------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/10/2008 at 11:14:14 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod153.out | INPCRD: 123_1SVT_chainA_apo_prod152.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod153.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod153.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 =150800.000 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 3924115 | Nonbonded Pairs Initial Allocation: 628862 | Running AMBER/MPI version on 160 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) = 150801.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318206.5882 EKtot = 78221.1842 EPtot = -396427.7725 BOND = 1376.1003 ANGLE = 3765.1143 DIHED = 5396.2539 1-4 NB = 1789.4109 1-4 EEL = 24341.5632 VDWAALS = 52630.7464 EELEC = -485726.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 150802.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318206.4047 EKtot = 78472.3174 EPtot = -396678.7220 BOND = 1391.7454 ANGLE = 3774.0402 DIHED = 5409.3423 1-4 NB = 1773.8241 1-4 EEL = 24268.9274 VDWAALS = 52974.7344 EELEC = -486271.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 150803.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318206.3309 EKtot = 78193.9257 EPtot = -396400.2566 BOND = 1401.2403 ANGLE = 3760.6449 DIHED = 5383.7232 1-4 NB = 1785.6491 1-4 EEL = 24332.4981 VDWAALS = 52374.2665 EELEC = -485438.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 150804.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318206.6734 EKtot = 77944.4384 EPtot = -396151.1117 BOND = 1418.0540 ANGLE = 3701.2705 DIHED = 5409.0309 1-4 NB = 1791.6576 1-4 EEL = 24311.5251 VDWAALS = 52081.9642 EELEC = -484864.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 150805.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318206.8409 EKtot = 77966.2167 EPtot = -396173.0576 BOND = 1402.0859 ANGLE = 3626.6524 DIHED = 5391.6203 1-4 NB = 1815.6201 1-4 EEL = 24381.8886 VDWAALS = 51851.0695 EELEC = -484641.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 150806.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318206.2771 EKtot = 77772.2714 EPtot = -395978.5485 BOND = 1398.4775 ANGLE = 3715.2126 DIHED = 5359.4802 1-4 NB = 1775.6574 1-4 EEL = 24331.4592 VDWAALS = 52464.8196 EELEC = -485023.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 150807.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318206.8491 EKtot = 77945.6316 EPtot = -396152.4806 BOND = 1396.5726 ANGLE = 3710.0962 DIHED = 5403.5389 1-4 NB = 1774.4566 1-4 EEL = 24350.4822 VDWAALS = 52038.0081 EELEC = -484825.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 150808.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318207.5603 EKtot = 78080.6488 EPtot = -396288.2091 BOND = 1420.0553 ANGLE = 3629.8499 DIHED = 5375.9364 1-4 NB = 1795.5690 1-4 EEL = 24312.7290 VDWAALS = 52405.6141 EELEC = -485227.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 150809.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318204.8158 EKtot = 78349.5144 EPtot = -396554.3303 BOND = 1429.1638 ANGLE = 3720.8021 DIHED = 5384.2644 1-4 NB = 1793.4054 1-4 EEL = 24348.4945 VDWAALS = 52873.1752 EELEC = -486103.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 150810.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318206.7747 EKtot = 78316.5416 EPtot = -396523.3163 BOND = 1354.2955 ANGLE = 3728.5663 DIHED = 5339.9457 1-4 NB = 1805.3326 1-4 EEL = 24346.3106 VDWAALS = 52212.6316 EELEC = -485310.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 150811.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318206.2493 EKtot = 77984.6289 EPtot = -396190.8782 BOND = 1410.2914 ANGLE = 3632.3056 DIHED = 5366.2329 1-4 NB = 1759.9927 1-4 EEL = 24343.7373 VDWAALS = 52214.1639 EELEC = -484917.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 150812.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318207.1256 EKtot = 78060.7233 EPtot = -396267.8490 BOND = 1339.7675 ANGLE = 3713.3750 DIHED = 5378.8075 1-4 NB = 1738.5238 1-4 EEL = 24289.4394 VDWAALS = 52358.9931 EELEC = -485086.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 150813.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318207.3077 EKtot = 77978.5045 EPtot = -396185.8123 BOND = 1372.4329 ANGLE = 3627.1439 DIHED = 5387.9004 1-4 NB = 1805.5900 1-4 EEL = 24396.5217 VDWAALS = 52426.0372 EELEC = -485201.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 150814.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318207.6970 EKtot = 78052.7659 EPtot = -396260.4629 BOND = 1372.1759 ANGLE = 3676.5659 DIHED = 5322.8671 1-4 NB = 1769.7467 1-4 EEL = 24307.1469 VDWAALS = 51936.6830 EELEC = -484645.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 150815.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318207.9254 EKtot = 78445.5411 EPtot = -396653.4665 BOND = 1407.6299 ANGLE = 3748.7439 DIHED = 5365.1515 1-4 NB = 1787.7604 1-4 EEL = 24407.1516 VDWAALS = 51826.1302 EELEC = -485196.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 150816.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318207.7332 EKtot = 78253.8085 EPtot = -396461.5418 BOND = 1392.0456 ANGLE = 3641.7773 DIHED = 5389.3249 1-4 NB = 1797.1043 1-4 EEL = 24371.5747 VDWAALS = 52811.9062 EELEC = -485865.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 150817.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318206.8746 EKtot = 78175.5426 EPtot = -396382.4172 BOND = 1346.9306 ANGLE = 3688.5128 DIHED = 5365.6397 1-4 NB = 1830.4152 1-4 EEL = 24477.8641 VDWAALS = 52678.0900 EELEC = -485769.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 150818.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318206.2424 EKtot = 77993.5123 EPtot = -396199.7547 BOND = 1430.5967 ANGLE = 3722.6615 DIHED = 5385.7172 1-4 NB = 1811.6276 1-4 EEL = 24403.7704 VDWAALS = 52793.4573 EELEC = -485747.5854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 150819.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318208.0358 EKtot = 78316.0271 EPtot = -396524.0629 BOND = 1394.6267 ANGLE = 3723.1740 DIHED = 5381.4384 1-4 NB = 1797.7995 1-4 EEL = 24295.7229 VDWAALS = 52648.0915 EELEC = -485764.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 150820.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318206.8233 EKtot = 78024.4498 EPtot = -396231.2731 BOND = 1399.0718 ANGLE = 3664.9651 DIHED = 5386.2899 1-4 NB = 1795.5036 1-4 EEL = 24338.5037 VDWAALS = 52014.8237 EELEC = -484830.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 150821.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318207.1582 EKtot = 78006.9426 EPtot = -396214.1007 BOND = 1397.8673 ANGLE = 3654.0547 DIHED = 5373.8538 1-4 NB = 1777.5926 1-4 EEL = 24355.4250 VDWAALS = 52573.3122 EELEC = -485346.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 150822.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318208.0223 EKtot = 78288.4985 EPtot = -396496.5208 BOND = 1382.6293 ANGLE = 3740.2931 DIHED = 5354.3069 1-4 NB = 1801.4360 1-4 EEL = 24409.5855 VDWAALS = 53176.6546 EELEC = -486361.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 150823.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318206.2619 EKtot = 77874.7458 EPtot = -396081.0077 BOND = 1437.0534 ANGLE = 3723.6656 DIHED = 5360.2198 1-4 NB = 1787.8772 1-4 EEL = 24308.0386 VDWAALS = 52872.7155 EELEC = -485570.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 150824.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318207.6537 EKtot = 78100.6593 EPtot = -396308.3130 BOND = 1360.1537 ANGLE = 3686.3442 DIHED = 5398.9113 1-4 NB = 1774.8956 1-4 EEL = 24329.6721 VDWAALS = 53062.8114 EELEC = -485921.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 150825.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318206.3933 EKtot = 78339.3298 EPtot = -396545.7231 BOND = 1401.3255 ANGLE = 3687.0111 DIHED = 5388.7403 1-4 NB = 1769.3196 1-4 EEL = 24346.2876 VDWAALS = 52831.4288 EELEC = -485969.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 150826.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318207.7122 EKtot = 77725.9776 EPtot = -395933.6898 BOND = 1417.0417 ANGLE = 3676.4409 DIHED = 5393.3898 1-4 NB = 1779.7716 1-4 EEL = 24420.1349 VDWAALS = 52492.5784 EELEC = -485113.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 150827.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318206.7670 EKtot = 77832.5798 EPtot = -396039.3467 BOND = 1367.4229 ANGLE = 3747.4428 DIHED = 5406.7772 1-4 NB = 1811.4480 1-4 EEL = 24358.3160 VDWAALS = 52047.0253 EELEC = -484777.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 150828.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318207.1571 EKtot = 77959.8823 EPtot = -396167.0394 BOND = 1325.9993 ANGLE = 3632.3135 DIHED = 5407.8525 1-4 NB = 1807.9253 1-4 EEL = 24491.3323 VDWAALS = 52718.5645 EELEC = -485551.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 150829.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318207.8859 EKtot = 78260.7847 EPtot = -396468.6706 BOND = 1347.8755 ANGLE = 3586.2243 DIHED = 5383.8880 1-4 NB = 1809.4532 1-4 EEL = 24428.3284 VDWAALS = 52288.4660 EELEC = -485312.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 150830.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318207.0346 EKtot = 78057.1640 EPtot = -396264.1985 BOND = 1319.4764 ANGLE = 3699.4072 DIHED = 5401.2358 1-4 NB = 1788.7753 1-4 EEL = 24388.7068 VDWAALS = 52823.8922 EELEC = -485685.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 150831.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -318204.0462 EKtot = 77631.9767 EPtot = -395836.0229 BOND = 1372.9349 ANGLE = 3695.7663 DIHED = 5394.5247 1-4 NB = 1790.7843 1-4 EEL = 24399.6058 VDWAALS = 52323.9017 EELEC = -484813.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 150832.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318206.3427 EKtot = 77946.5483 EPtot = -396152.8910 BOND = 1345.7807 ANGLE = 3626.5363 DIHED = 5376.8691 1-4 NB = 1773.7838 1-4 EEL = 24388.0218 VDWAALS = 52412.3842 EELEC = -485076.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 150833.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318208.4509 EKtot = 78240.7424 EPtot = -396449.1932 BOND = 1355.9435 ANGLE = 3596.9899 DIHED = 5374.6864 1-4 NB = 1806.9855 1-4 EEL = 24425.7425 VDWAALS = 52573.4367 EELEC = -485582.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 150834.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318206.0275 EKtot = 77783.5083 EPtot = -395989.5358 BOND = 1359.9168 ANGLE = 3702.2177 DIHED = 5369.0828 1-4 NB = 1761.1430 1-4 EEL = 24326.2762 VDWAALS = 52105.5088 EELEC = -484613.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 150835.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318206.6062 EKtot = 78075.5296 EPtot = -396282.1358 BOND = 1356.1260 ANGLE = 3659.7555 DIHED = 5419.0933 1-4 NB = 1790.0895 1-4 EEL = 24338.9264 VDWAALS = 52000.2925 EELEC = -484846.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 150836.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318205.6021 EKtot = 78283.1447 EPtot = -396488.7468 BOND = 1377.3488 ANGLE = 3587.9583 DIHED = 5373.6192 1-4 NB = 1786.5764 1-4 EEL = 24428.1473 VDWAALS = 52847.1744 EELEC = -485889.5712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 150837.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318205.7172 EKtot = 77847.0350 EPtot = -396052.7522 BOND = 1410.9533 ANGLE = 3650.3935 DIHED = 5401.7676 1-4 NB = 1789.9264 1-4 EEL = 24352.1368 VDWAALS = 52758.8104 EELEC = -485416.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 150838.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318206.0209 EKtot = 78057.7405 EPtot = -396263.7614 BOND = 1411.7861 ANGLE = 3667.6581 DIHED = 5402.0356 1-4 NB = 1785.1439 1-4 EEL = 24413.5605 VDWAALS = 52062.1080 EELEC = -485006.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 150839.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318206.9260 EKtot = 77798.1700 EPtot = -396005.0959 BOND = 1407.3369 ANGLE = 3638.5204 DIHED = 5414.8637 1-4 NB = 1771.8968 1-4 EEL = 24342.4163 VDWAALS = 52368.3077 EELEC = -484948.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 150840.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318206.8117 EKtot = 78241.7478 EPtot = -396448.5595 BOND = 1407.9802 ANGLE = 3696.1750 DIHED = 5358.7916 1-4 NB = 1792.6843 1-4 EEL = 24343.8837 VDWAALS = 52974.4969 EELEC = -486022.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 150841.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318207.0735 EKtot = 78251.9459 EPtot = -396459.0194 BOND = 1349.6427 ANGLE = 3671.5711 DIHED = 5366.9709 1-4 NB = 1808.2064 1-4 EEL = 24436.3112 VDWAALS = 52626.1719 EELEC = -485717.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 150842.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318206.3208 EKtot = 77994.8048 EPtot = -396201.1257 BOND = 1437.2731 ANGLE = 3721.4205 DIHED = 5387.4185 1-4 NB = 1759.2876 1-4 EEL = 24326.5311 VDWAALS = 52569.6359 EELEC = -485402.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 150843.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318206.2936 EKtot = 78084.7289 EPtot = -396291.0225 BOND = 1389.0370 ANGLE = 3711.0001 DIHED = 5382.2098 1-4 NB = 1764.0379 1-4 EEL = 24400.5289 VDWAALS = 52646.4463 EELEC = -485584.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 150844.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318208.3852 EKtot = 78229.9604 EPtot = -396438.3456 BOND = 1378.7485 ANGLE = 3697.7536 DIHED = 5385.1296 1-4 NB = 1787.4385 1-4 EEL = 24353.5182 VDWAALS = 52788.9166 EELEC = -485829.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 150845.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318205.6729 EKtot = 78147.7406 EPtot = -396353.4135 BOND = 1380.2291 ANGLE = 3706.5332 DIHED = 5390.0813 1-4 NB = 1778.6904 1-4 EEL = 24369.7643 VDWAALS = 52288.8454 EELEC = -485267.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 150846.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318208.5660 EKtot = 78202.3442 EPtot = -396410.9102 BOND = 1359.0970 ANGLE = 3684.7072 DIHED = 5368.5510 1-4 NB = 1785.6850 1-4 EEL = 24327.7997 VDWAALS = 52471.0687 EELEC = -485407.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 150847.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318207.8942 EKtot = 78227.2277 EPtot = -396435.1219 BOND = 1403.3758 ANGLE = 3700.3283 DIHED = 5361.8748 1-4 NB = 1769.6728 1-4 EEL = 24387.4653 VDWAALS = 52291.4762 EELEC = -485349.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 150848.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318205.1885 EKtot = 77959.7114 EPtot = -396164.9000 BOND = 1372.9835 ANGLE = 3618.2551 DIHED = 5392.7996 1-4 NB = 1816.6471 1-4 EEL = 24430.2010 VDWAALS = 52474.2084 EELEC = -485269.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 150849.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318206.9487 EKtot = 78014.9223 EPtot = -396221.8710 BOND = 1383.5100 ANGLE = 3643.4122 DIHED = 5409.6870 1-4 NB = 1793.2678 1-4 EEL = 24357.4920 VDWAALS = 52478.0119 EELEC = -485287.2519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 150850.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318206.6946 EKtot = 78001.2328 EPtot = -396207.9274 BOND = 1405.2222 ANGLE = 3709.8591 DIHED = 5365.2571 1-4 NB = 1735.6765 1-4 EEL = 24326.9371 VDWAALS = 52675.6557 EELEC = -485426.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 150851.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318207.3019 EKtot = 78142.5461 EPtot = -396349.8480 BOND = 1436.0928 ANGLE = 3753.5256 DIHED = 5331.8497 1-4 NB = 1763.0281 1-4 EEL = 24387.1710 VDWAALS = 52014.4758 EELEC = -485035.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 150852.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318208.2209 EKtot = 78027.1490 EPtot = -396235.3699 BOND = 1373.7560 ANGLE = 3712.5634 DIHED = 5351.3995 1-4 NB = 1791.9428 1-4 EEL = 24438.9817 VDWAALS = 52114.4967 EELEC = -485018.5100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 150853.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318207.5995 EKtot = 78057.9448 EPtot = -396265.5444 BOND = 1437.4088 ANGLE = 3670.4412 DIHED = 5363.1238 1-4 NB = 1784.9548 1-4 EEL = 24327.6542 VDWAALS = 52419.7072 EELEC = -485268.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 150854.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318207.3305 EKtot = 78291.6094 EPtot = -396498.9399 BOND = 1363.9681 ANGLE = 3692.6008 DIHED = 5424.0925 1-4 NB = 1749.2965 1-4 EEL = 24291.5616 VDWAALS = 52244.2194 EELEC = -485264.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 150855.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318204.9036 EKtot = 77850.8923 EPtot = -396055.7959 BOND = 1397.2902 ANGLE = 3721.4190 DIHED = 5390.2309 1-4 NB = 1770.8861 1-4 EEL = 24393.8101 VDWAALS = 52554.4551 EELEC = -485283.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 150856.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318207.3881 EKtot = 78507.0225 EPtot = -396714.4106 BOND = 1359.7096 ANGLE = 3673.9563 DIHED = 5365.6317 1-4 NB = 1789.2664 1-4 EEL = 24408.5276 VDWAALS = 52482.6657 EELEC = -485794.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 150857.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318204.5313 EKtot = 77765.0029 EPtot = -395969.5342 BOND = 1362.8000 ANGLE = 3865.8560 DIHED = 5388.9055 1-4 NB = 1773.2636 1-4 EEL = 24295.6317 VDWAALS = 52438.9414 EELEC = -485094.9325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 150858.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318207.3694 EKtot = 78220.1895 EPtot = -396427.5589 BOND = 1384.0767 ANGLE = 3676.3919 DIHED = 5369.2796 1-4 NB = 1759.0594 1-4 EEL = 24363.0418 VDWAALS = 52522.7136 EELEC = -485502.1219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 150859.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318205.5843 EKtot = 78106.5713 EPtot = -396312.1556 BOND = 1358.1685 ANGLE = 3758.9042 DIHED = 5351.5393 1-4 NB = 1801.2426 1-4 EEL = 24367.2844 VDWAALS = 52650.9970 EELEC = -485600.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 150860.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318207.1534 EKtot = 78220.9123 EPtot = -396428.0656 BOND = 1365.2677 ANGLE = 3667.2452 DIHED = 5400.5616 1-4 NB = 1780.0397 1-4 EEL = 24389.6723 VDWAALS = 52377.7756 EELEC = -485408.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 150861.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318207.3261 EKtot = 78348.5361 EPtot = -396555.8622 BOND = 1382.6226 ANGLE = 3763.2712 DIHED = 5407.4798 1-4 NB = 1769.5312 1-4 EEL = 24367.4180 VDWAALS = 52751.9257 EELEC = -485998.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 150862.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318205.8992 EKtot = 77915.7941 EPtot = -396121.6933 BOND = 1388.2534 ANGLE = 3668.9215 DIHED = 5373.3666 1-4 NB = 1788.5491 1-4 EEL = 24407.6175 VDWAALS = 52506.7309 EELEC = -485255.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 150863.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318206.9854 EKtot = 78096.7228 EPtot = -396303.7083 BOND = 1397.8799 ANGLE = 3732.7837 DIHED = 5399.1897 1-4 NB = 1776.9453 1-4 EEL = 24351.8967 VDWAALS = 52675.6341 EELEC = -485638.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 150864.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318206.6542 EKtot = 78098.3389 EPtot = -396304.9931 BOND = 1310.1242 ANGLE = 3693.5428 DIHED = 5366.6999 1-4 NB = 1771.9594 1-4 EEL = 24453.6269 VDWAALS = 52640.2065 EELEC = -485541.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 150865.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318206.9920 EKtot = 78033.6807 EPtot = -396240.6727 BOND = 1335.7394 ANGLE = 3691.7227 DIHED = 5370.8084 1-4 NB = 1789.7893 1-4 EEL = 24310.5080 VDWAALS = 51861.8694 EELEC = -484601.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 150866.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318208.8739 EKtot = 78291.3719 EPtot = -396500.2459 BOND = 1375.5656 ANGLE = 3663.9036 DIHED = 5438.3526 1-4 NB = 1758.1404 1-4 EEL = 24367.1250 VDWAALS = 52526.3094 EELEC = -485629.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 150867.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318207.2170 EKtot = 78124.8701 EPtot = -396332.0871 BOND = 1445.9588 ANGLE = 3624.2578 DIHED = 5410.3997 1-4 NB = 1770.1560 1-4 EEL = 24325.9643 VDWAALS = 52486.2869 EELEC = -485395.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5583E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 150868.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318207.5795 EKtot = 78298.5345 EPtot = -396506.1139 BOND = 1404.2222 ANGLE = 3687.9573 DIHED = 5349.6081 1-4 NB = 1787.8846 1-4 EEL = 24321.4148 VDWAALS = 52641.3929 EELEC = -485698.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 150869.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318204.8591 EKtot = 77737.6423 EPtot = -395942.5014 BOND = 1412.7733 ANGLE = 3663.4523 DIHED = 5347.1021 1-4 NB = 1792.5779 1-4 EEL = 24337.9971 VDWAALS = 52545.3445 EELEC = -485041.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 150870.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318208.4535 EKtot = 78294.2911 EPtot = -396502.7446 BOND = 1334.6263 ANGLE = 3703.9689 DIHED = 5337.4573 1-4 NB = 1804.2814 1-4 EEL = 24392.4829 VDWAALS = 52317.3063 EELEC = -485392.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 150871.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318207.0417 EKtot = 78029.8093 EPtot = -396236.8510 BOND = 1385.3668 ANGLE = 3701.4898 DIHED = 5359.7371 1-4 NB = 1778.8452 1-4 EEL = 24293.6012 VDWAALS = 52762.4463 EELEC = -485518.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 150872.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318206.1942 EKtot = 78104.9609 EPtot = -396311.1552 BOND = 1363.4350 ANGLE = 3677.7818 DIHED = 5371.5619 1-4 NB = 1793.9181 1-4 EEL = 24419.5156 VDWAALS = 52599.8952 EELEC = -485537.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 150873.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318207.1578 EKtot = 78135.4924 EPtot = -396342.6502 BOND = 1436.6966 ANGLE = 3757.9594 DIHED = 5385.4859 1-4 NB = 1766.2026 1-4 EEL = 24318.5388 VDWAALS = 52097.0132 EELEC = -485104.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 150874.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318206.4742 EKtot = 78175.2806 EPtot = -396381.7548 BOND = 1390.3168 ANGLE = 3781.3734 DIHED = 5389.3135 1-4 NB = 1777.2814 1-4 EEL = 24371.0178 VDWAALS = 52685.9796 EELEC = -485777.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 150875.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318208.6564 EKtot = 78312.7275 EPtot = -396521.3840 BOND = 1304.6843 ANGLE = 3774.2338 DIHED = 5411.7463 1-4 NB = 1803.5297 1-4 EEL = 24435.1826 VDWAALS = 52525.1536 EELEC = -485775.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 150876.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318207.7481 EKtot = 78055.9279 EPtot = -396263.6760 BOND = 1422.3776 ANGLE = 3725.0295 DIHED = 5392.9297 1-4 NB = 1784.6933 1-4 EEL = 24368.8256 VDWAALS = 52121.0016 EELEC = -485078.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 150877.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318207.0037 EKtot = 78305.4064 EPtot = -396512.4100 BOND = 1374.6930 ANGLE = 3720.4422 DIHED = 5387.5631 1-4 NB = 1785.7012 1-4 EEL = 24369.9665 VDWAALS = 52794.0629 EELEC = -485944.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 150878.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318208.2009 EKtot = 78019.4304 EPtot = -396227.6312 BOND = 1370.9495 ANGLE = 3755.5163 DIHED = 5379.3601 1-4 NB = 1757.5203 1-4 EEL = 24387.7723 VDWAALS = 52667.3191 EELEC = -485546.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 150879.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318206.9076 EKtot = 78057.3255 EPtot = -396264.2330 BOND = 1382.9604 ANGLE = 3601.4125 DIHED = 5432.2286 1-4 NB = 1820.5784 1-4 EEL = 24451.3205 VDWAALS = 52224.8284 EELEC = -485177.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3554E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 150880.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318205.7577 EKtot = 77774.8149 EPtot = -395980.5726 BOND = 1378.5613 ANGLE = 3744.3377 DIHED = 5386.1926 1-4 NB = 1759.5453 1-4 EEL = 24416.8378 VDWAALS = 52529.2067 EELEC = -485195.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 150881.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318207.3318 EKtot = 77907.0977 EPtot = -396114.4295 BOND = 1365.0864 ANGLE = 3697.6472 DIHED = 5390.8879 1-4 NB = 1791.5540 1-4 EEL = 24389.4223 VDWAALS = 52250.7246 EELEC = -484999.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 150882.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318206.3836 EKtot = 77904.6503 EPtot = -396111.0339 BOND = 1425.9424 ANGLE = 3673.3485 DIHED = 5325.0175 1-4 NB = 1789.3246 1-4 EEL = 24355.9985 VDWAALS = 52647.1002 EELEC = -485327.7657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 150883.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318206.5707 EKtot = 77798.0892 EPtot = -396004.6599 BOND = 1380.9378 ANGLE = 3627.0409 DIHED = 5377.8829 1-4 NB = 1789.1869 1-4 EEL = 24430.5460 VDWAALS = 51849.9108 EELEC = -484460.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 150884.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318207.1098 EKtot = 78198.0699 EPtot = -396405.1797 BOND = 1391.3339 ANGLE = 3758.7015 DIHED = 5438.1471 1-4 NB = 1741.3276 1-4 EEL = 24329.5651 VDWAALS = 52080.8619 EELEC = -485145.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4166E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 150885.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318207.8339 EKtot = 77814.6540 EPtot = -396022.4879 BOND = 1374.9737 ANGLE = 3718.5122 DIHED = 5342.9151 1-4 NB = 1791.1941 1-4 EEL = 24445.4672 VDWAALS = 52059.3823 EELEC = -484754.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 150886.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318207.0013 EKtot = 78012.3185 EPtot = -396219.3198 BOND = 1374.1567 ANGLE = 3691.9724 DIHED = 5385.7210 1-4 NB = 1793.0000 1-4 EEL = 24332.2951 VDWAALS = 52147.3781 EELEC = -484943.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 150887.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318207.5707 EKtot = 78263.9187 EPtot = -396471.4893 BOND = 1353.4542 ANGLE = 3714.7510 DIHED = 5349.3009 1-4 NB = 1778.9870 1-4 EEL = 24384.0549 VDWAALS = 52830.2513 EELEC = -485882.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 150888.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318206.6974 EKtot = 77918.1549 EPtot = -396124.8523 BOND = 1364.2042 ANGLE = 3697.9326 DIHED = 5366.1153 1-4 NB = 1782.0440 1-4 EEL = 24388.9442 VDWAALS = 51883.9902 EELEC = -484608.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 150889.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318207.7881 EKtot = 78030.0565 EPtot = -396237.8446 BOND = 1415.3894 ANGLE = 3550.0985 DIHED = 5374.0372 1-4 NB = 1797.9804 1-4 EEL = 24394.8589 VDWAALS = 52274.9233 EELEC = -485045.1322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 150890.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318208.3648 EKtot = 78131.9087 EPtot = -396340.2735 BOND = 1383.0692 ANGLE = 3703.7369 DIHED = 5381.5925 1-4 NB = 1767.9071 1-4 EEL = 24346.7025 VDWAALS = 52201.7613 EELEC = -485125.0431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 150891.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318206.7246 EKtot = 78180.0646 EPtot = -396386.7891 BOND = 1408.8627 ANGLE = 3694.7735 DIHED = 5367.0003 1-4 NB = 1773.2634 1-4 EEL = 24322.2767 VDWAALS = 52148.2340 EELEC = -485101.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 150892.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318207.9361 EKtot = 78024.4994 EPtot = -396232.4355 BOND = 1340.3283 ANGLE = 3730.0244 DIHED = 5379.0383 1-4 NB = 1786.2951 1-4 EEL = 24345.3166 VDWAALS = 52672.2345 EELEC = -485485.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 150893.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318207.8275 EKtot = 78303.6400 EPtot = -396511.4674 BOND = 1376.6296 ANGLE = 3681.1095 DIHED = 5358.3001 1-4 NB = 1771.6390 1-4 EEL = 24391.1152 VDWAALS = 52444.8431 EELEC = -485535.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 150894.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318206.1262 EKtot = 78120.9871 EPtot = -396327.1133 BOND = 1406.5929 ANGLE = 3624.7774 DIHED = 5396.5891 1-4 NB = 1789.0100 1-4 EEL = 24377.7986 VDWAALS = 52447.2514 EELEC = -485369.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 150895.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318206.5361 EKtot = 78002.6942 EPtot = -396209.2302 BOND = 1390.2133 ANGLE = 3615.4958 DIHED = 5370.0946 1-4 NB = 1812.9759 1-4 EEL = 24441.8467 VDWAALS = 52560.4411 EELEC = -485400.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 150896.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318206.2369 EKtot = 78024.7278 EPtot = -396230.9647 BOND = 1470.8073 ANGLE = 3731.1258 DIHED = 5373.7510 1-4 NB = 1782.5543 1-4 EEL = 24340.4833 VDWAALS = 52404.5912 EELEC = -485334.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9835E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 150897.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318207.6535 EKtot = 78085.6529 EPtot = -396293.3064 BOND = 1443.0735 ANGLE = 3694.3468 DIHED = 5355.1789 1-4 NB = 1788.9211 1-4 EEL = 24395.6939 VDWAALS = 52818.1592 EELEC = -485788.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 150898.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318207.7050 EKtot = 77992.5639 EPtot = -396200.2689 BOND = 1333.6953 ANGLE = 3713.8767 DIHED = 5422.0653 1-4 NB = 1773.8214 1-4 EEL = 24363.1364 VDWAALS = 52084.2472 EELEC = -484891.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 150899.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318205.9286 EKtot = 78129.6879 EPtot = -396335.6165 BOND = 1388.1631 ANGLE = 3760.4201 DIHED = 5400.7358 1-4 NB = 1805.4235 1-4 EEL = 24440.0803 VDWAALS = 52469.7764 EELEC = -485600.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 150900.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318206.2323 EKtot = 78001.9802 EPtot = -396208.2125 BOND = 1382.1010 ANGLE = 3725.9185 DIHED = 5374.9217 1-4 NB = 1780.4684 1-4 EEL = 24356.2955 VDWAALS = 52531.9558 EELEC = -485359.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 150901.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318208.1500 EKtot = 78389.3267 EPtot = -396597.4767 BOND = 1383.2392 ANGLE = 3730.6368 DIHED = 5378.9929 1-4 NB = 1775.0282 1-4 EEL = 24338.9707 VDWAALS = 52677.7598 EELEC = -485882.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 150902.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318208.2676 EKtot = 78119.9131 EPtot = -396328.1807 BOND = 1391.7339 ANGLE = 3693.5716 DIHED = 5416.2116 1-4 NB = 1769.3497 1-4 EEL = 24418.8110 VDWAALS = 52293.7606 EELEC = -485311.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 150903.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318207.5234 EKtot = 77948.2072 EPtot = -396155.7306 BOND = 1411.3053 ANGLE = 3739.0261 DIHED = 5382.8304 1-4 NB = 1798.8116 1-4 EEL = 24415.8226 VDWAALS = 52069.7938 EELEC = -484973.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 150904.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318208.1104 EKtot = 77746.5670 EPtot = -395954.6773 BOND = 1411.9626 ANGLE = 3733.6534 DIHED = 5348.4125 1-4 NB = 1786.2409 1-4 EEL = 24332.3203 VDWAALS = 52259.8996 EELEC = -484827.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 150905.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318207.3352 EKtot = 78080.0857 EPtot = -396287.4209 BOND = 1380.5242 ANGLE = 3708.6089 DIHED = 5422.1018 1-4 NB = 1810.3056 1-4 EEL = 24402.3251 VDWAALS = 52431.1250 EELEC = -485442.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 150906.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318208.2140 EKtot = 77899.8704 EPtot = -396108.0844 BOND = 1381.4751 ANGLE = 3675.1799 DIHED = 5386.9689 1-4 NB = 1775.3925 1-4 EEL = 24440.4204 VDWAALS = 52284.5387 EELEC = -485052.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 150907.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318208.2641 EKtot = 78165.3792 EPtot = -396373.6433 BOND = 1378.0632 ANGLE = 3684.5545 DIHED = 5374.1230 1-4 NB = 1783.7970 1-4 EEL = 24431.5155 VDWAALS = 52463.9693 EELEC = -485489.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 150908.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318207.6208 EKtot = 78024.7731 EPtot = -396232.3939 BOND = 1398.4504 ANGLE = 3681.0938 DIHED = 5375.3288 1-4 NB = 1805.2612 1-4 EEL = 24429.9535 VDWAALS = 52637.8201 EELEC = -485560.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 150909.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318207.8272 EKtot = 78129.4076 EPtot = -396337.2348 BOND = 1369.4386 ANGLE = 3707.6357 DIHED = 5367.9453 1-4 NB = 1794.6139 1-4 EEL = 24369.4147 VDWAALS = 52263.0346 EELEC = -485209.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 150910.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318207.3112 EKtot = 78200.6136 EPtot = -396407.9248 BOND = 1336.9352 ANGLE = 3637.9191 DIHED = 5413.8409 1-4 NB = 1788.3869 1-4 EEL = 24445.4055 VDWAALS = 52469.8829 EELEC = -485500.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 150911.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318208.4038 EKtot = 78200.1903 EPtot = -396408.5941 BOND = 1336.0910 ANGLE = 3750.8217 DIHED = 5402.4014 1-4 NB = 1812.7597 1-4 EEL = 24442.7104 VDWAALS = 52360.5542 EELEC = -485513.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 150912.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318205.4375 EKtot = 77896.3340 EPtot = -396101.7715 BOND = 1422.0652 ANGLE = 3736.4698 DIHED = 5347.3849 1-4 NB = 1776.7423 1-4 EEL = 24344.3619 VDWAALS = 52177.0226 EELEC = -484905.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 150913.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318206.9865 EKtot = 77796.4851 EPtot = -396003.4717 BOND = 1406.3313 ANGLE = 3703.9134 DIHED = 5389.9897 1-4 NB = 1818.8390 1-4 EEL = 24364.2052 VDWAALS = 52692.6693 EELEC = -485379.4196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 150914.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318206.7199 EKtot = 77818.7917 EPtot = -396025.5116 BOND = 1357.9441 ANGLE = 3732.5779 DIHED = 5392.4952 1-4 NB = 1792.1662 1-4 EEL = 24417.4662 VDWAALS = 52336.7890 EELEC = -485054.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3068E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 150915.