5230 EPtot = -396680.2518 BOND = 1288.6098 ANGLE = 3658.7274 DIHED = 5341.8826 1-4 NB = 1844.5590 1-4 EEL = 24456.2736 VDWAALS = 52325.1470 EELEC = -485595.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 239484.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318128.0357 EKtot = 77991.3277 EPtot = -396119.3635 BOND = 1377.7304 ANGLE = 3653.5398 DIHED = 5319.6930 1-4 NB = 1842.9892 1-4 EEL = 24415.8907 VDWAALS = 51775.5315 EELEC = -484504.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 239485.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318127.4233 EKtot = 78016.3144 EPtot = -396143.7378 BOND = 1399.7089 ANGLE = 3728.3446 DIHED = 5353.2436 1-4 NB = 1815.4757 1-4 EEL = 24394.0474 VDWAALS = 52571.7802 EELEC = -485406.3381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 239486.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318127.0785 EKtot = 78023.3501 EPtot = -396150.4286 BOND = 1460.7772 ANGLE = 3717.5555 DIHED = 5352.4978 1-4 NB = 1789.8777 1-4 EEL = 24347.6641 VDWAALS = 52216.5671 EELEC = -485035.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 239487.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318127.2560 EKtot = 78363.6065 EPtot = -396490.8626 BOND = 1381.4858 ANGLE = 3724.7059 DIHED = 5341.4543 1-4 NB = 1807.0139 1-4 EEL = 24379.6138 VDWAALS = 52712.5788 EELEC = -485837.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 239488.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318128.0921 EKtot = 78256.0004 EPtot = -396384.0925 BOND = 1367.0231 ANGLE = 3711.4409 DIHED = 5383.3299 1-4 NB = 1798.4056 1-4 EEL = 24358.5711 VDWAALS = 52117.6847 EELEC = -485120.5477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 239489.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318129.9401 EKtot = 77988.3427 EPtot = -396118.2828 BOND = 1375.5375 ANGLE = 3656.2460 DIHED = 5366.6965 1-4 NB = 1824.0394 1-4 EEL = 24371.0596 VDWAALS = 52778.5069 EELEC = -485490.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 239490.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318128.6325 EKtot = 78129.7347 EPtot = -396258.3672 BOND = 1404.8392 ANGLE = 3653.8204 DIHED = 5350.7410 1-4 NB = 1786.8215 1-4 EEL = 24359.3416 VDWAALS = 51895.0925 EELEC = -484709.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 239491.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318129.2350 EKtot = 77997.7167 EPtot = -396126.9516 BOND = 1400.3208 ANGLE = 3664.2042 DIHED = 5339.6921 1-4 NB = 1812.5700 1-4 EEL = 24419.4717 VDWAALS = 52487.2628 EELEC = -485250.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 239492.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318127.5814 EKtot = 78076.5506 EPtot = -396204.1320 BOND = 1420.6567 ANGLE = 3760.0218 DIHED = 5376.4836 1-4 NB = 1763.1127 1-4 EEL = 24241.8581 VDWAALS = 52472.2532 EELEC = -485238.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 239493.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318128.4069 EKtot = 78178.3333 EPtot = -396306.7403 BOND = 1402.6566 ANGLE = 3640.2322 DIHED = 5327.4726 1-4 NB = 1795.8968 1-4 EEL = 24319.6132 VDWAALS = 52498.1103 EELEC = -485290.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 239494.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318127.9107 EKtot = 77836.6741 EPtot = -395964.5849 BOND = 1353.5983 ANGLE = 3698.3252 DIHED = 5392.5719 1-4 NB = 1795.1347 1-4 EEL = 24396.4393 VDWAALS = 51921.6070 EELEC = -484522.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3939E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 239495.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318126.4855 EKtot = 77976.9564 EPtot = -396103.4418 BOND = 1398.4980 ANGLE = 3675.9599 DIHED = 5359.8510 1-4 NB = 1799.1048 1-4 EEL = 24388.9774 VDWAALS = 52416.5967 EELEC = -485142.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 239496.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318128.9921 EKtot = 78217.7398 EPtot = -396346.7319 BOND = 1390.0336 ANGLE = 3653.5365 DIHED = 5382.6282 1-4 NB = 1771.2818 1-4 EEL = 24416.9233 VDWAALS = 52481.5270 EELEC = -485442.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 239497.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318126.2523 EKtot = 78263.7338 EPtot = -396389.9861 BOND = 1384.3653 ANGLE = 3782.1190 DIHED = 5399.7395 1-4 NB = 1792.2138 1-4 EEL = 24381.5468 VDWAALS = 52732.8842 EELEC = -485862.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 239498.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318127.0845 EKtot = 78207.5348 EPtot = -396334.6193 BOND = 1385.7131 ANGLE = 3737.5423 DIHED = 5309.6594 1-4 NB = 1795.9751 1-4 EEL = 24414.0097 VDWAALS = 52624.1686 EELEC = -485601.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 239499.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318126.5030 EKtot = 77918.1873 EPtot = -396044.6903 BOND = 1364.0983 ANGLE = 3746.6729 DIHED = 5380.5459 1-4 NB = 1793.1797 1-4 EEL = 24391.5892 VDWAALS = 52331.5596 EELEC = -485052.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 239500.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318128.8581 EKtot = 78479.1007 EPtot = -396607.9588 BOND = 1396.1395 ANGLE = 3631.1944 DIHED = 5381.9451 1-4 NB = 1775.8697 1-4 EEL = 24366.5814 VDWAALS = 52027.0106 EELEC = -485186.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 239501.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318127.4186 EKtot = 78203.9314 EPtot = -396331.3499 BOND = 1354.6363 ANGLE = 3664.0913 DIHED = 5398.0913 1-4 NB = 1813.7845 1-4 EEL = 24379.7633 VDWAALS = 52413.4432 EELEC = -485355.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 239502.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318128.1477 EKtot = 78210.2537 EPtot = -396338.4014 BOND = 1434.2596 ANGLE = 3684.5612 DIHED = 5366.4599 1-4 NB = 1772.4942 1-4 EEL = 24444.1989 VDWAALS = 52863.1510 EELEC = -485903.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 239503.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318127.4574 EKtot = 78108.7310 EPtot = -396236.1884 BOND = 1401.6936 ANGLE = 3728.1382 DIHED = 5363.5806 1-4 NB = 1796.9843 1-4 EEL = 24380.8318 VDWAALS = 52330.5257 EELEC = -485237.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 239504.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318127.0311 EKtot = 78202.6657 EPtot = -396329.6968 BOND = 1351.3340 ANGLE = 3774.6460 DIHED = 5365.5662 1-4 NB = 1790.2133 1-4 EEL = 24399.9486 VDWAALS = 52739.1082 EELEC = -485750.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 239505.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318127.7857 EKtot = 78195.8534 EPtot = -396323.6391 BOND = 1428.4482 ANGLE = 3727.3972 DIHED = 5355.4146 1-4 NB = 1823.2511 1-4 EEL = 24399.5053 VDWAALS = 52385.7800 EELEC = -485443.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 239506.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318127.3445 EKtot = 78362.6085 EPtot = -396489.9530 BOND = 1328.9626 ANGLE = 3769.1526 DIHED = 5337.4827 1-4 NB = 1792.6746 1-4 EEL = 24354.0193 VDWAALS = 52551.2343 EELEC = -485623.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 239507.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318125.3243 EKtot = 77920.8371 EPtot = -396046.1613 BOND = 1397.5299 ANGLE = 3731.3164 DIHED = 5361.1467 1-4 NB = 1801.6005 1-4 EEL = 24305.2352 VDWAALS = 52115.1015 EELEC = -484758.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 239508.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318127.0245 EKtot = 77944.8388 EPtot = -396071.8633 BOND = 1418.7233 ANGLE = 3696.0578 DIHED = 5416.2223 1-4 NB = 1804.0940 1-4 EEL = 24352.0004 VDWAALS = 52721.2431 EELEC = -485480.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 239509.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318127.7215 EKtot = 78064.4806 EPtot = -396192.2020 BOND = 1389.9450 ANGLE = 3795.4813 DIHED = 5362.1058 1-4 NB = 1771.9806 1-4 EEL = 24343.9302 VDWAALS = 52304.7311 EELEC = -485160.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 239510.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -318128.9265 EKtot = 78633.3934 EPtot = -396762.3199 BOND = 1408.6847 ANGLE = 3710.5554 DIHED = 5391.5870 1-4 NB = 1756.9246 1-4 EEL = 24345.6088 VDWAALS = 52388.4631 EELEC = -485764.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 239511.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318126.2597 EKtot = 77813.7581 EPtot = -395940.0178 BOND = 1398.2246 ANGLE = 3763.5882 DIHED = 5304.3486 1-4 NB = 1805.1800 1-4 EEL = 24364.0697 VDWAALS = 52275.8577 EELEC = -484851.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 239512.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318128.1942 EKtot = 77918.3373 EPtot = -396046.5315 BOND = 1386.8803 ANGLE = 3731.2605 DIHED = 5322.2037 1-4 NB = 1813.7651 1-4 EEL = 24384.8856 VDWAALS = 52566.3892 EELEC = -485251.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 239513.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318127.3819 EKtot = 78025.0547 EPtot = -396152.4366 BOND = 1352.9465 ANGLE = 3763.3435 DIHED = 5394.2088 1-4 NB = 1791.1620 1-4 EEL = 24398.5363 VDWAALS = 52133.3067 EELEC = -484985.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 239514.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318129.4662 EKtot = 78254.8489 EPtot = -396384.3152 BOND = 1423.6428 ANGLE = 3690.1869 DIHED = 5324.7860 1-4 NB = 1790.2634 1-4 EEL = 24358.7697 VDWAALS = 52608.9297 EELEC = -485580.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 239515.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318128.2136 EKtot = 78017.1024 EPtot = -396145.3160 BOND = 1385.2963 ANGLE = 3704.2735 DIHED = 5370.6483 1-4 NB = 1785.9239 1-4 EEL = 24417.6612 VDWAALS = 52984.8312 EELEC = -485793.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 239516.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318128.6261 EKtot = 78460.3894 EPtot = -396589.0155 BOND = 1402.8856 ANGLE = 3644.8998 DIHED = 5377.4132 1-4 NB = 1808.0127 1-4 EEL = 24436.3955 VDWAALS = 52565.4323 EELEC = -485824.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 239517.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318127.6594 EKtot = 77965.5839 EPtot = -396093.2433 BOND = 1373.2150 ANGLE = 3689.8284 DIHED = 5350.6427 1-4 NB = 1764.6133 1-4 EEL = 24369.4433 VDWAALS = 51991.5051 EELEC = -484632.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 239518.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318126.3816 EKtot = 78001.3442 EPtot = -396127.7257 BOND = 1399.8165 ANGLE = 3688.2349 DIHED = 5344.9069 1-4 NB = 1810.6420 1-4 EEL = 24397.7594 VDWAALS = 52335.5688 EELEC = -485104.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 239519.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318127.2527 EKtot = 78101.7279 EPtot = -396228.9806 BOND = 1437.4954 ANGLE = 3698.1330 DIHED = 5380.9548 1-4 NB = 1781.8363 1-4 EEL = 24426.6101 VDWAALS = 52818.6500 EELEC = -485772.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 239520.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318128.9666 EKtot = 77927.8840 EPtot = -396056.8506 BOND = 1337.4078 ANGLE = 3635.9622 DIHED = 5377.6162 1-4 NB = 1798.6111 1-4 EEL = 24458.0748 VDWAALS = 52727.8125 EELEC = -485392.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 239521.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318127.5793 EKtot = 78404.5452 EPtot = -396532.1246 BOND = 1326.4573 ANGLE = 3610.8339 DIHED = 5376.2784 1-4 NB = 1830.2803 1-4 EEL = 24422.0138 VDWAALS = 52195.2984 EELEC = -485293.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 239522.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318128.4509 EKtot = 78270.6139 EPtot = -396399.0648 BOND = 1341.7619 ANGLE = 3656.2692 DIHED = 5354.5993 1-4 NB = 1798.1223 1-4 EEL = 24408.4633 VDWAALS = 52480.8144 EELEC = -485439.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 239523.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318127.6693 EKtot = 78095.1857 EPtot = -396222.8549 BOND = 1357.9810 ANGLE = 3648.5664 DIHED = 5315.4103 1-4 NB = 1810.2545 1-4 EEL = 24455.9954 VDWAALS = 52504.2437 EELEC = -485315.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 239524.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318127.7087 EKtot = 78192.4459 EPtot = -396320.1546 BOND = 1375.9671 ANGLE = 3707.2342 DIHED = 5380.3683 1-4 NB = 1783.5245 1-4 EEL = 24405.0911 VDWAALS = 52314.0982 EELEC = -485286.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 239525.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318128.7628 EKtot = 77852.8102 EPtot = -395981.5729 BOND = 1377.3035 ANGLE = 3658.9463 DIHED = 5387.3828 1-4 NB = 1812.4244 1-4 EEL = 24442.9131 VDWAALS = 52542.9060 EELEC = -485203.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 239526.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318126.9442 EKtot = 78225.8844 EPtot = -396352.8286 BOND = 1380.2435 ANGLE = 3665.9025 DIHED = 5398.4879 1-4 NB = 1779.9905 1-4 EEL = 24339.9129 VDWAALS = 52378.3365 EELEC = -485295.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 239527.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318127.7616 EKtot = 78323.6925 EPtot = -396451.4541 BOND = 1354.8074 ANGLE = 3672.8222 DIHED = 5375.9125 1-4 NB = 1799.2894 1-4 EEL = 24363.5652 VDWAALS = 52290.6091 EELEC = -485308.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 239528.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318128.3253 EKtot = 78261.4360 EPtot = -396389.7613 BOND = 1359.5422 ANGLE = 3710.8853 DIHED = 5359.0952 1-4 NB = 1805.0473 1-4 EEL = 24314.5841 VDWAALS = 53085.4630 EELEC = -486024.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 239529.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318128.1531 EKtot = 78128.7089 EPtot = -396256.8620 BOND = 1365.3453 ANGLE = 3631.6938 DIHED = 5381.3778 1-4 NB = 1794.7940 1-4 EEL = 24462.7298 VDWAALS = 52303.1466 EELEC = -485195.9493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 239530.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318127.9640 EKtot = 78062.3569 EPtot = -396190.3209 BOND = 1347.2545 ANGLE = 3673.4564 DIHED = 5353.3181 1-4 NB = 1814.9510 1-4 EEL = 24367.7732 VDWAALS = 52305.3388 EELEC = -485052.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 239531.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318126.9833 EKtot = 77972.9800 EPtot = -396099.9632 BOND = 1394.4569 ANGLE = 3711.5967 DIHED = 5383.0920 1-4 NB = 1790.3731 1-4 EEL = 24396.2260 VDWAALS = 52208.8045 EELEC = -484984.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 239532.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318128.0375 EKtot = 78040.2837 EPtot = -396168.3211 BOND = 1337.4322 ANGLE = 3698.4642 DIHED = 5398.0781 1-4 NB = 1805.7998 1-4 EEL = 24450.3835 VDWAALS = 52327.2854 EELEC = -485185.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 239533.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318129.5227 EKtot = 78483.2857 EPtot = -396612.8084 BOND = 1376.7644 ANGLE = 3705.3089 DIHED = 5346.4001 1-4 NB = 1781.9587 1-4 EEL = 24363.5667 VDWAALS = 52542.5861 EELEC = -485729.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 239534.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318127.3407 EKtot = 78297.3986 EPtot = -396424.7393 BOND = 1374.7098 ANGLE = 3735.7309 DIHED = 5385.0578 1-4 NB = 1775.1572 1-4 EEL = 24384.8304 VDWAALS = 52461.6434 EELEC = -485541.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 239535.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318128.4883 EKtot = 78190.3867 EPtot = -396318.8750 BOND = 1380.7881 ANGLE = 3697.4177 DIHED = 5400.1036 1-4 NB = 1822.0005 1-4 EEL = 24396.3544 VDWAALS = 52512.7876 EELEC = -485528.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 239536.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318129.0499 EKtot = 77954.4173 EPtot = -396083.4672 BOND = 1377.8145 ANGLE = 3757.5318 DIHED = 5411.6757 1-4 NB = 1831.1408 1-4 EEL = 24432.6894 VDWAALS = 52344.1238 EELEC = -485238.4433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 239537.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318128.0040 EKtot = 78253.2162 EPtot = -396381.2202 BOND = 1397.7226 ANGLE = 3746.5870 DIHED = 5359.8748 1-4 NB = 1791.6105 1-4 EEL = 24429.5602 VDWAALS = 52695.7609 EELEC = -485802.3361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 239538.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318126.7837 EKtot = 78016.3830 EPtot = -396143.1667 BOND = 1428.3699 ANGLE = 3707.3573 DIHED = 5378.1400 1-4 NB = 1772.7006 1-4 EEL = 24307.5578 VDWAALS = 51880.4672 EELEC = -484617.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 239539.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318128.5944 EKtot = 78248.4081 EPtot = -396377.0024 BOND = 1382.1348 ANGLE = 3774.0659 DIHED = 5369.5175 1-4 NB = 1796.8652 1-4 EEL = 24342.2779 VDWAALS = 52438.8348 EELEC = -485480.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 239540.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318129.1464 EKtot = 78319.5186 EPtot = -396448.6650 BOND = 1413.3834 ANGLE = 3646.8338 DIHED = 5356.4198 1-4 NB = 1762.7965 1-4 EEL = 24343.2665 VDWAALS = 52370.4356 EELEC = -485341.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 239541.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318128.4138 EKtot = 78428.4838 EPtot = -396556.8976 BOND = 1358.6925 ANGLE = 3673.8838 DIHED = 5350.0907 1-4 NB = 1803.1576 1-4 EEL = 24416.8170 VDWAALS = 52776.5140 EELEC = -485936.0532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 239542.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318127.8913 EKtot = 78082.2897 EPtot = -396210.1810 BOND = 1402.1003 ANGLE = 3662.4727 DIHED = 5392.8795 1-4 NB = 1782.6768 1-4 EEL = 24361.9579 VDWAALS = 52545.4542 EELEC = -485357.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 239543.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318127.9155 EKtot = 78067.0569 EPtot = -396194.9724 BOND = 1412.1317 ANGLE = 3697.7130 DIHED = 5379.8212 1-4 NB = 1767.1652 1-4 EEL = 24394.4967 VDWAALS = 51801.8173 EELEC = -484648.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 239544.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318126.0840 EKtot = 77866.3988 EPtot = -395992.4829 BOND = 1382.5919 ANGLE = 3667.3380 DIHED = 5404.9877 1-4 NB = 1826.5662 1-4 EEL = 24489.3304 VDWAALS = 52015.3978 EELEC = -484778.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 239545.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318128.9733 EKtot = 78010.5240 EPtot = -396139.4973 BOND = 1341.9525 ANGLE = 3765.2625 DIHED = 5364.5569 1-4 NB = 1799.0335 1-4 EEL = 24365.1418 VDWAALS = 52660.8616 EELEC = -485436.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 239546.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318128.4345 EKtot = 78106.9899 EPtot = -396235.4245 BOND = 1388.6412 ANGLE = 3720.5354 DIHED = 5410.2187 1-4 NB = 1749.9729 1-4 EEL = 24330.6678 VDWAALS = 52349.1058 EELEC = -485184.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 239547.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318127.4683 EKtot = 78081.9913 EPtot = -396209.4597 BOND = 1345.2020 ANGLE = 3693.0697 DIHED = 5409.2935 1-4 NB = 1819.8394 1-4 EEL = 24374.5372 VDWAALS = 52176.2637 EELEC = -485027.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 239548.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318128.4662 EKtot = 78288.6417 EPtot = -396417.1079 BOND = 1430.8251 ANGLE = 3682.4271 DIHED = 5377.8758 1-4 NB = 1792.6771 1-4 EEL = 24326.6900 VDWAALS = 52442.1992 EELEC = -485469.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 239549.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318126.8195 EKtot = 78041.1417 EPtot = -396167.9612 BOND = 1369.7944 ANGLE = 3670.7332 DIHED = 5383.1385 1-4 NB = 1824.0242 1-4 EEL = 24380.1730 VDWAALS = 52301.4238 EELEC = -485097.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 239550.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318127.5165 EKtot = 78269.4325 EPtot = -396396.9490 BOND = 1385.2499 ANGLE = 3687.5435 DIHED = 5382.7543 1-4 NB = 1780.1702 1-4 EEL = 24407.1167 VDWAALS = 52630.6563 EELEC = -485670.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 239551.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318126.6839 EKtot = 78028.9887 EPtot = -396155.6725 BOND = 1366.1819 ANGLE = 3698.1900 DIHED = 5382.3278 1-4 NB = 1787.8037 1-4 EEL = 24385.8903 VDWAALS = 52578.0813 EELEC = -485354.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 239552.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318126.4016 EKtot = 77822.0395 EPtot = -395948.4411 BOND = 1391.0771 ANGLE = 3704.2326 DIHED = 5353.5109 1-4 NB = 1795.2430 1-4 EEL = 24342.3177 VDWAALS = 52498.9598 EELEC = -485033.7823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 239553.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318129.0139 EKtot = 78258.9652 EPtot = -396387.9791 BOND = 1369.1759 ANGLE = 3674.4578 DIHED = 5331.0230 1-4 NB = 1803.0187 1-4 EEL = 24438.7774 VDWAALS = 52606.6577 EELEC = -485611.0896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 239554.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318127.6766 EKtot = 78057.8706 EPtot = -396185.5473 BOND = 1381.1766 ANGLE = 3693.1766 DIHED = 5358.1402 1-4 NB = 1787.4748 1-4 EEL = 24393.1415 VDWAALS = 52111.4387 EELEC = -484910.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 239555.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318128.2043 EKtot = 78361.9096 EPtot = -396490.1139 BOND = 1392.0672 ANGLE = 3726.5407 DIHED = 5366.3807 1-4 NB = 1821.4777 1-4 EEL = 24351.5612 VDWAALS = 52144.8690 EELEC = -485293.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 239556.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -318128.7103 EKtot = 78603.8388 EPtot = -396732.5491 BOND = 1384.2774 ANGLE = 3659.8340 DIHED = 5376.0123 1-4 NB = 1789.3741 1-4 EEL = 24423.8080 VDWAALS = 53081.4032 EELEC = -486447.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 239557.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318129.0661 EKtot = 78458.5537 EPtot = -396587.6198 BOND = 1426.5328 ANGLE = 3657.9511 DIHED = 5419.2042 1-4 NB = 1772.7427 1-4 EEL = 24365.3716 VDWAALS = 52313.1467 EELEC = -485542.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 239558.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318128.8667 EKtot = 78435.9163 EPtot = -396564.7830 BOND = 1343.8012 ANGLE = 3679.6914 DIHED = 5375.5432 1-4 NB = 1745.4005 1-4 EEL = 24374.1027 VDWAALS = 52388.6568 EELEC = -485471.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 239559.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318127.7854 EKtot = 78094.3171 EPtot = -396222.1025 BOND = 1377.5963 ANGLE = 3659.7518 DIHED = 5339.2503 1-4 NB = 1785.7092 1-4 EEL = 24339.1886 VDWAALS = 52595.8107 EELEC = -485319.4094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 239560.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318127.7788 EKtot = 78124.6047 EPtot = -396252.3834 BOND = 1414.4593 ANGLE = 3668.3826 DIHED = 5401.4586 1-4 NB = 1758.9659 1-4 EEL = 24302.5191 VDWAALS = 52708.5305 EELEC = -485506.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 239561.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318128.7430 EKtot = 78244.4368 EPtot = -396373.1799 BOND = 1364.3115 ANGLE = 3654.4642 DIHED = 5372.3619 1-4 NB = 1783.5143 1-4 EEL = 24375.3784 VDWAALS = 52901.4840 EELEC = -485824.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 239562.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318128.1468 EKtot = 77822.6541 EPtot = -395950.8008 BOND = 1377.2308 ANGLE = 3651.2707 DIHED = 5352.2516 1-4 NB = 1787.5601 1-4 EEL = 24367.4818 VDWAALS = 52491.9536 EELEC = -484978.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 239563.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318126.0621 EKtot = 77902.4591 EPtot = -396028.5213 BOND = 1446.3850 ANGLE = 3614.8010 DIHED = 5346.0601 1-4 NB = 1779.7520 1-4 EEL = 24441.3972 VDWAALS = 52341.2626 EELEC = -484998.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 239564.