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318207.2793 EKtot = 78004.1832 EPtot = -396211.4625 BOND = 1388.3239 ANGLE = 3684.6011 DIHED = 5379.3812 1-4 NB = 1788.7757 1-4 EEL = 24308.2018 VDWAALS = 52491.1638 EELEC = -485251.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 150916.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318208.2226 EKtot = 78124.3525 EPtot = -396332.5751 BOND = 1398.7972 ANGLE = 3680.2681 DIHED = 5370.6682 1-4 NB = 1768.5141 1-4 EEL = 24351.3425 VDWAALS = 52155.2810 EELEC = -485057.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 150917.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318206.2819 EKtot = 78083.9374 EPtot = -396290.2192 BOND = 1405.3252 ANGLE = 3750.6038 DIHED = 5374.8693 1-4 NB = 1785.8927 1-4 EEL = 24318.3391 VDWAALS = 52177.2923 EELEC = -485102.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 150918.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318207.8317 EKtot = 77857.8968 EPtot = -396065.7284 BOND = 1388.1408 ANGLE = 3766.6220 DIHED = 5379.2732 1-4 NB = 1776.9026 1-4 EEL = 24436.9836 VDWAALS = 52582.5238 EELEC = -485396.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 150919.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318206.3319 EKtot = 77886.8822 EPtot = -396093.2141 BOND = 1376.4130 ANGLE = 3739.4194 DIHED = 5379.3809 1-4 NB = 1769.0551 1-4 EEL = 24306.1882 VDWAALS = 52394.6845 EELEC = -485058.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 150920.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318205.4927 EKtot = 78306.1524 EPtot = -396511.6451 BOND = 1360.7983 ANGLE = 3752.1867 DIHED = 5345.2968 1-4 NB = 1785.4955 1-4 EEL = 24438.2555 VDWAALS = 52109.4528 EELEC = -485303.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 150921.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318206.2606 EKtot = 77745.4519 EPtot = -395951.7125 BOND = 1386.2307 ANGLE = 3709.9738 DIHED = 5339.4236 1-4 NB = 1793.2062 1-4 EEL = 24449.0566 VDWAALS = 51963.7836 EELEC = -484593.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 150922.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318206.2838 EKtot = 78018.0945 EPtot = -396224.3783 BOND = 1348.6367 ANGLE = 3743.9716 DIHED = 5384.3660 1-4 NB = 1762.2716 1-4 EEL = 24382.6205 VDWAALS = 52609.3170 EELEC = -485455.5617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 150923.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318206.8460 EKtot = 77967.9247 EPtot = -396174.7707 BOND = 1399.3882 ANGLE = 3624.0220 DIHED = 5382.9327 1-4 NB = 1786.6528 1-4 EEL = 24393.8591 VDWAALS = 52814.0781 EELEC = -485575.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 150924.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318208.0646 EKtot = 78120.6673 EPtot = -396328.7319 BOND = 1444.1143 ANGLE = 3569.2607 DIHED = 5363.2812 1-4 NB = 1767.1736 1-4 EEL = 24419.5629 VDWAALS = 52304.8023 EELEC = -485196.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 150925.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318207.2240 EKtot = 78383.3915 EPtot = -396590.6154 BOND = 1374.4424 ANGLE = 3696.3583 DIHED = 5362.9789 1-4 NB = 1778.0163 1-4 EEL = 24450.7938 VDWAALS = 52710.0972 EELEC = -485963.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 150926.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318206.8371 EKtot = 77878.6991 EPtot = -396085.5362 BOND = 1395.4008 ANGLE = 3699.7609 DIHED = 5372.7780 1-4 NB = 1804.3578 1-4 EEL = 24400.5582 VDWAALS = 53130.7346 EELEC = -485889.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 150927.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318206.3913 EKtot = 78079.9042 EPtot = -396286.2955 BOND = 1395.0554 ANGLE = 3722.4274 DIHED = 5372.0229 1-4 NB = 1812.6919 1-4 EEL = 24445.3614 VDWAALS = 52951.9560 EELEC = -485985.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 150928.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318208.7185 EKtot = 78160.1003 EPtot = -396368.8188 BOND = 1383.8078 ANGLE = 3694.2026 DIHED = 5345.9643 1-4 NB = 1799.5572 1-4 EEL = 24374.9271 VDWAALS = 52354.2005 EELEC = -485321.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 150929.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318206.0736 EKtot = 77884.5175 EPtot = -396090.5911 BOND = 1374.2427 ANGLE = 3680.0831 DIHED = 5361.4699 1-4 NB = 1792.9104 1-4 EEL = 24409.4684 VDWAALS = 52995.6674 EELEC = -485704.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 150930.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318207.3942 EKtot = 78347.7871 EPtot = -396555.1813 BOND = 1444.6759 ANGLE = 3699.1990 DIHED = 5367.6918 1-4 NB = 1775.8528 1-4 EEL = 24400.8224 VDWAALS = 52986.3529 EELEC = -486229.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 150931.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318207.0784 EKtot = 78046.6957 EPtot = -396253.7741 BOND = 1378.7155 ANGLE = 3720.2425 DIHED = 5359.0549 1-4 NB = 1806.4701 1-4 EEL = 24468.8458 VDWAALS = 52485.2774 EELEC = -485472.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 150932.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318207.2641 EKtot = 78024.9667 EPtot = -396232.2308 BOND = 1377.3159 ANGLE = 3758.5440 DIHED = 5364.2203 1-4 NB = 1765.1198 1-4 EEL = 24407.1071 VDWAALS = 52200.3300 EELEC = -485104.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 150933.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318207.6935 EKtot = 77923.3950 EPtot = -396131.0886 BOND = 1372.8382 ANGLE = 3687.3474 DIHED = 5412.5013 1-4 NB = 1786.0648 1-4 EEL = 24439.9438 VDWAALS = 52501.2335 EELEC = -485331.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 150934.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318209.5034 EKtot = 78302.8196 EPtot = -396512.3230 BOND = 1347.9563 ANGLE = 3589.0646 DIHED = 5395.8132 1-4 NB = 1798.1246 1-4 EEL = 24423.1666 VDWAALS = 52680.0231 EELEC = -485746.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 150935.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318208.7351 EKtot = 78405.6672 EPtot = -396614.4023 BOND = 1345.4721 ANGLE = 3707.3565 DIHED = 5394.8105 1-4 NB = 1794.2217 1-4 EEL = 24446.4200 VDWAALS = 52757.9420 EELEC = -486060.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 150936.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318207.0576 EKtot = 78093.8774 EPtot = -396300.9351 BOND = 1398.3995 ANGLE = 3685.3389 DIHED = 5420.2057 1-4 NB = 1764.2623 1-4 EEL = 24414.0556 VDWAALS = 52459.9433 EELEC = -485443.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 150937.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318206.2144 EKtot = 78158.7129 EPtot = -396364.9273 BOND = 1453.4152 ANGLE = 3626.0414 DIHED = 5395.0106 1-4 NB = 1754.8682 1-4 EEL = 24345.9610 VDWAALS = 52232.3254 EELEC = -485172.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 150938.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318208.1194 EKtot = 78064.4686 EPtot = -396272.5880 BOND = 1417.7645 ANGLE = 3706.4100 DIHED = 5370.7704 1-4 NB = 1762.0823 1-4 EEL = 24381.4068 VDWAALS = 52257.4951 EELEC = -485168.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 150939.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318205.7638 EKtot = 78128.5909 EPtot = -396334.3547 BOND = 1380.7368 ANGLE = 3749.1894 DIHED = 5372.7729 1-4 NB = 1804.5743 1-4 EEL = 24396.1960 VDWAALS = 52668.4737 EELEC = -485706.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 150940.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318207.5567 EKtot = 78341.3531 EPtot = -396548.9098 BOND = 1389.8598 ANGLE = 3739.1159 DIHED = 5370.2779 1-4 NB = 1794.3847 1-4 EEL = 24434.3289 VDWAALS = 52496.2207 EELEC = -485773.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 150941.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318207.2228 EKtot = 77920.5446 EPtot = -396127.7673 BOND = 1388.2592 ANGLE = 3708.5082 DIHED = 5394.8008 1-4 NB = 1790.1369 1-4 EEL = 24363.6149 VDWAALS = 52352.4627 EELEC = -485125.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 150942.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318208.2473 EKtot = 78069.3823 EPtot = -396277.6296 BOND = 1375.4920 ANGLE = 3740.5452 DIHED = 5384.3512 1-4 NB = 1782.7023 1-4 EEL = 24403.9801 VDWAALS = 52900.9017 EELEC = -485865.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 150943.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318208.8851 EKtot = 78355.1397 EPtot = -396564.0248 BOND = 1427.8448 ANGLE = 3628.8337 DIHED = 5394.9256 1-4 NB = 1779.5630 1-4 EEL = 24389.9781 VDWAALS = 52368.3306 EELEC = -485553.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 150944.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318207.4428 EKtot = 78256.1804 EPtot = -396463.6232 BOND = 1407.6364 ANGLE = 3665.3140 DIHED = 5382.6473 1-4 NB = 1782.4725 1-4 EEL = 24485.3310 VDWAALS = 52519.0469 EELEC = -485706.0713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 150945.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318206.1674 EKtot = 77856.5696 EPtot = -396062.7370 BOND = 1397.5644 ANGLE = 3676.2273 DIHED = 5407.8596 1-4 NB = 1808.0962 1-4 EEL = 24400.7410 VDWAALS = 52018.2210 EELEC = -484771.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 150946.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318206.1103 EKtot = 78420.4961 EPtot = -396626.6064 BOND = 1436.8915 ANGLE = 3726.2765 DIHED = 5406.9047 1-4 NB = 1759.4808 1-4 EEL = 24388.7178 VDWAALS = 52373.4530 EELEC = -485718.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 150947.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318206.5043 EKtot = 77955.8360 EPtot = -396162.3403 BOND = 1380.2108 ANGLE = 3658.1681 DIHED = 5387.0430 1-4 NB = 1809.8649 1-4 EEL = 24375.6481 VDWAALS = 52839.0821 EELEC = -485612.3573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 150948.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318206.8129 EKtot = 78353.9065 EPtot = -396560.7194 BOND = 1359.4176 ANGLE = 3800.3891 DIHED = 5399.5539 1-4 NB = 1769.7571 1-4 EEL = 24345.8263 VDWAALS = 52105.4476 EELEC = -485341.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 150949.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318207.5162 EKtot = 78127.8389 EPtot = -396335.3551 BOND = 1368.4555 ANGLE = 3690.4350 DIHED = 5370.4487 1-4 NB = 1768.1954 1-4 EEL = 24425.1451 VDWAALS = 52602.2520 EELEC = -485560.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 150950.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318206.3780 EKtot = 77931.3897 EPtot = -396137.7678 BOND = 1397.8594 ANGLE = 3764.4170 DIHED = 5389.6804 1-4 NB = 1798.0675 1-4 EEL = 24414.7402 VDWAALS = 52083.3341 EELEC = -484985.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 150951.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318205.7438 EKtot = 77904.6352 EPtot = -396110.3790 BOND = 1412.4815 ANGLE = 3737.2693 DIHED = 5380.8087 1-4 NB = 1809.8772 1-4 EEL = 24413.3714 VDWAALS = 52155.8652 EELEC = -485020.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 150952.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318207.6030 EKtot = 78387.3841 EPtot = -396594.9871 BOND = 1348.9841 ANGLE = 3760.9494 DIHED = 5372.4524 1-4 NB = 1794.3357 1-4 EEL = 24343.6081 VDWAALS = 52088.9235 EELEC = -485304.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 150953.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318207.7365 EKtot = 78213.7237 EPtot = -396421.4602 BOND = 1365.4135 ANGLE = 3720.1032 DIHED = 5429.8645 1-4 NB = 1779.1899 1-4 EEL = 24396.9302 VDWAALS = 52398.8389 EELEC = -485511.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 150954.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318208.0273 EKtot = 78204.8680 EPtot = -396412.8953 BOND = 1449.9511 ANGLE = 3694.8421 DIHED = 5424.5151 1-4 NB = 1775.1139 1-4 EEL = 24371.5377 VDWAALS = 52243.5052 EELEC = -485372.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 150955.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318207.0331 EKtot = 78152.3438 EPtot = -396359.3769 BOND = 1433.2279 ANGLE = 3798.8328 DIHED = 5359.7718 1-4 NB = 1814.9103 1-4 EEL = 24354.5880 VDWAALS = 52197.3931 EELEC = -485318.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 150956.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318207.7088 EKtot = 78128.1917 EPtot = -396335.9005 BOND = 1420.9457 ANGLE = 3686.8407 DIHED = 5356.5975 1-4 NB = 1778.2685 1-4 EEL = 24412.2765 VDWAALS = 52680.2405 EELEC = -485671.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 150957.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318208.6891 EKtot = 78296.8996 EPtot = -396505.5887 BOND = 1388.2838 ANGLE = 3703.4006 DIHED = 5360.6840 1-4 NB = 1787.8588 1-4 EEL = 24341.8622 VDWAALS = 52460.7727 EELEC = -485548.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 150958.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318205.4509 EKtot = 78027.4341 EPtot = -396232.8850 BOND = 1422.6601 ANGLE = 3770.7703 DIHED = 5387.1772 1-4 NB = 1805.6214 1-4 EEL = 24450.2780 VDWAALS = 52280.2788 EELEC = -485349.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 150959.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318206.6728 EKtot = 77781.1227 EPtot = -395987.7954 BOND = 1415.1291 ANGLE = 3780.2265 DIHED = 5403.4528 1-4 NB = 1778.3182 1-4 EEL = 24364.0914 VDWAALS = 52327.6876 EELEC = -485056.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 150960.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318206.8670 EKtot = 78109.7097 EPtot = -396316.5767 BOND = 1394.4299 ANGLE = 3675.4468 DIHED = 5358.9814 1-4 NB = 1827.5304 1-4 EEL = 24502.4524 VDWAALS = 52544.6455 EELEC = -485620.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 150961.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318205.1858 EKtot = 77889.3897 EPtot = -396094.5755 BOND = 1450.4718 ANGLE = 3673.0399 DIHED = 5388.1208 1-4 NB = 1791.9169 1-4 EEL = 24423.2567 VDWAALS = 52137.9436 EELEC = -484959.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 150962.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318206.5630 EKtot = 78255.0018 EPtot = -396461.5648 BOND = 1376.9083 ANGLE = 3764.2654 DIHED = 5351.1998 1-4 NB = 1809.8400 1-4 EEL = 24349.4278 VDWAALS = 52950.7752 EELEC = -486063.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 150963.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318206.0755 EKtot = 78345.0119 EPtot = -396551.0875 BOND = 1449.1363 ANGLE = 3724.0158 DIHED = 5376.9308 1-4 NB = 1758.9292 1-4 EEL = 24378.6823 VDWAALS = 52800.2459 EELEC = -486039.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 150964.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318205.9185 EKtot = 77920.4183 EPtot = -396126.3368 BOND = 1452.2224 ANGLE = 3758.1867 DIHED = 5388.7359 1-4 NB = 1762.7933 1-4 EEL = 24298.3889 VDWAALS = 52416.5799 EELEC = -485203.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 150965.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318208.2588 EKtot = 78153.4031 EPtot = -396361.6620 BOND = 1394.4240 ANGLE = 3799.9141 DIHED = 5389.2666 1-4 NB = 1766.3151 1-4 EEL = 24375.8004 VDWAALS = 52098.5194 EELEC = -485185.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 150966.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318207.0137 EKtot = 78122.0865 EPtot = -396329.1002 BOND = 1387.2234 ANGLE = 3694.7284 DIHED = 5374.4827 1-4 NB = 1737.7225 1-4 EEL = 24335.2661 VDWAALS = 52720.2034 EELEC = -485578.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 150967.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318207.5007 EKtot = 77987.5210 EPtot = -396195.0217 BOND = 1376.9789 ANGLE = 3748.5656 DIHED = 5368.9652 1-4 NB = 1774.2707 1-4 EEL = 24401.9393 VDWAALS = 52664.2134 EELEC = -485529.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 150968.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318207.5303 EKtot = 77903.2830 EPtot = -396110.8134 BOND = 1396.4595 ANGLE = 3748.5353 DIHED = 5395.8059 1-4 NB = 1796.8706 1-4 EEL = 24473.3232 VDWAALS = 52337.7842 EELEC = -485259.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 150969.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318206.6168 EKtot = 78132.9557 EPtot = -396339.5725 BOND = 1415.6664 ANGLE = 3780.4368 DIHED = 5372.5597 1-4 NB = 1790.6318 1-4 EEL = 24379.0899 VDWAALS = 52378.6589 EELEC = -485456.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 150970.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318207.5635 EKtot = 77943.3874 EPtot = -396150.9510 BOND = 1392.4083 ANGLE = 3725.9781 DIHED = 5387.1225 1-4 NB = 1793.0568 1-4 EEL = 24456.9626 VDWAALS = 52483.6097 EELEC = -485390.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 150971.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318208.9332 EKtot = 77958.3763 EPtot = -396167.3096 BOND = 1391.7531 ANGLE = 3628.9693 DIHED = 5383.0109 1-4 NB = 1804.7605 1-4 EEL = 24428.5768 VDWAALS = 52761.2762 EELEC = -485565.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 150972.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318206.6178 EKtot = 78127.6402 EPtot = -396334.2580 BOND = 1448.8787 ANGLE = 3727.6198 DIHED = 5337.3123 1-4 NB = 1760.5345 1-4 EEL = 24395.8915 VDWAALS = 52610.2350 EELEC = -485614.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 150973.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318207.0389 EKtot = 78062.7762 EPtot = -396269.8151 BOND = 1432.8426 ANGLE = 3808.2622 DIHED = 5383.3686 1-4 NB = 1766.7298 1-4 EEL = 24297.1923 VDWAALS = 52246.1342 EELEC = -485204.3448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 150974.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318206.5545 EKtot = 78266.4241 EPtot = -396472.9786 BOND = 1403.2505 ANGLE = 3720.0082 DIHED = 5390.2037 1-4 NB = 1804.7681 1-4 EEL = 24370.5874 VDWAALS = 52505.4536 EELEC = -485667.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 150975.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318205.8885 EKtot = 77972.8884 EPtot = -396178.7769 BOND = 1407.9824 ANGLE = 3783.0766 DIHED = 5385.5478 1-4 NB = 1757.0584 1-4 EEL = 24345.8579 VDWAALS = 52223.4534 EELEC = -485081.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 150976.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318206.9868 EKtot = 78035.1025 EPtot = -396242.0893 BOND = 1352.9882 ANGLE = 3871.6569 DIHED = 5413.9725 1-4 NB = 1775.2436 1-4 EEL = 24378.9443 VDWAALS = 51874.4761 EELEC = -484909.3709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 150977.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318208.7483 EKtot = 78141.9780 EPtot = -396350.7263 BOND = 1414.7152 ANGLE = 3622.0829 DIHED = 5355.1866 1-4 NB = 1790.3607 1-4 EEL = 24431.0172 VDWAALS = 52254.0956 EELEC = -485218.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3224E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 150978.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318208.6177 EKtot = 78141.4574 EPtot = -396350.0751 BOND = 1385.0763 ANGLE = 3728.7000 DIHED = 5383.7932 1-4 NB = 1789.9823 1-4 EEL = 24349.6735 VDWAALS = 52358.7023 EELEC = -485346.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 150979.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318207.0580 EKtot = 78269.4407 EPtot = -396476.4988 BOND = 1373.3409 ANGLE = 3736.0783 DIHED = 5386.3577 1-4 NB = 1748.4086 1-4 EEL = 24333.8860 VDWAALS = 52517.0344 EELEC = -485571.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 150980.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318205.6646 EKtot = 77842.7491 EPtot = -396048.4137 BOND = 1363.3811 ANGLE = 3777.1719 DIHED = 5408.5309 1-4 NB = 1813.3933 1-4 EEL = 24347.2232 VDWAALS = 52406.5248 EELEC = -485164.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 150981.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318205.2259 EKtot = 77778.8614 EPtot = -395984.0874 BOND = 1407.7561 ANGLE = 3779.7281 DIHED = 5384.4062 1-4 NB = 1786.9153 1-4 EEL = 24285.6235 VDWAALS = 51627.8395 EELEC = -484256.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 150982.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318206.3036 EKtot = 78208.8867 EPtot = -396415.1903 BOND = 1382.7413 ANGLE = 3635.7657 DIHED = 5375.5310 1-4 NB = 1775.3187 1-4 EEL = 24415.9986 VDWAALS = 52608.8022 EELEC = -485609.3478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 150983.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318209.4242 EKtot = 78265.4762 EPtot = -396474.9004 BOND = 1421.4621 ANGLE = 3706.3156 DIHED = 5357.3063 1-4 NB = 1812.7507 1-4 EEL = 24411.9041 VDWAALS = 52620.7002 EELEC = -485805.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 150984.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318208.3464 EKtot = 78379.5654 EPtot = -396587.9118 BOND = 1476.2427 ANGLE = 3716.5617 DIHED = 5385.5203 1-4 NB = 1751.7061 1-4 EEL = 24300.3447 VDWAALS = 51838.6127 EELEC = -485056.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 150985.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318208.9889 EKtot = 78201.9974 EPtot = -396410.9863 BOND = 1433.0734 ANGLE = 3684.2671 DIHED = 5375.0528 1-4 NB = 1769.4260 1-4 EEL = 24377.5148 VDWAALS = 52940.8700 EELEC = -485991.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 150986.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318208.9717 EKtot = 78129.7578 EPtot = -396338.7295 BOND = 1361.8579 ANGLE = 3717.2551 DIHED = 5383.1781 1-4 NB = 1774.2903 1-4 EEL = 24408.9133 VDWAALS = 52149.0661 EELEC = -485133.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 150987.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318208.1405 EKtot = 78441.8046 EPtot = -396649.9451 BOND = 1413.8872 ANGLE = 3709.1935 DIHED = 5382.9571 1-4 NB = 1752.1729 1-4 EEL = 24326.1220 VDWAALS = 52342.5958 EELEC = -485576.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 150988.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318205.8116 EKtot = 77945.2588 EPtot = -396151.0705 BOND = 1331.8570 ANGLE = 3780.3345 DIHED = 5370.8549 1-4 NB = 1794.1196 1-4 EEL = 24358.6348 VDWAALS = 53107.4055 EELEC = -485894.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 150989.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318206.3890 EKtot = 77959.7697 EPtot = -396166.1586 BOND = 1420.3379 ANGLE = 3848.2784 DIHED = 5378.6232 1-4 NB = 1785.5761 1-4 EEL = 24383.2533 VDWAALS = 52477.8497 EELEC = -485460.0770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 150990.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318207.0703 EKtot = 78311.4287 EPtot = -396518.4990 BOND = 1413.1486 ANGLE = 3685.3381 DIHED = 5388.0906 1-4 NB = 1810.1266 1-4 EEL = 24405.0038 VDWAALS = 53026.1542 EELEC = -486246.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 150991.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318207.8551 EKtot = 78098.1508 EPtot = -396306.0059 BOND = 1391.4433 ANGLE = 3708.6652 DIHED = 5395.3989 1-4 NB = 1795.3998 1-4 EEL = 24344.2683 VDWAALS = 52825.1102 EELEC = -485766.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2915E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 150992.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318206.1700 EKtot = 78111.3053 EPtot = -396317.4753 BOND = 1407.8983 ANGLE = 3764.4217 DIHED = 5417.3702 1-4 NB = 1792.4755 1-4 EEL = 24386.3750 VDWAALS = 52870.2247 EELEC = -485956.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 150993.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318205.7579 EKtot = 77891.2964 EPtot = -396097.0543 BOND = 1369.5778 ANGLE = 3718.2319 DIHED = 5403.0308 1-4 NB = 1788.6699 1-4 EEL = 24396.5093 VDWAALS = 52119.6102 EELEC = -484892.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 150994.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318205.5873 EKtot = 77899.4447 EPtot = -396105.0320 BOND = 1381.7282 ANGLE = 3778.3290 DIHED = 5386.5939 1-4 NB = 1760.4305 1-4 EEL = 24330.0631 VDWAALS = 52196.9298 EELEC = -484939.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 150995.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318206.9270 EKtot = 77929.1067 EPtot = -396136.0337 BOND = 1371.3789 ANGLE = 3800.8191 DIHED = 5360.1012 1-4 NB = 1804.7124 1-4 EEL = 24361.2281 VDWAALS = 52374.1959 EELEC = -485208.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 150996.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318206.5526 EKtot = 77911.4136 EPtot = -396117.9662 BOND = 1425.2067 ANGLE = 3741.6337 DIHED = 5350.4070 1-4 NB = 1825.8289 1-4 EEL = 24478.6329 VDWAALS = 52274.3471 EELEC = -485214.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 150997.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318206.6400 EKtot = 77950.5586 EPtot = -396157.1986 BOND = 1371.7800 ANGLE = 3728.3756 DIHED = 5390.9766 1-4 NB = 1799.6046 1-4 EEL = 24414.4313 VDWAALS = 52073.7928 EELEC = -484936.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 150998.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318208.7548 EKtot = 78037.9721 EPtot = -396246.7269 BOND = 1367.3167 ANGLE = 3689.8209 DIHED = 5362.3148 1-4 NB = 1764.1853 1-4 EEL = 24396.1364 VDWAALS = 53087.4379 EELEC = -485913.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 150999.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318206.9379 EKtot = 77959.3596 EPtot = -396166.2975 BOND = 1399.6271 ANGLE = 3748.2683 DIHED = 5386.5793 1-4 NB = 1794.0066 1-4 EEL = 24393.6424 VDWAALS = 52532.6086 EELEC = -485421.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 151000.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318207.5151 EKtot = 78069.5532 EPtot = -396277.0684 BOND = 1431.8088 ANGLE = 3703.7637 DIHED = 5364.8864 1-4 NB = 1774.8560 1-4 EEL = 24358.7428 VDWAALS = 52408.8506 EELEC = -485319.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 151001.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318205.5256 EKtot = 77979.3567 EPtot = -396184.8823 BOND = 1415.7731 ANGLE = 3704.1021 DIHED = 5350.9179 1-4 NB = 1777.4487 1-4 EEL = 24413.9901 VDWAALS = 52203.6501 EELEC = -485050.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 151002.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318206.9842 EKtot = 78028.0058 EPtot = -396234.9900 BOND = 1425.8658 ANGLE = 3687.8498 DIHED = 5380.4966 1-4 NB = 1779.8254 1-4 EEL = 24345.8882 VDWAALS = 52645.5975 EELEC = -485500.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 151003.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318207.9068 EKtot = 77930.6712 EPtot = -396138.5779 BOND = 1347.1268 ANGLE = 3683.8716 DIHED = 5362.2564 1-4 NB = 1788.8207 1-4 EEL = 24375.3889 VDWAALS = 51856.3148 EELEC = -484552.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 151004.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318205.1780 EKtot = 78100.5886 EPtot = -396305.7666 BOND = 1435.8340 ANGLE = 3696.0878 DIHED = 5381.6968 1-4 NB = 1759.5082 1-4 EEL = 24321.1137 VDWAALS = 52310.1451 EELEC = -485210.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 151005.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318208.6004 EKtot = 78060.7246 EPtot = -396269.3251 BOND = 1395.7284 ANGLE = 3629.9408 DIHED = 5352.8788 1-4 NB = 1802.2052 1-4 EEL = 24359.4516 VDWAALS = 52103.3942 EELEC = -484912.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 151006.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318207.2979 EKtot = 77965.4812 EPtot = -396172.7791 BOND = 1383.2796 ANGLE = 3738.0853 DIHED = 5406.7428 1-4 NB = 1776.3720 1-4 EEL = 24380.4952 VDWAALS = 52546.4626 EELEC = -485404.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 151007.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318206.6313 EKtot = 78167.9679 EPtot = -396374.5992 BOND = 1400.6019 ANGLE = 3752.6677 DIHED = 5389.3559 1-4 NB = 1789.9761 1-4 EEL = 24359.6013 VDWAALS = 52634.2497 EELEC = -485701.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 151008.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318206.7087 EKtot = 78243.8522 EPtot = -396450.5609 BOND = 1371.0558 ANGLE = 3755.3323 DIHED = 5334.4303 1-4 NB = 1761.1141 1-4 EEL = 24376.4028 VDWAALS = 52434.6526 EELEC = -485483.5488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 151009.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318207.5181 EKtot = 78312.2457 EPtot = -396519.7638 BOND = 1367.9991 ANGLE = 3765.7474 DIHED = 5368.4546 1-4 NB = 1805.1863 1-4 EEL = 24403.4330 VDWAALS = 52116.0862 EELEC = -485346.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 151010.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318206.9798 EKtot = 77866.3212 EPtot = -396073.3010 BOND = 1392.2904 ANGLE = 3812.8445 DIHED = 5375.6509 1-4 NB = 1798.9430 1-4 EEL = 24327.8514 VDWAALS = 52627.3036 EELEC = -485408.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 151011.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318206.5600 EKtot = 77951.2997 EPtot = -396157.8597 BOND = 1396.8609 ANGLE = 3753.6538 DIHED = 5383.1033 1-4 NB = 1772.9846 1-4 EEL = 24411.0496 VDWAALS = 51770.7124 EELEC = -484646.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 151012.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318206.9580 EKtot = 78350.9896 EPtot = -396557.9476 BOND = 1405.4663 ANGLE = 3695.6989 DIHED = 5419.2634 1-4 NB = 1786.2818 1-4 EEL = 24343.6883 VDWAALS = 52816.7127 EELEC = -486025.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 151013.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318207.7975 EKtot = 78042.7423 EPtot = -396250.5397 BOND = 1446.8755 ANGLE = 3732.0680 DIHED = 5388.1483 1-4 NB = 1799.9890 1-4 EEL = 24362.7101 VDWAALS = 52569.3549 EELEC = -485549.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 151014.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318206.7474 EKtot = 78225.3787 EPtot = -396432.1261 BOND = 1433.0824 ANGLE = 3704.1761 DIHED = 5414.9911 1-4 NB = 1764.5107 1-4 EEL = 24338.3341 VDWAALS = 52210.5409 EELEC = -485297.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 151015.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318208.1977 EKtot = 78186.8565 EPtot = -396395.0541 BOND = 1400.6842 ANGLE = 3726.9406 DIHED = 5443.7593 1-4 NB = 1798.1408 1-4 EEL = 24406.8995 VDWAALS = 52590.3486 EELEC = -485761.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 151016.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318207.3246 EKtot = 78158.4156 EPtot = -396365.7402 BOND = 1432.2327 ANGLE = 3708.0798 DIHED = 5421.3940 1-4 NB = 1767.0450 1-4 EEL = 24373.2539 VDWAALS = 52887.5844 EELEC = -485955.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 151017.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318206.1079 EKtot = 78197.7036 EPtot = -396403.8116 BOND = 1433.9624 ANGLE = 3786.1197 DIHED = 5387.7778 1-4 NB = 1818.5090 1-4 EEL = 24334.0505 VDWAALS = 52369.4124 EELEC = -485533.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 151018.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318206.6553 EKtot = 78101.0844 EPtot = -396307.7397 BOND = 1450.7791 ANGLE = 3727.9806 DIHED = 5409.8117 1-4 NB = 1785.9339 1-4 EEL = 24373.0125 VDWAALS = 52109.1917 EELEC = -485164.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 151019.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318207.4595 EKtot = 78034.9015 EPtot = -396242.3610 BOND = 1382.0025 ANGLE = 3776.3107 DIHED = 5389.8748 1-4 NB = 1807.1784 1-4 EEL = 24337.3151 VDWAALS = 52570.8405 EELEC = -485505.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 151020.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318206.8070 EKtot = 78101.2998 EPtot = -396308.1068 BOND = 1399.7608 ANGLE = 3734.6938 DIHED = 5357.5129 1-4 NB = 1810.2401 1-4 EEL = 24403.5599 VDWAALS = 52105.5896 EELEC = -485119.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 151021.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318207.8177 EKtot = 78312.7659 EPtot = -396520.5835 BOND = 1372.4931 ANGLE = 3696.1637 DIHED = 5361.3151 1-4 NB = 1764.5780 1-4 EEL = 24380.2437 VDWAALS = 53001.8666 EELEC = -486097.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 151022.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -318206.5282 EKtot = 77609.3455 EPtot = -395815.8737 BOND = 1384.3244 ANGLE = 3768.0798 DIHED = 5389.7353 1-4 NB = 1823.8411 1-4 EEL = 24348.2677 VDWAALS = 51812.4414 EELEC = -484342.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 151023.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318207.6290 EKtot = 78337.6668 EPtot = -396545.2958 BOND = 1430.2787 ANGLE = 3703.5522 DIHED = 5379.8684 1-4 NB = 1805.2944 1-4 EEL = 24416.3004 VDWAALS = 52117.6034 EELEC = -485398.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 151024.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318207.2440 EKtot = 78067.2207 EPtot = -396274.4647 BOND = 1460.6942 ANGLE = 3698.4654 DIHED = 5356.5617 1-4 NB = 1792.5930 1-4 EEL = 24339.0157 VDWAALS = 53103.0383 EELEC = -486024.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5710E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 151025.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318207.3880 EKtot = 77922.3261 EPtot = -396129.7141 BOND = 1458.9358 ANGLE = 3747.1838 DIHED = 5353.0619 1-4 NB = 1788.8356 1-4 EEL = 24309.8325 VDWAALS = 52330.8987 EELEC = -485118.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 151026.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318207.6558 EKtot = 78091.4862 EPtot = -396299.1420 BOND = 1409.8847 ANGLE = 3709.4452 DIHED = 5390.0651 1-4 NB = 1804.3945 1-4 EEL = 24397.3658 VDWAALS = 52401.6459 EELEC = -485411.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 151027.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318208.6561 EKtot = 77977.2032 EPtot = -396185.8593 BOND = 1357.9466 ANGLE = 3716.5439 DIHED = 5361.3080 1-4 NB = 1787.8561 1-4 EEL = 24358.1392 VDWAALS = 52360.0522 EELEC = -485127.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 151028.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318207.1141 EKtot = 77825.6555 EPtot = -396032.7696 BOND = 1422.0988 ANGLE = 3692.7432 DIHED = 5415.8429 1-4 NB = 1774.0103 1-4 EEL = 24351.7712 VDWAALS = 52571.1577 EELEC = -485260.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 151029.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318206.9958 EKtot = 78218.4731 EPtot = -396425.4688 BOND = 1417.5521 ANGLE = 3691.4511 DIHED = 5376.4139 1-4 NB = 1775.5501 1-4 EEL = 24334.4956 VDWAALS = 52690.9029 EELEC = -485711.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 151030.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318207.9431 EKtot = 78252.6251 EPtot = -396460.5682 BOND = 1411.4815 ANGLE = 3719.7769 DIHED = 5365.5675 1-4 NB = 1803.8374 1-4 EEL = 24390.0001 VDWAALS = 52325.5419 EELEC = -485476.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 151031.