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318126.7461 EKtot = 78072.2717 EPtot = -396199.0177 BOND = 1365.7746 ANGLE = 3724.8748 DIHED = 5362.9125 1-4 NB = 1797.5305 1-4 EEL = 24391.0732 VDWAALS = 52147.8617 EELEC = -484989.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 239565.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318127.9003 EKtot = 78322.6009 EPtot = -396450.5012 BOND = 1385.3193 ANGLE = 3656.1202 DIHED = 5332.5285 1-4 NB = 1802.7787 1-4 EEL = 24391.2152 VDWAALS = 52991.5746 EELEC = -486010.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 239566.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318127.9356 EKtot = 78340.8741 EPtot = -396468.8097 BOND = 1367.6394 ANGLE = 3659.2163 DIHED = 5333.9209 1-4 NB = 1813.9123 1-4 EEL = 24415.4149 VDWAALS = 52679.9689 EELEC = -485738.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 239567.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318129.2826 EKtot = 78280.7774 EPtot = -396410.0601 BOND = 1360.8464 ANGLE = 3533.5705 DIHED = 5350.8393 1-4 NB = 1821.1933 1-4 EEL = 24448.1289 VDWAALS = 52515.7901 EELEC = -485440.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 239568.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318127.2723 EKtot = 77905.2083 EPtot = -396032.4806 BOND = 1402.1627 ANGLE = 3687.2022 DIHED = 5325.2938 1-4 NB = 1814.5631 1-4 EEL = 24402.2849 VDWAALS = 52846.2364 EELEC = -485510.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 239569.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318128.2323 EKtot = 77932.0261 EPtot = -396060.2584 BOND = 1388.4291 ANGLE = 3574.6624 DIHED = 5340.7899 1-4 NB = 1765.9069 1-4 EEL = 24403.3456 VDWAALS = 51760.3283 EELEC = -484293.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 239570.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318128.5076 EKtot = 78532.8951 EPtot = -396661.4027 BOND = 1317.0798 ANGLE = 3667.6299 DIHED = 5401.6069 1-4 NB = 1794.7565 1-4 EEL = 24363.1643 VDWAALS = 52823.6036 EELEC = -486029.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 239571.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318127.8515 EKtot = 78048.4872 EPtot = -396176.3387 BOND = 1306.6432 ANGLE = 3686.0238 DIHED = 5333.0871 1-4 NB = 1800.7823 1-4 EEL = 24345.7514 VDWAALS = 52240.8371 EELEC = -484889.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 239572.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -318127.3228 EKtot = 77565.5261 EPtot = -395692.8489 BOND = 1345.1543 ANGLE = 3661.2085 DIHED = 5343.4950 1-4 NB = 1783.5040 1-4 EEL = 24367.1626 VDWAALS = 51730.5943 EELEC = -483923.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 239573.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318127.7991 EKtot = 78088.6928 EPtot = -396216.4920 BOND = 1387.2181 ANGLE = 3725.4958 DIHED = 5384.6236 1-4 NB = 1757.1895 1-4 EEL = 24352.7864 VDWAALS = 51771.4144 EELEC = -484595.2199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 239574.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318126.3364 EKtot = 78012.0017 EPtot = -396138.3380 BOND = 1377.9240 ANGLE = 3664.0389 DIHED = 5369.0803 1-4 NB = 1815.1713 1-4 EEL = 24347.1898 VDWAALS = 52464.5838 EELEC = -485176.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 239575.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318126.7082 EKtot = 78015.5354 EPtot = -396142.2436 BOND = 1375.0853 ANGLE = 3619.9392 DIHED = 5340.1000 1-4 NB = 1806.1328 1-4 EEL = 24380.3294 VDWAALS = 52341.9323 EELEC = -485005.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 239576.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318127.1830 EKtot = 78262.8116 EPtot = -396389.9946 BOND = 1332.6701 ANGLE = 3692.7788 DIHED = 5348.5785 1-4 NB = 1822.5150 1-4 EEL = 24461.4054 VDWAALS = 52575.9720 EELEC = -485623.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 239577.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318127.3946 EKtot = 78074.6800 EPtot = -396202.0746 BOND = 1435.4122 ANGLE = 3729.7328 DIHED = 5365.0587 1-4 NB = 1788.0782 1-4 EEL = 24268.5832 VDWAALS = 52537.3341 EELEC = -485326.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 239578.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318128.9076 EKtot = 78406.4727 EPtot = -396535.3803 BOND = 1369.4497 ANGLE = 3605.2470 DIHED = 5347.4598 1-4 NB = 1783.5986 1-4 EEL = 24359.2686 VDWAALS = 52985.1573 EELEC = -485985.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 239579.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318126.3380 EKtot = 77959.3257 EPtot = -396085.6637 BOND = 1407.4181 ANGLE = 3741.1310 DIHED = 5383.1059 1-4 NB = 1778.6586 1-4 EEL = 24328.7373 VDWAALS = 51924.7070 EELEC = -484649.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 239580.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318128.0933 EKtot = 78100.1568 EPtot = -396228.2501 BOND = 1378.1910 ANGLE = 3713.8334 DIHED = 5407.4043 1-4 NB = 1794.1084 1-4 EEL = 24413.6406 VDWAALS = 53108.9949 EELEC = -486044.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 239581.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318128.4789 EKtot = 78096.2328 EPtot = -396224.7117 BOND = 1367.7966 ANGLE = 3706.5324 DIHED = 5377.7335 1-4 NB = 1784.8743 1-4 EEL = 24387.8052 VDWAALS = 53266.0092 EELEC = -486115.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 239582.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318127.6813 EKtot = 77935.1134 EPtot = -396062.7947 BOND = 1414.0273 ANGLE = 3693.6603 DIHED = 5375.6768 1-4 NB = 1801.7341 1-4 EEL = 24378.5736 VDWAALS = 52173.7874 EELEC = -484900.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 239583.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318127.9607 EKtot = 78153.7076 EPtot = -396281.6683 BOND = 1398.8883 ANGLE = 3685.9116 DIHED = 5390.8544 1-4 NB = 1794.3155 1-4 EEL = 24350.7428 VDWAALS = 52884.0433 EELEC = -485786.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 239584.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318128.0527 EKtot = 78254.3179 EPtot = -396382.3705 BOND = 1430.6780 ANGLE = 3587.1835 DIHED = 5405.8635 1-4 NB = 1792.0138 1-4 EEL = 24408.0912 VDWAALS = 52188.8747 EELEC = -485195.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 239585.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318127.9140 EKtot = 78130.5332 EPtot = -396258.4472 BOND = 1418.0014 ANGLE = 3743.9545 DIHED = 5374.6164 1-4 NB = 1801.7459 1-4 EEL = 24317.5512 VDWAALS = 52962.1732 EELEC = -485876.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 239586.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318127.4388 EKtot = 78200.6935 EPtot = -396328.1323 BOND = 1407.7541 ANGLE = 3658.2102 DIHED = 5345.4266 1-4 NB = 1789.6821 1-4 EEL = 24430.3460 VDWAALS = 51852.8362 EELEC = -484812.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 239587.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318126.6124 EKtot = 78019.5780 EPtot = -396146.1905 BOND = 1458.7629 ANGLE = 3743.9736 DIHED = 5334.1359 1-4 NB = 1773.8428 1-4 EEL = 24245.1516 VDWAALS = 52161.9976 EELEC = -484864.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 239588.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318128.4934 EKtot = 78204.8247 EPtot = -396333.3181 BOND = 1393.2325 ANGLE = 3705.5098 DIHED = 5375.7660 1-4 NB = 1812.1726 1-4 EEL = 24394.0807 VDWAALS = 52997.0762 EELEC = -486011.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 239589.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318127.4663 EKtot = 78037.9716 EPtot = -396165.4379 BOND = 1420.0432 ANGLE = 3768.4561 DIHED = 5375.7251 1-4 NB = 1805.2102 1-4 EEL = 24370.2062 VDWAALS = 52711.2224 EELEC = -485616.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 239590.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318128.4028 EKtot = 78371.9500 EPtot = -396500.3528 BOND = 1396.6780 ANGLE = 3728.6711 DIHED = 5380.5254 1-4 NB = 1789.6344 1-4 EEL = 24414.0822 VDWAALS = 52238.2184 EELEC = -485448.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 239591.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318127.7242 EKtot = 78114.0516 EPtot = -396241.7758 BOND = 1413.7870 ANGLE = 3638.9871 DIHED = 5354.0250 1-4 NB = 1783.2679 1-4 EEL = 24388.3875 VDWAALS = 52457.1466 EELEC = -485277.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 239592.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318127.5701 EKtot = 78304.4243 EPtot = -396431.9944 BOND = 1437.3620 ANGLE = 3676.5409 DIHED = 5371.6949 1-4 NB = 1790.2646 1-4 EEL = 24379.8121 VDWAALS = 52362.9512 EELEC = -485450.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 239593.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318129.0172 EKtot = 77956.2772 EPtot = -396085.2944 BOND = 1420.8506 ANGLE = 3688.7907 DIHED = 5334.0357 1-4 NB = 1791.8227 1-4 EEL = 24368.0551 VDWAALS = 52479.6518 EELEC = -485168.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6566E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 239594.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318127.9142 EKtot = 77859.8605 EPtot = -395987.7746 BOND = 1376.7666 ANGLE = 3790.1139 DIHED = 5401.4555 1-4 NB = 1805.9052 1-4 EEL = 24368.6641 VDWAALS = 52772.5538 EELEC = -485503.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 239595.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318127.7503 EKtot = 77907.9808 EPtot = -396035.7312 BOND = 1433.2580 ANGLE = 3687.1791 DIHED = 5396.0106 1-4 NB = 1762.4977 1-4 EEL = 24226.2037 VDWAALS = 52107.0303 EELEC = -484647.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 239596.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.4239 EKtot = 78167.9896 EPtot = -396296.4135 BOND = 1422.5916 ANGLE = 3656.5869 DIHED = 5379.7316 1-4 NB = 1791.9580 1-4 EEL = 24385.5398 VDWAALS = 52425.4178 EELEC = -485358.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 239597.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318127.7956 EKtot = 77844.3168 EPtot = -395972.1124 BOND = 1353.9327 ANGLE = 3679.5724 DIHED = 5390.6089 1-4 NB = 1799.6968 1-4 EEL = 24375.5075 VDWAALS = 51859.3451 EELEC = -484430.7759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 239598.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318127.9422 EKtot = 77924.5237 EPtot = -396052.4659 BOND = 1385.6729 ANGLE = 3725.3127 DIHED = 5412.5084 1-4 NB = 1779.8098 1-4 EEL = 24313.9752 VDWAALS = 52521.5754 EELEC = -485191.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 239599.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318128.9551 EKtot = 77866.1705 EPtot = -395995.1256 BOND = 1369.1676 ANGLE = 3645.8538 DIHED = 5346.5563 1-4 NB = 1796.4221 1-4 EEL = 24367.9212 VDWAALS = 52431.4410 EELEC = -484952.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 239600.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318126.6628 EKtot = 77973.9868 EPtot = -396100.6496 BOND = 1387.1367 ANGLE = 3728.3042 DIHED = 5328.2434 1-4 NB = 1778.9852 1-4 EEL = 24343.9458 VDWAALS = 52307.6636 EELEC = -484974.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 239601.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318129.6202 EKtot = 78036.5503 EPtot = -396166.1705 BOND = 1400.3564 ANGLE = 3743.5138 DIHED = 5350.7695 1-4 NB = 1775.7463 1-4 EEL = 24303.1390 VDWAALS = 52469.9917 EELEC = -485209.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 239602.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318127.7304 EKtot = 78042.2447 EPtot = -396169.9751 BOND = 1373.5946 ANGLE = 3643.1025 DIHED = 5399.1846 1-4 NB = 1789.8297 1-4 EEL = 24356.5642 VDWAALS = 52706.3486 EELEC = -485438.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 239603.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318127.7163 EKtot = 78363.7596 EPtot = -396491.4759 BOND = 1402.0025 ANGLE = 3671.0961 DIHED = 5379.2553 1-4 NB = 1806.2226 1-4 EEL = 24366.6134 VDWAALS = 52526.8436 EELEC = -485643.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5315E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 239604.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318127.5421 EKtot = 78381.5064 EPtot = -396509.0485 BOND = 1358.0873 ANGLE = 3746.3360 DIHED = 5354.9179 1-4 NB = 1801.8235 1-4 EEL = 24378.3747 VDWAALS = 52524.6400 EELEC = -485673.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 239605.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318127.4918 EKtot = 77770.5318 EPtot = -395898.0236 BOND = 1391.0906 ANGLE = 3654.5580 DIHED = 5390.7180 1-4 NB = 1770.7835 1-4 EEL = 24314.1936 VDWAALS = 52362.2183 EELEC = -484781.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 239606.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318127.7526 EKtot = 78177.7175 EPtot = -396305.4700 BOND = 1406.1567 ANGLE = 3670.6657 DIHED = 5397.7558 1-4 NB = 1775.6271 1-4 EEL = 24331.9740 VDWAALS = 52338.5657 EELEC = -485226.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 239607.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318127.1375 EKtot = 77795.1895 EPtot = -395922.3270 BOND = 1433.8808 ANGLE = 3727.8436 DIHED = 5366.2630 1-4 NB = 1787.2706 1-4 EEL = 24328.5147 VDWAALS = 52011.4335 EELEC = -484577.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 239608.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318127.6023 EKtot = 78057.7458 EPtot = -396185.3481 BOND = 1313.3003 ANGLE = 3684.9196 DIHED = 5359.3384 1-4 NB = 1782.2133 1-4 EEL = 24344.4752 VDWAALS = 52606.6405 EELEC = -485276.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 239609.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318127.2977 EKtot = 78101.3696 EPtot = -396228.6673 BOND = 1436.3381 ANGLE = 3695.3165 DIHED = 5383.1941 1-4 NB = 1815.3574 1-4 EEL = 24402.8027 VDWAALS = 52608.8215 EELEC = -485570.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 239610.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318126.5587 EKtot = 78096.7940 EPtot = -396223.3527 BOND = 1399.1565 ANGLE = 3709.0043 DIHED = 5347.3319 1-4 NB = 1791.3890 1-4 EEL = 24336.0008 VDWAALS = 52779.9047 EELEC = -485586.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 239611.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318127.7113 EKtot = 78022.1024 EPtot = -396149.8138 BOND = 1366.4686 ANGLE = 3760.6683 DIHED = 5372.8054 1-4 NB = 1789.1403 1-4 EEL = 24393.2585 VDWAALS = 52238.6683 EELEC = -485070.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 239612.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318126.8600 EKtot = 78125.4950 EPtot = -396252.3550 BOND = 1409.6953 ANGLE = 3733.8699 DIHED = 5312.5489 1-4 NB = 1819.1854 1-4 EEL = 24350.7999 VDWAALS = 52250.2279 EELEC = -485128.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 239613.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318128.2551 EKtot = 78370.5048 EPtot = -396498.7599 BOND = 1363.0816 ANGLE = 3724.0437 DIHED = 5388.3999 1-4 NB = 1800.9973 1-4 EEL = 24346.9060 VDWAALS = 52654.1229 EELEC = -485776.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 239614.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318128.1634 EKtot = 78312.8875 EPtot = -396441.0509 BOND = 1347.0617 ANGLE = 3774.6806 DIHED = 5417.4813 1-4 NB = 1765.1737 1-4 EEL = 24327.6907 VDWAALS = 52548.6340 EELEC = -485621.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 239615.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318127.6850 EKtot = 78100.8922 EPtot = -396228.5772 BOND = 1401.6884 ANGLE = 3691.4556 DIHED = 5365.6823 1-4 NB = 1778.2677 1-4 EEL = 24345.5615 VDWAALS = 52354.3662 EELEC = -485165.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 239616.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318125.9150 EKtot = 78002.4047 EPtot = -396128.3198 BOND = 1389.8631 ANGLE = 3726.8584 DIHED = 5345.8409 1-4 NB = 1787.5860 1-4 EEL = 24362.9224 VDWAALS = 52562.9712 EELEC = -485304.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 239617.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318128.4343 EKtot = 78353.4415 EPtot = -396481.8758 BOND = 1338.6668 ANGLE = 3714.9286 DIHED = 5348.0303 1-4 NB = 1776.3890 1-4 EEL = 24307.2805 VDWAALS = 52554.7570 EELEC = -485521.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 239618.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318127.6979 EKtot = 78041.5072 EPtot = -396169.2051 BOND = 1402.9063 ANGLE = 3678.5419 DIHED = 5371.4065 1-4 NB = 1778.5209 1-4 EEL = 24310.8529 VDWAALS = 52060.4496 EELEC = -484771.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 239619.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318128.2625 EKtot = 78433.8480 EPtot = -396562.1105 BOND = 1425.0566 ANGLE = 3644.0229 DIHED = 5337.7906 1-4 NB = 1805.8549 1-4 EEL = 24420.2356 VDWAALS = 52713.5982 EELEC = -485908.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 239620.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318126.5194 EKtot = 78472.1712 EPtot = -396598.6907 BOND = 1401.1461 ANGLE = 3731.5367 DIHED = 5369.0638 1-4 NB = 1773.9531 1-4 EEL = 24360.4768 VDWAALS = 52820.8444 EELEC = -486055.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 239621.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318127.3879 EKtot = 78127.1129 EPtot = -396254.5008 BOND = 1368.8087 ANGLE = 3732.8323 DIHED = 5363.5810 1-4 NB = 1800.2429 1-4 EEL = 24345.2329 VDWAALS = 52325.9469 EELEC = -485191.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 239622.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318127.3869 EKtot = 78187.9973 EPtot = -396315.3842 BOND = 1440.8948 ANGLE = 3707.5794 DIHED = 5372.2477 1-4 NB = 1812.9909 1-4 EEL = 24378.6622 VDWAALS = 52153.0833 EELEC = -485180.8425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 239623.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318126.4826 EKtot = 77840.9261 EPtot = -395967.4087 BOND = 1398.2892 ANGLE = 3731.5882 DIHED = 5389.8977 1-4 NB = 1798.7336 1-4 EEL = 24331.3989 VDWAALS = 52460.2613 EELEC = -485077.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 239624.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318126.7763 EKtot = 78044.5101 EPtot = -396171.2864 BOND = 1445.6604 ANGLE = 3732.1132 DIHED = 5384.6588 1-4 NB = 1792.1567 1-4 EEL = 24277.4812 VDWAALS = 51737.4542 EELEC = -484540.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 239625.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318127.0854 EKtot = 77893.1652 EPtot = -396020.2506 BOND = 1437.2338 ANGLE = 3733.9636 DIHED = 5380.7115 1-4 NB = 1789.5776 1-4 EEL = 24360.4713 VDWAALS = 52360.9903 EELEC = -485083.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 239626.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318128.0570 EKtot = 78420.5453 EPtot = -396548.6023 BOND = 1411.5168 ANGLE = 3747.1961 DIHED = 5393.0710 1-4 NB = 1782.3414 1-4 EEL = 24341.1698 VDWAALS = 52323.0487 EELEC = -485546.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 239627.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318126.6586 EKtot = 78169.0892 EPtot = -396295.7478 BOND = 1402.3782 ANGLE = 3730.0210 DIHED = 5359.5825 1-4 NB = 1782.2888 1-4 EEL = 24358.7068 VDWAALS = 51836.4275 EELEC = -484765.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 239628.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318127.0174 EKtot = 78089.4937 EPtot = -396216.5111 BOND = 1386.0205 ANGLE = 3775.6617 DIHED = 5379.8736 1-4 NB = 1776.8499 1-4 EEL = 24365.0661 VDWAALS = 53056.3603 EELEC = -485956.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 239629.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318127.3108 EKtot = 78281.7605 EPtot = -396409.0713 BOND = 1367.5178 ANGLE = 3697.0152 DIHED = 5317.6745 1-4 NB = 1791.7815 1-4 EEL = 24374.8614 VDWAALS = 52054.9164 EELEC = -485012.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 239630.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318128.0101 EKtot = 78118.3123 EPtot = -396246.3223 BOND = 1363.8358 ANGLE = 3770.9464 DIHED = 5333.0169 1-4 NB = 1790.4143 1-4 EEL = 24333.3656 VDWAALS = 51781.2509 EELEC = -484619.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 239631.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318129.3744 EKtot = 78105.0270 EPtot = -396234.4014 BOND = 1398.3187 ANGLE = 3754.5741 DIHED = 5370.8719 1-4 NB = 1750.7701 1-4 EEL = 24363.1689 VDWAALS = 52110.2425 EELEC = -484982.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 239632.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318129.1499 EKtot = 78030.2826 EPtot = -396159.4325 BOND = 1436.8633 ANGLE = 3732.8264 DIHED = 5326.7557 1-4 NB = 1811.6973 1-4 EEL = 24378.7497 VDWAALS = 52716.8563 EELEC = -485563.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 239633.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318128.2625 EKtot = 78334.3644 EPtot = -396462.6269 BOND = 1472.7007 ANGLE = 3673.4352 DIHED = 5393.0089 1-4 NB = 1771.0574 1-4 EEL = 24332.9028 VDWAALS = 53013.0916 EELEC = -486118.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 239634.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318129.3213 EKtot = 78511.1686 EPtot = -396640.4899 BOND = 1386.5013 ANGLE = 3762.4121 DIHED = 5349.0135 1-4 NB = 1804.2887 1-4 EEL = 24291.6754 VDWAALS = 52796.6718 EELEC = -486031.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 239635.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318128.9376 EKtot = 77835.6901 EPtot = -395964.6277 BOND = 1391.5840 ANGLE = 3775.3205 DIHED = 5387.2215 1-4 NB = 1792.6204 1-4 EEL = 24236.2540 VDWAALS = 52427.2268 EELEC = -484974.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 239636.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318128.0443 EKtot = 78254.7112 EPtot = -396382.7555 BOND = 1398.6951 ANGLE = 3786.6871 DIHED = 5369.4094 1-4 NB = 1811.3954 1-4 EEL = 24367.7714 VDWAALS = 52908.1663 EELEC = -486024.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 239637.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318129.4002 EKtot = 78200.7235 EPtot = -396330.1236 BOND = 1422.4378 ANGLE = 3769.1744 DIHED = 5380.3546 1-4 NB = 1784.2298 1-4 EEL = 24292.3577 VDWAALS = 52141.2564 EELEC = -485119.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 239638.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318127.9463 EKtot = 78385.0402 EPtot = -396512.9865 BOND = 1389.6067 ANGLE = 3759.9352 DIHED = 5358.5951 1-4 NB = 1794.2290 1-4 EEL = 24362.7906 VDWAALS = 52599.4014 EELEC = -485777.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 239639.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318128.1117 EKtot = 78212.3228 EPtot = -396340.4345 BOND = 1361.4415 ANGLE = 3752.8238 DIHED = 5312.4294 1-4 NB = 1805.7421 1-4 EEL = 24378.0856 VDWAALS = 52358.6812 EELEC = -485309.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 239640.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318127.9738 EKtot = 78235.6674 EPtot = -396363.6412 BOND = 1381.1575 ANGLE = 3739.5270 DIHED = 5363.5530 1-4 NB = 1785.5215 1-4 EEL = 24365.1987 VDWAALS = 52214.6050 EELEC = -485213.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 239641.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318128.0794 EKtot = 77996.4249 EPtot = -396124.5043 BOND = 1380.1296 ANGLE = 3789.2424 DIHED = 5338.9273 1-4 NB = 1770.7725 1-4 EEL = 24289.0954 VDWAALS = 52274.1054 EELEC = -484966.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 239642.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318126.8437 EKtot = 78342.2817 EPtot = -396469.1254 BOND = 1448.3928 ANGLE = 3749.0738 DIHED = 5364.4237 1-4 NB = 1786.9691 1-4 EEL = 24392.4454 VDWAALS = 52921.5946 EELEC = -486132.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 239643.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318126.5239 EKtot = 78122.9145 EPtot = -396249.4384 BOND = 1396.6027 ANGLE = 3801.2686 DIHED = 5369.5569 1-4 NB = 1772.9935 1-4 EEL = 24307.8794 VDWAALS = 52368.3698 EELEC = -485266.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 239644.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318127.7800 EKtot = 78233.1698 EPtot = -396360.9499 BOND = 1366.3656 ANGLE = 3660.5586 DIHED = 5365.2511 1-4 NB = 1794.6195 1-4 EEL = 24301.8585 VDWAALS = 52601.6722 EELEC = -485451.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 239645.