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318207.7250 EKtot = 78031.9742 EPtot = -396239.6991 BOND = 1393.4386 ANGLE = 3712.1384 DIHED = 5406.1328 1-4 NB = 1798.0029 1-4 EEL = 24418.6044 VDWAALS = 52402.4742 EELEC = -485370.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5886E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 151032.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318206.9333 EKtot = 78225.6238 EPtot = -396432.5572 BOND = 1433.4871 ANGLE = 3655.0258 DIHED = 5352.3351 1-4 NB = 1820.8064 1-4 EEL = 24395.2952 VDWAALS = 52281.7905 EELEC = -485371.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 151033.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318207.1445 EKtot = 78052.2724 EPtot = -396259.4169 BOND = 1351.4262 ANGLE = 3721.6867 DIHED = 5355.6613 1-4 NB = 1804.8354 1-4 EEL = 24432.2657 VDWAALS = 52001.7873 EELEC = -484927.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 151034.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318206.0447 EKtot = 77890.3984 EPtot = -396096.4432 BOND = 1403.5481 ANGLE = 3724.7312 DIHED = 5359.8789 1-4 NB = 1815.8764 1-4 EEL = 24363.4833 VDWAALS = 52795.5472 EELEC = -485559.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 151035.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318206.6020 EKtot = 78111.4078 EPtot = -396318.0098 BOND = 1416.4239 ANGLE = 3756.2066 DIHED = 5379.4227 1-4 NB = 1799.3968 1-4 EEL = 24311.9795 VDWAALS = 52552.2913 EELEC = -485533.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 151036.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318207.6051 EKtot = 78322.9840 EPtot = -396530.5891 BOND = 1396.2250 ANGLE = 3735.3967 DIHED = 5370.9983 1-4 NB = 1768.7161 1-4 EEL = 24331.3077 VDWAALS = 52206.5832 EELEC = -485339.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 151037.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318207.1227 EKtot = 78210.7952 EPtot = -396417.9179 BOND = 1404.4318 ANGLE = 3728.4110 DIHED = 5392.9985 1-4 NB = 1802.9725 1-4 EEL = 24356.5829 VDWAALS = 52882.0681 EELEC = -485985.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 151038.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318206.5779 EKtot = 77916.5351 EPtot = -396123.1130 BOND = 1433.3679 ANGLE = 3690.2222 DIHED = 5375.5632 1-4 NB = 1812.9995 1-4 EEL = 24397.8315 VDWAALS = 52168.7916 EELEC = -485001.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 151039.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318207.7670 EKtot = 78025.9849 EPtot = -396233.7520 BOND = 1444.4222 ANGLE = 3688.7024 DIHED = 5379.8407 1-4 NB = 1797.8937 1-4 EEL = 24422.1776 VDWAALS = 52683.8343 EELEC = -485650.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 151040.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318208.7183 EKtot = 78306.3718 EPtot = -396515.0901 BOND = 1417.3188 ANGLE = 3734.9202 DIHED = 5380.7986 1-4 NB = 1798.1869 1-4 EEL = 24379.2590 VDWAALS = 52459.1315 EELEC = -485684.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 151041.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -318207.4191 EKtot = 77470.3692 EPtot = -395677.7883 BOND = 1379.9915 ANGLE = 3615.6063 DIHED = 5329.8679 1-4 NB = 1777.1383 1-4 EEL = 24429.0486 VDWAALS = 52474.7122 EELEC = -484684.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 151042.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318206.8247 EKtot = 78139.0196 EPtot = -396345.8443 BOND = 1400.2121 ANGLE = 3656.0615 DIHED = 5413.5544 1-4 NB = 1802.6197 1-4 EEL = 24414.5418 VDWAALS = 52434.0036 EELEC = -485466.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 151043.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318207.6869 EKtot = 78005.1439 EPtot = -396212.8308 BOND = 1412.8776 ANGLE = 3665.2063 DIHED = 5394.9652 1-4 NB = 1818.0886 1-4 EEL = 24426.0985 VDWAALS = 52382.0321 EELEC = -485312.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 151044.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318206.4805 EKtot = 78274.3868 EPtot = -396480.8673 BOND = 1417.3660 ANGLE = 3666.3466 DIHED = 5391.2468 1-4 NB = 1806.3965 1-4 EEL = 24364.9387 VDWAALS = 52665.9829 EELEC = -485793.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 151045.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318207.7921 EKtot = 78034.1368 EPtot = -396241.9289 BOND = 1452.5083 ANGLE = 3657.4248 DIHED = 5397.6253 1-4 NB = 1816.1116 1-4 EEL = 24440.7344 VDWAALS = 52763.7920 EELEC = -485770.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 151046.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318208.4197 EKtot = 78444.0657 EPtot = -396652.4853 BOND = 1439.6635 ANGLE = 3698.1498 DIHED = 5384.1476 1-4 NB = 1787.7888 1-4 EEL = 24417.4753 VDWAALS = 52678.6682 EELEC = -486058.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 151047.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318206.0436 EKtot = 77747.3992 EPtot = -395953.4428 BOND = 1401.3634 ANGLE = 3738.9687 DIHED = 5372.4752 1-4 NB = 1786.0759 1-4 EEL = 24384.4131 VDWAALS = 52943.0335 EELEC = -485579.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 151048.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318207.6361 EKtot = 78089.3323 EPtot = -396296.9684 BOND = 1412.6696 ANGLE = 3717.2842 DIHED = 5398.2313 1-4 NB = 1765.9395 1-4 EEL = 24377.0623 VDWAALS = 52685.8663 EELEC = -485654.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 151049.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318207.3491 EKtot = 77996.3357 EPtot = -396203.6848 BOND = 1355.8625 ANGLE = 3715.9470 DIHED = 5373.0802 1-4 NB = 1797.1078 1-4 EEL = 24419.4058 VDWAALS = 52475.6718 EELEC = -485340.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 151050.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318207.5618 EKtot = 78349.5212 EPtot = -396557.0830 BOND = 1377.9048 ANGLE = 3665.4083 DIHED = 5403.9796 1-4 NB = 1778.5178 1-4 EEL = 24349.9934 VDWAALS = 52923.0027 EELEC = -486055.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 151051.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318205.0157 EKtot = 77875.7071 EPtot = -396080.7228 BOND = 1356.4234 ANGLE = 3717.8201 DIHED = 5370.9379 1-4 NB = 1775.0845 1-4 EEL = 24375.0476 VDWAALS = 52538.5537 EELEC = -485214.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 151052.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -318205.1258 EKtot = 77593.7365 EPtot = -395798.8622 BOND = 1347.1758 ANGLE = 3696.4290 DIHED = 5368.9779 1-4 NB = 1787.7246 1-4 EEL = 24428.3845 VDWAALS = 52036.8819 EELEC = -484464.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 151053.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318206.4133 EKtot = 78338.5052 EPtot = -396544.9185 BOND = 1337.1793 ANGLE = 3732.4555 DIHED = 5342.6284 1-4 NB = 1778.4341 1-4 EEL = 24368.9788 VDWAALS = 52877.9023 EELEC = -485982.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 151054.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318206.9345 EKtot = 78238.8855 EPtot = -396445.8200 BOND = 1344.8381 ANGLE = 3664.2669 DIHED = 5381.8177 1-4 NB = 1806.5934 1-4 EEL = 24415.6702 VDWAALS = 52423.6560 EELEC = -485482.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 151055.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318204.8636 EKtot = 77868.8645 EPtot = -396073.7280 BOND = 1375.2235 ANGLE = 3771.6187 DIHED = 5409.8672 1-4 NB = 1784.2122 1-4 EEL = 24391.9993 VDWAALS = 52188.4519 EELEC = -484995.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 151056.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318206.9162 EKtot = 78172.9018 EPtot = -396379.8180 BOND = 1438.6839 ANGLE = 3704.3699 DIHED = 5415.6381 1-4 NB = 1811.9773 1-4 EEL = 24370.1104 VDWAALS = 52956.1165 EELEC = -486076.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 151057.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318206.7931 EKtot = 77828.1278 EPtot = -396034.9210 BOND = 1441.8738 ANGLE = 3749.5963 DIHED = 5407.9623 1-4 NB = 1777.9439 1-4 EEL = 24340.3449 VDWAALS = 52288.3636 EELEC = -485041.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 151058.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318205.3089 EKtot = 77904.2142 EPtot = -396109.5231 BOND = 1434.1174 ANGLE = 3745.8213 DIHED = 5374.1766 1-4 NB = 1790.3534 1-4 EEL = 24385.8241 VDWAALS = 51816.3357 EELEC = -484656.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 151059.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318207.8376 EKtot = 78149.4332 EPtot = -396357.2708 BOND = 1441.0947 ANGLE = 3728.6920 DIHED = 5366.7708 1-4 NB = 1791.1264 1-4 EEL = 24368.1003 VDWAALS = 52977.3455 EELEC = -486030.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 151060.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318207.2291 EKtot = 77954.3340 EPtot = -396161.5632 BOND = 1366.6814 ANGLE = 3751.2257 DIHED = 5393.1554 1-4 NB = 1784.0857 1-4 EEL = 24337.8910 VDWAALS = 53271.1129 EELEC = -486065.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 151061.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318206.6355 EKtot = 78054.7549 EPtot = -396261.3904 BOND = 1350.3951 ANGLE = 3732.8871 DIHED = 5369.8295 1-4 NB = 1806.7368 1-4 EEL = 24380.6051 VDWAALS = 52404.1074 EELEC = -485305.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 151062.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318205.5012 EKtot = 77862.5851 EPtot = -396068.0862 BOND = 1379.2185 ANGLE = 3838.7232 DIHED = 5325.6202 1-4 NB = 1779.9351 1-4 EEL = 24323.6553 VDWAALS = 52503.5714 EELEC = -485218.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 151063.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318209.7209 EKtot = 78362.8872 EPtot = -396572.6081 BOND = 1452.5029 ANGLE = 3646.6213 DIHED = 5394.1978 1-4 NB = 1785.2328 1-4 EEL = 24403.0547 VDWAALS = 52758.5686 EELEC = -486012.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 151064.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318208.3388 EKtot = 77870.0163 EPtot = -396078.3551 BOND = 1422.4438 ANGLE = 3665.8977 DIHED = 5401.3194 1-4 NB = 1801.1443 1-4 EEL = 24469.3496 VDWAALS = 51954.4774 EELEC = -484792.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 151065.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318206.0789 EKtot = 78020.5677 EPtot = -396226.6467 BOND = 1432.7674 ANGLE = 3733.7268 DIHED = 5379.3043 1-4 NB = 1814.4457 1-4 EEL = 24336.8336 VDWAALS = 52169.0848 EELEC = -485092.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 151066.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318207.1738 EKtot = 78447.4051 EPtot = -396654.5789 BOND = 1371.6873 ANGLE = 3734.4651 DIHED = 5408.4255 1-4 NB = 1781.9159 1-4 EEL = 24369.1018 VDWAALS = 52329.4089 EELEC = -485649.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 151067.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318207.3216 EKtot = 77966.1732 EPtot = -396173.4948 BOND = 1397.0147 ANGLE = 3746.2242 DIHED = 5370.8056 1-4 NB = 1778.9018 1-4 EEL = 24336.3316 VDWAALS = 52399.8187 EELEC = -485202.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 151068.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318206.1155 EKtot = 78279.5526 EPtot = -396485.6682 BOND = 1383.3710 ANGLE = 3720.0781 DIHED = 5359.3473 1-4 NB = 1779.1913 1-4 EEL = 24339.0257 VDWAALS = 52114.7296 EELEC = -485181.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 151069.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318206.2069 EKtot = 78053.6128 EPtot = -396259.8197 BOND = 1352.7257 ANGLE = 3712.1848 DIHED = 5397.6997 1-4 NB = 1818.7467 1-4 EEL = 24464.5671 VDWAALS = 52286.6565 EELEC = -485292.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 151070.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318207.0262 EKtot = 78223.6379 EPtot = -396430.6641 BOND = 1404.2073 ANGLE = 3690.2168 DIHED = 5385.7494 1-4 NB = 1786.1400 1-4 EEL = 24354.2888 VDWAALS = 52624.1678 EELEC = -485675.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 151071.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318208.4197 EKtot = 78083.9127 EPtot = -396292.3324 BOND = 1394.7531 ANGLE = 3694.1750 DIHED = 5399.5032 1-4 NB = 1783.0256 1-4 EEL = 24390.6440 VDWAALS = 52351.8979 EELEC = -485306.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 151072.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318207.5991 EKtot = 77790.0771 EPtot = -395997.6761 BOND = 1414.3189 ANGLE = 3664.5481 DIHED = 5405.6360 1-4 NB = 1799.2125 1-4 EEL = 24360.9741 VDWAALS = 52717.8147 EELEC = -485360.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 151073.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318207.6842 EKtot = 78020.0710 EPtot = -396227.7553 BOND = 1365.8590 ANGLE = 3697.4005 DIHED = 5367.5997 1-4 NB = 1750.3772 1-4 EEL = 24373.4017 VDWAALS = 51809.8106 EELEC = -484592.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 151074.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318206.8868 EKtot = 77976.8349 EPtot = -396183.7217 BOND = 1367.5499 ANGLE = 3736.4497 DIHED = 5363.4689 1-4 NB = 1796.4350 1-4 EEL = 24378.9374 VDWAALS = 52340.5798 EELEC = -485167.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 151075.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318206.8971 EKtot = 78357.7992 EPtot = -396564.6963 BOND = 1378.7648 ANGLE = 3674.7159 DIHED = 5376.2558 1-4 NB = 1797.4743 1-4 EEL = 24366.4595 VDWAALS = 52654.3209 EELEC = -485812.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1828E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 151076.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318204.6031 EKtot = 77940.4754 EPtot = -396145.0785 BOND = 1395.1632 ANGLE = 3737.4805 DIHED = 5354.8238 1-4 NB = 1791.1790 1-4 EEL = 24315.4845 VDWAALS = 52878.4946 EELEC = -485617.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 151077.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318206.2106 EKtot = 78164.6574 EPtot = -396370.8680 BOND = 1389.7749 ANGLE = 3642.8868 DIHED = 5437.9742 1-4 NB = 1776.1253 1-4 EEL = 24359.6837 VDWAALS = 52173.4208 EELEC = -485150.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 151078.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318206.3890 EKtot = 78107.2117 EPtot = -396313.6007 BOND = 1440.1713 ANGLE = 3658.1907 DIHED = 5359.7062 1-4 NB = 1775.6947 1-4 EEL = 24360.6278 VDWAALS = 52357.3379 EELEC = -485265.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 151079.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318208.0270 EKtot = 78388.9617 EPtot = -396596.9887 BOND = 1377.9653 ANGLE = 3727.2754 DIHED = 5387.2655 1-4 NB = 1798.7013 1-4 EEL = 24430.7591 VDWAALS = 53001.2842 EELEC = -486320.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 151080.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318208.7862 EKtot = 78068.7096 EPtot = -396277.4958 BOND = 1369.7170 ANGLE = 3626.5027 DIHED = 5406.1523 1-4 NB = 1805.7915 1-4 EEL = 24375.3196 VDWAALS = 52231.7291 EELEC = -485092.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 151081.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318206.9139 EKtot = 78154.2277 EPtot = -396361.1416 BOND = 1416.7257 ANGLE = 3698.3501 DIHED = 5412.8937 1-4 NB = 1779.6649 1-4 EEL = 24407.6571 VDWAALS = 52381.5150 EELEC = -485457.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6601E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 151082.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318207.4087 EKtot = 78141.1152 EPtot = -396348.5239 BOND = 1420.6182 ANGLE = 3735.6844 DIHED = 5418.9066 1-4 NB = 1755.8784 1-4 EEL = 24398.0489 VDWAALS = 52296.0130 EELEC = -485373.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 151083.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318207.4676 EKtot = 78137.9804 EPtot = -396345.4480 BOND = 1419.3978 ANGLE = 3675.6036 DIHED = 5383.4657 1-4 NB = 1799.3733 1-4 EEL = 24371.5107 VDWAALS = 52203.4469 EELEC = -485198.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 151084.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318206.0361 EKtot = 77959.9864 EPtot = -396166.0226 BOND = 1394.7040 ANGLE = 3751.7378 DIHED = 5393.1068 1-4 NB = 1781.9199 1-4 EEL = 24401.0697 VDWAALS = 52567.1952 EELEC = -485455.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 151085.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318207.0037 EKtot = 78055.3919 EPtot = -396262.3956 BOND = 1380.1212 ANGLE = 3753.3417 DIHED = 5383.7316 1-4 NB = 1767.2732 1-4 EEL = 24362.3522 VDWAALS = 52438.7992 EELEC = -485348.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 151086.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318206.0525 EKtot = 77963.5846 EPtot = -396169.6371 BOND = 1442.6348 ANGLE = 3721.5443 DIHED = 5359.9104 1-4 NB = 1759.2400 1-4 EEL = 24362.0385 VDWAALS = 52314.3750 EELEC = -485129.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 151087.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318205.9596 EKtot = 78333.7940 EPtot = -396539.7536 BOND = 1391.4666 ANGLE = 3686.5547 DIHED = 5404.1089 1-4 NB = 1793.1910 1-4 EEL = 24372.6597 VDWAALS = 52761.4663 EELEC = -485949.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 151088.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318206.3044 EKtot = 78023.6281 EPtot = -396229.9325 BOND = 1346.0666 ANGLE = 3738.8211 DIHED = 5324.2295 1-4 NB = 1784.1508 1-4 EEL = 24437.3544 VDWAALS = 51949.7686 EELEC = -484810.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 151089.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318208.2631 EKtot = 78319.9746 EPtot = -396528.2376 BOND = 1346.6516 ANGLE = 3694.7888 DIHED = 5320.9395 1-4 NB = 1754.3719 1-4 EEL = 24361.2749 VDWAALS = 52547.9629 EELEC = -485554.2273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 151090.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318205.9764 EKtot = 77948.8533 EPtot = -396154.8297 BOND = 1381.6378 ANGLE = 3714.5747 DIHED = 5369.5008 1-4 NB = 1790.6578 1-4 EEL = 24377.2968 VDWAALS = 52232.8680 EELEC = -485021.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 151091.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318205.6356 EKtot = 78071.7862 EPtot = -396277.4218 BOND = 1405.9316 ANGLE = 3673.2822 DIHED = 5398.5360 1-4 NB = 1781.6249 1-4 EEL = 24383.7469 VDWAALS = 52311.0197 EELEC = -485231.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 151092.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318206.3754 EKtot = 78048.7943 EPtot = -396255.1697 BOND = 1360.3437 ANGLE = 3705.2201 DIHED = 5405.2833 1-4 NB = 1771.7689 1-4 EEL = 24317.7040 VDWAALS = 52548.1546 EELEC = -485363.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 151093.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318204.5645 EKtot = 77681.2245 EPtot = -395885.7890 BOND = 1405.8824 ANGLE = 3709.9624 DIHED = 5395.6181 1-4 NB = 1789.8741 1-4 EEL = 24358.1535 VDWAALS = 52283.0325 EELEC = -484828.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 151094.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318206.7186 EKtot = 78272.3846 EPtot = -396479.1032 BOND = 1420.7319 ANGLE = 3712.1911 DIHED = 5391.6878 1-4 NB = 1785.3664 1-4 EEL = 24313.4717 VDWAALS = 52217.8554 EELEC = -485320.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 151095.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318206.5555 EKtot = 78104.3865 EPtot = -396310.9420 BOND = 1419.6529 ANGLE = 3564.3871 DIHED = 5441.9504 1-4 NB = 1767.6517 1-4 EEL = 24321.2381 VDWAALS = 52521.8546 EELEC = -485347.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 151096.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318208.7045 EKtot = 78419.4010 EPtot = -396628.1055 BOND = 1336.1664 ANGLE = 3613.3173 DIHED = 5444.8629 1-4 NB = 1796.5858 1-4 EEL = 24401.3174 VDWAALS = 52746.8829 EELEC = -485967.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 151097.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318207.4807 EKtot = 78256.8656 EPtot = -396464.3463 BOND = 1404.7192 ANGLE = 3788.2198 DIHED = 5378.2577 1-4 NB = 1760.6511 1-4 EEL = 24316.3772 VDWAALS = 52116.2206 EELEC = -485228.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 151098.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318206.6682 EKtot = 78055.5677 EPtot = -396262.2358 BOND = 1419.0311 ANGLE = 3652.9939 DIHED = 5368.7141 1-4 NB = 1807.8973 1-4 EEL = 24344.0924 VDWAALS = 52026.6543 EELEC = -484881.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 151099.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318206.0407 EKtot = 78102.2057 EPtot = -396308.2464 BOND = 1332.8228 ANGLE = 3673.1552 DIHED = 5408.8316 1-4 NB = 1830.7741 1-4 EEL = 24382.0774 VDWAALS = 52845.2153 EELEC = -485781.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 151100.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318205.4497 EKtot = 77844.8800 EPtot = -396050.3297 BOND = 1397.5695 ANGLE = 3635.4864 DIHED = 5389.0209 1-4 NB = 1827.4754 1-4 EEL = 24335.2879 VDWAALS = 52735.0012 EELEC = -485370.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 151101.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318205.6728 EKtot = 78213.2048 EPtot = -396418.8777 BOND = 1388.0272 ANGLE = 3729.3805 DIHED = 5398.3946 1-4 NB = 1766.0865 1-4 EEL = 24330.1748 VDWAALS = 52828.7077 EELEC = -485859.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 151102.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318206.8155 EKtot = 78077.2650 EPtot = -396284.0805 BOND = 1380.4377 ANGLE = 3602.1789 DIHED = 5369.5965 1-4 NB = 1795.7313 1-4 EEL = 24401.8368 VDWAALS = 53054.5197 EELEC = -485888.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 151103.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318206.0955 EKtot = 77976.5500 EPtot = -396182.6455 BOND = 1383.8232 ANGLE = 3745.8953 DIHED = 5410.3796 1-4 NB = 1807.4792 1-4 EEL = 24375.1614 VDWAALS = 52290.0040 EELEC = -485195.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 151104.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318205.8174 EKtot = 78181.1531 EPtot = -396386.9705 BOND = 1432.3298 ANGLE = 3682.2915 DIHED = 5353.7926 1-4 NB = 1788.5652 1-4 EEL = 24370.1529 VDWAALS = 52822.2238 EELEC = -485836.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 151105.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318205.9625 EKtot = 78071.5457 EPtot = -396277.5082 BOND = 1397.3890 ANGLE = 3702.8867 DIHED = 5364.0968 1-4 NB = 1764.2268 1-4 EEL = 24317.8748 VDWAALS = 52523.6332 EELEC = -485347.6155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 151106.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318206.9999 EKtot = 78312.6995 EPtot = -396519.6993 BOND = 1406.0934 ANGLE = 3735.0123 DIHED = 5378.2215 1-4 NB = 1784.9718 1-4 EEL = 24362.4120 VDWAALS = 52744.4981 EELEC = -485930.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 151107.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -318208.5419 EKtot = 78657.7960 EPtot = -396866.3379 BOND = 1419.3304 ANGLE = 3640.0711 DIHED = 5423.7400 1-4 NB = 1820.0229 1-4 EEL = 24389.7534 VDWAALS = 52246.1206 EELEC = -485805.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 151108.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318205.5926 EKtot = 77879.0845 EPtot = -396084.6771 BOND = 1419.0513 ANGLE = 3725.0681 DIHED = 5369.2427 1-4 NB = 1780.1324 1-4 EEL = 24360.8233 VDWAALS = 52214.4915 EELEC = -484953.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 151109.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318207.9547 EKtot = 78072.6743 EPtot = -396280.6290 BOND = 1442.6401 ANGLE = 3732.5036 DIHED = 5367.8165 1-4 NB = 1782.3869 1-4 EEL = 24277.2478 VDWAALS = 51721.8158 EELEC = -484605.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 151110.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318207.8944 EKtot = 78144.9739 EPtot = -396352.8682 BOND = 1364.6471 ANGLE = 3726.3461 DIHED = 5383.2704 1-4 NB = 1786.0676 1-4 EEL = 24390.0878 VDWAALS = 52601.6793 EELEC = -485604.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 151111.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318208.4733 EKtot = 78069.1575 EPtot = -396277.6307 BOND = 1408.8743 ANGLE = 3715.2863 DIHED = 5374.6259 1-4 NB = 1759.3969 1-4 EEL = 24355.4791 VDWAALS = 52025.8658 EELEC = -484917.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 151112.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318207.1613 EKtot = 78208.5783 EPtot = -396415.7396 BOND = 1378.6302 ANGLE = 3704.7981 DIHED = 5444.2392 1-4 NB = 1767.2199 1-4 EEL = 24332.3778 VDWAALS = 52606.4315 EELEC = -485649.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 151113.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318206.6635 EKtot = 78120.3278 EPtot = -396326.9914 BOND = 1350.5305 ANGLE = 3681.1337 DIHED = 5398.3835 1-4 NB = 1819.4037 1-4 EEL = 24482.4757 VDWAALS = 52378.5025 EELEC = -485437.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 151114.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318206.8967 EKtot = 78383.6902 EPtot = -396590.5869 BOND = 1360.8569 ANGLE = 3775.4392 DIHED = 5399.7382 1-4 NB = 1808.6679 1-4 EEL = 24387.5106 VDWAALS = 52430.1808 EELEC = -485752.9805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 151115.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318205.4081 EKtot = 77920.9882 EPtot = -396126.3962 BOND = 1417.5191 ANGLE = 3710.5006 DIHED = 5370.5801 1-4 NB = 1771.3472 1-4 EEL = 24403.4350 VDWAALS = 52406.3830 EELEC = -485206.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 151116.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318207.6077 EKtot = 77855.0833 EPtot = -396062.6911 BOND = 1371.3238 ANGLE = 3657.4910 DIHED = 5402.9221 1-4 NB = 1792.8421 1-4 EEL = 24367.5638 VDWAALS = 52518.6792 EELEC = -485173.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 151117.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318206.5446 EKtot = 77956.2761 EPtot = -396162.8206 BOND = 1412.9128 ANGLE = 3755.4221 DIHED = 5366.2130 1-4 NB = 1760.5907 1-4 EEL = 24357.3101 VDWAALS = 52924.6127 EELEC = -485739.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 151118.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318207.1795 EKtot = 78038.5661 EPtot = -396245.7456 BOND = 1364.7209 ANGLE = 3700.8006 DIHED = 5406.4426 1-4 NB = 1793.7191 1-4 EEL = 24453.2703 VDWAALS = 52683.0331 EELEC = -485647.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 151119.000 TEMP(K) = 299.17 PRESS = 0.0 Etot = -318206.5996 EKtot = 77483.2698 EPtot = -395689.8694 BOND = 1380.0165 ANGLE = 3667.5024 DIHED = 5396.3983 1-4 NB = 1791.9743 1-4 EEL = 24439.5918 VDWAALS = 52168.4716 EELEC = -484533.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 151120.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318206.2395 EKtot = 77876.0591 EPtot = -396082.2987 BOND = 1367.4470 ANGLE = 3691.0542 DIHED = 5406.2090 1-4 NB = 1809.4934 1-4 EEL = 24306.3018 VDWAALS = 52352.4243 EELEC = -485015.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 151121.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318205.6250 EKtot = 78336.9079 EPtot = -396542.5330 BOND = 1384.0602 ANGLE = 3670.3034 DIHED = 5357.0286 1-4 NB = 1793.0297 1-4 EEL = 24397.5801 VDWAALS = 52405.0926 EELEC = -485549.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 151122.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318206.6932 EKtot = 78105.3321 EPtot = -396312.0253 BOND = 1415.2981 ANGLE = 3676.0091 DIHED = 5386.6130 1-4 NB = 1779.3847 1-4 EEL = 24431.9795 VDWAALS = 52774.3271 EELEC = -485775.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 151123.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318207.7882 EKtot = 78059.8762 EPtot = -396267.6644 BOND = 1401.3496 ANGLE = 3732.4686 DIHED = 5399.6356 1-4 NB = 1768.8072 1-4 EEL = 24366.7452 VDWAALS = 52896.5660 EELEC = -485833.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 151124.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318207.9478 EKtot = 78062.0370 EPtot = -396269.9848 BOND = 1414.5946 ANGLE = 3693.9055 DIHED = 5355.8720 1-4 NB = 1770.7078 1-4 EEL = 24367.7633 VDWAALS = 52775.9304 EELEC = -485648.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 151125.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318206.5035 EKtot = 78266.3197 EPtot = -396472.8232 BOND = 1420.6324 ANGLE = 3773.0812 DIHED = 5347.2030 1-4 NB = 1764.2725 1-4 EEL = 24342.2880 VDWAALS = 52376.7861 EELEC = -485497.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 151126.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318208.3804 EKtot = 78446.1201 EPtot = -396654.5005 BOND = 1397.0562 ANGLE = 3753.1925 DIHED = 5382.7266 1-4 NB = 1755.7715 1-4 EEL = 24328.4836 VDWAALS = 52172.3136 EELEC = -485444.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 151127.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318207.8578 EKtot = 78268.2843 EPtot = -396476.1421 BOND = 1380.6948 ANGLE = 3673.6879 DIHED = 5356.7774 1-4 NB = 1791.0355 1-4 EEL = 24408.3061 VDWAALS = 52287.5886 EELEC = -485374.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 151128.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318208.4419 EKtot = 78133.6097 EPtot = -396342.0516 BOND = 1374.5312 ANGLE = 3641.1172 DIHED = 5363.9028 1-4 NB = 1808.3225 1-4 EEL = 24393.0039 VDWAALS = 52669.0574 EELEC = -485591.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 151129.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318208.0169 EKtot = 78291.5204 EPtot = -396499.5373 BOND = 1406.1265 ANGLE = 3659.5343 DIHED = 5371.9590 1-4 NB = 1782.3273 1-4 EEL = 24358.2660 VDWAALS = 52598.4825 EELEC = -485676.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 151130.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318206.6358 EKtot = 77900.8140 EPtot = -396107.4498 BOND = 1322.5946 ANGLE = 3754.7803 DIHED = 5320.4976 1-4 NB = 1815.0687 1-4 EEL = 24411.0560 VDWAALS = 51888.8176 EELEC = -484620.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5959E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 151131.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318206.1176 EKtot = 77857.7285 EPtot = -396063.8461 BOND = 1375.8866 ANGLE = 3640.6552 DIHED = 5402.9394 1-4 NB = 1808.7687 1-4 EEL = 24379.0164 VDWAALS = 52472.3817 EELEC = -485143.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 151132.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318207.4996 EKtot = 77867.3467 EPtot = -396074.8463 BOND = 1404.5432 ANGLE = 3663.3530 DIHED = 5363.7154 1-4 NB = 1789.0913 1-4 EEL = 24357.1289 VDWAALS = 52364.4330 EELEC = -485017.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 151133.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318207.6159 EKtot = 78390.0299 EPtot = -396597.6459 BOND = 1437.7460 ANGLE = 3682.1814 DIHED = 5379.2075 1-4 NB = 1778.1677 1-4 EEL = 24390.9844 VDWAALS = 53069.3295 EELEC = -486335.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 151134.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318206.4518 EKtot = 78159.1412 EPtot = -396365.5930 BOND = 1417.0562 ANGLE = 3697.4268 DIHED = 5401.3738 1-4 NB = 1783.0931 1-4 EEL = 24358.6124 VDWAALS = 52768.2745 EELEC = -485791.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 151135.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318206.7988 EKtot = 78137.7474 EPtot = -396344.5462 BOND = 1378.7160 ANGLE = 3690.4050 DIHED = 5299.0921 1-4 NB = 1762.6698 1-4 EEL = 24387.6857 VDWAALS = 52686.4465 EELEC = -485549.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 151136.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318206.7927 EKtot = 77965.8583 EPtot = -396172.6510 BOND = 1348.7299 ANGLE = 3660.4441 DIHED = 5360.9383 1-4 NB = 1765.7761 1-4 EEL = 24389.0703 VDWAALS = 52478.3097 EELEC = -485175.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 151137.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318207.0800 EKtot = 78044.3938 EPtot = -396251.4737 BOND = 1319.3118 ANGLE = 3654.4728 DIHED = 5426.5210 1-4 NB = 1800.7732 1-4 EEL = 24378.3980 VDWAALS = 52513.2414 EELEC = -485344.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 151138.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318205.9522 EKtot = 78026.9332 EPtot = -396232.8854 BOND = 1412.9475 ANGLE = 3660.4262 DIHED = 5356.0074 1-4 NB = 1801.9960 1-4 EEL = 24314.5490 VDWAALS = 52665.5765 EELEC = -485444.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 151139.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318205.1540 EKtot = 77759.5275 EPtot = -395964.6815 BOND = 1347.5467 ANGLE = 3717.8089 DIHED = 5345.7972 1-4 NB = 1809.8371 1-4 EEL = 24448.2332 VDWAALS = 52289.8852 EELEC = -484923.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 151140.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318206.5704 EKtot = 78165.1381 EPtot = -396371.7085 BOND = 1338.5886 ANGLE = 3653.9520 DIHED = 5337.1509 1-4 NB = 1786.7726 1-4 EEL = 24374.5517 VDWAALS = 52842.8874 EELEC = -485705.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 151141.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318206.4407 EKtot = 78286.2728 EPtot = -396492.7135 BOND = 1356.9170 ANGLE = 3690.8760 DIHED = 5373.4720 1-4 NB = 1758.9677 1-4 EEL = 24320.2796 VDWAALS = 52430.3955 EELEC = -485423.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 151142.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318207.5885 EKtot = 78316.3513 EPtot = -396523.9398 BOND = 1379.0611 ANGLE = 3617.0832 DIHED = 5381.3636 1-4 NB = 1799.3761 1-4 EEL = 24308.8431 VDWAALS = 52749.3344 EELEC = -485759.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 151143.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318207.0360 EKtot = 78140.0986 EPtot = -396347.1346 BOND = 1423.9397 ANGLE = 3647.3621 DIHED = 5388.8851 1-4 NB = 1781.4161 1-4 EEL = 24328.2080 VDWAALS = 52004.7211 EELEC = -484921.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 151144.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318206.4410 EKtot = 77917.1709 EPtot = -396123.6120 BOND = 1395.8849 ANGLE = 3659.3563 DIHED = 5404.8121 1-4 NB = 1777.3133 1-4 EEL = 24329.6695 VDWAALS = 52082.6398 EELEC = -484773.2879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 151145.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318206.5264 EKtot = 78007.8750 EPtot = -396214.4014 BOND = 1355.9882 ANGLE = 3762.6725 DIHED = 5375.4786 1-4 NB = 1745.9005 1-4 EEL = 24330.0131 VDWAALS = 51960.8420 EELEC = -484745.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 151146.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318208.5960 EKtot = 78238.0051 EPtot = -396446.6011 BOND = 1344.5171 ANGLE = 3678.1005 DIHED = 5367.6476 1-4 NB = 1796.8177 1-4 EEL = 24288.3300 VDWAALS = 52617.2518 EELEC = -485539.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 151147.