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318128.9269 EKtot = 78284.6812 EPtot = -396413.6081 BOND = 1345.2578 ANGLE = 3740.5559 DIHED = 5354.3760 1-4 NB = 1773.9245 1-4 EEL = 24383.0580 VDWAALS = 52713.2846 EELEC = -485724.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 239646.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318129.9712 EKtot = 78383.8188 EPtot = -396513.7900 BOND = 1402.0616 ANGLE = 3680.9425 DIHED = 5364.3393 1-4 NB = 1815.8640 1-4 EEL = 24440.6765 VDWAALS = 52798.8798 EELEC = -486016.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 239647.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318128.6729 EKtot = 78405.5284 EPtot = -396534.2014 BOND = 1388.2380 ANGLE = 3684.2880 DIHED = 5352.2535 1-4 NB = 1790.8734 1-4 EEL = 24363.0173 VDWAALS = 52651.6579 EELEC = -485764.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 239648.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318126.5227 EKtot = 77980.0438 EPtot = -396106.5666 BOND = 1472.7777 ANGLE = 3723.4256 DIHED = 5377.1360 1-4 NB = 1781.5184 1-4 EEL = 24336.0513 VDWAALS = 52540.4772 EELEC = -485337.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 239649.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318128.7782 EKtot = 78170.1162 EPtot = -396298.8944 BOND = 1408.9079 ANGLE = 3761.4321 DIHED = 5415.4861 1-4 NB = 1802.4546 1-4 EEL = 24298.0948 VDWAALS = 52683.7860 EELEC = -485669.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 239650.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318127.7598 EKtot = 78147.1392 EPtot = -396274.8990 BOND = 1398.7293 ANGLE = 3686.9071 DIHED = 5357.5173 1-4 NB = 1770.5658 1-4 EEL = 24311.0271 VDWAALS = 52605.1985 EELEC = -485404.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 239651.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318127.5160 EKtot = 78308.5151 EPtot = -396436.0311 BOND = 1392.0753 ANGLE = 3765.7145 DIHED = 5379.8246 1-4 NB = 1786.5230 1-4 EEL = 24388.5690 VDWAALS = 53057.8115 EELEC = -486206.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 239652.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318128.2974 EKtot = 78155.2213 EPtot = -396283.5187 BOND = 1409.2456 ANGLE = 3773.4545 DIHED = 5413.8162 1-4 NB = 1794.8763 1-4 EEL = 24343.0963 VDWAALS = 52137.5321 EELEC = -485155.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 239653.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318128.1171 EKtot = 78358.5415 EPtot = -396486.6585 BOND = 1410.0269 ANGLE = 3684.8577 DIHED = 5449.9891 1-4 NB = 1817.1613 1-4 EEL = 24410.0555 VDWAALS = 52152.6553 EELEC = -485411.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 239654.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318128.8067 EKtot = 78090.0424 EPtot = -396218.8491 BOND = 1393.9475 ANGLE = 3684.5978 DIHED = 5382.2211 1-4 NB = 1831.5225 1-4 EEL = 24416.5889 VDWAALS = 52279.6937 EELEC = -485207.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 239655.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318128.2707 EKtot = 78062.3202 EPtot = -396190.5908 BOND = 1385.7433 ANGLE = 3721.1046 DIHED = 5344.6964 1-4 NB = 1815.1411 1-4 EEL = 24485.9878 VDWAALS = 52302.8113 EELEC = -485246.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 239656.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318128.8994 EKtot = 78263.0663 EPtot = -396391.9656 BOND = 1382.6067 ANGLE = 3678.8259 DIHED = 5377.2673 1-4 NB = 1795.5263 1-4 EEL = 24344.2353 VDWAALS = 52662.0372 EELEC = -485632.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 239657.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318129.8442 EKtot = 78212.1596 EPtot = -396342.0038 BOND = 1389.2195 ANGLE = 3705.2851 DIHED = 5351.9265 1-4 NB = 1780.0989 1-4 EEL = 24345.0909 VDWAALS = 52548.2468 EELEC = -485461.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 239658.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318128.9663 EKtot = 78181.7123 EPtot = -396310.6786 BOND = 1366.2550 ANGLE = 3739.3263 DIHED = 5390.0686 1-4 NB = 1794.3514 1-4 EEL = 24351.0715 VDWAALS = 52557.8070 EELEC = -485509.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 239659.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318128.4510 EKtot = 78095.7056 EPtot = -396224.1566 BOND = 1402.0801 ANGLE = 3716.7041 DIHED = 5322.0995 1-4 NB = 1789.3061 1-4 EEL = 24400.7844 VDWAALS = 52876.9195 EELEC = -485732.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6368E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 239660.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318126.2187 EKtot = 78124.4430 EPtot = -396250.6617 BOND = 1402.5767 ANGLE = 3747.3047 DIHED = 5349.6088 1-4 NB = 1797.0381 1-4 EEL = 24348.5617 VDWAALS = 52727.1702 EELEC = -485622.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 239661.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318127.3690 EKtot = 78167.2167 EPtot = -396294.5857 BOND = 1384.8729 ANGLE = 3724.1813 DIHED = 5399.1399 1-4 NB = 1753.6320 1-4 EEL = 24347.7972 VDWAALS = 53266.0106 EELEC = -486170.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 239662.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318128.2643 EKtot = 78442.2383 EPtot = -396570.5026 BOND = 1402.7242 ANGLE = 3698.4696 DIHED = 5398.6753 1-4 NB = 1789.7097 1-4 EEL = 24366.5098 VDWAALS = 51746.2084 EELEC = -484972.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 239663.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318129.9516 EKtot = 78402.6126 EPtot = -396532.5643 BOND = 1447.5861 ANGLE = 3712.8692 DIHED = 5389.2266 1-4 NB = 1781.0772 1-4 EEL = 24346.5957 VDWAALS = 52424.0220 EELEC = -485633.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 239664.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318129.3751 EKtot = 78193.6553 EPtot = -396323.0304 BOND = 1392.7630 ANGLE = 3680.7700 DIHED = 5360.1102 1-4 NB = 1809.1831 1-4 EEL = 24416.5543 VDWAALS = 52637.7357 EELEC = -485620.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 239665.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318127.8321 EKtot = 78352.1680 EPtot = -396480.0002 BOND = 1442.3239 ANGLE = 3747.9769 DIHED = 5360.0143 1-4 NB = 1786.4152 1-4 EEL = 24376.4835 VDWAALS = 52537.2084 EELEC = -485730.4224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 239666.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318128.0356 EKtot = 77774.3950 EPtot = -395902.4306 BOND = 1359.9965 ANGLE = 3747.0421 DIHED = 5378.1176 1-4 NB = 1785.7938 1-4 EEL = 24297.8796 VDWAALS = 52446.3449 EELEC = -484917.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 239667.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318126.8473 EKtot = 78024.1855 EPtot = -396151.0327 BOND = 1400.1929 ANGLE = 3749.0370 DIHED = 5403.4087 1-4 NB = 1783.5263 1-4 EEL = 24346.0019 VDWAALS = 52237.1135 EELEC = -485070.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 239668.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318128.8236 EKtot = 78435.0415 EPtot = -396563.8651 BOND = 1470.8297 ANGLE = 3733.3564 DIHED = 5350.1138 1-4 NB = 1761.0736 1-4 EEL = 24293.3361 VDWAALS = 52565.9154 EELEC = -485738.4901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 239669.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318128.4090 EKtot = 78485.6452 EPtot = -396614.0543 BOND = 1388.7410 ANGLE = 3671.0241 DIHED = 5399.9006 1-4 NB = 1809.6092 1-4 EEL = 24387.3489 VDWAALS = 52510.0033 EELEC = -485780.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 239670.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318127.1882 EKtot = 77934.4303 EPtot = -396061.6185 BOND = 1444.0950 ANGLE = 3656.8472 DIHED = 5399.4552 1-4 NB = 1797.7635 1-4 EEL = 24348.1145 VDWAALS = 52917.3308 EELEC = -485625.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 239671.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318127.8836 EKtot = 78064.2604 EPtot = -396192.1440 BOND = 1386.0374 ANGLE = 3752.8929 DIHED = 5393.4896 1-4 NB = 1787.0886 1-4 EEL = 24310.2583 VDWAALS = 52566.5660 EELEC = -485388.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 239672.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318129.1222 EKtot = 78206.5251 EPtot = -396335.6474 BOND = 1399.9040 ANGLE = 3741.3803 DIHED = 5394.3935 1-4 NB = 1821.2474 1-4 EEL = 24386.5970 VDWAALS = 52210.5530 EELEC = -485289.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 239673.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318127.5425 EKtot = 78007.4313 EPtot = -396134.9738 BOND = 1422.5370 ANGLE = 3756.7263 DIHED = 5348.5754 1-4 NB = 1779.3364 1-4 EEL = 24333.2022 VDWAALS = 52798.5373 EELEC = -485573.8884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 239674.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318128.9938 EKtot = 78323.5384 EPtot = -396452.5322 BOND = 1452.5405 ANGLE = 3678.5178 DIHED = 5391.6233 1-4 NB = 1770.7728 1-4 EEL = 24367.0292 VDWAALS = 53304.9486 EELEC = -486417.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 239675.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318128.6912 EKtot = 78268.4744 EPtot = -396397.1656 BOND = 1391.2313 ANGLE = 3649.3951 DIHED = 5352.1813 1-4 NB = 1809.4558 1-4 EEL = 24452.4639 VDWAALS = 52176.1921 EELEC = -485228.0850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 239676.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318128.6950 EKtot = 78095.7702 EPtot = -396224.4652 BOND = 1376.4168 ANGLE = 3699.8793 DIHED = 5377.6073 1-4 NB = 1779.9819 1-4 EEL = 24356.7765 VDWAALS = 52530.3552 EELEC = -485345.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 239677.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318128.0843 EKtot = 78340.8744 EPtot = -396468.9587 BOND = 1399.0479 ANGLE = 3767.7758 DIHED = 5402.6411 1-4 NB = 1784.4442 1-4 EEL = 24342.6088 VDWAALS = 52945.9913 EELEC = -486111.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 239678.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318128.1822 EKtot = 78050.8474 EPtot = -396179.0297 BOND = 1403.6462 ANGLE = 3662.7475 DIHED = 5420.6348 1-4 NB = 1802.4277 1-4 EEL = 24389.2037 VDWAALS = 52894.7796 EELEC = -485752.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 239679.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318129.3514 EKtot = 78205.1565 EPtot = -396334.5079 BOND = 1440.3390 ANGLE = 3646.9627 DIHED = 5388.8656 1-4 NB = 1783.4230 1-4 EEL = 24359.8011 VDWAALS = 53058.1655 EELEC = -486012.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 239680.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318128.7179 EKtot = 78337.9047 EPtot = -396466.6226 BOND = 1390.7986 ANGLE = 3635.4017 DIHED = 5424.7854 1-4 NB = 1790.5369 1-4 EEL = 24344.4058 VDWAALS = 52380.8388 EELEC = -485433.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 239681.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318130.0943 EKtot = 78305.8904 EPtot = -396435.9848 BOND = 1376.8123 ANGLE = 3746.5250 DIHED = 5387.3041 1-4 NB = 1771.4701 1-4 EEL = 24366.3994 VDWAALS = 52388.7878 EELEC = -485473.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 239682.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318129.8430 EKtot = 78024.7879 EPtot = -396154.6309 BOND = 1430.4517 ANGLE = 3662.7369 DIHED = 5378.6179 1-4 NB = 1795.5795 1-4 EEL = 24398.3094 VDWAALS = 52634.1216 EELEC = -485454.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 239683.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318127.9283 EKtot = 78033.6382 EPtot = -396161.5665 BOND = 1390.1830 ANGLE = 3745.3288 DIHED = 5380.2509 1-4 NB = 1803.9513 1-4 EEL = 24377.4325 VDWAALS = 52586.2078 EELEC = -485444.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 239684.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318125.9531 EKtot = 78029.3349 EPtot = -396155.2880 BOND = 1433.3572 ANGLE = 3733.4178 DIHED = 5343.5121 1-4 NB = 1815.4955 1-4 EEL = 24433.2410 VDWAALS = 52390.1070 EELEC = -485304.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 239685.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318128.4052 EKtot = 78048.3555 EPtot = -396176.7608 BOND = 1377.1010 ANGLE = 3723.0845 DIHED = 5394.6965 1-4 NB = 1791.6467 1-4 EEL = 24379.5305 VDWAALS = 52848.8630 EELEC = -485691.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 239686.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318128.8183 EKtot = 78282.3786 EPtot = -396411.1970 BOND = 1378.0875 ANGLE = 3723.2650 DIHED = 5370.2868 1-4 NB = 1798.4240 1-4 EEL = 24381.2370 VDWAALS = 52665.2945 EELEC = -485727.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 239687.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318127.7053 EKtot = 77967.8546 EPtot = -396095.5599 BOND = 1402.0875 ANGLE = 3705.3354 DIHED = 5424.2387 1-4 NB = 1791.5882 1-4 EEL = 24378.8275 VDWAALS = 52536.1115 EELEC = -485333.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 239688.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318128.4605 EKtot = 78061.9762 EPtot = -396190.4367 BOND = 1418.8686 ANGLE = 3655.3736 DIHED = 5412.6160 1-4 NB = 1792.4420 1-4 EEL = 24385.3088 VDWAALS = 52445.4729 EELEC = -485300.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 239689.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318127.4737 EKtot = 78268.8954 EPtot = -396396.3691 BOND = 1377.8648 ANGLE = 3640.3195 DIHED = 5359.8128 1-4 NB = 1808.2060 1-4 EEL = 24349.9483 VDWAALS = 52227.4448 EELEC = -485159.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 239690.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318129.0745 EKtot = 78267.0825 EPtot = -396396.1570 BOND = 1392.1913 ANGLE = 3623.2271 DIHED = 5373.2152 1-4 NB = 1795.9874 1-4 EEL = 24418.3725 VDWAALS = 52252.6393 EELEC = -485251.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 239691.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318128.4441 EKtot = 78154.1887 EPtot = -396282.6327 BOND = 1384.1390 ANGLE = 3687.2265 DIHED = 5371.9427 1-4 NB = 1783.1045 1-4 EEL = 24410.6270 VDWAALS = 52659.7178 EELEC = -485579.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3825E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 239692.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318127.8221 EKtot = 78158.9678 EPtot = -396286.7900 BOND = 1368.0654 ANGLE = 3686.2630 DIHED = 5373.9076 1-4 NB = 1765.2837 1-4 EEL = 24356.4527 VDWAALS = 52718.7533 EELEC = -485555.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 239693.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318127.5139 EKtot = 77954.9559 EPtot = -396082.4698 BOND = 1399.3228 ANGLE = 3697.0424 DIHED = 5383.9138 1-4 NB = 1803.4102 1-4 EEL = 24420.0227 VDWAALS = 52165.9744 EELEC = -484952.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 239694.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318128.4826 EKtot = 77986.7005 EPtot = -396115.1831 BOND = 1419.0569 ANGLE = 3750.8788 DIHED = 5357.0917 1-4 NB = 1782.0874 1-4 EEL = 24357.0828 VDWAALS = 52415.4198 EELEC = -485196.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 239695.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318127.8926 EKtot = 78024.1849 EPtot = -396152.0776 BOND = 1388.7030 ANGLE = 3670.0025 DIHED = 5372.6724 1-4 NB = 1780.5883 1-4 EEL = 24421.2049 VDWAALS = 52107.7889 EELEC = -484893.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 239696.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318125.9797 EKtot = 77769.4360 EPtot = -395895.4157 BOND = 1359.1900 ANGLE = 3746.7457 DIHED = 5338.0841 1-4 NB = 1828.4310 1-4 EEL = 24509.8863 VDWAALS = 52130.0066 EELEC = -484807.7593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 239697.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318129.1091 EKtot = 78171.6913 EPtot = -396300.8005 BOND = 1371.6722 ANGLE = 3685.8758 DIHED = 5372.0243 1-4 NB = 1821.8271 1-4 EEL = 24459.2560 VDWAALS = 53046.9517 EELEC = -486058.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 239698.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318128.1316 EKtot = 78194.3823 EPtot = -396322.5139 BOND = 1383.2970 ANGLE = 3724.5186 DIHED = 5391.9560 1-4 NB = 1814.9867 1-4 EEL = 24467.5071 VDWAALS = 52052.3296 EELEC = -485157.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 239699.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318127.9342 EKtot = 78116.8651 EPtot = -396244.7993 BOND = 1344.8070 ANGLE = 3721.8317 DIHED = 5350.3353 1-4 NB = 1802.8974 1-4 EEL = 24378.2887 VDWAALS = 52578.9744 EELEC = -485421.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 239700.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318125.9469 EKtot = 77963.5617 EPtot = -396089.5086 BOND = 1404.2961 ANGLE = 3773.8909 DIHED = 5395.6501 1-4 NB = 1778.4798 1-4 EEL = 24418.9256 VDWAALS = 52838.3774 EELEC = -485699.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 239701.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318128.3535 EKtot = 78284.0501 EPtot = -396412.4036 BOND = 1418.3483 ANGLE = 3663.0829 DIHED = 5354.2657 1-4 NB = 1815.9628 1-4 EEL = 24400.7443 VDWAALS = 52602.2248 EELEC = -485667.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 239702.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318128.3772 EKtot = 78261.0980 EPtot = -396389.4752 BOND = 1412.6802 ANGLE = 3732.6869 DIHED = 5374.5516 1-4 NB = 1820.6819 1-4 EEL = 24476.7376 VDWAALS = 52425.6701 EELEC = -485632.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 239703.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318126.7766 EKtot = 78160.7465 EPtot = -396287.5231 BOND = 1360.2590 ANGLE = 3694.4133 DIHED = 5368.9605 1-4 NB = 1784.8649 1-4 EEL = 24372.6673 VDWAALS = 52722.1959 EELEC = -485590.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 239704.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318127.1264 EKtot = 78232.5252 EPtot = -396359.6516 BOND = 1413.3928 ANGLE = 3721.4656 DIHED = 5370.8519 1-4 NB = 1791.6042 1-4 EEL = 24387.9611 VDWAALS = 52761.0019 EELEC = -485805.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 239705.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318127.5316 EKtot = 78344.3811 EPtot = -396471.9127 BOND = 1364.9383 ANGLE = 3685.6152 DIHED = 5395.2173 1-4 NB = 1790.2506 1-4 EEL = 24370.2481 VDWAALS = 52577.3768 EELEC = -485655.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 239706.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318127.8328 EKtot = 78088.5540 EPtot = -396216.3869 BOND = 1370.6742 ANGLE = 3780.9961 DIHED = 5412.2219 1-4 NB = 1806.9144 1-4 EEL = 24376.0320 VDWAALS = 52144.3613 EELEC = -485107.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 239707.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318128.3343 EKtot = 78165.8101 EPtot = -396294.1443 BOND = 1337.1045 ANGLE = 3681.1650 DIHED = 5359.6965 1-4 NB = 1808.5302 1-4 EEL = 24385.9157 VDWAALS = 52686.4728 EELEC = -485553.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 239708.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318128.0523 EKtot = 77949.0947 EPtot = -396077.1471 BOND = 1391.6390 ANGLE = 3715.3247 DIHED = 5405.4437 1-4 NB = 1770.6538 1-4 EEL = 24453.4240 VDWAALS = 51837.1364 EELEC = -484650.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 239709.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318128.6182 EKtot = 78075.0283 EPtot = -396203.6465 BOND = 1420.8794 ANGLE = 3630.7439 DIHED = 5406.3176 1-4 NB = 1795.2089 1-4 EEL = 24432.8839 VDWAALS = 52539.3086 EELEC = -485428.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 239710.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318127.6237 EKtot = 78467.1670 EPtot = -396594.7908 BOND = 1415.6801 ANGLE = 3678.5169 DIHED = 5361.3786 1-4 NB = 1792.4167 1-4 EEL = 24401.1051 VDWAALS = 52281.0654 EELEC = -485524.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 239711.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318127.2325 EKtot = 78136.6859 EPtot = -396263.9183 BOND = 1428.4911 ANGLE = 3692.5407 DIHED = 5430.9012 1-4 NB = 1807.3971 1-4 EEL = 24361.1839 VDWAALS = 52459.0235 EELEC = -485443.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 239712.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318127.6221 EKtot = 77838.5062 EPtot = -395966.1283 BOND = 1344.4027 ANGLE = 3753.5522 DIHED = 5349.0666 1-4 NB = 1810.4694 1-4 EEL = 24450.5119 VDWAALS = 52458.4652 EELEC = -485132.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 239713.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318125.7225 EKtot = 78079.5164 EPtot = -396205.2389 BOND = 1441.5145 ANGLE = 3716.9158 DIHED = 5367.5110 1-4 NB = 1788.8919 1-4 EEL = 24412.3376 VDWAALS = 52578.6065 EELEC = -485511.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 239714.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318127.0045 EKtot = 78117.1240 EPtot = -396244.1285 BOND = 1376.8150 ANGLE = 3770.0697 DIHED = 5363.1854 1-4 NB = 1812.3040 1-4 EEL = 24405.3736 VDWAALS = 52436.8468 EELEC = -485408.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 239715.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318128.6363 EKtot = 78130.0883 EPtot = -396258.7246 BOND = 1335.3241 ANGLE = 3705.1082 DIHED = 5373.7570 1-4 NB = 1812.4038 1-4 EEL = 24408.6416 VDWAALS = 52140.6734 EELEC = -485034.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 239716.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318126.5219 EKtot = 77940.0387 EPtot = -396066.5605 BOND = 1440.5420 ANGLE = 3763.6906 DIHED = 5379.3149 1-4 NB = 1827.1677 1-4 EEL = 24419.7754 VDWAALS = 52496.4135 EELEC = -485393.4646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 239717.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318127.5606 EKtot = 78037.8574 EPtot = -396165.4180 BOND = 1459.4903 ANGLE = 3729.6111 DIHED = 5358.1909 1-4 NB = 1769.3776 1-4 EEL = 24376.1539 VDWAALS = 52738.8995 EELEC = -485597.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 239718.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318128.4159 EKtot = 78254.4581 EPtot = -396382.8741 BOND = 1394.9139 ANGLE = 3705.3279 DIHED = 5426.7623 1-4 NB = 1796.1971 1-4 EEL = 24388.2100 VDWAALS = 52418.5093 EELEC = -485512.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 239719.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318127.4084 EKtot = 78222.4035 EPtot = -396349.8119 BOND = 1420.2888 ANGLE = 3703.3030 DIHED = 5411.9757 1-4 NB = 1789.9192 1-4 EEL = 24379.8146 VDWAALS = 52736.4936 EELEC = -485791.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 239720.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318128.0021 EKtot = 78266.1616 EPtot = -396394.1637 BOND = 1344.2004 ANGLE = 3734.7721 DIHED = 5409.4414 1-4 NB = 1802.4842 1-4 EEL = 24512.2920 VDWAALS = 52788.7864 EELEC = -485986.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 239721.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318128.6097 EKtot = 78026.0466 EPtot = -396154.6563 BOND = 1412.8564 ANGLE = 3697.2355 DIHED = 5389.8763 1-4 NB = 1757.7354 1-4 EEL = 24323.6139 VDWAALS = 52611.9393 EELEC = -485347.9131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 239722.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318128.0508 EKtot = 78171.3989 EPtot = -396299.4497 BOND = 1363.8393 ANGLE = 3688.4339 DIHED = 5362.9490 1-4 NB = 1800.0649 1-4 EEL = 24383.2172 VDWAALS = 52484.3367 EELEC = -485382.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 239723.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318126.6692 EKtot = 78147.8228 EPtot = -396274.4920 BOND = 1471.0187 ANGLE = 3696.7658 DIHED = 5356.4940 1-4 NB = 1804.6236 1-4 EEL = 24394.7709 VDWAALS = 52879.1821 EELEC = -485877.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 239724.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318127.7933 EKtot = 77978.9558 EPtot = -396106.7491 BOND = 1409.7443 ANGLE = 3735.5847 DIHED = 5392.6349 1-4 NB = 1780.1231 1-4 EEL = 24371.5760 VDWAALS = 51942.4215 EELEC = -484738.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 239725.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318127.3537 EKtot = 78194.9311 EPtot = -396322.2848 BOND = 1403.1573 ANGLE = 3726.5801 DIHED = 5393.5455 1-4 NB = 1808.3442 1-4 EEL = 24439.8927 VDWAALS = 52660.1582 EELEC = -485753.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 239726.