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318206.7455 EKtot = 78011.5655 EPtot = -396218.3110 BOND = 1410.8798 ANGLE = 3690.7231 DIHED = 5347.3990 1-4 NB = 1787.4742 1-4 EEL = 24332.3778 VDWAALS = 51855.4533 EELEC = -484642.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 151148.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318206.1104 EKtot = 78009.6495 EPtot = -396215.7599 BOND = 1367.6302 ANGLE = 3658.5541 DIHED = 5354.3149 1-4 NB = 1820.1839 1-4 EEL = 24403.1939 VDWAALS = 52882.3834 EELEC = -485702.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 151149.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318207.2444 EKtot = 77852.3069 EPtot = -396059.5513 BOND = 1420.9786 ANGLE = 3641.4937 DIHED = 5355.4650 1-4 NB = 1804.9985 1-4 EEL = 24355.9854 VDWAALS = 52410.9293 EELEC = -485049.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 151150.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318206.0560 EKtot = 78462.2759 EPtot = -396668.3320 BOND = 1374.7310 ANGLE = 3696.7246 DIHED = 5341.8039 1-4 NB = 1802.3207 1-4 EEL = 24413.9483 VDWAALS = 52537.8863 EELEC = -485835.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 151151.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318206.0799 EKtot = 77980.4257 EPtot = -396186.5056 BOND = 1382.8604 ANGLE = 3752.4114 DIHED = 5368.8591 1-4 NB = 1774.9475 1-4 EEL = 24334.7736 VDWAALS = 52522.3551 EELEC = -485322.7127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 151152.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318205.4005 EKtot = 78143.1935 EPtot = -396348.5940 BOND = 1372.9905 ANGLE = 3779.1510 DIHED = 5391.5713 1-4 NB = 1808.5344 1-4 EEL = 24310.9471 VDWAALS = 51796.3006 EELEC = -484808.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 151153.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318208.5080 EKtot = 78095.7768 EPtot = -396304.2848 BOND = 1340.3701 ANGLE = 3682.2510 DIHED = 5376.2231 1-4 NB = 1794.8320 1-4 EEL = 24390.2033 VDWAALS = 52585.6083 EELEC = -485473.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 151154.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318206.8472 EKtot = 77911.4997 EPtot = -396118.3469 BOND = 1342.6252 ANGLE = 3698.7688 DIHED = 5375.4786 1-4 NB = 1788.6391 1-4 EEL = 24390.9171 VDWAALS = 52290.2977 EELEC = -485005.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 151155.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318207.9008 EKtot = 78437.9224 EPtot = -396645.8232 BOND = 1382.6493 ANGLE = 3706.1263 DIHED = 5378.9643 1-4 NB = 1784.3813 1-4 EEL = 24333.6095 VDWAALS = 52614.7325 EELEC = -485846.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 151156.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318206.1362 EKtot = 77829.8584 EPtot = -396035.9946 BOND = 1335.1250 ANGLE = 3747.4161 DIHED = 5389.0575 1-4 NB = 1799.1852 1-4 EEL = 24416.6517 VDWAALS = 52332.0978 EELEC = -485055.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 151157.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318206.6225 EKtot = 78106.6186 EPtot = -396313.2411 BOND = 1380.1858 ANGLE = 3732.9645 DIHED = 5394.2340 1-4 NB = 1777.8339 1-4 EEL = 24400.2743 VDWAALS = 52916.8041 EELEC = -485915.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 151158.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318206.7026 EKtot = 78059.0997 EPtot = -396265.8023 BOND = 1398.5831 ANGLE = 3729.1543 DIHED = 5338.9972 1-4 NB = 1786.1190 1-4 EEL = 24397.8322 VDWAALS = 52794.8527 EELEC = -485711.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 151159.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318206.2758 EKtot = 77897.6270 EPtot = -396103.9028 BOND = 1396.3846 ANGLE = 3764.9084 DIHED = 5360.7609 1-4 NB = 1777.5059 1-4 EEL = 24367.5741 VDWAALS = 52412.3581 EELEC = -485183.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 151160.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318205.3516 EKtot = 77729.4515 EPtot = -395934.8031 BOND = 1399.2123 ANGLE = 3690.6404 DIHED = 5427.2826 1-4 NB = 1785.6875 1-4 EEL = 24350.6480 VDWAALS = 51819.8640 EELEC = -484408.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 151161.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318207.6755 EKtot = 78036.6567 EPtot = -396244.3322 BOND = 1379.2219 ANGLE = 3704.6625 DIHED = 5344.4684 1-4 NB = 1775.5519 1-4 EEL = 24372.6792 VDWAALS = 52260.2712 EELEC = -485081.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 151162.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318206.2580 EKtot = 77931.6635 EPtot = -396137.9215 BOND = 1391.2328 ANGLE = 3727.2039 DIHED = 5343.6002 1-4 NB = 1764.4237 1-4 EEL = 24346.3562 VDWAALS = 52464.0722 EELEC = -485174.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 151163.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318206.5199 EKtot = 78099.1616 EPtot = -396305.6815 BOND = 1426.8186 ANGLE = 3714.7662 DIHED = 5370.6220 1-4 NB = 1814.7104 1-4 EEL = 24355.8256 VDWAALS = 52800.1031 EELEC = -485788.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 151164.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318205.2504 EKtot = 77807.1758 EPtot = -396012.4263 BOND = 1378.0220 ANGLE = 3756.2085 DIHED = 5361.9162 1-4 NB = 1797.1369 1-4 EEL = 24386.0531 VDWAALS = 52844.4764 EELEC = -485536.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 151165.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318206.3581 EKtot = 77890.2895 EPtot = -396096.6476 BOND = 1407.8435 ANGLE = 3733.0022 DIHED = 5380.8330 1-4 NB = 1773.4675 1-4 EEL = 24302.5008 VDWAALS = 52778.9098 EELEC = -485473.2045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 151166.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318206.6108 EKtot = 78510.5573 EPtot = -396717.1681 BOND = 1409.7874 ANGLE = 3613.7000 DIHED = 5377.6374 1-4 NB = 1794.5577 1-4 EEL = 24407.9279 VDWAALS = 52145.9497 EELEC = -485466.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 151167.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318206.4629 EKtot = 77754.5979 EPtot = -395961.0608 BOND = 1399.5753 ANGLE = 3754.5746 DIHED = 5368.6570 1-4 NB = 1769.9365 1-4 EEL = 24301.4555 VDWAALS = 52288.9185 EELEC = -484844.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 151168.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318206.4955 EKtot = 78168.2330 EPtot = -396374.7285 BOND = 1422.5134 ANGLE = 3728.8942 DIHED = 5354.8565 1-4 NB = 1793.8227 1-4 EEL = 24422.6893 VDWAALS = 52719.1477 EELEC = -485816.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 151169.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318206.0402 EKtot = 78179.4347 EPtot = -396385.4749 BOND = 1382.1820 ANGLE = 3713.0528 DIHED = 5384.2492 1-4 NB = 1784.2425 1-4 EEL = 24351.3938 VDWAALS = 52616.5787 EELEC = -485617.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 151170.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318207.1317 EKtot = 77893.6992 EPtot = -396100.8308 BOND = 1386.9650 ANGLE = 3694.3986 DIHED = 5360.1906 1-4 NB = 1818.6512 1-4 EEL = 24380.5692 VDWAALS = 52186.8849 EELEC = -484928.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 151171.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318206.6636 EKtot = 77969.9134 EPtot = -396176.5770 BOND = 1390.9979 ANGLE = 3782.6888 DIHED = 5401.4390 1-4 NB = 1759.3427 1-4 EEL = 24354.1884 VDWAALS = 52139.2111 EELEC = -485004.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 151172.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318206.7957 EKtot = 78223.1828 EPtot = -396429.9784 BOND = 1386.5273 ANGLE = 3739.1533 DIHED = 5397.4419 1-4 NB = 1815.5186 1-4 EEL = 24467.1080 VDWAALS = 52365.1812 EELEC = -485600.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 151173.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318207.5989 EKtot = 78287.2000 EPtot = -396494.7989 BOND = 1390.5270 ANGLE = 3748.2089 DIHED = 5338.5085 1-4 NB = 1783.3330 1-4 EEL = 24409.9286 VDWAALS = 52815.9103 EELEC = -485981.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 151174.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318209.0767 EKtot = 78048.9244 EPtot = -396258.0012 BOND = 1388.7929 ANGLE = 3636.6777 DIHED = 5368.9852 1-4 NB = 1810.5128 1-4 EEL = 24414.0080 VDWAALS = 51856.9374 EELEC = -484733.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 151175.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318207.2036 EKtot = 78041.5757 EPtot = -396248.7793 BOND = 1366.0614 ANGLE = 3740.6773 DIHED = 5403.9240 1-4 NB = 1786.7606 1-4 EEL = 24395.6429 VDWAALS = 52395.4425 EELEC = -485337.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 151176.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318208.1996 EKtot = 78098.8247 EPtot = -396307.0242 BOND = 1415.4898 ANGLE = 3739.8511 DIHED = 5383.5916 1-4 NB = 1777.1671 1-4 EEL = 24357.1675 VDWAALS = 53050.8041 EELEC = -486031.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 151177.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318208.1716 EKtot = 78257.9703 EPtot = -396466.1420 BOND = 1398.1368 ANGLE = 3735.6522 DIHED = 5411.1055 1-4 NB = 1804.6807 1-4 EEL = 24376.0276 VDWAALS = 52199.9899 EELEC = -485391.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 151178.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318207.7720 EKtot = 78172.3748 EPtot = -396380.1468 BOND = 1362.0925 ANGLE = 3637.7319 DIHED = 5405.1696 1-4 NB = 1807.7215 1-4 EEL = 24404.6248 VDWAALS = 52559.1286 EELEC = -485556.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 151179.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318209.1113 EKtot = 78199.6762 EPtot = -396408.7875 BOND = 1392.8714 ANGLE = 3672.9603 DIHED = 5390.1889 1-4 NB = 1814.2703 1-4 EEL = 24432.2673 VDWAALS = 52456.1609 EELEC = -485567.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 151180.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318207.8972 EKtot = 77947.9741 EPtot = -396155.8713 BOND = 1389.8560 ANGLE = 3764.6694 DIHED = 5401.7786 1-4 NB = 1784.0297 1-4 EEL = 24359.8404 VDWAALS = 52732.1716 EELEC = -485588.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 151181.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318206.9757 EKtot = 77924.4241 EPtot = -396131.3998 BOND = 1406.8766 ANGLE = 3714.0581 DIHED = 5403.5453 1-4 NB = 1782.3240 1-4 EEL = 24350.2362 VDWAALS = 52077.3831 EELEC = -484865.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 151182.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318206.9371 EKtot = 78083.3611 EPtot = -396290.2982 BOND = 1367.3023 ANGLE = 3713.0831 DIHED = 5332.0050 1-4 NB = 1811.8793 1-4 EEL = 24418.8742 VDWAALS = 52334.4930 EELEC = -485267.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 151183.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318206.6441 EKtot = 77907.2919 EPtot = -396113.9360 BOND = 1363.6707 ANGLE = 3724.6838 DIHED = 5361.7526 1-4 NB = 1801.0435 1-4 EEL = 24428.5950 VDWAALS = 52062.4072 EELEC = -484856.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 151184.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318208.3380 EKtot = 78038.2193 EPtot = -396246.5573 BOND = 1366.2609 ANGLE = 3750.5405 DIHED = 5372.3599 1-4 NB = 1779.4017 1-4 EEL = 24402.7072 VDWAALS = 52786.7995 EELEC = -485704.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 151185.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318206.4283 EKtot = 77983.5716 EPtot = -396189.9998 BOND = 1416.6651 ANGLE = 3747.5100 DIHED = 5362.5711 1-4 NB = 1773.0163 1-4 EEL = 24354.8329 VDWAALS = 52188.2553 EELEC = -485032.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 151186.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318208.6679 EKtot = 78125.6937 EPtot = -396334.3616 BOND = 1395.2140 ANGLE = 3689.9162 DIHED = 5381.5975 1-4 NB = 1775.2443 1-4 EEL = 24372.9274 VDWAALS = 52751.1889 EELEC = -485700.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 151187.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318208.1874 EKtot = 78353.6225 EPtot = -396561.8099 BOND = 1370.0673 ANGLE = 3724.0245 DIHED = 5380.9538 1-4 NB = 1761.4724 1-4 EEL = 24362.1535 VDWAALS = 52519.7218 EELEC = -485680.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 151188.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318205.9028 EKtot = 77671.8331 EPtot = -395877.7359 BOND = 1392.7046 ANGLE = 3728.7200 DIHED = 5362.8276 1-4 NB = 1783.7902 1-4 EEL = 24406.5482 VDWAALS = 52021.4258 EELEC = -484573.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 151189.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318208.0360 EKtot = 77969.9992 EPtot = -396178.0352 BOND = 1372.7264 ANGLE = 3711.6879 DIHED = 5397.8443 1-4 NB = 1796.3596 1-4 EEL = 24409.0878 VDWAALS = 51731.2116 EELEC = -484596.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 151190.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318210.1053 EKtot = 78264.3903 EPtot = -396474.4956 BOND = 1363.9850 ANGLE = 3667.6428 DIHED = 5368.3155 1-4 NB = 1792.8747 1-4 EEL = 24357.0095 VDWAALS = 52549.1410 EELEC = -485573.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 151191.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318206.6924 EKtot = 77883.1091 EPtot = -396089.8015 BOND = 1374.4521 ANGLE = 3732.8170 DIHED = 5367.7353 1-4 NB = 1779.6781 1-4 EEL = 24382.9525 VDWAALS = 52528.3293 EELEC = -485255.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 151192.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318206.9981 EKtot = 78141.7184 EPtot = -396348.7164 BOND = 1406.4261 ANGLE = 3661.0317 DIHED = 5357.2465 1-4 NB = 1771.5339 1-4 EEL = 24378.3611 VDWAALS = 52484.2776 EELEC = -485407.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 151193.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318206.7361 EKtot = 78046.2042 EPtot = -396252.9403 BOND = 1431.3841 ANGLE = 3719.4903 DIHED = 5357.0902 1-4 NB = 1794.9198 1-4 EEL = 24418.1103 VDWAALS = 52197.9328 EELEC = -485171.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 151194.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318208.1919 EKtot = 78161.3751 EPtot = -396369.5669 BOND = 1375.0577 ANGLE = 3753.0861 DIHED = 5365.3663 1-4 NB = 1786.2484 1-4 EEL = 24362.9120 VDWAALS = 52726.1326 EELEC = -485738.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 151195.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318207.4035 EKtot = 77986.0901 EPtot = -396193.4936 BOND = 1357.5034 ANGLE = 3733.0080 DIHED = 5386.5973 1-4 NB = 1805.7330 1-4 EEL = 24393.5399 VDWAALS = 52726.2859 EELEC = -485596.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 151196.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318206.4986 EKtot = 78147.1671 EPtot = -396353.6657 BOND = 1413.7527 ANGLE = 3654.7586 DIHED = 5414.8896 1-4 NB = 1797.7808 1-4 EEL = 24347.2955 VDWAALS = 52247.1627 EELEC = -485229.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 151197.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318206.5393 EKtot = 78372.6036 EPtot = -396579.1430 BOND = 1390.2590 ANGLE = 3744.5038 DIHED = 5366.1793 1-4 NB = 1783.2485 1-4 EEL = 24349.2116 VDWAALS = 52229.5626 EELEC = -485442.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 151198.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -318206.4756 EKtot = 77587.1542 EPtot = -395793.6297 BOND = 1456.6979 ANGLE = 3683.1243 DIHED = 5403.0303 1-4 NB = 1777.4649 1-4 EEL = 24446.5911 VDWAALS = 52100.9484 EELEC = -484661.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 151199.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318206.8600 EKtot = 77930.6000 EPtot = -396137.4600 BOND = 1364.3197 ANGLE = 3715.2895 DIHED = 5355.9505 1-4 NB = 1819.1546 1-4 EEL = 24423.4048 VDWAALS = 52721.0065 EELEC = -485536.5855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 151200.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318207.3356 EKtot = 78245.4977 EPtot = -396452.8332 BOND = 1401.3235 ANGLE = 3748.7201 DIHED = 5381.1322 1-4 NB = 1765.4046 1-4 EEL = 24403.1237 VDWAALS = 52339.0376 EELEC = -485491.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 151201.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318206.6935 EKtot = 77683.8100 EPtot = -395890.5035 BOND = 1404.3286 ANGLE = 3725.8790 DIHED = 5344.2815 1-4 NB = 1789.2949 1-4 EEL = 24332.2629 VDWAALS = 52324.2929 EELEC = -484810.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 151202.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318207.1734 EKtot = 77824.6652 EPtot = -396031.8386 BOND = 1482.9263 ANGLE = 3669.7355 DIHED = 5371.3754 1-4 NB = 1799.4760 1-4 EEL = 24404.5321 VDWAALS = 51966.8840 EELEC = -484726.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 151203.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318208.2206 EKtot = 78157.5503 EPtot = -396365.7710 BOND = 1447.1280 ANGLE = 3648.5095 DIHED = 5358.6454 1-4 NB = 1786.8641 1-4 EEL = 24369.6696 VDWAALS = 52323.4819 EELEC = -485300.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 151204.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318206.9382 EKtot = 77925.9074 EPtot = -396132.8456 BOND = 1390.4707 ANGLE = 3709.7008 DIHED = 5384.8969 1-4 NB = 1806.3677 1-4 EEL = 24351.9829 VDWAALS = 52371.8219 EELEC = -485148.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 151205.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318207.9315 EKtot = 78195.6947 EPtot = -396403.6261 BOND = 1418.0356 ANGLE = 3755.5227 DIHED = 5358.0675 1-4 NB = 1787.7842 1-4 EEL = 24409.5796 VDWAALS = 52436.5832 EELEC = -485569.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 151206.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318206.8095 EKtot = 78290.2785 EPtot = -396497.0879 BOND = 1372.1258 ANGLE = 3729.4206 DIHED = 5356.1940 1-4 NB = 1824.6131 1-4 EEL = 24460.2666 VDWAALS = 52376.9773 EELEC = -485616.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 151207.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318206.2477 EKtot = 78181.0018 EPtot = -396387.2495 BOND = 1457.4398 ANGLE = 3704.5526 DIHED = 5406.1904 1-4 NB = 1800.0695 1-4 EEL = 24397.4314 VDWAALS = 52704.6904 EELEC = -485857.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 151208.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318207.9084 EKtot = 78104.1762 EPtot = -396312.0845 BOND = 1413.3520 ANGLE = 3704.1075 DIHED = 5426.3239 1-4 NB = 1819.9547 1-4 EEL = 24413.4222 VDWAALS = 51973.9425 EELEC = -485063.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 151209.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318208.8054 EKtot = 78101.8781 EPtot = -396310.6835 BOND = 1391.5774 ANGLE = 3652.9478 DIHED = 5359.5222 1-4 NB = 1784.6999 1-4 EEL = 24413.4123 VDWAALS = 52560.4277 EELEC = -485473.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 151210.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318207.6655 EKtot = 78127.9546 EPtot = -396335.6201 BOND = 1444.8795 ANGLE = 3681.6017 DIHED = 5357.0570 1-4 NB = 1787.9363 1-4 EEL = 24396.6608 VDWAALS = 52488.8683 EELEC = -485492.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 151211.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318208.3505 EKtot = 78164.8938 EPtot = -396373.2443 BOND = 1403.9041 ANGLE = 3677.6396 DIHED = 5357.1258 1-4 NB = 1803.1200 1-4 EEL = 24421.7739 VDWAALS = 52887.2016 EELEC = -485924.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 151212.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318208.8528 EKtot = 78253.3863 EPtot = -396462.2391 BOND = 1404.5535 ANGLE = 3734.4398 DIHED = 5345.7375 1-4 NB = 1814.5489 1-4 EEL = 24441.3002 VDWAALS = 52373.3866 EELEC = -485576.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 151213.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318206.1189 EKtot = 77954.0846 EPtot = -396160.2036 BOND = 1420.2036 ANGLE = 3678.8183 DIHED = 5374.5793 1-4 NB = 1777.5290 1-4 EEL = 24351.1985 VDWAALS = 52972.7712 EELEC = -485735.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 151214.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318207.3068 EKtot = 78177.7996 EPtot = -396385.1064 BOND = 1404.4114 ANGLE = 3678.1588 DIHED = 5404.5970 1-4 NB = 1789.7850 1-4 EEL = 24439.0810 VDWAALS = 52631.3973 EELEC = -485732.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 151215.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318207.0171 EKtot = 78227.0523 EPtot = -396434.0693 BOND = 1442.0030 ANGLE = 3696.6804 DIHED = 5394.3441 1-4 NB = 1766.3321 1-4 EEL = 24341.5389 VDWAALS = 52441.8751 EELEC = -485516.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 151216.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318209.2077 EKtot = 78144.9459 EPtot = -396354.1536 BOND = 1352.0156 ANGLE = 3700.8751 DIHED = 5389.1704 1-4 NB = 1787.1872 1-4 EEL = 24413.7708 VDWAALS = 52062.3196 EELEC = -485059.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 151217.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318208.1456 EKtot = 78178.9992 EPtot = -396387.1448 BOND = 1393.2236 ANGLE = 3792.4201 DIHED = 5372.5606 1-4 NB = 1773.6766 1-4 EEL = 24388.5201 VDWAALS = 52434.3067 EELEC = -485541.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 151218.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318206.2238 EKtot = 78479.7810 EPtot = -396686.0048 BOND = 1375.1521 ANGLE = 3780.9236 DIHED = 5341.4692 1-4 NB = 1787.1609 1-4 EEL = 24371.4948 VDWAALS = 52292.5587 EELEC = -485634.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 151219.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318206.8690 EKtot = 77804.6026 EPtot = -396011.4716 BOND = 1390.3746 ANGLE = 3804.1673 DIHED = 5371.1474 1-4 NB = 1773.8952 1-4 EEL = 24402.7217 VDWAALS = 52330.7480 EELEC = -485084.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 151220.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318207.2799 EKtot = 78359.0173 EPtot = -396566.2972 BOND = 1422.1002 ANGLE = 3735.7221 DIHED = 5338.6231 1-4 NB = 1811.4779 1-4 EEL = 24381.3937 VDWAALS = 52608.9326 EELEC = -485864.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 151221.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318208.4938 EKtot = 77931.7964 EPtot = -396140.2902 BOND = 1329.2637 ANGLE = 3696.4125 DIHED = 5382.2425 1-4 NB = 1824.2479 1-4 EEL = 24427.8025 VDWAALS = 52316.7536 EELEC = -485117.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 151222.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318207.3185 EKtot = 77851.7196 EPtot = -396059.0381 BOND = 1359.3021 ANGLE = 3742.0063 DIHED = 5396.0987 1-4 NB = 1800.6297 1-4 EEL = 24426.6636 VDWAALS = 52599.2595 EELEC = -485382.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 151223.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318208.8441 EKtot = 78228.9593 EPtot = -396437.8034 BOND = 1379.5567 ANGLE = 3740.0338 DIHED = 5384.9911 1-4 NB = 1817.1935 1-4 EEL = 24377.8450 VDWAALS = 52146.0980 EELEC = -485283.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 151224.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318207.1573 EKtot = 77859.8293 EPtot = -396066.9866 BOND = 1410.4734 ANGLE = 3731.7772 DIHED = 5401.2573 1-4 NB = 1792.0784 1-4 EEL = 24523.5560 VDWAALS = 52948.6060 EELEC = -485874.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 151225.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318206.5645 EKtot = 77813.1412 EPtot = -396019.7056 BOND = 1405.2829 ANGLE = 3718.5616 DIHED = 5415.4912 1-4 NB = 1810.3123 1-4 EEL = 24392.0316 VDWAALS = 52151.6318 EELEC = -484913.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 151226.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318207.7043 EKtot = 78230.1940 EPtot = -396437.8983 BOND = 1401.7136 ANGLE = 3700.4815 DIHED = 5389.2246 1-4 NB = 1791.8579 1-4 EEL = 24328.4168 VDWAALS = 52515.1094 EELEC = -485564.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 151227.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318208.2893 EKtot = 78474.4882 EPtot = -396682.7775 BOND = 1377.8956 ANGLE = 3698.3461 DIHED = 5400.4979 1-4 NB = 1800.2984 1-4 EEL = 24437.7949 VDWAALS = 52246.4138 EELEC = -485644.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 151228.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318208.3925 EKtot = 78119.4024 EPtot = -396327.7949 BOND = 1410.2555 ANGLE = 3642.2080 DIHED = 5352.8697 1-4 NB = 1783.4156 1-4 EEL = 24378.4087 VDWAALS = 52385.5459 EELEC = -485280.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 151229.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318207.1790 EKtot = 78282.7422 EPtot = -396489.9212 BOND = 1370.9183 ANGLE = 3719.5814 DIHED = 5380.9946 1-4 NB = 1776.4739 1-4 EEL = 24332.6423 VDWAALS = 52668.2423 EELEC = -485738.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 151230.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318205.8506 EKtot = 78003.3917 EPtot = -396209.2423 BOND = 1383.4966 ANGLE = 3657.7753 DIHED = 5367.9080 1-4 NB = 1773.8855 1-4 EEL = 24319.3453 VDWAALS = 51980.0167 EELEC = -484691.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 151231.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318207.8436 EKtot = 78100.8725 EPtot = -396308.7160 BOND = 1384.7879 ANGLE = 3733.3780 DIHED = 5382.2704 1-4 NB = 1779.5140 1-4 EEL = 24319.8017 VDWAALS = 52956.9848 EELEC = -485865.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 151232.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318208.1544 EKtot = 78134.8782 EPtot = -396343.0327 BOND = 1378.5213 ANGLE = 3709.7141 DIHED = 5358.5630 1-4 NB = 1797.8748 1-4 EEL = 24362.3485 VDWAALS = 52527.8410 EELEC = -485477.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 151233.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318208.4346 EKtot = 78141.2181 EPtot = -396349.6526 BOND = 1382.2798 ANGLE = 3684.8075 DIHED = 5362.7436 1-4 NB = 1780.1265 1-4 EEL = 24307.9540 VDWAALS = 52074.0293 EELEC = -484941.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 151234.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318208.1221 EKtot = 78213.2433 EPtot = -396421.3654 BOND = 1449.7004 ANGLE = 3628.8729 DIHED = 5363.6710 1-4 NB = 1775.9965 1-4 EEL = 24379.6768 VDWAALS = 52543.7646 EELEC = -485563.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 151235.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318208.5931 EKtot = 78523.1618 EPtot = -396731.7549 BOND = 1399.8644 ANGLE = 3708.5771 DIHED = 5385.6766 1-4 NB = 1773.3522 1-4 EEL = 24375.2642 VDWAALS = 52426.5059 EELEC = -485800.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 151236.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318206.8051 EKtot = 78066.1939 EPtot = -396272.9989 BOND = 1394.5522 ANGLE = 3667.7036 DIHED = 5370.6419 1-4 NB = 1764.2193 1-4 EEL = 24362.0358 VDWAALS = 52624.9797 EELEC = -485457.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 151237.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318207.2059 EKtot = 78250.3264 EPtot = -396457.5323 BOND = 1370.9445 ANGLE = 3729.1840 DIHED = 5376.9391 1-4 NB = 1800.0835 1-4 EEL = 24467.2195 VDWAALS = 52426.5055 EELEC = -485628.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 151238.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318206.4445 EKtot = 78077.2160 EPtot = -396283.6605 BOND = 1428.8511 ANGLE = 3636.0263 DIHED = 5381.1594 1-4 NB = 1754.0562 1-4 EEL = 24377.3222 VDWAALS = 52511.7084 EELEC = -485372.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 151239.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318207.5675 EKtot = 77877.0197 EPtot = -396084.5871 BOND = 1402.8073 ANGLE = 3665.1215 DIHED = 5401.8263 1-4 NB = 1802.0086 1-4 EEL = 24453.2458 VDWAALS = 52424.6716 EELEC = -485234.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 151240.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318207.4593 EKtot = 77973.9287 EPtot = -396181.3880 BOND = 1352.1997 ANGLE = 3684.1717 DIHED = 5415.6218 1-4 NB = 1780.4418 1-4 EEL = 24373.8119 VDWAALS = 52771.0199 EELEC = -485558.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 151241.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318208.2286 EKtot = 78010.5357 EPtot = -396218.7643 BOND = 1358.8906 ANGLE = 3649.2761 DIHED = 5358.6403 1-4 NB = 1807.2238 1-4 EEL = 24450.0880 VDWAALS = 52258.6913 EELEC = -485101.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 151242.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318206.3031 EKtot = 77848.8439 EPtot = -396055.1470 BOND = 1391.0615 ANGLE = 3646.1986 DIHED = 5364.6534 1-4 NB = 1786.1212 1-4 EEL = 24347.6561 VDWAALS = 52507.3818 EELEC = -485098.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 151243.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318207.1265 EKtot = 78068.9489 EPtot = -396276.0754 BOND = 1385.8306 ANGLE = 3663.2633 DIHED = 5361.8156 1-4 NB = 1776.4062 1-4 EEL = 24374.2551 VDWAALS = 52289.9937 EELEC = -485127.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 151244.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318207.0414 EKtot = 77858.6726 EPtot = -396065.7140 BOND = 1364.9468 ANGLE = 3749.1237 DIHED = 5350.6798 1-4 NB = 1791.8537 1-4 EEL = 24400.8604 VDWAALS = 52292.9105 EELEC = -485016.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 151245.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318209.6207 EKtot = 78551.2191 EPtot = -396760.8399 BOND = 1385.0241 ANGLE = 3674.1866 DIHED = 5401.8140 1-4 NB = 1766.2695 1-4 EEL = 24366.1427 VDWAALS = 52566.8371 EELEC = -485921.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 151246.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318206.0644 EKtot = 78147.6581 EPtot = -396353.7225 BOND = 1382.5046 ANGLE = 3705.8243 DIHED = 5356.7323 1-4 NB = 1793.0744 1-4 EEL = 24384.0158 VDWAALS = 52496.2303 EELEC = -485472.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 151247.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318205.4127 EKtot = 77760.3277 EPtot = -395965.7404 BOND = 1363.0318 ANGLE = 3672.8668 DIHED = 5353.1520 1-4 NB = 1828.6987 1-4 EEL = 24444.2635 VDWAALS = 52479.4770 EELEC = -485107.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 151248.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318205.7450 EKtot = 78011.1566 EPtot = -396216.9016 BOND = 1393.1722 ANGLE = 3636.7898 DIHED = 5379.8375 1-4 NB = 1779.3877 1-4 EEL = 24387.6248 VDWAALS = 51776.4509 EELEC = -484570.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 151249.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318208.0188 EKtot = 78179.9548 EPtot = -396387.9736 BOND = 1376.8540 ANGLE = 3718.0206 DIHED = 5388.1922 1-4 NB = 1794.3461 1-4 EEL = 24425.3084 VDWAALS = 52914.2125 EELEC = -486004.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 151250.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318208.1635 EKtot = 78038.9144 EPtot = -396247.0779 BOND = 1351.0645 ANGLE = 3637.3265 DIHED = 5386.8447 1-4 NB = 1797.4822 1-4 EEL = 24386.0658 VDWAALS = 52208.6726 EELEC = -485014.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6926E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 151251.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318208.2513 EKtot = 78284.7883 EPtot = -396493.0396 BOND = 1364.9873 ANGLE = 3593.1117 DIHED = 5390.8150 1-4 NB = 1791.7923 1-4 EEL = 24409.3022 VDWAALS = 52008.2739 EELEC = -485051.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 151252.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318207.3357 EKtot = 77903.4313 EPtot = -396110.7670 BOND = 1395.3694 ANGLE = 3734.1110 DIHED = 5365.1730 1-4 NB = 1776.3546 1-4 EEL = 24364.5021 VDWAALS = 52437.0079 EELEC = -485183.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 151253.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318204.6176 EKtot = 78036.1197 EPtot = -396240.7373 BOND = 1352.2732 ANGLE = 3668.7950 DIHED = 5384.9931 1-4 NB = 1762.4420 1-4 EEL = 24339.5472 VDWAALS = 51670.5143 EELEC = -484419.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 151254.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318204.6533 EKtot = 77841.6586 EPtot = -396046.3119 BOND = 1396.9886 ANGLE = 3653.2661 DIHED = 5385.0217 1-4 NB = 1786.7634 1-4 EEL = 24439.3801 VDWAALS = 52454.6940 EELEC = -485162.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 151255.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318207.1128 EKtot = 78074.9090 EPtot = -396282.0218 BOND = 1353.2173 ANGLE = 3673.2530 DIHED = 5354.2391 1-4 NB = 1780.0187 1-4 EEL = 24381.0500 VDWAALS = 51987.3622 EELEC = -484811.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 151256.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318205.4930 EKtot = 78038.3382 EPtot = -396243.8312 BOND = 1415.0750 ANGLE = 3679.2022 DIHED = 5342.5668 1-4 NB = 1828.8027 1-4 EEL = 24436.5339 VDWAALS = 52137.1201 EELEC = -485083.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7249E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 151257.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318205.8492 EKtot = 78181.6974 EPtot = -396387.5466 BOND = 1395.8326 ANGLE = 3644.4873 DIHED = 5362.9067 1-4 NB = 1786.8463 1-4 EEL = 24473.9289 VDWAALS = 52478.6716 EELEC = -485530.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 151258.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318206.2139 EKtot = 78381.3995 EPtot = -396587.6135 BOND = 1404.0911 ANGLE = 3641.2646 DIHED = 5353.1934 1-4 NB = 1789.3283 1-4 EEL = 24486.0694 VDWAALS = 52740.7937 EELEC = -486002.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 151259.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318205.4411 EKtot = 77962.6175 EPtot = -396168.0586 BOND = 1361.1131 ANGLE = 3676.5559 DIHED = 5342.2475 1-4 NB = 1765.0699 1-4 EEL = 24345.6785 VDWAALS = 52165.3823 EELEC = -484824.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 151260.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318206.3626 EKtot = 78226.1128 EPtot = -396432.4754 BOND = 1353.0030 ANGLE = 3584.8411 DIHED = 5405.9101 1-4 NB = 1821.9864 1-4 EEL = 24452.7743 VDWAALS = 52304.9289 EELEC = -485355.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 151261.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318205.5828 EKtot = 78092.6687 EPtot = -396298.2516 BOND = 1395.3493 ANGLE = 3659.3275 DIHED = 5377.5960 1-4 NB = 1803.5102 1-4 EEL = 24428.9381 VDWAALS = 52307.3641 EELEC = -485270.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 151262.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318207.3765 EKtot = 78216.7617 EPtot = -396424.1382 BOND = 1349.9525 ANGLE = 3716.4994 DIHED = 5370.5130 1-4 NB = 1777.7274 1-4 EEL = 24385.7527 VDWAALS = 52487.9869 EELEC = -485512.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 151263.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318207.2523 EKtot = 78389.2590 EPtot = -396596.5113 BOND = 1370.8667 ANGLE = 3645.4106 DIHED = 5358.3707 1-4 NB = 1774.1410 1-4 EEL = 24394.8274 VDWAALS = 52666.6548 EELEC = -485806.