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318127.5267 EKtot = 78003.3055 EPtot = -396130.8322 BOND = 1458.4496 ANGLE = 3692.6220 DIHED = 5401.5666 1-4 NB = 1816.4464 1-4 EEL = 24335.2623 VDWAALS = 52432.5969 EELEC = -485267.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 239727.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318128.5450 EKtot = 78199.8832 EPtot = -396328.4282 BOND = 1389.1447 ANGLE = 3774.4409 DIHED = 5346.5290 1-4 NB = 1802.5531 1-4 EEL = 24397.4147 VDWAALS = 52527.2639 EELEC = -485565.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 239728.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318126.2581 EKtot = 78131.7993 EPtot = -396258.0574 BOND = 1432.8249 ANGLE = 3711.6240 DIHED = 5427.1443 1-4 NB = 1787.3921 1-4 EEL = 24427.8577 VDWAALS = 52670.3810 EELEC = -485715.2813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 239729.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318125.4671 EKtot = 77784.7376 EPtot = -395910.2047 BOND = 1422.5578 ANGLE = 3753.5936 DIHED = 5367.3306 1-4 NB = 1809.4597 1-4 EEL = 24440.3327 VDWAALS = 52001.9599 EELEC = -484705.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 239730.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318127.1422 EKtot = 78174.1224 EPtot = -396301.2645 BOND = 1372.4929 ANGLE = 3732.1521 DIHED = 5341.4410 1-4 NB = 1795.6737 1-4 EEL = 24416.1098 VDWAALS = 52478.0623 EELEC = -485437.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 239731.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318126.7660 EKtot = 77719.1379 EPtot = -395845.9039 BOND = 1350.4046 ANGLE = 3657.4127 DIHED = 5354.3136 1-4 NB = 1794.8257 1-4 EEL = 24382.2697 VDWAALS = 52203.4406 EELEC = -484588.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 239732.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318127.4028 EKtot = 78085.0841 EPtot = -396212.4869 BOND = 1371.0657 ANGLE = 3700.4767 DIHED = 5368.9956 1-4 NB = 1789.4184 1-4 EEL = 24380.9085 VDWAALS = 52459.9345 EELEC = -485283.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 239733.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318127.4127 EKtot = 78184.7523 EPtot = -396312.1650 BOND = 1322.5504 ANGLE = 3752.0457 DIHED = 5361.5321 1-4 NB = 1825.4918 1-4 EEL = 24356.1088 VDWAALS = 52366.9138 EELEC = -485296.8076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 239734.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318126.9391 EKtot = 78180.0276 EPtot = -396306.9668 BOND = 1412.4058 ANGLE = 3758.0813 DIHED = 5355.1203 1-4 NB = 1769.5596 1-4 EEL = 24341.6841 VDWAALS = 52638.7789 EELEC = -485582.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5584E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 239735.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318127.0152 EKtot = 78066.7309 EPtot = -396193.7461 BOND = 1399.7293 ANGLE = 3687.4398 DIHED = 5371.5332 1-4 NB = 1787.9486 1-4 EEL = 24323.6111 VDWAALS = 51946.0055 EELEC = -484710.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 239736.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318125.7659 EKtot = 77817.1880 EPtot = -395942.9538 BOND = 1384.5151 ANGLE = 3790.5703 DIHED = 5394.5056 1-4 NB = 1772.9341 1-4 EEL = 24383.9297 VDWAALS = 52062.2270 EELEC = -484731.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 239737.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318127.5382 EKtot = 78007.4938 EPtot = -396135.0321 BOND = 1339.1413 ANGLE = 3690.2452 DIHED = 5387.4208 1-4 NB = 1818.1168 1-4 EEL = 24481.7926 VDWAALS = 52463.4543 EELEC = -485315.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 239738.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318128.4878 EKtot = 78378.1981 EPtot = -396506.6859 BOND = 1386.4122 ANGLE = 3692.3250 DIHED = 5360.1106 1-4 NB = 1760.3425 1-4 EEL = 24385.9252 VDWAALS = 52234.0556 EELEC = -485325.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 239739.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318128.0545 EKtot = 78235.4918 EPtot = -396363.5463 BOND = 1420.4901 ANGLE = 3610.6645 DIHED = 5390.2360 1-4 NB = 1792.5491 1-4 EEL = 24370.7547 VDWAALS = 52779.0274 EELEC = -485727.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 239740.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318127.9930 EKtot = 78425.1143 EPtot = -396553.1073 BOND = 1390.3570 ANGLE = 3643.3530 DIHED = 5390.6718 1-4 NB = 1784.4815 1-4 EEL = 24389.1482 VDWAALS = 52093.8331 EELEC = -485244.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 239741.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318128.4131 EKtot = 78084.7916 EPtot = -396213.2047 BOND = 1360.1338 ANGLE = 3661.2600 DIHED = 5364.3698 1-4 NB = 1801.4817 1-4 EEL = 24431.5350 VDWAALS = 52450.3652 EELEC = -485282.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 239742.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318126.8517 EKtot = 78262.6660 EPtot = -396389.5177 BOND = 1369.1532 ANGLE = 3744.1140 DIHED = 5359.0605 1-4 NB = 1768.7870 1-4 EEL = 24236.0339 VDWAALS = 52484.6169 EELEC = -485351.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 239743.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318128.3737 EKtot = 78413.2626 EPtot = -396541.6363 BOND = 1368.2758 ANGLE = 3717.7740 DIHED = 5381.0832 1-4 NB = 1801.6824 1-4 EEL = 24387.2359 VDWAALS = 52749.1329 EELEC = -485946.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 239744.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318127.1111 EKtot = 78156.2063 EPtot = -396283.3174 BOND = 1366.7469 ANGLE = 3725.7030 DIHED = 5338.2552 1-4 NB = 1815.4421 1-4 EEL = 24437.1751 VDWAALS = 52421.2194 EELEC = -485387.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 239745.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318128.9289 EKtot = 78331.2266 EPtot = -396460.1555 BOND = 1379.0363 ANGLE = 3616.9646 DIHED = 5315.0076 1-4 NB = 1801.1270 1-4 EEL = 24420.7293 VDWAALS = 52717.3100 EELEC = -485710.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 239746.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318127.8408 EKtot = 78153.9283 EPtot = -396281.7691 BOND = 1398.9659 ANGLE = 3691.7651 DIHED = 5372.5749 1-4 NB = 1782.2977 1-4 EEL = 24419.3215 VDWAALS = 52395.9512 EELEC = -485342.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 239747.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318127.2784 EKtot = 77793.8601 EPtot = -395921.1385 BOND = 1379.5380 ANGLE = 3681.0491 DIHED = 5380.8754 1-4 NB = 1784.1850 1-4 EEL = 24399.8122 VDWAALS = 52310.9586 EELEC = -484857.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 239748.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318127.8773 EKtot = 77964.6056 EPtot = -396092.4830 BOND = 1378.2134 ANGLE = 3670.8637 DIHED = 5373.3853 1-4 NB = 1751.8712 1-4 EEL = 24362.6933 VDWAALS = 52347.3222 EELEC = -484976.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 239749.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -318128.0559 EKtot = 77664.3693 EPtot = -395792.4252 BOND = 1395.9002 ANGLE = 3693.3773 DIHED = 5380.2916 1-4 NB = 1810.3339 1-4 EEL = 24398.7468 VDWAALS = 52192.0638 EELEC = -484663.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 239750.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318126.3843 EKtot = 78039.3255 EPtot = -396165.7099 BOND = 1411.6158 ANGLE = 3699.9925 DIHED = 5350.7496 1-4 NB = 1751.1306 1-4 EEL = 24344.6938 VDWAALS = 52762.1116 EELEC = -485486.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 239751.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318126.6320 EKtot = 77879.4134 EPtot = -396006.0454 BOND = 1418.9339 ANGLE = 3729.5339 DIHED = 5356.8013 1-4 NB = 1787.7302 1-4 EEL = 24357.6446 VDWAALS = 52382.9028 EELEC = -485039.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 239752.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318127.4330 EKtot = 77831.7417 EPtot = -395959.1747 BOND = 1425.4837 ANGLE = 3666.1954 DIHED = 5367.1864 1-4 NB = 1803.4859 1-4 EEL = 24367.4624 VDWAALS = 52568.8600 EELEC = -485157.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 239753.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318128.1067 EKtot = 78375.5254 EPtot = -396503.6322 BOND = 1317.6590 ANGLE = 3690.0622 DIHED = 5373.5753 1-4 NB = 1823.0640 1-4 EEL = 24434.0793 VDWAALS = 52392.1075 EELEC = -485534.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 239754.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318127.6952 EKtot = 78090.6718 EPtot = -396218.3669 BOND = 1357.1904 ANGLE = 3795.6195 DIHED = 5387.5755 1-4 NB = 1808.5409 1-4 EEL = 24467.2853 VDWAALS = 52509.9965 EELEC = -485544.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 239755.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318127.9893 EKtot = 78091.2166 EPtot = -396219.2059 BOND = 1401.9761 ANGLE = 3755.6306 DIHED = 5387.5756 1-4 NB = 1809.4855 1-4 EEL = 24340.6528 VDWAALS = 51827.4925 EELEC = -484742.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 239756.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318126.7803 EKtot = 78007.0678 EPtot = -396133.8481 BOND = 1380.1233 ANGLE = 3767.9403 DIHED = 5342.3655 1-4 NB = 1812.2288 1-4 EEL = 24418.6701 VDWAALS = 52307.5798 EELEC = -485162.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 239757.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318129.5769 EKtot = 78189.3417 EPtot = -396318.9186 BOND = 1407.6965 ANGLE = 3689.7923 DIHED = 5349.8228 1-4 NB = 1785.2026 1-4 EEL = 24412.5192 VDWAALS = 53084.3697 EELEC = -486048.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 239758.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318128.2241 EKtot = 78082.2509 EPtot = -396210.4750 BOND = 1394.8707 ANGLE = 3799.7400 DIHED = 5370.1419 1-4 NB = 1785.1546 1-4 EEL = 24395.0662 VDWAALS = 52449.9188 EELEC = -485405.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 239759.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318129.6974 EKtot = 78483.6287 EPtot = -396613.3261 BOND = 1390.5448 ANGLE = 3694.1261 DIHED = 5362.7999 1-4 NB = 1773.0352 1-4 EEL = 24291.5832 VDWAALS = 52798.8605 EELEC = -485924.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 239760.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318127.3765 EKtot = 78203.4696 EPtot = -396330.8462 BOND = 1439.0557 ANGLE = 3774.7958 DIHED = 5361.3004 1-4 NB = 1779.6630 1-4 EEL = 24315.8442 VDWAALS = 52433.0004 EELEC = -485434.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 239761.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318127.8523 EKtot = 78347.5311 EPtot = -396475.3834 BOND = 1363.1190 ANGLE = 3749.0484 DIHED = 5351.8284 1-4 NB = 1804.7884 1-4 EEL = 24405.3368 VDWAALS = 52355.7533 EELEC = -485505.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 239762.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318128.9563 EKtot = 78028.7188 EPtot = -396157.6751 BOND = 1419.2879 ANGLE = 3712.7066 DIHED = 5354.0395 1-4 NB = 1766.1063 1-4 EEL = 24356.3034 VDWAALS = 52313.4705 EELEC = -485079.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 239763.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318127.8832 EKtot = 78170.4896 EPtot = -396298.3728 BOND = 1422.8536 ANGLE = 3752.2589 DIHED = 5369.9693 1-4 NB = 1778.1978 1-4 EEL = 24343.8847 VDWAALS = 52415.8933 EELEC = -485381.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 239764.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318127.3395 EKtot = 78009.6789 EPtot = -396137.0184 BOND = 1429.6694 ANGLE = 3697.1949 DIHED = 5414.8612 1-4 NB = 1803.1166 1-4 EEL = 24377.5458 VDWAALS = 52090.9238 EELEC = -484950.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 239765.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318127.3207 EKtot = 77947.4394 EPtot = -396074.7601 BOND = 1444.9975 ANGLE = 3702.3556 DIHED = 5393.5142 1-4 NB = 1792.8579 1-4 EEL = 24282.8858 VDWAALS = 52765.8750 EELEC = -485457.2462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 239766.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318126.5369 EKtot = 78147.7297 EPtot = -396274.2666 BOND = 1423.5855 ANGLE = 3754.1082 DIHED = 5366.0634 1-4 NB = 1781.7188 1-4 EEL = 24321.9491 VDWAALS = 52378.7663 EELEC = -485300.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 239767.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318127.1001 EKtot = 78214.2744 EPtot = -396341.3745 BOND = 1395.7287 ANGLE = 3696.5981 DIHED = 5363.7647 1-4 NB = 1826.7316 1-4 EEL = 24441.1902 VDWAALS = 52387.0742 EELEC = -485452.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 239768.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318127.2045 EKtot = 78017.7960 EPtot = -396145.0005 BOND = 1344.9296 ANGLE = 3734.9536 DIHED = 5356.2673 1-4 NB = 1795.9270 1-4 EEL = 24384.0767 VDWAALS = 52352.9071 EELEC = -485114.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 239769.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318127.7170 EKtot = 78000.7463 EPtot = -396128.4632 BOND = 1440.8173 ANGLE = 3677.5667 DIHED = 5390.8157 1-4 NB = 1797.5129 1-4 EEL = 24396.4430 VDWAALS = 52461.2642 EELEC = -485292.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 239770.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318127.7779 EKtot = 78039.3435 EPtot = -396167.1214 BOND = 1386.9096 ANGLE = 3748.7899 DIHED = 5403.3702 1-4 NB = 1764.1847 1-4 EEL = 24300.1541 VDWAALS = 51967.9366 EELEC = -484738.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 239771.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318128.0654 EKtot = 78343.5512 EPtot = -396471.6166 BOND = 1365.3916 ANGLE = 3709.9382 DIHED = 5416.6382 1-4 NB = 1792.8615 1-4 EEL = 24424.8329 VDWAALS = 53018.0680 EELEC = -486199.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 239772.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318127.4501 EKtot = 78042.3192 EPtot = -396169.7693 BOND = 1396.6774 ANGLE = 3730.0810 DIHED = 5383.1778 1-4 NB = 1747.0244 1-4 EEL = 24385.9089 VDWAALS = 52205.4319 EELEC = -485018.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 239773.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318129.2978 EKtot = 78289.8246 EPtot = -396419.1224 BOND = 1286.4828 ANGLE = 3694.0940 DIHED = 5372.1624 1-4 NB = 1806.1506 1-4 EEL = 24490.0162 VDWAALS = 52769.1489 EELEC = -485837.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 239774.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318128.1915 EKtot = 78131.9487 EPtot = -396260.1401 BOND = 1389.2291 ANGLE = 3741.2839 DIHED = 5430.4252 1-4 NB = 1785.5536 1-4 EEL = 24330.6942 VDWAALS = 53063.9669 EELEC = -486001.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 239775.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318127.0632 EKtot = 78054.8618 EPtot = -396181.9250 BOND = 1377.9949 ANGLE = 3712.7807 DIHED = 5402.4280 1-4 NB = 1806.5609 1-4 EEL = 24384.2725 VDWAALS = 52312.9570 EELEC = -485178.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 239776.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318127.8342 EKtot = 78283.6085 EPtot = -396411.4427 BOND = 1390.1493 ANGLE = 3755.9416 DIHED = 5416.9380 1-4 NB = 1799.7380 1-4 EEL = 24407.4245 VDWAALS = 52299.7428 EELEC = -485481.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 239777.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318127.4854 EKtot = 78066.5342 EPtot = -396194.0196 BOND = 1431.8266 ANGLE = 3644.0377 DIHED = 5395.5569 1-4 NB = 1801.2156 1-4 EEL = 24437.8232 VDWAALS = 52051.4169 EELEC = -484955.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 239778.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318128.2049 EKtot = 78059.6718 EPtot = -396187.8767 BOND = 1402.5012 ANGLE = 3776.7643 DIHED = 5408.0057 1-4 NB = 1791.4967 1-4 EEL = 24386.2477 VDWAALS = 52874.1316 EELEC = -485827.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 239779.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318128.0042 EKtot = 77958.6712 EPtot = -396086.6754 BOND = 1434.3017 ANGLE = 3701.9204 DIHED = 5366.1352 1-4 NB = 1833.2199 1-4 EEL = 24340.9069 VDWAALS = 52827.0437 EELEC = -485590.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 239780.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318127.2003 EKtot = 77928.5985 EPtot = -396055.7989 BOND = 1435.2575 ANGLE = 3703.7149 DIHED = 5407.7979 1-4 NB = 1780.8789 1-4 EEL = 24296.3090 VDWAALS = 52525.7765 EELEC = -485205.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 239781.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318127.6784 EKtot = 78117.3377 EPtot = -396245.0161 BOND = 1421.6671 ANGLE = 3759.5407 DIHED = 5396.7535 1-4 NB = 1789.3842 1-4 EEL = 24369.6322 VDWAALS = 52408.7859 EELEC = -485390.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 239782.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318129.1627 EKtot = 77890.8803 EPtot = -396020.0430 BOND = 1414.6274 ANGLE = 3708.1411 DIHED = 5401.7235 1-4 NB = 1812.7954 1-4 EEL = 24425.2088 VDWAALS = 52622.7163 EELEC = -485405.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 239783.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318127.3929 EKtot = 77899.8734 EPtot = -396027.2663 BOND = 1383.8627 ANGLE = 3797.4631 DIHED = 5372.8906 1-4 NB = 1793.3044 1-4 EEL = 24360.0649 VDWAALS = 52252.9178 EELEC = -484987.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7587E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 239784.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318128.0592 EKtot = 78325.9916 EPtot = -396454.0508 BOND = 1425.8098 ANGLE = 3779.9430 DIHED = 5373.2955 1-4 NB = 1786.0443 1-4 EEL = 24399.4379 VDWAALS = 52744.9969 EELEC = -485963.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 239785.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318129.1037 EKtot = 77897.7234 EPtot = -396026.8271 BOND = 1370.2095 ANGLE = 3745.9805 DIHED = 5346.9019 1-4 NB = 1797.4078 1-4 EEL = 24357.3204 VDWAALS = 51715.2881 EELEC = -484359.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 239786.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318128.0030 EKtot = 78263.6699 EPtot = -396391.6729 BOND = 1381.2893 ANGLE = 3688.9205 DIHED = 5395.8277 1-4 NB = 1801.3365 1-4 EEL = 24404.9917 VDWAALS = 52627.0847 EELEC = -485691.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 239787.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318126.6348 EKtot = 78071.7049 EPtot = -396198.3398 BOND = 1478.1094 ANGLE = 3728.4463 DIHED = 5334.6236 1-4 NB = 1799.7155 1-4 EEL = 24344.2818 VDWAALS = 52333.4222 EELEC = -485216.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 239788.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318128.6584 EKtot = 78390.9490 EPtot = -396519.6075 BOND = 1364.8673 ANGLE = 3755.4082 DIHED = 5382.7061 1-4 NB = 1777.3535 1-4 EEL = 24316.4586 VDWAALS = 52657.8956 EELEC = -485774.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 239789.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318128.4977 EKtot = 78148.8972 EPtot = -396277.3949 BOND = 1423.2464 ANGLE = 3714.4516 DIHED = 5374.2717 1-4 NB = 1800.2552 1-4 EEL = 24384.1821 VDWAALS = 52935.3204 EELEC = -485909.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 239790.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318129.2259 EKtot = 78108.2126 EPtot = -396237.4384 BOND = 1375.9522 ANGLE = 3759.3564 DIHED = 5388.7124 1-4 NB = 1779.2785 1-4 EEL = 24367.3291 VDWAALS = 52911.5508 EELEC = -485819.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 239791.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318128.7136 EKtot = 78272.1459 EPtot = -396400.8596 BOND = 1411.4055 ANGLE = 3756.3673 DIHED = 5344.8927 1-4 NB = 1779.2481 1-4 EEL = 24356.3415 VDWAALS = 52429.5091 EELEC = -485478.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 239792.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318127.1981 EKtot = 78269.7590 EPtot = -396396.9571 BOND = 1434.8956 ANGLE = 3713.4087 DIHED = 5377.4854 1-4 NB = 1793.8954 1-4 EEL = 24433.4839 VDWAALS = 52238.6528 EELEC = -485388.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 239793.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318127.7284 EKtot = 78270.3094 EPtot = -396398.0379 BOND = 1396.6651 ANGLE = 3708.2840 DIHED = 5382.9296 1-4 NB = 1814.1033 1-4 EEL = 24375.9575 VDWAALS = 52614.0959 EELEC = -485690.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 239794.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318127.9617 EKtot = 78110.0021 EPtot = -396237.9638 BOND = 1410.4588 ANGLE = 3751.2053 DIHED = 5373.1526 1-4 NB = 1804.0470 1-4 EEL = 24401.4006 VDWAALS = 52475.2883 EELEC = -485453.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 239795.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318128.5918 EKtot = 78162.7579 EPtot = -396291.3497 BOND = 1415.2154 ANGLE = 3730.5688 DIHED = 5401.3724 1-4 NB = 1799.0381 1-4 EEL = 24345.4906 VDWAALS = 52375.2010 EELEC = -485358.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 239796.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318130.6083 EKtot = 78267.4821 EPtot = -396398.0904 BOND = 1371.4131 ANGLE = 3670.7346 DIHED = 5374.5051 1-4 NB = 1817.1797 1-4 EEL = 24336.6787 VDWAALS = 52439.2232 EELEC = -485407.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 239797.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318128.7470 EKtot = 78521.8307 EPtot = -396650.5778 BOND = 1398.3707 ANGLE = 3678.0807 DIHED = 5421.4251 1-4 NB = 1792.0808 1-4 EEL = 24340.3288 VDWAALS = 52625.6948 EELEC = -485906.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 239798.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318126.1328 EKtot = 78152.3724 EPtot = -396278.5052 BOND = 1366.2819 ANGLE = 3729.4553 DIHED = 5352.9928 1-4 NB = 1793.6578 1-4 EEL = 24399.1118 VDWAALS = 51893.1233 EELEC = -484813.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 239799.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318127.8592 EKtot = 78171.7216 EPtot = -396299.5808 BOND = 1351.2877 ANGLE = 3670.5711 DIHED = 5394.6970 1-4 NB = 1852.2800 1-4 EEL = 24492.7733 VDWAALS = 52647.3441 EELEC = -485708.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 239800.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318128.1675 EKtot = 78036.5020 EPtot = -396164.6694 BOND = 1362.1637 ANGLE = 3743.1470 DIHED = 5351.2643 1-4 NB = 1773.8187 1-4 EEL = 24323.9180 VDWAALS = 52198.9904 EELEC = -484917.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 239800.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318128.1151 EKtot = 78124.7758 EPtot = -396252.8910 BOND = 1393.3712 ANGLE = 3709.2150 DIHED = 5378.0749 1-4 NB = 1791.0454 1-4 EEL = 24386.6541 VDWAALS = 52447.1825 EELEC = -485358.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7592E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 239800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 0.9769 EKtot = 178.4851 EPtot = 178.8253 BOND = 31.5187 ANGLE = 46.0442 DIHED = 25.5037 1-4 NB = 17.9231 1-4 EEL = 44.3960 VDWAALS = 310.3786 EELEC = 393.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1102 Ewald error estimate: 0.4545E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9196.07 31.06 | Nonbond 19697.26 66.53 | Bond 3.66 0.01 | Angle 29.22 0.10 | Dihedral 114.87 0.39 | Shake 150.45 0.51 | RunMD 415.85 1.40 | Other 1.33 0.00 | ------------------------------ | Total 29608.72 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 894.47 3.02 | Build List 918.08 3.10 | --------------------------------- | Total 1812.55 6.12 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11370.65 38.40 | Exclude Masked 234.22 0.79 | Other 1231.42 4.16 | --------------------------------- | Total 12836.28 43.35 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 359.50 1.21 | Grid Charges 296.40 1.00 | Scalar Sum 1309.41 4.42 | Gradient Sum 459.53 1.55 | FFT 2566.09 8.67 | --------------------------------- | Total 4990.94 16.86 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.28 0.16 | Image Reassign 10.62 0.04 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.97 0.19 | Master Setup CPU time: 0.99 seconds | Master NonSetup CPU time: 31087.37 seconds | Master Total CPU time: 31088.36 seconds 8.64 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31170 seconds | Master Total wall time: 31171 seconds 8.66 hours