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 151264.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318205.4556 EKtot = 77764.5051 EPtot = -395969.9607 BOND = 1347.5388 ANGLE = 3735.1278 DIHED = 5420.4959 1-4 NB = 1822.8565 1-4 EEL = 24421.5267 VDWAALS = 52594.5937 EELEC = -485312.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 151265.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318209.0055 EKtot = 78118.7404 EPtot = -396327.7458 BOND = 1341.9908 ANGLE = 3671.7385 DIHED = 5380.3653 1-4 NB = 1786.2309 1-4 EEL = 24347.9813 VDWAALS = 52871.8005 EELEC = -485727.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 151266.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318206.7781 EKtot = 78427.9296 EPtot = -396634.7077 BOND = 1338.0691 ANGLE = 3705.5046 DIHED = 5369.5420 1-4 NB = 1773.6589 1-4 EEL = 24405.8796 VDWAALS = 52750.8591 EELEC = -485978.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 151267.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318207.8164 EKtot = 78240.2089 EPtot = -396448.0253 BOND = 1348.9257 ANGLE = 3645.9969 DIHED = 5367.2274 1-4 NB = 1804.7812 1-4 EEL = 24424.4783 VDWAALS = 52200.0083 EELEC = -485239.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 151268.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318207.2908 EKtot = 77907.7804 EPtot = -396115.0712 BOND = 1386.8013 ANGLE = 3644.1130 DIHED = 5375.9052 1-4 NB = 1748.5271 1-4 EEL = 24372.4703 VDWAALS = 53115.2939 EELEC = -485758.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 151269.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318205.9355 EKtot = 77655.9317 EPtot = -395861.8671 BOND = 1414.5934 ANGLE = 3762.7210 DIHED = 5336.0359 1-4 NB = 1765.1027 1-4 EEL = 24348.4255 VDWAALS = 52741.4087 EELEC = -485230.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 151270.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318206.8674 EKtot = 78273.1417 EPtot = -396480.0091 BOND = 1347.3728 ANGLE = 3679.5423 DIHED = 5371.8039 1-4 NB = 1790.2933 1-4 EEL = 24407.2250 VDWAALS = 52282.0348 EELEC = -485358.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 151271.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318206.9867 EKtot = 78003.7153 EPtot = -396210.7020 BOND = 1363.6894 ANGLE = 3640.9200 DIHED = 5347.7092 1-4 NB = 1791.7270 1-4 EEL = 24364.7724 VDWAALS = 52124.2245 EELEC = -484843.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 151272.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318207.2312 EKtot = 78149.6742 EPtot = -396356.9055 BOND = 1379.0521 ANGLE = 3585.7110 DIHED = 5336.1879 1-4 NB = 1804.0938 1-4 EEL = 24454.5707 VDWAALS = 52423.3970 EELEC = -485339.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 151273.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318206.9117 EKtot = 78252.0142 EPtot = -396458.9259 BOND = 1371.9073 ANGLE = 3750.2760 DIHED = 5345.1949 1-4 NB = 1772.2570 1-4 EEL = 24362.0556 VDWAALS = 53016.5051 EELEC = -486077.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 151274.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318206.6535 EKtot = 78400.5953 EPtot = -396607.2488 BOND = 1398.5261 ANGLE = 3724.5793 DIHED = 5374.1034 1-4 NB = 1783.5274 1-4 EEL = 24394.8529 VDWAALS = 52429.0580 EELEC = -485711.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 151275.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318207.9942 EKtot = 77967.8754 EPtot = -396175.8696 BOND = 1376.6234 ANGLE = 3736.0329 DIHED = 5359.7807 1-4 NB = 1790.8577 1-4 EEL = 24476.3048 VDWAALS = 52048.2921 EELEC = -484963.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 151276.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318206.8827 EKtot = 78158.4609 EPtot = -396365.3436 BOND = 1392.4979 ANGLE = 3748.3260 DIHED = 5352.4499 1-4 NB = 1785.9664 1-4 EEL = 24421.0840 VDWAALS = 51965.8338 EELEC = -485031.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 151277.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318207.6086 EKtot = 78471.7665 EPtot = -396679.3752 BOND = 1355.8994 ANGLE = 3720.0808 DIHED = 5352.6379 1-4 NB = 1767.1956 1-4 EEL = 24422.9428 VDWAALS = 52091.1810 EELEC = -485389.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 151278.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318208.6581 EKtot = 78045.3187 EPtot = -396253.9768 BOND = 1367.6806 ANGLE = 3733.5378 DIHED = 5387.5504 1-4 NB = 1789.7770 1-4 EEL = 24360.3885 VDWAALS = 52484.8409 EELEC = -485377.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 151279.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318209.3001 EKtot = 78130.8852 EPtot = -396340.1853 BOND = 1333.3490 ANGLE = 3707.7303 DIHED = 5357.4519 1-4 NB = 1795.2587 1-4 EEL = 24421.4798 VDWAALS = 52059.5556 EELEC = -485015.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 151280.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318207.4564 EKtot = 78137.2397 EPtot = -396344.6961 BOND = 1358.4512 ANGLE = 3667.7069 DIHED = 5343.4412 1-4 NB = 1823.2131 1-4 EEL = 24434.0348 VDWAALS = 52992.8602 EELEC = -485964.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 151281.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318207.2161 EKtot = 78090.3445 EPtot = -396297.5607 BOND = 1385.6065 ANGLE = 3744.6166 DIHED = 5349.6758 1-4 NB = 1801.5047 1-4 EEL = 24405.5136 VDWAALS = 52430.6229 EELEC = -485415.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 151282.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318207.0185 EKtot = 77919.4503 EPtot = -396126.4688 BOND = 1409.6435 ANGLE = 3787.1986 DIHED = 5334.0647 1-4 NB = 1775.7980 1-4 EEL = 24348.0955 VDWAALS = 52217.4427 EELEC = -484998.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 151283.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318207.8951 EKtot = 78056.6488 EPtot = -396264.5438 BOND = 1376.1070 ANGLE = 3703.6198 DIHED = 5370.0746 1-4 NB = 1833.2349 1-4 EEL = 24463.6180 VDWAALS = 52416.0042 EELEC = -485427.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 151284.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318207.1020 EKtot = 77916.3719 EPtot = -396123.4740 BOND = 1396.2681 ANGLE = 3743.5784 DIHED = 5372.1166 1-4 NB = 1768.1526 1-4 EEL = 24389.0377 VDWAALS = 52271.6310 EELEC = -485064.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 151285.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318206.9987 EKtot = 78193.8751 EPtot = -396400.8738 BOND = 1328.9553 ANGLE = 3676.0844 DIHED = 5388.6817 1-4 NB = 1791.9520 1-4 EEL = 24426.6190 VDWAALS = 53007.6459 EELEC = -486020.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 151286.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318205.8980 EKtot = 78257.9005 EPtot = -396463.7985 BOND = 1397.0244 ANGLE = 3743.1383 DIHED = 5393.0292 1-4 NB = 1781.7448 1-4 EEL = 24444.6125 VDWAALS = 51869.6772 EELEC = -485093.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 151287.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318207.1142 EKtot = 78435.0824 EPtot = -396642.1965 BOND = 1430.9964 ANGLE = 3703.4084 DIHED = 5382.0846 1-4 NB = 1785.3582 1-4 EEL = 24458.6447 VDWAALS = 52437.7876 EELEC = -485840.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 151288.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318207.9867 EKtot = 77994.9841 EPtot = -396202.9708 BOND = 1391.0999 ANGLE = 3630.0686 DIHED = 5333.5768 1-4 NB = 1792.0365 1-4 EEL = 24423.8799 VDWAALS = 52186.3447 EELEC = -484959.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 151289.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318207.0707 EKtot = 78004.4624 EPtot = -396211.5330 BOND = 1387.6934 ANGLE = 3690.1122 DIHED = 5334.7651 1-4 NB = 1776.5607 1-4 EEL = 24415.6871 VDWAALS = 52351.2611 EELEC = -485167.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 151290.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318207.6178 EKtot = 78173.2725 EPtot = -396380.8903 BOND = 1359.3676 ANGLE = 3676.7947 DIHED = 5344.2633 1-4 NB = 1808.5039 1-4 EEL = 24414.4073 VDWAALS = 52849.9428 EELEC = -485834.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 151291.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318205.6021 EKtot = 78041.6947 EPtot = -396247.2968 BOND = 1362.6661 ANGLE = 3690.1409 DIHED = 5376.5354 1-4 NB = 1802.4492 1-4 EEL = 24372.2373 VDWAALS = 52370.3238 EELEC = -485221.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 151292.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318206.3875 EKtot = 78094.0447 EPtot = -396300.4322 BOND = 1394.4261 ANGLE = 3716.0787 DIHED = 5372.4639 1-4 NB = 1758.3051 1-4 EEL = 24379.8893 VDWAALS = 52928.8024 EELEC = -485850.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 151293.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318207.1090 EKtot = 78230.9113 EPtot = -396438.0203 BOND = 1365.0808 ANGLE = 3661.3706 DIHED = 5356.3752 1-4 NB = 1779.6464 1-4 EEL = 24373.0509 VDWAALS = 52193.6657 EELEC = -485167.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 151294.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318209.6031 EKtot = 77847.8273 EPtot = -396057.4305 BOND = 1364.2185 ANGLE = 3717.8279 DIHED = 5385.3421 1-4 NB = 1826.0393 1-4 EEL = 24465.3167 VDWAALS = 52764.2910 EELEC = -485580.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 151295.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318207.1431 EKtot = 78328.0717 EPtot = -396535.2148 BOND = 1389.9194 ANGLE = 3700.8889 DIHED = 5343.2294 1-4 NB = 1792.9153 1-4 EEL = 24422.4182 VDWAALS = 52438.9773 EELEC = -485623.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 151296.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318206.6782 EKtot = 78043.5544 EPtot = -396250.2326 BOND = 1386.8382 ANGLE = 3743.5039 DIHED = 5350.1175 1-4 NB = 1790.6504 1-4 EEL = 24448.7939 VDWAALS = 52688.8454 EELEC = -485658.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 151297.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318207.3558 EKtot = 78136.9874 EPtot = -396344.3432 BOND = 1385.8620 ANGLE = 3709.0924 DIHED = 5370.9981 1-4 NB = 1809.1873 1-4 EEL = 24407.5972 VDWAALS = 52888.3479 EELEC = -485915.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 151298.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318205.9661 EKtot = 78041.2349 EPtot = -396247.2010 BOND = 1441.5144 ANGLE = 3765.0117 DIHED = 5351.6295 1-4 NB = 1806.1074 1-4 EEL = 24374.9515 VDWAALS = 52437.7442 EELEC = -485424.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 151299.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318207.6796 EKtot = 78337.9829 EPtot = -396545.6625 BOND = 1513.3815 ANGLE = 3656.7782 DIHED = 5380.3353 1-4 NB = 1783.7034 1-4 EEL = 24431.7446 VDWAALS = 52766.0019 EELEC = -486077.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 151300.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318206.1540 EKtot = 77871.6537 EPtot = -396077.8076 BOND = 1373.4685 ANGLE = 3785.7621 DIHED = 5348.8978 1-4 NB = 1808.8615 1-4 EEL = 24496.0138 VDWAALS = 52148.0264 EELEC = -485038.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 151301.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318206.9210 EKtot = 78120.8894 EPtot = -396327.8104 BOND = 1352.1493 ANGLE = 3768.8436 DIHED = 5390.6237 1-4 NB = 1802.9197 1-4 EEL = 24411.2099 VDWAALS = 52689.6744 EELEC = -485743.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 151302.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318207.2867 EKtot = 78148.0853 EPtot = -396355.3721 BOND = 1362.1105 ANGLE = 3815.3252 DIHED = 5402.9344 1-4 NB = 1795.8311 1-4 EEL = 24372.6000 VDWAALS = 52714.2584 EELEC = -485818.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 151303.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318206.7566 EKtot = 78011.3434 EPtot = -396218.1000 BOND = 1399.5286 ANGLE = 3800.5933 DIHED = 5366.8206 1-4 NB = 1792.0043 1-4 EEL = 24360.1349 VDWAALS = 52222.5056 EELEC = -485159.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 151304.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318206.4341 EKtot = 78075.4474 EPtot = -396281.8815 BOND = 1414.8898 ANGLE = 3690.2902 DIHED = 5408.6501 1-4 NB = 1840.2837 1-4 EEL = 24404.2893 VDWAALS = 52092.2436 EELEC = -485132.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 151305.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318207.0696 EKtot = 77981.6106 EPtot = -396188.6802 BOND = 1436.1321 ANGLE = 3723.5775 DIHED = 5361.0001 1-4 NB = 1783.9114 1-4 EEL = 24345.1978 VDWAALS = 52768.5222 EELEC = -485607.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 151306.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318207.9797 EKtot = 78262.6649 EPtot = -396470.6446 BOND = 1413.3365 ANGLE = 3687.1037 DIHED = 5410.4249 1-4 NB = 1798.6967 1-4 EEL = 24479.5528 VDWAALS = 52480.0035 EELEC = -485739.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 151307.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318208.3192 EKtot = 78387.7229 EPtot = -396596.0420 BOND = 1427.2761 ANGLE = 3655.8543 DIHED = 5415.8000 1-4 NB = 1792.5936 1-4 EEL = 24367.3292 VDWAALS = 52337.0992 EELEC = -485591.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 151308.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318205.7134 EKtot = 77985.0401 EPtot = -396190.7535 BOND = 1406.4230 ANGLE = 3714.5831 DIHED = 5384.1933 1-4 NB = 1800.6528 1-4 EEL = 24438.9106 VDWAALS = 52550.1646 EELEC = -485485.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 151309.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318207.4726 EKtot = 78289.8219 EPtot = -396497.2945 BOND = 1402.3556 ANGLE = 3687.7576 DIHED = 5353.7685 1-4 NB = 1801.7860 1-4 EEL = 24409.3899 VDWAALS = 52211.0123 EELEC = -485363.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 151310.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318206.8627 EKtot = 78125.8363 EPtot = -396332.6990 BOND = 1405.0043 ANGLE = 3717.0746 DIHED = 5341.7442 1-4 NB = 1779.2312 1-4 EEL = 24506.8118 VDWAALS = 52325.2249 EELEC = -485407.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 151311.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318204.1633 EKtot = 77822.8770 EPtot = -396027.0403 BOND = 1411.7623 ANGLE = 3777.0365 DIHED = 5395.7697 1-4 NB = 1794.6890 1-4 EEL = 24370.6416 VDWAALS = 52313.2219 EELEC = -485090.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 151312.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318206.6939 EKtot = 78003.2969 EPtot = -396209.9908 BOND = 1366.2848 ANGLE = 3699.7692 DIHED = 5378.0328 1-4 NB = 1790.3945 1-4 EEL = 24381.6297 VDWAALS = 52393.4329 EELEC = -485219.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 151313.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318205.1888 EKtot = 78063.8574 EPtot = -396269.0462 BOND = 1380.2887 ANGLE = 3728.6713 DIHED = 5340.5801 1-4 NB = 1800.6210 1-4 EEL = 24408.9318 VDWAALS = 52421.1565 EELEC = -485349.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2982E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 151314.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318206.7694 EKtot = 78124.1689 EPtot = -396330.9384 BOND = 1396.1117 ANGLE = 3646.2479 DIHED = 5373.8301 1-4 NB = 1814.8396 1-4 EEL = 24416.7644 VDWAALS = 52729.5616 EELEC = -485708.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 151315.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318206.0966 EKtot = 78016.5913 EPtot = -396222.6879 BOND = 1453.6671 ANGLE = 3656.3324 DIHED = 5390.3164 1-4 NB = 1813.6244 1-4 EEL = 24378.1285 VDWAALS = 53185.0920 EELEC = -486099.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 151316.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318207.4536 EKtot = 78058.8594 EPtot = -396266.3130 BOND = 1403.0987 ANGLE = 3758.4804 DIHED = 5356.9606 1-4 NB = 1779.0047 1-4 EEL = 24367.1238 VDWAALS = 52761.9286 EELEC = -485692.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 151317.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318205.9875 EKtot = 77992.1231 EPtot = -396198.1106 BOND = 1392.3140 ANGLE = 3681.8376 DIHED = 5374.6257 1-4 NB = 1779.0669 1-4 EEL = 24422.8757 VDWAALS = 52247.9101 EELEC = -485096.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 151318.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318205.5556 EKtot = 78054.3681 EPtot = -396259.9237 BOND = 1432.5431 ANGLE = 3708.7638 DIHED = 5407.5881 1-4 NB = 1802.3527 1-4 EEL = 24425.3810 VDWAALS = 52440.4055 EELEC = -485476.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 151319.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318207.1823 EKtot = 78024.7585 EPtot = -396231.9407 BOND = 1387.4308 ANGLE = 3696.0641 DIHED = 5413.3105 1-4 NB = 1804.8832 1-4 EEL = 24415.5756 VDWAALS = 52472.3774 EELEC = -485421.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 151320.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318207.1982 EKtot = 77926.0821 EPtot = -396133.2803 BOND = 1398.8476 ANGLE = 3757.9236 DIHED = 5354.7420 1-4 NB = 1815.1000 1-4 EEL = 24419.0706 VDWAALS = 52181.7732 EELEC = -485060.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 151321.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318207.1346 EKtot = 78376.4607 EPtot = -396583.5953 BOND = 1374.5034 ANGLE = 3740.2378 DIHED = 5338.1245 1-4 NB = 1797.0867 1-4 EEL = 24370.2048 VDWAALS = 52651.0596 EELEC = -485854.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 151322.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318204.8768 EKtot = 77968.9660 EPtot = -396173.8428 BOND = 1419.0278 ANGLE = 3748.0502 DIHED = 5324.8993 1-4 NB = 1786.2427 1-4 EEL = 24417.4958 VDWAALS = 52383.9872 EELEC = -485253.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 151323.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318207.6812 EKtot = 78161.5016 EPtot = -396369.1827 BOND = 1386.2219 ANGLE = 3727.5836 DIHED = 5370.0008 1-4 NB = 1802.6652 1-4 EEL = 24359.3953 VDWAALS = 52715.8290 EELEC = -485730.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 151324.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318207.9160 EKtot = 78284.2362 EPtot = -396492.1522 BOND = 1445.2121 ANGLE = 3742.3604 DIHED = 5354.7533 1-4 NB = 1785.7670 1-4 EEL = 24431.9367 VDWAALS = 52913.8049 EELEC = -486165.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 151325.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318207.8501 EKtot = 78192.9054 EPtot = -396400.7556 BOND = 1408.0174 ANGLE = 3730.8170 DIHED = 5355.0715 1-4 NB = 1786.6303 1-4 EEL = 24381.8645 VDWAALS = 52998.9199 EELEC = -486062.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 151326.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318206.5332 EKtot = 77967.0074 EPtot = -396173.5406 BOND = 1377.0568 ANGLE = 3722.5111 DIHED = 5346.1551 1-4 NB = 1777.5668 1-4 EEL = 24433.5483 VDWAALS = 53085.4279 EELEC = -485915.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 151327.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318207.9831 EKtot = 78418.8129 EPtot = -396626.7960 BOND = 1395.7911 ANGLE = 3680.5627 DIHED = 5390.1947 1-4 NB = 1779.8751 1-4 EEL = 24385.3852 VDWAALS = 52922.6948 EELEC = -486181.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 151328.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318206.7427 EKtot = 77898.5463 EPtot = -396105.2890 BOND = 1373.4051 ANGLE = 3755.4269 DIHED = 5331.0498 1-4 NB = 1804.6337 1-4 EEL = 24483.4227 VDWAALS = 52385.0949 EELEC = -485238.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 151329.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318206.1076 EKtot = 78495.5327 EPtot = -396701.6403 BOND = 1439.7647 ANGLE = 3680.9779 DIHED = 5357.9739 1-4 NB = 1782.9278 1-4 EEL = 24349.7467 VDWAALS = 52537.8229 EELEC = -485850.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 151330.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318206.3545 EKtot = 77928.2156 EPtot = -396134.5701 BOND = 1414.5220 ANGLE = 3690.2214 DIHED = 5366.8392 1-4 NB = 1784.3418 1-4 EEL = 24384.5884 VDWAALS = 52382.3142 EELEC = -485157.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 151331.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318207.0378 EKtot = 77949.8896 EPtot = -396156.9274 BOND = 1406.2318 ANGLE = 3742.7904 DIHED = 5381.6624 1-4 NB = 1784.4534 1-4 EEL = 24421.1495 VDWAALS = 52381.5956 EELEC = -485274.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 151332.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318208.5044 EKtot = 78277.7253 EPtot = -396486.2297 BOND = 1402.5315 ANGLE = 3707.4570 DIHED = 5351.2072 1-4 NB = 1804.7391 1-4 EEL = 24380.3527 VDWAALS = 53047.2940 EELEC = -486179.8110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 151333.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318207.3799 EKtot = 78008.5115 EPtot = -396215.8914 BOND = 1389.8881 ANGLE = 3745.9271 DIHED = 5348.5222 1-4 NB = 1789.0400 1-4 EEL = 24360.7151 VDWAALS = 52352.6009 EELEC = -485202.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 151334.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318206.8511 EKtot = 77938.8454 EPtot = -396145.6964 BOND = 1410.5098 ANGLE = 3750.0839 DIHED = 5357.4040 1-4 NB = 1818.0024 1-4 EEL = 24430.9186 VDWAALS = 52685.8463 EELEC = -485598.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 151335.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318206.7121 EKtot = 78526.8921 EPtot = -396733.6042 BOND = 1378.4155 ANGLE = 3741.7020 DIHED = 5383.2218 1-4 NB = 1782.9245 1-4 EEL = 24384.7483 VDWAALS = 52778.1271 EELEC = -486182.7434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 151336.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318205.6922 EKtot = 78056.8628 EPtot = -396262.5550 BOND = 1397.6889 ANGLE = 3739.9737 DIHED = 5367.9593 1-4 NB = 1812.3367 1-4 EEL = 24463.1066 VDWAALS = 51891.2700 EELEC = -484934.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 151337.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318207.4331 EKtot = 78189.7778 EPtot = -396397.2109 BOND = 1382.5896 ANGLE = 3659.6420 DIHED = 5406.8179 1-4 NB = 1787.2023 1-4 EEL = 24378.7337 VDWAALS = 52824.9914 EELEC = -485837.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 151338.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318206.8053 EKtot = 77895.9902 EPtot = -396102.7955 BOND = 1391.7120 ANGLE = 3776.3685 DIHED = 5327.3174 1-4 NB = 1766.5400 1-4 EEL = 24453.9705 VDWAALS = 52488.3244 EELEC = -485307.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 151339.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318207.5431 EKtot = 78166.4214 EPtot = -396373.9644 BOND = 1414.0860 ANGLE = 3795.8068 DIHED = 5382.6692 1-4 NB = 1766.9716 1-4 EEL = 24413.0770 VDWAALS = 51965.8084 EELEC = -485112.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 151340.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318207.7656 EKtot = 78185.9834 EPtot = -396393.7490 BOND = 1412.0558 ANGLE = 3748.1136 DIHED = 5374.4447 1-4 NB = 1765.9032 1-4 EEL = 24379.8519 VDWAALS = 51858.3458 EELEC = -484932.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 151341.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318208.7999 EKtot = 78474.6448 EPtot = -396683.4447 BOND = 1420.9333 ANGLE = 3704.6032 DIHED = 5391.8573 1-4 NB = 1792.3515 1-4 EEL = 24480.5349 VDWAALS = 52372.9374 EELEC = -485846.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 151342.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318206.9338 EKtot = 78286.4298 EPtot = -396493.3637 BOND = 1429.8623 ANGLE = 3766.3640 DIHED = 5409.3022 1-4 NB = 1777.9590 1-4 EEL = 24460.4796 VDWAALS = 52102.8949 EELEC = -485440.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 151343.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318206.6840 EKtot = 78153.6345 EPtot = -396360.3185 BOND = 1428.1205 ANGLE = 3809.7613 DIHED = 5380.2632 1-4 NB = 1763.9386 1-4 EEL = 24370.7077 VDWAALS = 52452.9885 EELEC = -485566.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 151344.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318209.5626 EKtot = 78148.5927 EPtot = -396358.1553 BOND = 1428.3466 ANGLE = 3702.9907 DIHED = 5358.9809 1-4 NB = 1810.2225 1-4 EEL = 24398.2334 VDWAALS = 52083.7195 EELEC = -485140.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 151345.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318206.8875 EKtot = 78076.8927 EPtot = -396283.7802 BOND = 1379.2711 ANGLE = 3773.2811 DIHED = 5391.9346 1-4 NB = 1769.5479 1-4 EEL = 24396.5474 VDWAALS = 52473.1644 EELEC = -485467.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 151346.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318207.1620 EKtot = 77964.9961 EPtot = -396172.1580 BOND = 1453.9288 ANGLE = 3798.8203 DIHED = 5383.5233 1-4 NB = 1765.6169 1-4 EEL = 24356.6777 VDWAALS = 52454.9858 EELEC = -485385.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 151347.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318207.0126 EKtot = 78072.0076 EPtot = -396279.0202 BOND = 1438.7349 ANGLE = 3718.7700 DIHED = 5407.6656 1-4 NB = 1776.9433 1-4 EEL = 24413.6761 VDWAALS = 52587.8555 EELEC = -485622.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 151348.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318206.8577 EKtot = 78066.6838 EPtot = -396273.5414 BOND = 1423.3896 ANGLE = 3781.1709 DIHED = 5347.1547 1-4 NB = 1775.0765 1-4 EEL = 24318.7061 VDWAALS = 52642.0303 EELEC = -485561.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 151349.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318206.8712 EKtot = 78171.6690 EPtot = -396378.5402 BOND = 1416.8479 ANGLE = 3789.8280 DIHED = 5403.7576 1-4 NB = 1765.7371 1-4 EEL = 24359.7128 VDWAALS = 52297.2596 EELEC = -485411.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 151350.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318207.2797 EKtot = 78172.3354 EPtot = -396379.6150 BOND = 1392.8278 ANGLE = 3787.1269 DIHED = 5363.8850 1-4 NB = 1801.4591 1-4 EEL = 24385.1157 VDWAALS = 52449.9043 EELEC = -485559.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 151351.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318206.8383 EKtot = 77738.6038 EPtot = -395945.4421 BOND = 1477.1895 ANGLE = 3695.4144 DIHED = 5360.9957 1-4 NB = 1817.8285 1-4 EEL = 24406.8631 VDWAALS = 52161.9544 EELEC = -484865.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 151352.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318205.9956 EKtot = 78353.5216 EPtot = -396559.5172 BOND = 1393.2935 ANGLE = 3733.7080 DIHED = 5406.3399 1-4 NB = 1797.4148 1-4 EEL = 24304.2606 VDWAALS = 52591.5354 EELEC = -485786.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 151353.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318207.5757 EKtot = 78065.5559 EPtot = -396273.1316 BOND = 1410.8557 ANGLE = 3736.4822 DIHED = 5372.4285 1-4 NB = 1778.6551 1-4 EEL = 24379.4822 VDWAALS = 52064.3671 EELEC = -485015.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 151354.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318207.9024 EKtot = 77930.5166 EPtot = -396138.4190 BOND = 1415.7107 ANGLE = 3765.6743 DIHED = 5338.4302 1-4 NB = 1821.8242 1-4 EEL = 24425.9570 VDWAALS = 52771.0297 EELEC = -485677.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3963E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 151355.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318206.8417 EKtot = 78251.3971 EPtot = -396458.2388 BOND = 1382.2823 ANGLE = 3785.9756 DIHED = 5367.8930 1-4 NB = 1782.2385 1-4 EEL = 24403.7555 VDWAALS = 52491.1425 EELEC = -485671.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 151356.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318207.6222 EKtot = 78114.2912 EPtot = -396321.9134 BOND = 1448.9001 ANGLE = 3715.4824 DIHED = 5400.1353 1-4 NB = 1767.2110 1-4 EEL = 24351.5515 VDWAALS = 52412.2874 EELEC = -485417.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 151357.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318208.5350 EKtot = 78165.8883 EPtot = -396374.4233 BOND = 1366.5793 ANGLE = 3704.9835 DIHED = 5375.3594 1-4 NB = 1800.9415 1-4 EEL = 24337.6192 VDWAALS = 52504.2802 EELEC = -485464.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 151358.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318206.3136 EKtot = 78348.5998 EPtot = -396554.9134 BOND = 1426.0896 ANGLE = 3698.3098 DIHED = 5340.1825 1-4 NB = 1780.1419 1-4 EEL = 24354.8612 VDWAALS = 52311.4025 EELEC = -485465.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 151359.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318205.9200 EKtot = 78026.2468 EPtot = -396232.1668 BOND = 1417.9184 ANGLE = 3805.1389 DIHED = 5405.9463 1-4 NB = 1799.7646 1-4 EEL = 24376.8220 VDWAALS = 52906.3388 EELEC = -485944.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 151360.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318207.8183 EKtot = 77846.6656 EPtot = -396054.4839 BOND = 1392.1096 ANGLE = 3715.8557 DIHED = 5376.5143 1-4 NB = 1806.6821 1-4 EEL = 24398.5510 VDWAALS = 52631.1780 EELEC = -485375.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 151361.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318208.2671 EKtot = 78107.9590 EPtot = -396316.2261 BOND = 1402.1343 ANGLE = 3685.8621 DIHED = 5411.8482 1-4 NB = 1785.1947 1-4 EEL = 24425.2346 VDWAALS = 52407.4479 EELEC = -485433.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 151362.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318205.4159 EKtot = 77971.5379 EPtot = -396176.9538 BOND = 1418.5517 ANGLE = 3674.9876 DIHED = 5368.2170 1-4 NB = 1793.1619 1-4 EEL = 24434.7650 VDWAALS = 52455.9411 EELEC = -485322.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 151363.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318206.5012 EKtot = 77977.5104 EPtot = -396184.0116 BOND = 1395.4562 ANGLE = 3707.6816 DIHED = 5379.4610 1-4 NB = 1781.4514 1-4 EEL = 24305.2699 VDWAALS = 52132.6703 EELEC = -484886.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 151364.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318206.3558 EKtot = 77965.9841 EPtot = -396172.3399 BOND = 1371.9619 ANGLE = 3689.2425 DIHED = 5376.0362 1-4 NB = 1819.5366 1-4 EEL = 24444.5964 VDWAALS = 52111.5322 EELEC = -484985.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 151365.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318207.1057 EKtot = 77881.9858 EPtot = -396089.0915 BOND = 1366.8025 ANGLE = 3752.4991 DIHED = 5383.0392 1-4 NB = 1784.4969 1-4 EEL = 24428.0644 VDWAALS = 52327.6995 EELEC = -485131.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 151366.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318207.0241 EKtot = 77984.0347 EPtot = -396191.0589 BOND = 1389.1993 ANGLE = 3724.3463 DIHED = 5368.6750 1-4 NB = 1764.5389 1-4 EEL = 24387.7625 VDWAALS = 52439.6770 EELEC = -485265.2578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 151367.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318206.5163 EKtot = 78057.4485 EPtot = -396263.9647 BOND = 1409.8046 ANGLE = 3729.4497 DIHED = 5371.0018 1-4 NB = 1794.2058 1-4 EEL = 24417.7815 VDWAALS = 52718.9876 EELEC = -485705.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 151368.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318206.5812 EKtot = 77888.5290 EPtot = -396095.1102 BOND = 1377.0726 ANGLE = 3750.9225 DIHED = 5380.2682 1-4 NB = 1760.2286 1-4 EEL = 24444.7045 VDWAALS = 51991.1207 EELEC = -484799.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 151369.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318205.6633 EKtot = 78140.4541 EPtot = -396346.1173 BOND = 1361.5693 ANGLE = 3705.9647 DIHED = 5382.4616 1-4 NB = 1784.1245 1-4 EEL = 24391.4998 VDWAALS = 52429.7711 EELEC = -485401.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 151370.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318207.3953 EKtot = 78500.1057 EPtot = -396707.5010 BOND = 1409.5802 ANGLE = 3628.8033 DIHED = 5381.5594 1-4 NB = 1762.5100 1-4 EEL = 24416.1620 VDWAALS = 52569.1018 EELEC = -485875.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 151371.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318206.2365 EKtot = 78363.2628 EPtot = -396569.4993 BOND = 1383.6882 ANGLE = 3666.1148 DIHED = 5398.6642 1-4 NB = 1763.4054 1-4 EEL = 24368.2515 VDWAALS = 52145.8027 EELEC = -485295.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 151372.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318206.0769 EKtot = 78233.1145 EPtot = -396439.1914 BOND = 1427.2953 ANGLE = 3623.6212 DIHED = 5389.3538 1-4 NB = 1762.9174 1-4 EEL = 24391.1386 VDWAALS = 52561.2450 EELEC = -485594.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 151373.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318206.6076 EKtot = 78244.2348 EPtot = -396450.8424 BOND = 1361.5506 ANGLE = 3628.3345 DIHED = 5341.0096 1-4 NB = 1800.5940 1-4 EEL = 24415.4474 VDWAALS = 52429.1939 EELEC = -485426.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 151374.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318206.5556 EKtot = 78063.3214 EPtot = -396269.8769 BOND = 1384.8774 ANGLE = 3612.1627 DIHED = 5358.2419 1-4 NB = 1790.5649 1-4 EEL = 24372.9275 VDWAALS = 52687.4190 EELEC = -485476.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 151375.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318206.3248 EKtot = 78188.1355 EPtot = -396394.4603 BOND = 1329.8891 ANGLE = 3686.6490 DIHED = 5386.8507 1-4 NB = 1791.3867 1-4 EEL = 24439.4131 VDWAALS = 52613.6560 EELEC = -485642.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 151376.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318207.1160 EKtot = 78142.1676 EPtot = -396349.2836 BOND = 1438.9636 ANGLE = 3681.1231 DIHED = 5353.9266 1-4 NB = 1784.7222 1-4 EEL = 24374.2470 VDWAALS = 52595.4275 EELEC = -485577.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 151377.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318205.4935 EKtot = 77759.6726 EPtot = -395965.1661 BOND = 1371.8482 ANGLE = 3743.5062 DIHED = 5394.2442 1-4 NB = 1775.5487 1-4 EEL = 24402.8611 VDWAALS = 52074.2681 EELEC = -484727.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 151378.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318207.0479 EKtot = 78227.9872 EPtot = -396435.0351 BOND = 1418.9068 ANGLE = 3616.8944 DIHED = 5387.8926 1-4 NB = 1760.7901 1-4 EEL = 24506.4159 VDWAALS = 52498.2757 EELEC = -485624.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 151379.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318206.6841 EKtot = 78292.3980 EPtot = -396499.0822 BOND = 1422.3888 ANGLE = 3701.8231 DIHED = 5392.5431 1-4 NB = 1781.2571 1-4 EEL = 24440.1981 VDWAALS = 52904.7582 EELEC = -486142.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 151380.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318204.4337 EKtot = 78079.4789 EPtot = -396283.9126 BOND = 1381.5345 ANGLE = 3703.4287 DIHED = 5367.7710 1-4 NB = 1801.6348 1-4 EEL = 24502.9465 VDWAALS = 52728.6358 EELEC = -485769.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 151381.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318208.3575 EKtot = 78297.0097 EPtot = -396505.3672 BOND = 1357.3990 ANGLE = 3627.4197 DIHED = 5374.3897 1-4 NB = 1818.0591 1-4 EEL = 24446.7769 VDWAALS = 52450.9743 EELEC = -485580.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 151382.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318205.7702 EKtot = 78208.2247 EPtot = -396413.9950 BOND = 1383.2056 ANGLE = 3670.2017 DIHED = 5388.6925 1-4 NB = 1807.0641 1-4 EEL = 24425.9392 VDWAALS = 52393.0515 EELEC = -485482.1495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7059E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 151383.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318207.2254 EKtot = 78000.4085 EPtot = -396207.6338 BOND = 1406.1401 ANGLE = 3713.3096 DIHED = 5354.3991 1-4 NB = 1805.0575 1-4 EEL = 24404.0915 VDWAALS = 52575.0273 EELEC = -485465.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 151384.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318206.9943 EKtot = 78228.4643 EPtot = -396435.4586 BOND = 1446.7315 ANGLE = 3638.9634 DIHED = 5375.7180 1-4 NB = 1784.3991 1-4 EEL = 24326.4131 VDWAALS = 52104.8767 EELEC = -485112.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 151385.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318207.0820 EKtot = 78048.3270 EPtot = -396255.4090 BOND = 1379.6369 ANGLE = 3767.7983 DIHED = 5413.2201 1-4 NB = 1794.5057 1-4 EEL = 24399.0241 VDWAALS = 52781.5675 EELEC = -485791.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 151386.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318205.5922 EKtot = 77754.4452 EPtot = -395960.0374 BOND = 1353.9510 ANGLE = 3795.5941 DIHED = 5380.0053 1-4 NB = 1792.2971 1-4 EEL = 24421.1131 VDWAALS = 52197.5514 EELEC = -484900.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 151387.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318205.9211 EKtot = 78136.2389 EPtot = -396342.1600 BOND = 1384.7635 ANGLE = 3696.5992 DIHED = 5358.2380 1-4 NB = 1799.5263 1-4 EEL = 24413.6920 VDWAALS = 53003.8457 EELEC = -485998.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 151388.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318206.0903 EKtot = 78197.7035 EPtot = -396403.7938 BOND = 1408.8889 ANGLE = 3740.3463 DIHED = 5400.3945 1-4 NB = 1758.0400 1-4 EEL = 24288.8438 VDWAALS = 53096.6212 EELEC = -486096.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 151389.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318204.9730 EKtot = 77888.4537 EPtot = -396093.4266 BOND = 1427.0185 ANGLE = 3726.6181 DIHED = 5395.1661 1-4 NB = 1784.6672 1-4 EEL = 24320.8048 VDWAALS = 52664.7929 EELEC = -485412.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 151390.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318206.2351 EKtot = 77993.6578 EPtot = -396199.8929 BOND = 1401.3446 ANGLE = 3692.8522 DIHED = 5357.1059 1-4 NB = 1822.0775 1-4 EEL = 24408.4846 VDWAALS = 52141.6668 EELEC = -485023.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 151391.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318206.4997 EKtot = 78342.0863 EPtot = -396548.5861 BOND = 1393.6299 ANGLE = 3649.1545 DIHED = 5398.0030 1-4 NB = 1807.5041 1-4 EEL = 24409.3197 VDWAALS = 52092.8069 EELEC = -485299.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 151392.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318206.6025 EKtot = 77843.8993 EPtot = -396050.5017 BOND = 1401.8518 ANGLE = 3735.5368 DIHED = 5401.2389 1-4 NB = 1763.7170 1-4 EEL = 24372.7560 VDWAALS = 52040.5390 EELEC = -484766.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 151393.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318207.0194 EKtot = 78001.3543 EPtot = -396208.3737 BOND = 1360.5016 ANGLE = 3732.0898 DIHED = 5376.2618 1-4 NB = 1778.7325 1-4 EEL = 24338.1247 VDWAALS = 53183.6145 EELEC = -485977.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 151394.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318207.2093 EKtot = 78363.4623 EPtot = -396570.6716 BOND = 1364.1433 ANGLE = 3735.1203 DIHED = 5351.7178 1-4 NB = 1780.9965 1-4 EEL = 24356.9869 VDWAALS = 52482.2391 EELEC = -485641.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 151395.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318207.0906 EKtot = 78405.9605 EPtot = -396613.0512 BOND = 1358.7504 ANGLE = 3671.9122 DIHED = 5363.0723 1-4 NB = 1833.7900 1-4 EEL = 24439.1363 VDWAALS = 52916.7020 EELEC = -486196.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 151396.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318205.7496 EKtot = 77931.0122 EPtot = -396136.7618 BOND = 1410.3273 ANGLE = 3762.7876 DIHED = 5400.1261 1-4 NB = 1793.0856 1-4 EEL = 24389.6415 VDWAALS = 52613.1819 EELEC = -485505.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 151397.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318208.1577 EKtot = 78007.7055 EPtot = -396215.8632 BOND = 1359.9605 ANGLE = 3741.5649 DIHED = 5416.4701 1-4 NB = 1780.3285 1-4 EEL = 24504.0825 VDWAALS = 52343.2486 EELEC = -485361.5182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5870E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 151398.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318207.2182 EKtot = 78391.9977 EPtot = -396599.2159 BOND = 1389.5133 ANGLE = 3760.8977 DIHED = 5393.1483 1-4 NB = 1781.2084 1-4 EEL = 24333.9866 VDWAALS = 52389.3685 EELEC = -485647.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 151399.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318207.1362 EKtot = 77848.0634 EPtot = -396055.1996 BOND = 1467.1675 ANGLE = 3660.7643 DIHED = 5417.9075 1-4 NB = 1802.1533 1-4 EEL = 24461.5042 VDWAALS = 52445.5274 EELEC = -485310.2238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 151400.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318206.6610 EKtot = 78146.0632 EPtot = -396352.7242 BOND = 1372.8555 ANGLE = 3641.1848 DIHED = 5351.7066 1-4 NB = 1812.3506 1-4 EEL = 24476.4423 VDWAALS = 52520.2817 EELEC = -485527.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 151401.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318207.2874 EKtot = 78334.5970 EPtot = -396541.8845 BOND = 1383.1485 ANGLE = 3779.0514 DIHED = 5405.4234 1-4 NB = 1791.5875 1-4 EEL = 24398.8346 VDWAALS = 52765.6755 EELEC = -486065.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 151402.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318207.1553 EKtot = 78251.7030 EPtot = -396458.8583 BOND = 1430.4734 ANGLE = 3764.9709 DIHED = 5442.4696 1-4 NB = 1759.2426 1-4 EEL = 24343.9903 VDWAALS = 52782.7611 EELEC = -485982.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 151403.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318205.5392 EKtot = 78443.3630 EPtot = -396648.9022 BOND = 1489.0457 ANGLE = 3680.2795 DIHED = 5416.2695 1-4 NB = 1779.6336 1-4 EEL = 24431.2125 VDWAALS = 52596.0248 EELEC = -486041.3677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 151404.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318207.8462 EKtot = 78185.9503 EPtot = -396393.7965 BOND = 1359.8849 ANGLE = 3737.0609 DIHED = 5402.5026 1-4 NB = 1830.3933 1-4 EEL = 24407.7011 VDWAALS = 52111.0772 EELEC = -485242.4165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 151405.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318208.0296 EKtot = 78135.4226 EPtot = -396343.4522 BOND = 1346.9717 ANGLE = 3720.3599 DIHED = 5388.8707 1-4 NB = 1771.7085 1-4 EEL = 24350.4609 VDWAALS = 52615.6806 EELEC = -485537.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 151406.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318206.4095 EKtot = 78202.4636 EPtot = -396408.8731 BOND = 1398.8628 ANGLE = 3662.9160 DIHED = 5434.2451 1-4 NB = 1799.3158 1-4 EEL = 24435.6186 VDWAALS = 52170.6618 EELEC = -485310.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 151407.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318207.4993 EKtot = 78046.0078 EPtot = -396253.5071 BOND = 1381.1158 ANGLE = 3688.9102 DIHED = 5400.7366 1-4 NB = 1804.0402 1-4 EEL = 24481.5571 VDWAALS = 53085.5054 EELEC = -486095.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 151408.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318205.3679 EKtot = 77988.9546 EPtot = -396194.3226 BOND = 1389.8305 ANGLE = 3755.1910 DIHED = 5388.0777 1-4 NB = 1763.9998 1-4 EEL = 24436.0271 VDWAALS = 52395.3510 EELEC = -485322.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 151409.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318206.9816 EKtot = 78226.0332 EPtot = -396433.0149 BOND = 1427.8668 ANGLE = 3664.4866 DIHED = 5388.1262 1-4 NB = 1793.5645 1-4 EEL = 24375.0367 VDWAALS = 52599.7452 EELEC = -485681.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 151410.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318207.2548 EKtot = 78108.2789 EPtot = -396315.5337 BOND = 1377.0161 ANGLE = 3716.6720 DIHED = 5337.2512 1-4 NB = 1778.1090 1-4 EEL = 24417.8135 VDWAALS = 52633.3517 EELEC = -485575.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 151411.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318207.8547 EKtot = 78159.6977 EPtot = -396367.5525 BOND = 1400.9156 ANGLE = 3719.4358 DIHED = 5375.2498 1-4 NB = 1779.6767 1-4 EEL = 24409.6929 VDWAALS = 52225.6077 EELEC = -485278.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 151412.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318207.2196 EKtot = 78192.1813 EPtot = -396399.4010 BOND = 1449.1978 ANGLE = 3672.9710 DIHED = 5369.6750 1-4 NB = 1763.7338 1-4 EEL = 24356.5492 VDWAALS = 52519.0275 EELEC = -485530.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 151413.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318205.7292 EKtot = 78282.0345 EPtot = -396487.7637 BOND = 1386.0032 ANGLE = 3733.9557 DIHED = 5418.8120 1-4 NB = 1794.4394 1-4 EEL = 24395.1626 VDWAALS = 52425.5946 EELEC = -485641.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 151414.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318207.6655 EKtot = 78235.0987 EPtot = -396442.7642 BOND = 1325.0085 ANGLE = 3739.2213 DIHED = 5373.3713 1-4 NB = 1787.3217 1-4 EEL = 24385.6699 VDWAALS = 52388.1277 EELEC = -485441.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 151415.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318205.2014 EKtot = 77793.7538 EPtot = -395998.9552 BOND = 1415.5063 ANGLE = 3739.6710 DIHED = 5381.4299 1-4 NB = 1775.6141 1-4 EEL = 24316.7686 VDWAALS = 52319.9362 EELEC = -484947.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 151416.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318206.8583 EKtot = 78298.0472 EPtot = -396504.9055 BOND = 1352.1099 ANGLE = 3631.5436 DIHED = 5342.8849 1-4 NB = 1817.6401 1-4 EEL = 24470.7228 VDWAALS = 52281.4818 EELEC = -485401.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 151417.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318206.4902 EKtot = 77904.1785 EPtot = -396110.6686 BOND = 1344.4726 ANGLE = 3704.6308 DIHED = 5332.8732 1-4 NB = 1813.2546 1-4 EEL = 24419.4390 VDWAALS = 52240.5847 EELEC = -484965.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 151418.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318207.2266 EKtot = 77759.3751 EPtot = -395966.6017 BOND = 1409.3862 ANGLE = 3677.1861 DIHED = 5410.9520 1-4 NB = 1768.4773 1-4 EEL = 24402.0243 VDWAALS = 52734.2413 EELEC = -485368.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 151419.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318206.9850 EKtot = 78153.1456 EPtot = -396360.1305 BOND = 1406.7962 ANGLE = 3665.3856 DIHED = 5400.3923 1-4 NB = 1806.2294 1-4 EEL = 24418.0039 VDWAALS = 52058.4138 EELEC = -485115.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7146E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 151420.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318206.3829 EKtot = 78160.8050 EPtot = -396367.1879 BOND = 1399.9168 ANGLE = 3707.5753 DIHED = 5379.7359 1-4 NB = 1771.7049 1-4 EEL = 24390.2142 VDWAALS = 51817.9957 EELEC = -484834.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 151421.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318206.4844 EKtot = 77900.9955 EPtot = -396107.4799 BOND = 1393.5563 ANGLE = 3740.7365 DIHED = 5379.6756 1-4 NB = 1779.8964 1-4 EEL = 24438.8296 VDWAALS = 53031.6052 EELEC = -485871.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 151422.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318207.7885 EKtot = 77979.5163 EPtot = -396187.3047 BOND = 1397.7752 ANGLE = 3792.5350 DIHED = 5378.6270 1-4 NB = 1774.6565 1-4 EEL = 24334.2552 VDWAALS = 52199.5481 EELEC = -485064.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 151423.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318206.2725 EKtot = 77912.6893 EPtot = -396118.9618 BOND = 1397.4030 ANGLE = 3722.7301 DIHED = 5352.3323 1-4 NB = 1762.9705 1-4 EEL = 24403.5431 VDWAALS = 52182.5925 EELEC = -484940.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 151424.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318207.8352 EKtot = 78108.4337 EPtot = -396316.2689 BOND = 1377.1690 ANGLE = 3648.3188 DIHED = 5354.6876 1-4 NB = 1800.8610 1-4 EEL = 24445.7456 VDWAALS = 52487.1479 EELEC = -485430.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 151425.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318207.0310 EKtot = 78077.4357 EPtot = -396284.4667 BOND = 1352.1677 ANGLE = 3771.8532 DIHED = 5350.0099 1-4 NB = 1760.2231 1-4 EEL = 24345.4296 VDWAALS = 52502.7796 EELEC = -485366.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 151426.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318207.3662 EKtot = 77955.6220 EPtot = -396162.9882 BOND = 1363.5648 ANGLE = 3683.7771 DIHED = 5397.6445 1-4 NB = 1780.4623 1-4 EEL = 24373.0471 VDWAALS = 52407.0102 EELEC = -485168.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 151427.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318206.6462 EKtot = 78226.2034 EPtot = -396432.8496 BOND = 1375.2851 ANGLE = 3720.2091 DIHED = 5417.4730 1-4 NB = 1781.0704 1-4 EEL = 24421.3792 VDWAALS = 51861.4108 EELEC = -485009.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 151428.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318206.1145 EKtot = 78242.8028 EPtot = -396448.9173 BOND = 1368.2018 ANGLE = 3764.2085 DIHED = 5353.2198 1-4 NB = 1786.7329 1-4 EEL = 24491.0542 VDWAALS = 52263.2487 EELEC = -485475.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 151429.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318205.7477 EKtot = 78217.6701 EPtot = -396423.4178 BOND = 1415.7922 ANGLE = 3710.2677 DIHED = 5326.8690 1-4 NB = 1805.2373 1-4 EEL = 24422.5699 VDWAALS = 52442.1407 EELEC = -485546.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 151430.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318205.7881 EKtot = 78209.2033 EPtot = -396414.9915 BOND = 1400.3918 ANGLE = 3666.5309 DIHED = 5379.0905 1-4 NB = 1820.1763 1-4 EEL = 24454.1650 VDWAALS = 52680.1062 EELEC = -485815.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7668E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 151431.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318207.1861 EKtot = 78176.8535 EPtot = -396384.0396 BOND = 1411.7745 ANGLE = 3698.4313 DIHED = 5364.4257 1-4 NB = 1792.5743 1-4 EEL = 24428.5284 VDWAALS = 52318.9445 EELEC = -485398.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 151432.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318206.1633 EKtot = 78173.7581 EPtot = -396379.9213 BOND = 1389.0839 ANGLE = 3791.3375 DIHED = 5395.4149 1-4 NB = 1789.3352 1-4 EEL = 24446.7352 VDWAALS = 52677.2571 EELEC = -485869.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 151433.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318206.8152 EKtot = 78095.8643 EPtot = -396302.6795 BOND = 1382.4754 ANGLE = 3804.8335 DIHED = 5380.4365 1-4 NB = 1804.5424 1-4 EEL = 24478.6382 VDWAALS = 52536.3735 EELEC = -485689.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 151434.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318207.7739 EKtot = 78148.1464 EPtot = -396355.9203 BOND = 1414.6352 ANGLE = 3645.5097 DIHED = 5323.6422 1-4 NB = 1806.0386 1-4 EEL = 24467.1432 VDWAALS = 52427.4339 EELEC = -485440.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 151435.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318206.9751 EKtot = 78018.9245 EPtot = -396225.8996 BOND = 1399.2928 ANGLE = 3708.5749 DIHED = 5372.8638 1-4 NB = 1791.6044 1-4 EEL = 24339.5329 VDWAALS = 52074.5459 EELEC = -484912.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 151436.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318206.9868 EKtot = 78042.1562 EPtot = -396249.1429 BOND = 1382.0555 ANGLE = 3706.4953 DIHED = 5370.8929 1-4 NB = 1781.9750 1-4 EEL = 24455.0491 VDWAALS = 52599.4392 EELEC = -485545.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 151437.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318207.1442 EKtot = 78260.3115 EPtot = -396467.4557 BOND = 1378.8038 ANGLE = 3789.6588 DIHED = 5444.4194 1-4 NB = 1810.2502 1-4 EEL = 24404.3644 VDWAALS = 52657.5306 EELEC = -485952.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 151438.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318207.3288 EKtot = 77969.9608 EPtot = -396177.2896 BOND = 1387.2116 ANGLE = 3716.9958 DIHED = 5364.0058 1-4 NB = 1802.2056 1-4 EEL = 24426.8789 VDWAALS = 52558.3778 EELEC = -485432.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 151439.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318205.2153 EKtot = 78260.4556 EPtot = -396465.6709 BOND = 1360.8985 ANGLE = 3762.1120 DIHED = 5384.4154 1-4 NB = 1829.7656 1-4 EEL = 24436.5574 VDWAALS = 52907.9579 EELEC = -486147.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 151440.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318206.1137 EKtot = 78146.7829 EPtot = -396352.8966 BOND = 1401.8844 ANGLE = 3734.6976 DIHED = 5371.4156 1-4 NB = 1832.5604 1-4 EEL = 24393.9259 VDWAALS = 52421.8216 EELEC = -485509.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 151441.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318206.5578 EKtot = 77993.4840 EPtot = -396200.0417 BOND = 1409.7901 ANGLE = 3813.0114 DIHED = 5344.0319 1-4 NB = 1797.0652 1-4 EEL = 24400.8925 VDWAALS = 52391.2538 EELEC = -485356.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 151442.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318206.2862 EKtot = 78038.4223 EPtot = -396244.7085 BOND = 1405.7105 ANGLE = 3725.5243 DIHED = 5395.6246 1-4 NB = 1770.2557 1-4 EEL = 24397.1879 VDWAALS = 52428.6974 EELEC = -485367.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 151443.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318206.2875 EKtot = 77943.9750 EPtot = -396150.2625 BOND = 1419.5015 ANGLE = 3706.4377 DIHED = 5412.2030 1-4 NB = 1785.3514 1-4 EEL = 24443.5744 VDWAALS = 52381.2909 EELEC = -485298.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 151444.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318206.6060 EKtot = 78143.6581 EPtot = -396350.2641 BOND = 1412.1669 ANGLE = 3758.3083 DIHED = 5381.3487 1-4 NB = 1770.9494 1-4 EEL = 24392.9274 VDWAALS = 52758.9581 EELEC = -485824.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 151445.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318205.8678 EKtot = 78344.6571 EPtot = -396550.5249 BOND = 1401.7308 ANGLE = 3778.0183 DIHED = 5365.0717 1-4 NB = 1765.6217 1-4 EEL = 24409.0623 VDWAALS = 52410.8153 EELEC = -485680.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 151446.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318207.3912 EKtot = 77855.3799 EPtot = -396062.7711 BOND = 1361.2875 ANGLE = 3733.8704 DIHED = 5370.8860 1-4 NB = 1820.5009 1-4 EEL = 24445.4311 VDWAALS = 51606.7523 EELEC = -484401.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 151447.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318206.7163 EKtot = 78144.4667 EPtot = -396351.1831 BOND = 1404.6487 ANGLE = 3722.0608 DIHED = 5360.9163 1-4 NB = 1819.5311 1-4 EEL = 24460.2774 VDWAALS = 52585.6045 EELEC = -485704.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5626E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 151448.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318206.5786 EKtot = 78084.1036 EPtot = -396290.6822 BOND = 1362.5897 ANGLE = 3715.8167 DIHED = 5396.0550 1-4 NB = 1817.5825 1-4 EEL = 24461.6419 VDWAALS = 52596.7151 EELEC = -485641.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 151449.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318205.9045 EKtot = 77884.8020 EPtot = -396090.7065 BOND = 1396.9861 ANGLE = 3740.5795 DIHED = 5364.1975 1-4 NB = 1789.3431 1-4 EEL = 24363.1236 VDWAALS = 52675.6086 EELEC = -485420.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 151450.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318205.9783 EKtot = 78249.7439 EPtot = -396455.7223 BOND = 1416.1938 ANGLE = 3725.7327 DIHED = 5345.9061 1-4 NB = 1794.3097 1-4 EEL = 24414.2474 VDWAALS = 52137.0868 EELEC = -485289.1988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 151451.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318206.4537 EKtot = 78164.5878 EPtot = -396371.0415 BOND = 1420.9276 ANGLE = 3713.7915 DIHED = 5427.5881 1-4 NB = 1808.9412 1-4 EEL = 24421.1869 VDWAALS = 52916.3769 EELEC = -486079.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 151452.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318207.1306 EKtot = 78357.5270 EPtot = -396564.6577 BOND = 1390.7315 ANGLE = 3762.8118 DIHED = 5396.0368 1-4 NB = 1783.7673 1-4 EEL = 24389.8830 VDWAALS = 52112.5806 EELEC = -485400.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 151453.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318206.5798 EKtot = 77780.5319 EPtot = -395987.1117 BOND = 1409.5384 ANGLE = 3730.2047 DIHED = 5388.1497 1-4 NB = 1787.6040 1-4 EEL = 24471.2958 VDWAALS = 52086.3572 EELEC = -484860.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 151454.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318205.5548 EKtot = 77938.5307 EPtot = -396144.0855 BOND = 1405.6459 ANGLE = 3706.3692 DIHED = 5356.5476 1-4 NB = 1777.1315 1-4 EEL = 24434.5571 VDWAALS = 52824.4616 EELEC = -485648.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 151455.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318208.3447 EKtot = 78124.8159 EPtot = -396333.1606 BOND = 1420.4995 ANGLE = 3752.0846 DIHED = 5367.5289 1-4 NB = 1799.6826 1-4 EEL = 24439.2846 VDWAALS = 52626.3258 EELEC = -485738.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 151456.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318208.7924 EKtot = 78342.5605 EPtot = -396551.3529 BOND = 1417.3624 ANGLE = 3713.0370 DIHED = 5385.5961 1-4 NB = 1803.3749 1-4 EEL = 24397.2393 VDWAALS = 52521.3744 EELEC = -485789.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 151457.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318207.0134 EKtot = 78185.4429 EPtot = -396392.4563 BOND = 1375.2663 ANGLE = 3705.0645 DIHED = 5350.8258 1-4 NB = 1807.7552 1-4 EEL = 24485.9320 VDWAALS = 52241.4274 EELEC = -485358.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 151458.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318206.8494 EKtot = 78054.4116 EPtot = -396261.2610 BOND = 1438.0777 ANGLE = 3823.8448 DIHED = 5395.9095 1-4 NB = 1787.1400 1-4 EEL = 24355.2318 VDWAALS = 52347.0923 EELEC = -485408.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 151459.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318207.8254 EKtot = 78191.9228 EPtot = -396399.7481 BOND = 1421.5991 ANGLE = 3710.1907 DIHED = 5389.9186 1-4 NB = 1800.1904 1-4 EEL = 24454.8670 VDWAALS = 52209.6724 EELEC = -485386.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 151460.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318205.9223 EKtot = 78164.8039 EPtot = -396370.7263 BOND = 1396.5658 ANGLE = 3725.7134 DIHED = 5368.5447 1-4 NB = 1790.1371 1-4 EEL = 24374.3000 VDWAALS = 52517.8993 EELEC = -485543.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 151461.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318205.6212 EKtot = 77871.6560 EPtot = -396077.2772 BOND = 1396.3891 ANGLE = 3734.7008 DIHED = 5399.5551 1-4 NB = 1802.6354 1-4 EEL = 24413.6553 VDWAALS = 52268.4106 EELEC = -485092.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 151462.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318207.0354 EKtot = 78009.5135 EPtot = -396216.5489 BOND = 1389.8843 ANGLE = 3719.3237 DIHED = 5404.6223 1-4 NB = 1787.9235 1-4 EEL = 24408.4898 VDWAALS = 52767.1195 EELEC = -485693.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 151463.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318206.8478 EKtot = 77986.5518 EPtot = -396193.3996 BOND = 1449.0914 ANGLE = 3720.3395 DIHED = 5410.5539 1-4 NB = 1814.4967 1-4 EEL = 24462.3054 VDWAALS = 52806.0809 EELEC = -485856.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 151464.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318208.1049 EKtot = 78086.5616 EPtot = -396294.6665 BOND = 1389.9815 ANGLE = 3760.1942 DIHED = 5324.4411 1-4 NB = 1811.9857 1-4 EEL = 24466.6209 VDWAALS = 51767.3477 EELEC = -484815.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 151465.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318206.0732 EKtot = 77940.4565 EPtot = -396146.5297 BOND = 1449.7473 ANGLE = 3773.7313 DIHED = 5379.3765 1-4 NB = 1791.3314 1-4 EEL = 24336.7584 VDWAALS = 52417.8811 EELEC = -485295.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 151466.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318205.8442 EKtot = 78243.9855 EPtot = -396449.8297 BOND = 1421.0147 ANGLE = 3773.3154 DIHED = 5372.2398 1-4 NB = 1768.3475 1-4 EEL = 24402.0481 VDWAALS = 52414.4042 EELEC = -485601.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 151467.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318207.3364 EKtot = 78447.1615 EPtot = -396654.4980 BOND = 1446.0792 ANGLE = 3710.8570 DIHED = 5424.0295 1-4 NB = 1758.8502 1-4 EEL = 24404.2164 VDWAALS = 52926.8550 EELEC = -486325.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 151468.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318206.5870 EKtot = 77988.8825 EPtot = -396195.4696 BOND = 1372.2470 ANGLE = 3712.6977 DIHED = 5427.5792 1-4 NB = 1780.8700 1-4 EEL = 24414.6490 VDWAALS = 52296.9293 EELEC = -485200.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 151469.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318206.9190 EKtot = 78254.7504 EPtot = -396461.6695 BOND = 1397.1225 ANGLE = 3765.8610 DIHED = 5364.1655 1-4 NB = 1781.5957 1-4 EEL = 24431.7074 VDWAALS = 52193.4744 EELEC = -485395.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 151470.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318207.4362 EKtot = 78115.0466 EPtot = -396322.4828 BOND = 1356.4808 ANGLE = 3728.5474 DIHED = 5354.5578 1-4 NB = 1806.4194 1-4 EEL = 24447.7286 VDWAALS = 53114.2043 EELEC = -486130.4212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 151471.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318208.7411 EKtot = 78343.8405 EPtot = -396552.5816 BOND = 1371.4724 ANGLE = 3673.7916 DIHED = 5411.2507 1-4 NB = 1778.8990 1-4 EEL = 24381.6525 VDWAALS = 52330.5158 EELEC = -485500.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 151472.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318208.1950 EKtot = 78270.1570 EPtot = -396478.3519 BOND = 1424.8635 ANGLE = 3658.4628 DIHED = 5390.9809 1-4 NB = 1780.0129 1-4 EEL = 24385.9510 VDWAALS = 52312.4528 EELEC = -485431.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 151473.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318205.5915 EKtot = 78180.5021 EPtot = -396386.0936 BOND = 1438.8538 ANGLE = 3744.3245 DIHED = 5347.7320 1-4 NB = 1779.4141 1-4 EEL = 24445.7964 VDWAALS = 53147.9802 EELEC = -486290.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 151474.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318206.1406 EKtot = 77920.2061 EPtot = -396126.3466 BOND = 1424.2398 ANGLE = 3782.1215 DIHED = 5414.5171 1-4 NB = 1790.0398 1-4 EEL = 24375.1962 VDWAALS = 52592.8739 EELEC = -485505.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 151475.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318205.7745 EKtot = 77947.6782 EPtot = -396153.4527 BOND = 1442.4159 ANGLE = 3780.5061 DIHED = 5410.4835 1-4 NB = 1731.8293 1-4 EEL = 24405.4583 VDWAALS = 52577.1262 EELEC = -485501.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 151476.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318205.9494 EKtot = 78307.3129 EPtot = -396513.2623 BOND = 1412.2986 ANGLE = 3730.3743 DIHED = 5374.7464 1-4 NB = 1800.9499 1-4 EEL = 24438.2205 VDWAALS = 52441.9721 EELEC = -485711.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 151477.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318205.8229 EKtot = 78107.8884 EPtot = -396313.7113 BOND = 1429.8181 ANGLE = 3688.9469 DIHED = 5445.5730 1-4 NB = 1809.5457 1-4 EEL = 24422.0918 VDWAALS = 52489.1395 EELEC = -485598.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 151478.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318206.4089 EKtot = 77925.3420 EPtot = -396131.7509 BOND = 1412.2567 ANGLE = 3662.8077 DIHED = 5403.4196 1-4 NB = 1791.9682 1-4 EEL = 24498.1480 VDWAALS = 52530.2836 EELEC = -485430.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 151479.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318205.7483 EKtot = 77838.6858 EPtot = -396044.4341 BOND = 1385.2936 ANGLE = 3702.9467 DIHED = 5402.7704 1-4 NB = 1825.5419 1-4 EEL = 24416.3435 VDWAALS = 52213.3272 EELEC = -484990.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 151480.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318206.8054 EKtot = 78029.3065 EPtot = -396236.1119 BOND = 1325.4430 ANGLE = 3658.3732 DIHED = 5353.9896 1-4 NB = 1844.4992 1-4 EEL = 24526.8070 VDWAALS = 52039.9306 EELEC = -484985.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 151481.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318207.8488 EKtot = 77848.4732 EPtot = -396056.3219 BOND = 1379.1654 ANGLE = 3687.1989 DIHED = 5379.3118 1-4 NB = 1805.1714 1-4 EEL = 24411.7299 VDWAALS = 52219.2888 EELEC = -484938.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 151482.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318208.4204 EKtot = 78160.6714 EPtot = -396369.0918 BOND = 1333.7474 ANGLE = 3669.8354 DIHED = 5374.8981 1-4 NB = 1801.3173 1-4 EEL = 24463.5584 VDWAALS = 52086.0704 EELEC = -485098.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 151483.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318206.5813 EKtot = 78022.4954 EPtot = -396229.0767 BOND = 1388.7994 ANGLE = 3660.6792 DIHED = 5411.7314 1-4 NB = 1768.5456 1-4 EEL = 24412.6043 VDWAALS = 52462.5149 EELEC = -485333.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 151484.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318206.8203 EKtot = 78024.6208 EPtot = -396231.4411 BOND = 1324.7196 ANGLE = 3796.5196 DIHED = 5398.6527 1-4 NB = 1765.8422 1-4 EEL = 24378.5966 VDWAALS = 52370.9345 EELEC = -485266.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 151485.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318207.7131 EKtot = 78097.3013 EPtot = -396305.0144 BOND = 1375.7815 ANGLE = 3671.4534 DIHED = 5350.4909 1-4 NB = 1797.1061 1-4 EEL = 24421.9284 VDWAALS = 52310.5913 EELEC = -485232.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 151486.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318206.6846 EKtot = 78321.0589 EPtot = -396527.7435 BOND = 1322.7020 ANGLE = 3708.4110 DIHED = 5364.7073 1-4 NB = 1819.9344 1-4 EEL = 24433.2780 VDWAALS = 52358.6550 EELEC = -485535.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 151487.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318207.3610 EKtot = 78328.8923 EPtot = -396536.2533 BOND = 1351.7911 ANGLE = 3679.8946 DIHED = 5389.6332 1-4 NB = 1799.9549 1-4 EEL = 24453.1996 VDWAALS = 52518.5844 EELEC = -485729.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 151488.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318205.7771 EKtot = 78072.8623 EPtot = -396278.6393 BOND = 1344.7045 ANGLE = 3719.9304 DIHED = 5412.8118 1-4 NB = 1788.0277 1-4 EEL = 24393.5171 VDWAALS = 52585.2683 EELEC = -485522.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 151489.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318206.7757 EKtot = 78350.7679 EPtot = -396557.5436 BOND = 1377.0454 ANGLE = 3715.4781 DIHED = 5359.1322 1-4 NB = 1795.4277 1-4 EEL = 24412.4136 VDWAALS = 52633.9952 EELEC = -485851.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 151490.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318207.4069 EKtot = 78067.9371 EPtot = -396275.3440 BOND = 1348.5856 ANGLE = 3694.1783 DIHED = 5391.7354 1-4 NB = 1754.2936 1-4 EEL = 24342.2034 VDWAALS = 52167.8084 EELEC = -484974.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 151491.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318207.6777 EKtot = 77872.0082 EPtot = -396079.6859 BOND = 1409.0069 ANGLE = 3735.9166 DIHED = 5409.5533 1-4 NB = 1780.7103 1-4 EEL = 24378.4373 VDWAALS = 52345.3373 EELEC = -485138.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 151492.000 TEMP(K) = 299.75 PRESS = 0.0 Etot = -318205.5584 EKtot = 77634.4915 EPtot = -395840.0498 BOND = 1434.5624 ANGLE = 3677.6395 DIHED = 5365.6033 1-4 NB = 1792.3582 1-4 EEL = 24358.1453 VDWAALS = 52755.5937 EELEC = -485223.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 151493.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318207.4209 EKtot = 78170.5092 EPtot = -396377.9302 BOND = 1351.5787 ANGLE = 3692.9556 DIHED = 5389.0786 1-4 NB = 1790.0335 1-4 EEL = 24447.1081 VDWAALS = 52593.8828 EELEC = -485642.5675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 151494.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318206.2038 EKtot = 77994.1800 EPtot = -396200.3838 BOND = 1440.4945 ANGLE = 3696.0290 DIHED = 5336.6294 1-4 NB = 1786.8647 1-4 EEL = 24388.3417 VDWAALS = 51969.6811 EELEC = -484818.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 151495.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318204.7330 EKtot = 78080.0834 EPtot = -396284.8164 BOND = 1437.3758 ANGLE = 3707.0660 DIHED = 5381.5655 1-4 NB = 1768.8050 1-4 EEL = 24366.6012 VDWAALS = 52398.9076 EELEC = -485345.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 151496.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318206.1510 EKtot = 77848.3793 EPtot = -396054.5302 BOND = 1436.5609 ANGLE = 3738.6714 DIHED = 5361.5181 1-4 NB = 1770.4202 1-4 EEL = 24380.5148 VDWAALS = 52464.9773 EELEC = -485207.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 151497.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318205.2912 EKtot = 78041.0003 EPtot = -396246.2914 BOND = 1410.9390 ANGLE = 3754.8386 DIHED = 5368.8503 1-4 NB = 1797.0094 1-4 EEL = 24436.1637 VDWAALS = 52622.3491 EELEC = -485636.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 151498.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318206.0791 EKtot = 77982.6081 EPtot = -396188.6872 BOND = 1436.3543 ANGLE = 3744.9040 DIHED = 5303.5458 1-4 NB = 1767.8736 1-4 EEL = 24383.6380 VDWAALS = 52740.0524 EELEC = -485565.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 151499.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318206.0137 EKtot = 78197.2057 EPtot = -396403.2195 BOND = 1398.9867 ANGLE = 3828.2342 DIHED = 5340.2605 1-4 NB = 1784.5005 1-4 EEL = 24394.2657 VDWAALS = 52252.9938 EELEC = -485402.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 151500.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318206.4544 EKtot = 78300.3296 EPtot = -396506.7840 BOND = 1459.8022 ANGLE = 3742.7231 DIHED = 5350.5525 1-4 NB = 1812.5133 1-4 EEL = 24408.4884 VDWAALS = 52801.6891 EELEC = -486082.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 151501.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318207.2651 EKtot = 78304.0282 EPtot = -396511.2933 BOND = 1387.1800 ANGLE = 3696.7655 DIHED = 5391.4629 1-4 NB = 1789.0898 1-4 EEL = 24404.0166 VDWAALS = 52519.2160 EELEC = -485699.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 151502.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318207.8508 EKtot = 78333.7951 EPtot = -396541.6459 BOND = 1414.1424 ANGLE = 3801.5454 DIHED = 5384.7947 1-4 NB = 1796.0176 1-4 EEL = 24414.6532 VDWAALS = 52251.6721 EELEC = -485604.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 151503.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318205.9816 EKtot = 78307.3873 EPtot = -396513.3689 BOND = 1400.5998 ANGLE = 3828.3818 DIHED = 5357.4278 1-4 NB = 1815.4544 1-4 EEL = 24440.2556 VDWAALS = 52232.2239 EELEC = -485587.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 151504.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -318207.1842 EKtot = 78635.7314 EPtot = -396842.9156 BOND = 1415.5033 ANGLE = 3737.7738 DIHED = 5361.5935 1-4 NB = 1790.9822 1-4 EEL = 24411.8080 VDWAALS = 52396.7208 EELEC = -485957.2973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 151505.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318207.5987 EKtot = 78330.7673 EPtot = -396538.3660 BOND = 1405.0742 ANGLE = 3851.8251 DIHED = 5352.1389 1-4 NB = 1721.6840 1-4 EEL = 24385.3968 VDWAALS = 52918.4179 EELEC = -486172.9030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 151506.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318207.1507 EKtot = 78025.7125 EPtot = -396232.8632 BOND = 1440.4046 ANGLE = 3818.2043 DIHED = 5350.6109 1-4 NB = 1769.1728 1-4 EEL = 24397.9059 VDWAALS = 52084.9926 EELEC = -485094.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 151507.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318206.7898 EKtot = 77997.1336 EPtot = -396203.9235 BOND = 1416.6724 ANGLE = 3743.9001 DIHED = 5341.7375 1-4 NB = 1770.1607 1-4 EEL = 24405.3691 VDWAALS = 52345.3406 EELEC = -485227.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 151508.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318206.1507 EKtot = 78200.9700 EPtot = -396407.1207 BOND = 1372.6280 ANGLE = 3815.9482 DIHED = 5347.8365 1-4 NB = 1798.5025 1-4 EEL = 24382.4420 VDWAALS = 52399.5569 EELEC = -485524.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 151509.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318208.1994 EKtot = 78290.4643 EPtot = -396498.6637 BOND = 1339.4627 ANGLE = 3723.4503 DIHED = 5364.1574 1-4 NB = 1807.9200 1-4 EEL = 24455.9982 VDWAALS = 52043.0086 EELEC = -485232.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 151510.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318207.4714 EKtot = 78002.9722 EPtot = -396210.4436 BOND = 1334.7866 ANGLE = 3735.2894 DIHED = 5360.2792 1-4 NB = 1766.7254 1-4 EEL = 24460.8708 VDWAALS = 52487.7879 EELEC = -485356.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 151511.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318207.1220 EKtot = 78073.5377 EPtot = -396280.6597 BOND = 1398.7771 ANGLE = 3759.6331 DIHED = 5346.7609 1-4 NB = 1776.8296 1-4 EEL = 24326.6818 VDWAALS = 52419.3763 EELEC = -485308.7184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 151512.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318206.1286 EKtot = 78248.8785 EPtot = -396455.0072 BOND = 1392.0010 ANGLE = 3788.6078 DIHED = 5391.3360 1-4 NB = 1797.2727 1-4 EEL = 24416.7124 VDWAALS = 52358.8721 EELEC = -485599.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 151513.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318206.5464 EKtot = 77834.1717 EPtot = -396040.7181 BOND = 1377.3358 ANGLE = 3753.4001 DIHED = 5363.4068 1-4 NB = 1789.3423 1-4 EEL = 24352.5400 VDWAALS = 52844.4389 EELEC = -485521.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 151514.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318206.1056 EKtot = 78019.6571 EPtot = -396225.7628 BOND = 1433.5892 ANGLE = 3658.8323 DIHED = 5357.4872 1-4 NB = 1807.6496 1-4 EEL = 24389.4306 VDWAALS = 52428.0880 EELEC = -485300.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 151515.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318205.2267 EKtot = 78089.9748 EPtot = -396295.2015 BOND = 1405.2518 ANGLE = 3771.2467 DIHED = 5391.3440 1-4 NB = 1782.1899 1-4 EEL = 24389.4537 VDWAALS = 52356.5016 EELEC = -485391.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 151516.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318205.9229 EKtot = 78177.7985 EPtot = -396383.7215 BOND = 1365.6420 ANGLE = 3757.5256 DIHED = 5370.1590 1-4 NB = 1787.6636 1-4 EEL = 24363.2516 VDWAALS = 52595.1667 EELEC = -485623.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 151517.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318205.8359 EKtot = 78195.3017 EPtot = -396401.1376 BOND = 1438.6550 ANGLE = 3791.8514 DIHED = 5386.8147 1-4 NB = 1766.7366 1-4 EEL = 24349.6696 VDWAALS = 53002.8414 EELEC = -486137.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 151518.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318207.2363 EKtot = 77845.3490 EPtot = -396052.5853 BOND = 1439.7800 ANGLE = 3673.8695 DIHED = 5372.6620 1-4 NB = 1771.6449 1-4 EEL = 24426.7758 VDWAALS = 52042.7015 EELEC = -484780.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 151519.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318206.8101 EKtot = 78061.7741 EPtot = -396268.5843 BOND = 1425.4328 ANGLE = 3687.9671 DIHED = 5353.5836 1-4 NB = 1814.3214 1-4 EEL = 24417.4463 VDWAALS = 52519.4159 EELEC = -485486.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 151520.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318206.7419 EKtot = 78374.1495 EPtot = -396580.8914 BOND = 1411.1931 ANGLE = 3726.5055 DIHED = 5411.3434 1-4 NB = 1771.0615 1-4 EEL = 24381.1038 VDWAALS = 52338.0594 EELEC = -485620.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 151521.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318205.1252 EKtot = 78070.9912 EPtot = -396276.1164 BOND = 1483.4046 ANGLE = 3776.3734 DIHED = 5390.8927 1-4 NB = 1811.7227 1-4 EEL = 24421.9823 VDWAALS = 52831.4245 EELEC = -485991.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 151522.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318207.7078 EKtot = 78196.7240 EPtot = -396404.4318 BOND = 1501.7446 ANGLE = 3702.9223 DIHED = 5407.5545 1-4 NB = 1767.3859 1-4 EEL = 24398.7422 VDWAALS = 52840.0238 EELEC = -486022.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 151523.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318207.5539 EKtot = 77935.6210 EPtot = -396143.1749 BOND = 1432.9046 ANGLE = 3811.0591 DIHED = 5375.3949 1-4 NB = 1772.3189 1-4 EEL = 24416.7283 VDWAALS = 52691.0474 EELEC = -485642.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 151524.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -318207.0023 EKtot = 78684.9767 EPtot = -396891.9790 BOND = 1401.9037 ANGLE = 3727.4780 DIHED = 5397.6716 1-4 NB = 1776.3826 1-4 EEL = 24427.6561 VDWAALS = 52445.3086 EELEC = -486068.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 151525.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318205.0140 EKtot = 77905.9498 EPtot = -396110.9639 BOND = 1447.1432 ANGLE = 3738.1892 DIHED = 5336.9569 1-4 NB = 1793.8621 1-4 EEL = 24387.6534 VDWAALS = 52160.0272 EELEC = -484974.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 151526.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318207.1121 EKtot = 78026.9357 EPtot = -396234.0478 BOND = 1367.0532 ANGLE = 3775.0162 DIHED = 5413.6704 1-4 NB = 1814.6119 1-4 EEL = 24419.9246 VDWAALS = 52628.4688 EELEC = -485652.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 151527.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318206.1390 EKtot = 77820.8936 EPtot = -396027.0326 BOND = 1420.3395 ANGLE = 3771.6106 DIHED = 5429.5597 1-4 NB = 1794.6062 1-4 EEL = 24410.3860 VDWAALS = 52094.6540 EELEC = -484948.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 151528.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318205.0971 EKtot = 78047.3319 EPtot = -396252.4290 BOND = 1400.6203 ANGLE = 3774.3234 DIHED = 5369.6207 1-4 NB = 1771.5298 1-4 EEL = 24432.4904 VDWAALS = 52103.2412 EELEC = -485104.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 151529.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318209.0487 EKtot = 78225.1931 EPtot = -396434.2417 BOND = 1361.7260 ANGLE = 3723.1801 DIHED = 5446.6936 1-4 NB = 1786.9909 1-4 EEL = 24385.1675 VDWAALS = 52857.5848 EELEC = -485995.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 151530.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318207.1521 EKtot = 77914.9540 EPtot = -396122.1061 BOND = 1401.7569 ANGLE = 3764.1917 DIHED = 5397.8395 1-4 NB = 1809.0713 1-4 EEL = 24453.7448 VDWAALS = 52429.2813 EELEC = -485377.9915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 151531.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318206.8228 EKtot = 78046.7692 EPtot = -396253.5920 BOND = 1407.8279 ANGLE = 3683.1584 DIHED = 5388.9872 1-4 NB = 1806.4237 1-4 EEL = 24407.4928 VDWAALS = 52253.2991 EELEC = -485200.7811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 151532.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318206.1644 EKtot = 78031.6852 EPtot = -396237.8496 BOND = 1424.7387 ANGLE = 3793.2119 DIHED = 5339.6618 1-4 NB = 1783.7163 1-4 EEL = 24331.2103 VDWAALS = 51845.7653 EELEC = -484756.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 151533.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318206.4871 EKtot = 78100.6281 EPtot = -396307.1151 BOND = 1407.8428 ANGLE = 3761.7735 DIHED = 5385.0668 1-4 NB = 1795.8489 1-4 EEL = 24451.9004 VDWAALS = 52462.7002 EELEC = -485572.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 151534.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318207.4038 EKtot = 78108.6759 EPtot = -396316.0797 BOND = 1411.7915 ANGLE = 3712.0095 DIHED = 5384.4410 1-4 NB = 1806.5481 1-4 EEL = 24482.3008 VDWAALS = 52364.2468 EELEC = -485477.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 151535.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318207.1160 EKtot = 78153.6483 EPtot = -396360.7643 BOND = 1408.4176 ANGLE = 3684.2985 DIHED = 5392.3501 1-4 NB = 1786.4525 1-4 EEL = 24455.0547 VDWAALS = 52619.7933 EELEC = -485707.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 151536.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318207.4512 EKtot = 78020.0447 EPtot = -396227.4959 BOND = 1375.6428 ANGLE = 3750.0079 DIHED = 5348.1130 1-4 NB = 1796.0934 1-4 EEL = 24455.7747 VDWAALS = 52586.0657 EELEC = -485539.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 151537.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318205.5445 EKtot = 77789.8141 EPtot = -395995.3587 BOND = 1436.0100 ANGLE = 3705.4875 DIHED = 5382.9851 1-4 NB = 1771.4144 1-4 EEL = 24351.3111 VDWAALS = 52232.6040 EELEC = -484875.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 151538.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318207.1967 EKtot = 78126.2116 EPtot = -396333.4083 BOND = 1398.9431 ANGLE = 3797.2353 DIHED = 5405.6067 1-4 NB = 1777.0861 1-4 EEL = 24430.3397 VDWAALS = 52403.2432 EELEC = -485545.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 151539.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318206.9212 EKtot = 78142.8772 EPtot = -396349.7984 BOND = 1357.6541 ANGLE = 3790.2443 DIHED = 5387.2666 1-4 NB = 1787.6983 1-4 EEL = 24388.9535 VDWAALS = 52238.0711 EELEC = -485299.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 151540.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318206.4503 EKtot = 78000.3712 EPtot = -396206.8215 BOND = 1400.9504 ANGLE = 3756.8435 DIHED = 5429.3674 1-4 NB = 1799.3952 1-4 EEL = 24413.9864 VDWAALS = 52464.2276 EELEC = -485471.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 151541.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318205.5236 EKtot = 78101.4324 EPtot = -396306.9560 BOND = 1393.2166 ANGLE = 3879.4682 DIHED = 5387.7933 1-4 NB = 1779.0258 1-4 EEL = 24424.4961 VDWAALS = 51935.8450 EELEC = -485106.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 151542.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318207.3387 EKtot = 78048.6118 EPtot = -396255.9504 BOND = 1356.6951 ANGLE = 3708.7389 DIHED = 5383.7553 1-4 NB = 1789.5914 1-4 EEL = 24485.1598 VDWAALS = 52482.8575 EELEC = -485462.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 151543.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318205.9540 EKtot = 78111.3944 EPtot = -396317.3484 BOND = 1419.9742 ANGLE = 3744.8410 DIHED = 5378.9801 1-4 NB = 1776.1473 1-4 EEL = 24401.2444 VDWAALS = 52516.9457 EELEC = -485555.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 151544.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318206.3895 EKtot = 77929.6972 EPtot = -396136.0867 BOND = 1413.1230 ANGLE = 3762.0047 DIHED = 5403.7511 1-4 NB = 1807.5386 1-4 EEL = 24477.0357 VDWAALS = 52218.2603 EELEC = -485217.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 151545.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318206.7007 EKtot = 78064.1699 EPtot = -396270.8705 BOND = 1380.5914 ANGLE = 3726.8795 DIHED = 5414.4767 1-4 NB = 1809.0464 1-4 EEL = 24380.9618 VDWAALS = 53446.9595 EELEC = -486429.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 151546.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318205.7952 EKtot = 78103.9145 EPtot = -396309.7097 BOND = 1399.4360 ANGLE = 3680.4987 DIHED = 5380.0517 1-4 NB = 1765.6421 1-4 EEL = 24463.1042 VDWAALS = 52381.8981 EELEC = -485380.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 151547.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318207.9554 EKtot = 77966.6172 EPtot = -396174.5726 BOND = 1394.1113 ANGLE = 3669.7170 DIHED = 5386.3001 1-4 NB = 1811.2447 1-4 EEL = 24458.0740 VDWAALS = 52276.6555 EELEC = -485170.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 151548.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318207.9488 EKtot = 78349.7808 EPtot = -396557.7297 BOND = 1427.5439 ANGLE = 3705.8014 DIHED = 5395.6082 1-4 NB = 1821.2179 1-4 EEL = 24412.7381 VDWAALS = 52450.6197 EELEC = -485771.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 151549.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318207.5730 EKtot = 78050.6377 EPtot = -396258.2107 BOND = 1352.1736 ANGLE = 3718.7578 DIHED = 5383.1184 1-4 NB = 1793.3428 1-4 EEL = 24474.5931 VDWAALS = 52724.0237 EELEC = -485704.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 151550.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318205.4400 EKtot = 78038.5969 EPtot = -396244.0369 BOND = 1403.6436 ANGLE = 3712.7176 DIHED = 5354.4383 1-4 NB = 1790.1661 1-4 EEL = 24429.5816 VDWAALS = 52369.5712 EELEC = -485304.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 151551.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318207.4327 EKtot = 78151.5605 EPtot = -396358.9931 BOND = 1414.5803 ANGLE = 3672.7769 DIHED = 5328.1470 1-4 NB = 1782.2995 1-4 EEL = 24380.8281 VDWAALS = 52748.0564 EELEC = -485685.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 151552.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318205.3183 EKtot = 78384.0798 EPtot = -396589.3981 BOND = 1374.1818 ANGLE = 3739.6413 DIHED = 5411.2012 1-4 NB = 1794.2510 1-4 EEL = 24405.4170 VDWAALS = 53279.8982 EELEC = -486593.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 151553.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318207.0500 EKtot = 78181.4601 EPtot = -396388.5101 BOND = 1413.4736 ANGLE = 3692.9440 DIHED = 5348.9923 1-4 NB = 1820.5179 1-4 EEL = 24458.7853 VDWAALS = 52581.2315 EELEC = -485704.4549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 151554.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318206.8742 EKtot = 78156.1144 EPtot = -396362.9886 BOND = 1377.1935 ANGLE = 3669.1182 DIHED = 5380.3058 1-4 NB = 1825.9832 1-4 EEL = 24506.5651 VDWAALS = 52578.7205 EELEC = -485700.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 151555.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318206.6807 EKtot = 78029.9476 EPtot = -396236.6283 BOND = 1396.9582 ANGLE = 3679.5122 DIHED = 5384.7669 1-4 NB = 1799.9102 1-4 EEL = 24450.9492 VDWAALS = 52105.6882 EELEC = -485054.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 151556.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318205.5876 EKtot = 77759.7243 EPtot = -395965.3119 BOND = 1398.4495 ANGLE = 3735.0898 DIHED = 5415.8090 1-4 NB = 1802.2111 1-4 EEL = 24355.3898 VDWAALS = 52782.0419 EELEC = -485454.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 151557.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318206.6170 EKtot = 78005.8626 EPtot = -396212.4796 BOND = 1371.9007 ANGLE = 3711.9825 DIHED = 5382.2567 1-4 NB = 1821.1194 1-4 EEL = 24390.1670 VDWAALS = 51892.6342 EELEC = -484782.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 151558.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318206.3037 EKtot = 77911.2509 EPtot = -396117.5546 BOND = 1401.5479 ANGLE = 3670.4278 DIHED = 5376.8961 1-4 NB = 1808.0735 1-4 EEL = 24495.0057 VDWAALS = 52198.5053 EELEC = -485068.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 151559.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318207.0327 EKtot = 78355.5736 EPtot = -396562.6063 BOND = 1369.7389 ANGLE = 3635.7311 DIHED = 5394.2245 1-4 NB = 1804.1950 1-4 EEL = 24557.9674 VDWAALS = 52838.3961 EELEC = -486162.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 151560.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318207.2808 EKtot = 77973.6860 EPtot = -396180.9668 BOND = 1374.9185 ANGLE = 3788.1957 DIHED = 5367.7042 1-4 NB = 1789.9571 1-4 EEL = 24445.8456 VDWAALS = 52868.7227 EELEC = -485816.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 151561.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318207.0043 EKtot = 78118.8634 EPtot = -396325.8677 BOND = 1381.1620 ANGLE = 3720.6443 DIHED = 5362.5763 1-4 NB = 1787.2068 1-4 EEL = 24423.1413 VDWAALS = 52475.4143 EELEC = -485476.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 151562.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318205.9984 EKtot = 77788.4194 EPtot = -395994.4178 BOND = 1357.3112 ANGLE = 3735.8658 DIHED = 5394.5498 1-4 NB = 1777.1686 1-4 EEL = 24410.4901 VDWAALS = 52025.0784 EELEC = -484694.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 151563.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318207.9892 EKtot = 77955.8487 EPtot = -396163.8379 BOND = 1421.6235 ANGLE = 3665.1614 DIHED = 5380.8246 1-4 NB = 1750.7031 1-4 EEL = 24404.8206 VDWAALS = 51908.5867 EELEC = -484695.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 151564.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318205.6124 EKtot = 78224.8533 EPtot = -396430.4658 BOND = 1432.5412 ANGLE = 3743.3376 DIHED = 5394.9327 1-4 NB = 1782.4034 1-4 EEL = 24398.6310 VDWAALS = 52553.6503 EELEC = -485735.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 151565.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318207.7304 EKtot = 78059.3080 EPtot = -396267.0384 BOND = 1401.9951 ANGLE = 3595.5302 DIHED = 5362.9009 1-4 NB = 1811.5186 1-4 EEL = 24460.2774 VDWAALS = 52346.7942 EELEC = -485246.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 151566.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318208.0111 EKtot = 78117.4338 EPtot = -396325.4448 BOND = 1381.4552 ANGLE = 3701.0546 DIHED = 5375.7512 1-4 NB = 1755.4889 1-4 EEL = 24417.3119 VDWAALS = 52392.3321 EELEC = -485348.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 151567.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318205.6205 EKtot = 77800.6763 EPtot = -396006.2969 BOND = 1376.7669 ANGLE = 3679.5892 DIHED = 5392.3465 1-4 NB = 1777.3401 1-4 EEL = 24489.4284 VDWAALS = 52453.8747 EELEC = -485175.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 151568.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318206.3806 EKtot = 78129.5472 EPtot = -396335.9278 BOND = 1404.5334 ANGLE = 3665.5971 DIHED = 5405.1289 1-4 NB = 1751.0783 1-4 EEL = 24400.6844 VDWAALS = 52376.3602 EELEC = -485339.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 151569.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318204.8130 EKtot = 77954.5854 EPtot = -396159.3983 BOND = 1413.1070 ANGLE = 3704.9895 DIHED = 5442.4164 1-4 NB = 1751.2842 1-4 EEL = 24342.7409 VDWAALS = 52232.0468 EELEC = -485045.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 151570.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318206.6321 EKtot = 77907.3311 EPtot = -396113.9632 BOND = 1439.9384 ANGLE = 3677.1977 DIHED = 5388.0222 1-4 NB = 1818.3517 1-4 EEL = 24463.7749 VDWAALS = 52671.1057 EELEC = -485572.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 151571.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318207.6039 EKtot = 78145.1223 EPtot = -396352.7263 BOND = 1397.2124 ANGLE = 3639.8614 DIHED = 5375.8813 1-4 NB = 1817.4147 1-4 EEL = 24480.3726 VDWAALS = 52552.8287 EELEC = -485616.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 151572.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318207.0797 EKtot = 78411.7171 EPtot = -396618.7968 BOND = 1391.7801 ANGLE = 3693.9524 DIHED = 5366.1880 1-4 NB = 1787.9751 1-4 EEL = 24423.0463 VDWAALS = 52575.9719 EELEC = -485857.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7065E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 151573.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318205.2030 EKtot = 77917.5614 EPtot = -396122.7644 BOND = 1384.0109 ANGLE = 3735.7055 DIHED = 5344.6206 1-4 NB = 1790.0271 1-4 EEL = 24350.5041 VDWAALS = 52358.8032 EELEC = -485086.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 151574.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318204.2151 EKtot = 77801.7272 EPtot = -396005.9422 BOND = 1367.3514 ANGLE = 3672.7472 DIHED = 5365.1316 1-4 NB = 1821.3755 1-4 EEL = 24495.4048 VDWAALS = 52494.2304 EELEC = -485222.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 151575.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318205.1213 EKtot = 77826.1830 EPtot = -396031.3043 BOND = 1403.0254 ANGLE = 3698.0459 DIHED = 5400.1193 1-4 NB = 1751.6101 1-4 EEL = 24409.4587 VDWAALS = 52403.2860 EELEC = -485096.8498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 151576.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318205.6670 EKtot = 78015.5094 EPtot = -396221.1764 BOND = 1332.1371 ANGLE = 3736.0964 DIHED = 5430.5967 1-4 NB = 1805.9887 1-4 EEL = 24386.7976 VDWAALS = 52515.5207 EELEC = -485428.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 151577.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318206.1226 EKtot = 78242.8113 EPtot = -396448.9338 BOND = 1367.5998 ANGLE = 3712.9273 DIHED = 5371.5125 1-4 NB = 1773.2818 1-4 EEL = 24448.4393 VDWAALS = 52423.9366 EELEC = -485546.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 151578.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318205.4882 EKtot = 78023.4759 EPtot = -396228.9641 BOND = 1436.8745 ANGLE = 3633.2667 DIHED = 5403.1438 1-4 NB = 1781.8523 1-4 EEL = 24438.3797 VDWAALS = 51964.2939 EELEC = -484886.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 151579.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318207.1317 EKtot = 77976.4999 EPtot = -396183.6316 BOND = 1377.1045 ANGLE = 3735.4072 DIHED = 5365.5499 1-4 NB = 1815.6668 1-4 EEL = 24397.0019 VDWAALS = 52569.9657 EELEC = -485444.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 151580.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318207.3116 EKtot = 78298.5627 EPtot = -396505.8742 BOND = 1419.1759 ANGLE = 3704.8697 DIHED = 5394.2858 1-4 NB = 1800.0226 1-4 EEL = 24452.5122 VDWAALS = 52436.7104 EELEC = -485713.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 151581.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318205.3135 EKtot = 78047.7379 EPtot = -396253.0514 BOND = 1396.3356 ANGLE = 3686.6558 DIHED = 5406.5923 1-4 NB = 1801.0196 1-4 EEL = 24419.0179 VDWAALS = 52149.9042 EELEC = -485112.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 151582.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318204.7925 EKtot = 77830.3112 EPtot = -396035.1038 BOND = 1436.9284 ANGLE = 3670.2094 DIHED = 5384.6620 1-4 NB = 1783.7277 1-4 EEL = 24443.6149 VDWAALS = 52161.8337 EELEC = -484916.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 151583.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -318206.4012 EKtot = 78575.6243 EPtot = -396782.0255 BOND = 1426.4461 ANGLE = 3675.6704 DIHED = 5361.2950 1-4 NB = 1787.1636 1-4 EEL = 24447.7852 VDWAALS = 52580.1317 EELEC = -486060.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 151584.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318205.2367 EKtot = 78039.5948 EPtot = -396244.8316 BOND = 1428.1777 ANGLE = 3679.3991 DIHED = 5420.1789 1-4 NB = 1827.7982 1-4 EEL = 24451.1353 VDWAALS = 52164.6446 EELEC = -485216.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 151585.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318206.7019 EKtot = 78007.9288 EPtot = -396214.6307 BOND = 1378.2750 ANGLE = 3680.3205 DIHED = 5400.7546 1-4 NB = 1815.3478 1-4 EEL = 24440.4311 VDWAALS = 53058.5586 EELEC = -485988.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 151586.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318207.0030 EKtot = 78011.1402 EPtot = -396218.1432 BOND = 1299.6919 ANGLE = 3735.9917 DIHED = 5346.6377 1-4 NB = 1784.5821 1-4 EEL = 24405.3171 VDWAALS = 51970.4852 EELEC = -484760.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 151587.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318206.3466 EKtot = 78258.3425 EPtot = -396464.6890 BOND = 1425.6792 ANGLE = 3713.3717 DIHED = 5424.8616 1-4 NB = 1781.3199 1-4 EEL = 24380.8248 VDWAALS = 52646.9682 EELEC = -485837.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 151588.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318205.3140 EKtot = 78086.0273 EPtot = -396291.3413 BOND = 1383.2951 ANGLE = 3696.7720 DIHED = 5394.5587 1-4 NB = 1772.9007 1-4 EEL = 24429.5726 VDWAALS = 52446.9221 EELEC = -485415.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 151589.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318207.0412 EKtot = 77948.1414 EPtot = -396155.1827 BOND = 1382.2818 ANGLE = 3706.0798 DIHED = 5351.2216 1-4 NB = 1781.6713 1-4 EEL = 24472.4132 VDWAALS = 52507.2723 EELEC = -485356.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 151590.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318206.4090 EKtot = 78142.7208 EPtot = -396349.1298 BOND = 1438.2133 ANGLE = 3645.8232 DIHED = 5414.7592 1-4 NB = 1793.9507 1-4 EEL = 24430.5921 VDWAALS = 52556.3604 EELEC = -485628.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 151591.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318206.8952 EKtot = 78077.0718 EPtot = -396283.9670 BOND = 1382.5277 ANGLE = 3713.4592 DIHED = 5404.0937 1-4 NB = 1780.4437 1-4 EEL = 24430.3902 VDWAALS = 52639.4363 EELEC = -485634.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 151592.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318204.8101 EKtot = 78352.7245 EPtot = -396557.5346 BOND = 1349.8645 ANGLE = 3718.6075 DIHED = 5359.8992 1-4 NB = 1780.8979 1-4 EEL = 24350.0275 VDWAALS = 52830.4258 EELEC = -485947.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 151593.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318207.3333 EKtot = 78135.0943 EPtot = -396342.4275 BOND = 1388.6730 ANGLE = 3776.8296 DIHED = 5406.3169 1-4 NB = 1813.7435 1-4 EEL = 24433.6077 VDWAALS = 52424.1348 EELEC = -485585.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 151594.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318205.2654 EKtot = 77786.1148 EPtot = -395991.3802 BOND = 1403.5285 ANGLE = 3758.6030 DIHED = 5364.6513 1-4 NB = 1775.8570 1-4 EEL = 24352.5370 VDWAALS = 51960.9540 EELEC = -484607.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 151595.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -318205.8726 EKtot = 77690.2696 EPtot = -395896.1422 BOND = 1397.3634 ANGLE = 3645.2850 DIHED = 5403.2446 1-4 NB = 1790.3636 1-4 EEL = 24369.5618 VDWAALS = 52661.8459 EELEC = -485163.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 151596.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318206.3973 EKtot = 78026.7093 EPtot = -396233.1065 BOND = 1400.2992 ANGLE = 3689.7892 DIHED = 5345.3025 1-4 NB = 1826.4043 1-4 EEL = 24371.8033 VDWAALS = 52174.6319 EELEC = -485041.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 151597.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318207.3130 EKtot = 78602.6015 EPtot = -396809.9145 BOND = 1359.5271 ANGLE = 3776.3802 DIHED = 5389.6880 1-4 NB = 1783.2808 1-4 EEL = 24379.4634 VDWAALS = 52393.5221 EELEC = -485891.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 151598.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318207.6431 EKtot = 78216.7823 EPtot = -396424.4254 BOND = 1367.0876 ANGLE = 3675.5979 DIHED = 5376.3161 1-4 NB = 1803.0127 1-4 EEL = 24446.5966 VDWAALS = 52673.4883 EELEC = -485766.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 151599.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318205.3718 EKtot = 78088.4082 EPtot = -396293.7800 BOND = 1341.7029 ANGLE = 3797.4761 DIHED = 5365.1385 1-4 NB = 1801.4305 1-4 EEL = 24427.0473 VDWAALS = 52374.5679 EELEC = -485401.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 151600.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318207.1189 EKtot = 78453.9341 EPtot = -396661.0530 BOND = 1344.8624 ANGLE = 3706.6220 DIHED = 5389.2291 1-4 NB = 1798.3854 1-4 EEL = 24405.5385 VDWAALS = 52236.5500 EELEC = -485542.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 151601.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318206.6140 EKtot = 77868.2952 EPtot = -396074.9092 BOND = 1398.6291 ANGLE = 3694.0019 DIHED = 5369.2136 1-4 NB = 1802.8975 1-4 EEL = 24427.8139 VDWAALS = 51919.6037 EELEC = -484687.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 151602.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318207.6680 EKtot = 78177.7906 EPtot = -396385.4586 BOND = 1422.6467 ANGLE = 3751.8037 DIHED = 5385.7629 1-4 NB = 1799.4403 1-4 EEL = 24391.5934 VDWAALS = 52684.1962 EELEC = -485820.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 151603.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318207.2940 EKtot = 78022.7491 EPtot = -396230.0431 BOND = 1335.1037 ANGLE = 3698.9730 DIHED = 5379.2322 1-4 NB = 1817.5952 1-4 EEL = 24436.6605 VDWAALS = 52448.8261 EELEC = -485346.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 151604.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318206.1956 EKtot = 78190.7278 EPtot = -396396.9235 BOND = 1381.9394 ANGLE = 3673.4572 DIHED = 5342.3200 1-4 NB = 1803.7134 1-4 EEL = 24474.0097 VDWAALS = 52451.4642 EELEC = -485523.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 151605.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318205.8691 EKtot = 78024.2260 EPtot = -396230.0951 BOND = 1423.6437 ANGLE = 3673.0883 DIHED = 5384.1529 1-4 NB = 1812.8797 1-4 EEL = 24526.0638 VDWAALS = 52459.9205 EELEC = -485509.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 151606.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318206.3613 EKtot = 78150.1994 EPtot = -396356.5606 BOND = 1409.1587 ANGLE = 3625.2691 DIHED = 5353.3388 1-4 NB = 1818.0822 1-4 EEL = 24436.3828 VDWAALS = 52335.7857 EELEC = -485334.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 151607.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318206.8337 EKtot = 77873.0288 EPtot = -396079.8625 BOND = 1405.1832 ANGLE = 3752.6984 DIHED = 5348.5331 1-4 NB = 1771.4493 1-4 EEL = 24442.7939 VDWAALS = 52903.0422 EELEC = -485703.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 151608.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318204.7803 EKtot = 77764.3345 EPtot = -395969.1149 BOND = 1344.9220 ANGLE = 3724.9289 DIHED = 5353.8995 1-4 NB = 1795.1278 1-4 EEL = 24415.1925 VDWAALS = 52321.9210 EELEC = -484925.1066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 151609.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318206.6176 EKtot = 78199.7438 EPtot = -396406.3613 BOND = 1337.4107 ANGLE = 3718.5853 DIHED = 5370.8492 1-4 NB = 1778.6249 1-4 EEL = 24397.9642 VDWAALS = 52314.5833 EELEC = -485324.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 151610.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318207.3276 EKtot = 78070.8497 EPtot = -396278.1774 BOND = 1372.5275 ANGLE = 3643.1163 DIHED = 5395.4954 1-4 NB = 1768.6787 1-4 EEL = 24438.7075 VDWAALS = 52324.7435 EELEC = -485221.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 151611.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318207.2164 EKtot = 77919.8366 EPtot = -396127.0530 BOND = 1318.1494 ANGLE = 3647.0545 DIHED = 5376.9055 1-4 NB = 1808.2358 1-4 EEL = 24526.6381 VDWAALS = 52432.0530 EELEC = -485236.0894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 151612.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318205.8482 EKtot = 78245.8742 EPtot = -396451.7224 BOND = 1436.1456 ANGLE = 3611.9466 DIHED = 5347.3558 1-4 NB = 1807.6839 1-4 EEL = 24474.9205 VDWAALS = 52229.1858 EELEC = -485358.9606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 151613.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318207.7176 EKtot = 78181.5477 EPtot = -396389.2653 BOND = 1356.7000 ANGLE = 3655.2717 DIHED = 5390.3856 1-4 NB = 1791.6570 1-4 EEL = 24455.4482 VDWAALS = 52228.4138 EELEC = -485267.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 151614.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318205.1125 EKtot = 78048.8080 EPtot = -396253.9204 BOND = 1422.5901 ANGLE = 3690.2355 DIHED = 5407.5319 1-4 NB = 1773.6428 1-4 EEL = 24427.9999 VDWAALS = 52510.2525 EELEC = -485486.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 151615.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318206.8930 EKtot = 78048.7129 EPtot = -396255.6058 BOND = 1347.9302 ANGLE = 3684.3629 DIHED = 5385.3342 1-4 NB = 1787.3286 1-4 EEL = 24461.2250 VDWAALS = 52685.8164 EELEC = -485607.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 151616.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318206.6665 EKtot = 78346.5402 EPtot = -396553.2067 BOND = 1368.4478 ANGLE = 3714.9811 DIHED = 5389.5308 1-4 NB = 1797.8496 1-4 EEL = 24395.3130 VDWAALS = 52139.5192 EELEC = -485358.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 151617.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318206.7617 EKtot = 78079.1667 EPtot = -396285.9285 BOND = 1368.2308 ANGLE = 3651.2849 DIHED = 5347.5372 1-4 NB = 1814.1487 1-4 EEL = 24485.7667 VDWAALS = 51885.6372 EELEC = -484838.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 151618.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318207.3967 EKtot = 78015.6168 EPtot = -396223.0135 BOND = 1399.0316 ANGLE = 3611.0494 DIHED = 5352.7955 1-4 NB = 1782.4058 1-4 EEL = 24413.4104 VDWAALS = 52305.3357 EELEC = -485087.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 151619.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318207.5076 EKtot = 78203.5522 EPtot = -396411.0598 BOND = 1409.6298 ANGLE = 3665.6430 DIHED = 5381.4873 1-4 NB = 1792.6078 1-4 EEL = 24446.8587 VDWAALS = 52160.9050 EELEC = -485268.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 151620.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318206.2003 EKtot = 77958.6689 EPtot = -396164.8691 BOND = 1334.6421 ANGLE = 3669.0503 DIHED = 5350.0016 1-4 NB = 1821.4333 1-4 EEL = 24440.0024 VDWAALS = 52601.8296 EELEC = -485381.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 151621.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318205.8821 EKtot = 78076.9874 EPtot = -396282.8694 BOND = 1391.9851 ANGLE = 3728.4272 DIHED = 5332.4453 1-4 NB = 1783.6597 1-4 EEL = 24480.4696 VDWAALS = 52265.0600 EELEC = -485264.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 151622.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318206.7500 EKtot = 78234.8173 EPtot = -396441.5673 BOND = 1332.6569 ANGLE = 3696.7168 DIHED = 5381.6274 1-4 NB = 1820.7240 1-4 EEL = 24491.7055 VDWAALS = 52148.6138 EELEC = -485313.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 151623.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318207.7075 EKtot = 78230.5653 EPtot = -396438.2728 BOND = 1361.3235 ANGLE = 3693.5422 DIHED = 5391.8632 1-4 NB = 1790.6829 1-4 EEL = 24449.3076 VDWAALS = 52509.0539 EELEC = -485634.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 151624.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318205.3096 EKtot = 78196.3086 EPtot = -396401.6182 BOND = 1387.1577 ANGLE = 3728.8482 DIHED = 5389.9068 1-4 NB = 1774.7098 1-4 EEL = 24379.5524 VDWAALS = 52121.7675 EELEC = -485183.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 151625.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318205.3191 EKtot = 78113.9885 EPtot = -396319.3076 BOND = 1400.0604 ANGLE = 3724.8853 DIHED = 5341.5276 1-4 NB = 1769.1832 1-4 EEL = 24433.7145 VDWAALS = 52285.8449 EELEC = -485274.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 151626.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318205.4057 EKtot = 78198.5090 EPtot = -396403.9147 BOND = 1407.3910 ANGLE = 3717.2147 DIHED = 5357.1209 1-4 NB = 1766.4455 1-4 EEL = 24422.1031 VDWAALS = 52244.6189 EELEC = -485318.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 151627.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318205.7556 EKtot = 77912.0192 EPtot = -396117.7748 BOND = 1374.7560 ANGLE = 3669.8409 DIHED = 5309.2871 1-4 NB = 1806.5731 1-4 EEL = 24441.7852 VDWAALS = 52433.4496 EELEC = -485153.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 151628.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318208.0589 EKtot = 78176.5860 EPtot = -396384.6449 BOND = 1385.0738 ANGLE = 3722.2899 DIHED = 5387.4734 1-4 NB = 1794.3655 1-4 EEL = 24443.3659 VDWAALS = 52204.4191 EELEC = -485321.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 151629.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318206.7569 EKtot = 78045.9765 EPtot = -396252.7334 BOND = 1374.0231 ANGLE = 3720.0079 DIHED = 5363.6677 1-4 NB = 1755.0687 1-4 EEL = 24412.8730 VDWAALS = 52944.5345 EELEC = -485822.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 151630.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318205.7775 EKtot = 78150.6130 EPtot = -396356.3906 BOND = 1374.5655 ANGLE = 3709.3374 DIHED = 5406.2055 1-4 NB = 1781.4913 1-4 EEL = 24379.7763 VDWAALS = 52752.9402 EELEC = -485760.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 151631.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318204.6932 EKtot = 77878.3510 EPtot = -396083.0442 BOND = 1395.8882 ANGLE = 3670.6537 DIHED = 5365.3077 1-4 NB = 1802.6812 1-4 EEL = 24501.0834 VDWAALS = 52278.0395 EELEC = -485096.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 151632.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318205.6175 EKtot = 77846.4395 EPtot = -396052.0570 BOND = 1344.5797 ANGLE = 3698.5033 DIHED = 5385.0066 1-4 NB = 1765.2935 1-4 EEL = 24493.2192 VDWAALS = 51934.9286 EELEC = -484673.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 151633.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318204.2806 EKtot = 77796.9592 EPtot = -396001.2398 BOND = 1391.5426 ANGLE = 3752.0092 DIHED = 5355.9483 1-4 NB = 1804.2913 1-4 EEL = 24444.0244 VDWAALS = 52608.5591 EELEC = -485357.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 151634.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318205.6456 EKtot = 78263.0429 EPtot = -396468.6885 BOND = 1379.4391 ANGLE = 3695.0787 DIHED = 5375.4415 1-4 NB = 1799.6456 1-4 EEL = 24408.3476 VDWAALS = 52351.2770 EELEC = -485477.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 151635.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318204.9942 EKtot = 78007.9163 EPtot = -396212.9106 BOND = 1402.8479 ANGLE = 3713.3503 DIHED = 5388.0236 1-4 NB = 1759.2526 1-4 EEL = 24384.7249 VDWAALS = 52108.2907 EELEC = -484969.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 151636.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318207.5706 EKtot = 78057.5249 EPtot = -396265.0955 BOND = 1399.0418 ANGLE = 3626.8206 DIHED = 5375.2468 1-4 NB = 1823.5513 1-4 EEL = 24470.5817 VDWAALS = 52763.0402 EELEC = -485723.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 151637.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318205.8636 EKtot = 78160.1750 EPtot = -396366.0386 BOND = 1384.7782 ANGLE = 3731.3714 DIHED = 5373.2543 1-4 NB = 1756.2582 1-4 EEL = 24482.2480 VDWAALS = 51912.6242 EELEC = -485006.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 151638.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318205.7204 EKtot = 78029.9217 EPtot = -396235.6422 BOND = 1376.5161 ANGLE = 3697.7646 DIHED = 5353.0580 1-4 NB = 1806.2187 1-4 EEL = 24465.0930 VDWAALS = 52271.3470 EELEC = -485205.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 151639.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318205.3122 EKtot = 78161.5860 EPtot = -396366.8982 BOND = 1399.2668 ANGLE = 3752.6164 DIHED = 5374.2428 1-4 NB = 1801.9298 1-4 EEL = 24392.8424 VDWAALS = 52626.7295 EELEC = -485714.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 151640.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318206.6589 EKtot = 78202.3409 EPtot = -396408.9998 BOND = 1360.9845 ANGLE = 3649.5601 DIHED = 5357.9391 1-4 NB = 1806.8092 1-4 EEL = 24405.7946 VDWAALS = 52624.4525 EELEC = -485614.5398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 151641.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318204.6401 EKtot = 78078.0401 EPtot = -396282.6803 BOND = 1404.3033 ANGLE = 3661.6650 DIHED = 5402.2131 1-4 NB = 1765.6483 1-4 EEL = 24412.0865 VDWAALS = 52740.1872 EELEC = -485668.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 151642.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318205.9274 EKtot = 78242.5245 EPtot = -396448.4519 BOND = 1429.7072 ANGLE = 3772.6117 DIHED = 5402.4282 1-4 NB = 1761.9499 1-4 EEL = 24335.4976 VDWAALS = 52301.5018 EELEC = -485452.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 151643.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318205.6802 EKtot = 77832.0202 EPtot = -396037.7004 BOND = 1425.3207 ANGLE = 3694.3713 DIHED = 5390.0999 1-4 NB = 1789.5084 1-4 EEL = 24388.3603 VDWAALS = 53133.7684 EELEC = -485859.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 151644.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318208.5206 EKtot = 78183.5523 EPtot = -396392.0729 BOND = 1358.4649 ANGLE = 3643.9361 DIHED = 5363.4581 1-4 NB = 1779.4379 1-4 EEL = 24512.9095 VDWAALS = 52676.8204 EELEC = -485727.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 151645.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318206.2277 EKtot = 78279.7357 EPtot = -396485.9635 BOND = 1375.6642 ANGLE = 3718.1351 DIHED = 5359.0426 1-4 NB = 1749.8780 1-4 EEL = 24434.0542 VDWAALS = 52243.9293 EELEC = -485366.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 151646.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318207.9505 EKtot = 78291.9699 EPtot = -396499.9204 BOND = 1347.2174 ANGLE = 3739.8675 DIHED = 5363.5593 1-4 NB = 1782.1385 1-4 EEL = 24438.2030 VDWAALS = 52863.1343 EELEC = -486034.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 151647.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318206.1015 EKtot = 77878.2681 EPtot = -396084.3697 BOND = 1330.9357 ANGLE = 3635.0903 DIHED = 5355.4673 1-4 NB = 1783.0714 1-4 EEL = 24505.3072 VDWAALS = 52322.6202 EELEC = -485016.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 151648.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318205.2626 EKtot = 77951.1652 EPtot = -396156.4278 BOND = 1371.0897 ANGLE = 3729.1219 DIHED = 5371.7702 1-4 NB = 1792.7766 1-4 EEL = 24397.1830 VDWAALS = 52979.7686 EELEC = -485798.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 151649.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318206.2906 EKtot = 77934.3813 EPtot = -396140.6719 BOND = 1381.1429 ANGLE = 3746.7929 DIHED = 5366.6661 1-4 NB = 1767.2353 1-4 EEL = 24426.4831 VDWAALS = 52269.7110 EELEC = -485098.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 151650.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318204.7598 EKtot = 77828.7950 EPtot = -396033.5548 BOND = 1402.2562 ANGLE = 3616.8905 DIHED = 5345.6782 1-4 NB = 1793.0351 1-4 EEL = 24424.5974 VDWAALS = 52929.8730 EELEC = -485545.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 151651.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318205.4304 EKtot = 78000.7239 EPtot = -396206.1543 BOND = 1342.4462 ANGLE = 3702.7164 DIHED = 5344.9045 1-4 NB = 1814.0807 1-4 EEL = 24440.7719 VDWAALS = 53128.1200 EELEC = -485979.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 151652.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318205.8696 EKtot = 77738.7173 EPtot = -395944.5869 BOND = 1395.9986 ANGLE = 3699.6785 DIHED = 5376.5077 1-4 NB = 1815.8892 1-4 EEL = 24403.6333 VDWAALS = 51988.6719 EELEC = -484624.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 151653.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318205.9370 EKtot = 78141.3435 EPtot = -396347.2806 BOND = 1367.7399 ANGLE = 3710.6431 DIHED = 5346.6358 1-4 NB = 1781.4984 1-4 EEL = 24406.8256 VDWAALS = 52406.5902 EELEC = -485367.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 151654.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318206.0834 EKtot = 78225.9518 EPtot = -396432.0352 BOND = 1396.0116 ANGLE = 3730.5066 DIHED = 5374.7564 1-4 NB = 1768.7015 1-4 EEL = 24431.4481 VDWAALS = 52673.6262 EELEC = -485807.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 151655.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318206.7553 EKtot = 78089.4934 EPtot = -396296.2487 BOND = 1393.6493 ANGLE = 3665.2141 DIHED = 5346.1386 1-4 NB = 1789.7071 1-4 EEL = 24408.4241 VDWAALS = 52460.1055 EELEC = -485359.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 151656.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318206.2842 EKtot = 78212.1074 EPtot = -396418.3915 BOND = 1361.8943 ANGLE = 3719.5253 DIHED = 5357.5074 1-4 NB = 1796.7558 1-4 EEL = 24476.1977 VDWAALS = 52461.2518 EELEC = -485591.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 151657.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318205.8970 EKtot = 77937.6431 EPtot = -396143.5401 BOND = 1393.3344 ANGLE = 3728.5216 DIHED = 5363.3919 1-4 NB = 1798.0336 1-4 EEL = 24477.6334 VDWAALS = 52235.6887 EELEC = -485140.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 151658.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318207.6560 EKtot = 78208.1353 EPtot = -396415.7913 BOND = 1348.8769 ANGLE = 3725.7465 DIHED = 5325.1500 1-4 NB = 1783.3113 1-4 EEL = 24415.1118 VDWAALS = 52669.3384 EELEC = -485683.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 151659.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318205.2507 EKtot = 77858.4446 EPtot = -396063.6953 BOND = 1391.0497 ANGLE = 3756.3352 DIHED = 5437.6553 1-4 NB = 1789.9761 1-4 EEL = 24389.0991 VDWAALS = 52713.6699 EELEC = -485541.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 151660.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318207.4192 EKtot = 78138.5965 EPtot = -396346.0157 BOND = 1361.1196 ANGLE = 3731.3384 DIHED = 5385.1456 1-4 NB = 1777.0218 1-4 EEL = 24395.0178 VDWAALS = 52656.6555 EELEC = -485652.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 151661.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318206.5516 EKtot = 77843.8354 EPtot = -396050.3869 BOND = 1326.4911 ANGLE = 3716.0069 DIHED = 5359.5154 1-4 NB = 1800.4424 1-4 EEL = 24456.0128 VDWAALS = 52904.9709 EELEC = -485613.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 151662.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318205.4710 EKtot = 78113.0968 EPtot = -396318.5679 BOND = 1373.2351 ANGLE = 3627.4026 DIHED = 5395.2220 1-4 NB = 1776.1144 1-4 EEL = 24436.6181 VDWAALS = 52446.6241 EELEC = -485373.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 151663.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318206.3349 EKtot = 78032.9386 EPtot = -396239.2735 BOND = 1380.2370 ANGLE = 3670.5648 DIHED = 5344.6150 1-4 NB = 1798.9195 1-4 EEL = 24463.3085 VDWAALS = 52359.5765 EELEC = -485256.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 151664.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318206.1554 EKtot = 78161.6685 EPtot = -396367.8238 BOND = 1414.3955 ANGLE = 3699.5333 DIHED = 5362.8752 1-4 NB = 1786.4659 1-4 EEL = 24533.7386 VDWAALS = 52622.6764 EELEC = -485787.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 151665.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318207.2050 EKtot = 78296.1189 EPtot = -396503.3239 BOND = 1369.9459 ANGLE = 3704.0054 DIHED = 5407.5074 1-4 NB = 1784.0806 1-4 EEL = 24413.9693 VDWAALS = 52414.4379 EELEC = -485597.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 151666.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318206.7005 EKtot = 78260.7340 EPtot = -396467.4346 BOND = 1412.4987 ANGLE = 3691.9097 DIHED = 5366.3690 1-4 NB = 1774.8487 1-4 EEL = 24479.0577 VDWAALS = 52421.7908 EELEC = -485613.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 151667.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318206.5167 EKtot = 78335.1009 EPtot = -396541.6176 BOND = 1366.5520 ANGLE = 3630.0518 DIHED = 5408.6381 1-4 NB = 1780.2632 1-4 EEL = 24501.4016 VDWAALS = 52351.6328 EELEC = -485580.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 151668.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318205.9034 EKtot = 78462.0784 EPtot = -396667.9817 BOND = 1414.2248 ANGLE = 3774.7063 DIHED = 5365.1716 1-4 NB = 1766.2932 1-4 EEL = 24403.8080 VDWAALS = 52926.4285 EELEC = -486318.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 151669.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318207.9875 EKtot = 78513.9962 EPtot = -396721.9836 BOND = 1385.2137 ANGLE = 3679.2832 DIHED = 5346.6314 1-4 NB = 1799.7493 1-4 EEL = 24459.0690 VDWAALS = 53012.8009 EELEC = -486404.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 151670.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318205.9063 EKtot = 78056.7057 EPtot = -396262.6121 BOND = 1379.7263 ANGLE = 3729.1045 DIHED = 5398.1177 1-4 NB = 1781.8713 1-4 EEL = 24448.6978 VDWAALS = 52883.2192 EELEC = -485883.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 151671.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318207.6087 EKtot = 77971.0068 EPtot = -396178.6156 BOND = 1382.7928 ANGLE = 3718.8564 DIHED = 5398.3890 1-4 NB = 1761.3599 1-4 EEL = 24388.5049 VDWAALS = 52218.3239 EELEC = -485046.8424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 151672.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318206.7515 EKtot = 78044.0848 EPtot = -396250.8362 BOND = 1345.3093 ANGLE = 3683.7087 DIHED = 5397.8689 1-4 NB = 1811.0167 1-4 EEL = 24446.1421 VDWAALS = 52242.3980 EELEC = -485177.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 151673.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318207.0424 EKtot = 78142.6028 EPtot = -396349.6452 BOND = 1438.5412 ANGLE = 3704.6900 DIHED = 5362.3599 1-4 NB = 1778.4420 1-4 EEL = 24395.1179 VDWAALS = 52350.0270 EELEC = -485378.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 151674.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318206.5211 EKtot = 78044.7724 EPtot = -396251.2935 BOND = 1418.5535 ANGLE = 3697.7279 DIHED = 5375.9677 1-4 NB = 1764.4190 1-4 EEL = 24352.7703 VDWAALS = 51922.5425 EELEC = -484783.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 151675.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318208.3578 EKtot = 78382.0801 EPtot = -396590.4379 BOND = 1369.1022 ANGLE = 3620.1025 DIHED = 5373.5034 1-4 NB = 1782.2466 1-4 EEL = 24447.1165 VDWAALS = 52974.0108 EELEC = -486156.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 151676.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318206.5884 EKtot = 78066.6149 EPtot = -396273.2032 BOND = 1384.1774 ANGLE = 3681.2042 DIHED = 5402.6580 1-4 NB = 1781.2747 1-4 EEL = 24450.2583 VDWAALS = 52395.2276 EELEC = -485368.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 151677.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318206.1138 EKtot = 77779.6441 EPtot = -395985.7579 BOND = 1359.1310 ANGLE = 3681.5121 DIHED = 5380.3012 1-4 NB = 1781.8782 1-4 EEL = 24413.3174 VDWAALS = 52675.9186 EELEC = -485277.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 151678.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318205.6575 EKtot = 77903.4986 EPtot = -396109.1561 BOND = 1456.1101 ANGLE = 3594.2236 DIHED = 5386.3970 1-4 NB = 1799.9512 1-4 EEL = 24440.5779 VDWAALS = 52592.7022 EELEC = -485379.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 151679.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318206.4364 EKtot = 77993.2903 EPtot = -396199.7267 BOND = 1417.5139 ANGLE = 3656.4072 DIHED = 5381.2697 1-4 NB = 1786.5508 1-4 EEL = 24398.3943 VDWAALS = 52604.7932 EELEC = -485444.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 151680.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -318205.3333 EKtot = 77612.0592 EPtot = -395817.3926 BOND = 1431.2202 ANGLE = 3727.8271 DIHED = 5395.4429 1-4 NB = 1799.3662 1-4 EEL = 24422.8158 VDWAALS = 52674.9483 EELEC = -485269.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 151681.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318205.7891 EKtot = 77673.9047 EPtot = -395879.6939 BOND = 1390.8128 ANGLE = 3628.9921 DIHED = 5366.9332 1-4 NB = 1787.7219 1-4 EEL = 24451.4361 VDWAALS = 52922.4234 EELEC = -485428.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 151682.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318207.0409 EKtot = 78101.5455 EPtot = -396308.5863 BOND = 1415.9234 ANGLE = 3648.3635 DIHED = 5373.7880 1-4 NB = 1792.3073 1-4 EEL = 24419.8109 VDWAALS = 52251.4355 EELEC = -485210.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 151683.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318207.3887 EKtot = 78402.4482 EPtot = -396609.8369 BOND = 1399.7266 ANGLE = 3670.8879 DIHED = 5339.7751 1-4 NB = 1780.1792 1-4 EEL = 24361.0245 VDWAALS = 52302.7850 EELEC = -485464.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 151684.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318207.2707 EKtot = 78131.9710 EPtot = -396339.2417 BOND = 1368.9879 ANGLE = 3651.5190 DIHED = 5315.5792 1-4 NB = 1776.4577 1-4 EEL = 24408.8578 VDWAALS = 52590.6544 EELEC = -485451.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 151685.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318205.3637 EKtot = 78026.2507 EPtot = -396231.6144 BOND = 1436.6673 ANGLE = 3675.6462 DIHED = 5337.1127 1-4 NB = 1775.5246 1-4 EEL = 24339.5245 VDWAALS = 51957.6892 EELEC = -484753.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 151686.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318206.8531 EKtot = 78098.9761 EPtot = -396305.8292 BOND = 1424.6791 ANGLE = 3637.9639 DIHED = 5355.6749 1-4 NB = 1783.1975 1-4 EEL = 24416.5124 VDWAALS = 51996.8124 EELEC = -484920.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 151687.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318205.0778 EKtot = 77843.3521 EPtot = -396048.4299 BOND = 1427.4059 ANGLE = 3629.7098 DIHED = 5360.2792 1-4 NB = 1787.3968 1-4 EEL = 24394.9743 VDWAALS = 51993.6144 EELEC = -484641.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 151688.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318206.6910 EKtot = 78035.8361 EPtot = -396242.5271 BOND = 1434.7927 ANGLE = 3576.9047 DIHED = 5356.9657 1-4 NB = 1789.1270 1-4 EEL = 24438.5312 VDWAALS = 51884.2847 EELEC = -484723.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 151689.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318206.5808 EKtot = 78315.5641 EPtot = -396522.1449 BOND = 1420.2777 ANGLE = 3612.1959 DIHED = 5346.8155 1-4 NB = 1804.6621 1-4 EEL = 24458.1984 VDWAALS = 52526.5595 EELEC = -485690.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 151690.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318207.5735 EKtot = 78506.0456 EPtot = -396713.6191 BOND = 1318.5575 ANGLE = 3729.4804 DIHED = 5364.4056 1-4 NB = 1788.6924 1-4 EEL = 24450.5455 VDWAALS = 52794.3681 EELEC = -486159.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 151691.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318206.1416 EKtot = 78279.1078 EPtot = -396485.2494 BOND = 1406.1362 ANGLE = 3729.5386 DIHED = 5386.6370 1-4 NB = 1782.1086 1-4 EEL = 24430.5014 VDWAALS = 53258.6149 EELEC = -486478.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 151692.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318207.3224 EKtot = 78031.0572 EPtot = -396238.3795 BOND = 1367.6664 ANGLE = 3667.4561 DIHED = 5398.3111 1-4 NB = 1794.6749 1-4 EEL = 24483.2655 VDWAALS = 52308.9433 EELEC = -485258.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 151693.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318206.6663 EKtot = 78240.8758 EPtot = -396447.5421 BOND = 1352.8811 ANGLE = 3673.6335 DIHED = 5380.7763 1-4 NB = 1808.9148 1-4 EEL = 24467.9835 VDWAALS = 52598.1911 EELEC = -485729.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 151694.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318205.1309 EKtot = 77934.8283 EPtot = -396139.9592 BOND = 1422.7578 ANGLE = 3741.0488 DIHED = 5308.2668 1-4 NB = 1791.3690 1-4 EEL = 24402.9296 VDWAALS = 52322.8579 EELEC = -485129.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 151695.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318205.7598 EKtot = 78065.6310 EPtot = -396271.3908 BOND = 1325.7783 ANGLE = 3775.7359 DIHED = 5382.6193 1-4 NB = 1788.8163 1-4 EEL = 24392.4900 VDWAALS = 52311.1488 EELEC = -485247.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 151696.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318206.8338 EKtot = 78172.2111 EPtot = -396379.0449 BOND = 1419.7224 ANGLE = 3737.3025 DIHED = 5330.6783 1-4 NB = 1765.0214 1-4 EEL = 24462.7739 VDWAALS = 53044.0831 EELEC = -486138.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 151697.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318206.5125 EKtot = 78135.5689 EPtot = -396342.0814 BOND = 1444.8278 ANGLE = 3665.9213 DIHED = 5370.2945 1-4 NB = 1774.3654 1-4 EEL = 24471.6874 VDWAALS = 53391.6741 EELEC = -486460.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 151698.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318205.8390 EKtot = 77941.5004 EPtot = -396147.3394 BOND = 1419.0756 ANGLE = 3723.1652 DIHED = 5367.1750 1-4 NB = 1817.5489 1-4 EEL = 24449.2530 VDWAALS = 53241.4697 EELEC = -486165.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 151699.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318206.0920 EKtot = 77993.8249 EPtot = -396199.9168 BOND = 1358.0251 ANGLE = 3671.1585 DIHED = 5395.7296 1-4 NB = 1830.9588 1-4 EEL = 24456.3385 VDWAALS = 52518.1380 EELEC = -485430.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 151700.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318207.3822 EKtot = 78313.1235 EPtot = -396520.5057 BOND = 1367.0425 ANGLE = 3593.7929 DIHED = 5377.2966 1-4 NB = 1785.6784 1-4 EEL = 24459.7782 VDWAALS = 52408.8610 EELEC = -485512.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 151701.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318205.6875 EKtot = 78021.8118 EPtot = -396227.4993 BOND = 1401.4154 ANGLE = 3697.2480 DIHED = 5351.8291 1-4 NB = 1753.3483 1-4 EEL = 24449.7455 VDWAALS = 52873.6008 EELEC = -485754.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 151702.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318204.8251 EKtot = 78171.7287 EPtot = -396376.5538 BOND = 1340.2581 ANGLE = 3742.4600 DIHED = 5377.7218 1-4 NB = 1781.2622 1-4 EEL = 24424.5824 VDWAALS = 53079.3340 EELEC = -486122.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 151703.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318205.8346 EKtot = 78110.5985 EPtot = -396316.4331 BOND = 1334.8727 ANGLE = 3713.4852 DIHED = 5404.9400 1-4 NB = 1813.7613 1-4 EEL = 24497.6802 VDWAALS = 52076.2709 EELEC = -485157.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 151704.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318206.6226 EKtot = 78208.0154 EPtot = -396414.6380 BOND = 1329.6761 ANGLE = 3694.5637 DIHED = 5342.6885 1-4 NB = 1789.3749 1-4 EEL = 24558.5957 VDWAALS = 52044.7386 EELEC = -485174.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 151705.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318206.9506 EKtot = 77923.5563 EPtot = -396130.5069 BOND = 1376.2825 ANGLE = 3664.5572 DIHED = 5365.4469 1-4 NB = 1764.2399 1-4 EEL = 24358.7818 VDWAALS = 52621.1667 EELEC = -485280.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 151706.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318205.1378 EKtot = 78002.3539 EPtot = -396207.4918 BOND = 1429.9403 ANGLE = 3599.0878 DIHED = 5367.1354 1-4 NB = 1782.7921 1-4 EEL = 24472.8943 VDWAALS = 52463.2545 EELEC = -485322.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 151707.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318207.7284 EKtot = 78003.9642 EPtot = -396211.6926 BOND = 1314.6354 ANGLE = 3703.6107 DIHED = 5369.8193 1-4 NB = 1803.1073 1-4 EEL = 24482.3788 VDWAALS = 52691.2479 EELEC = -485576.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 151708.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318206.6801 EKtot = 78220.6582 EPtot = -396427.3383 BOND = 1403.8565 ANGLE = 3745.1194 DIHED = 5383.5491 1-4 NB = 1756.1647 1-4 EEL = 24452.7534 VDWAALS = 52190.1886 EELEC = -485358.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 151709.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318205.3686 EKtot = 77794.1763 EPtot = -395999.5448 BOND = 1423.7758 ANGLE = 3634.2581 DIHED = 5371.3839 1-4 NB = 1788.7053 1-4 EEL = 24462.8166 VDWAALS = 52334.6004 EELEC = -485015.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 151710.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318206.9049 EKtot = 78179.9619 EPtot = -396386.8669 BOND = 1403.8001 ANGLE = 3757.9848 DIHED = 5345.3888 1-4 NB = 1843.2326 1-4 EEL = 24482.0356 VDWAALS = 52164.7967 EELEC = -485384.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 151711.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318206.8514 EKtot = 78127.5087 EPtot = -396334.3600 BOND = 1404.5881 ANGLE = 3745.9232 DIHED = 5362.6218 1-4 NB = 1806.5256 1-4 EEL = 24365.7704 VDWAALS = 52469.3242 EELEC = -485489.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 151712.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318205.7075 EKtot = 78141.1431 EPtot = -396346.8506 BOND = 1388.8199 ANGLE = 3653.8888 DIHED = 5355.3334 1-4 NB = 1782.2069 1-4 EEL = 24461.0487 VDWAALS = 52386.1927 EELEC = -485374.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 151713.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318205.7565 EKtot = 77987.3337 EPtot = -396193.0902 BOND = 1355.5028 ANGLE = 3796.7028 DIHED = 5374.6781 1-4 NB = 1766.1576 1-4 EEL = 24387.8375 VDWAALS = 52899.0528 EELEC = -485773.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 151714.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318207.8291 EKtot = 78172.5049 EPtot = -396380.3339 BOND = 1393.8157 ANGLE = 3692.9912 DIHED = 5369.6666 1-4 NB = 1770.3909 1-4 EEL = 24379.8301 VDWAALS = 52589.7135 EELEC = -485576.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 151715.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318206.2080 EKtot = 78081.6071 EPtot = -396287.8151 BOND = 1436.1191 ANGLE = 3705.5892 DIHED = 5362.4545 1-4 NB = 1770.2250 1-4 EEL = 24437.3773 VDWAALS = 52609.8358 EELEC = -485609.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 151716.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318207.5447 EKtot = 78051.8215 EPtot = -396259.3663 BOND = 1427.8296 ANGLE = 3724.6681 DIHED = 5399.6630 1-4 NB = 1771.1865 1-4 EEL = 24396.6616 VDWAALS = 52668.4155 EELEC = -485647.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 151717.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318206.5027 EKtot = 78101.0076 EPtot = -396307.5103 BOND = 1403.6039 ANGLE = 3775.8742 DIHED = 5347.6199 1-4 NB = 1815.8874 1-4 EEL = 24439.2375 VDWAALS = 52686.6547 EELEC = -485776.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 151718.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318206.7221 EKtot = 78143.7385 EPtot = -396350.4606 BOND = 1441.7243 ANGLE = 3826.0922 DIHED = 5340.2801 1-4 NB = 1766.8692 1-4 EEL = 24395.1040 VDWAALS = 52399.1242 EELEC = -485519.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 151719.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318205.2769 EKtot = 77998.4773 EPtot = -396203.7542 BOND = 1402.2215 ANGLE = 3742.4394 DIHED = 5366.6670 1-4 NB = 1769.1250 1-4 EEL = 24354.0356 VDWAALS = 52060.0252 EELEC = -484898.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 151720.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318207.1557 EKtot = 78196.1413 EPtot = -396403.2970 BOND = 1399.9905 ANGLE = 3807.5361 DIHED = 5346.3416 1-4 NB = 1763.5472 1-4 EEL = 24364.3427 VDWAALS = 52358.1178 EELEC = -485443.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 151721.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318205.4542 EKtot = 77968.4476 EPtot = -396173.9018 BOND = 1389.6331 ANGLE = 3706.5949 DIHED = 5365.4046 1-4 NB = 1793.2803 1-4 EEL = 24422.5108 VDWAALS = 52701.6674 EELEC = -485552.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 151722.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318207.1576 EKtot = 78328.2713 EPtot = -396535.4288 BOND = 1386.9902 ANGLE = 3660.1224 DIHED = 5322.8196 1-4 NB = 1781.2579 1-4 EEL = 24464.0710 VDWAALS = 52416.7977 EELEC = -485567.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 151723.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318205.3838 EKtot = 78196.3154 EPtot = -396401.6992 BOND = 1464.8843 ANGLE = 3773.8920 DIHED = 5344.2192 1-4 NB = 1787.4842 1-4 EEL = 24394.2923 VDWAALS = 52914.6976 EELEC = -486081.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 151724.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318205.4659 EKtot = 77917.3953 EPtot = -396122.8612 BOND = 1412.2825 ANGLE = 3682.9212 DIHED = 5352.2778 1-4 NB = 1815.3191 1-4 EEL = 24456.6540 VDWAALS = 52060.8354 EELEC = -484903.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 151725.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318206.3188 EKtot = 77884.1234 EPtot = -396090.4422 BOND = 1431.7956 ANGLE = 3739.3448 DIHED = 5380.4559 1-4 NB = 1803.7416 1-4 EEL = 24445.5346 VDWAALS = 53104.5183 EELEC = -485995.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 151726.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318206.9439 EKtot = 78107.4920 EPtot = -396314.4359 BOND = 1428.2959 ANGLE = 3749.2608 DIHED = 5401.0623 1-4 NB = 1787.5676 1-4 EEL = 24389.5476 VDWAALS = 52258.5141 EELEC = -485328.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 151727.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318206.0185 EKtot = 78002.3670 EPtot = -396208.3855 BOND = 1459.0513 ANGLE = 3641.3015 DIHED = 5391.0221 1-4 NB = 1772.1787 1-4 EEL = 24418.5883 VDWAALS = 52344.8279 EELEC = -485235.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 151728.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318205.8250 EKtot = 77919.0305 EPtot = -396124.8555 BOND = 1488.1339 ANGLE = 3597.4190 DIHED = 5354.4122 1-4 NB = 1786.5779 1-4 EEL = 24391.6753 VDWAALS = 52075.9425 EELEC = -484819.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 151729.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318207.5715 EKtot = 78350.1990 EPtot = -396557.7704 BOND = 1420.7132 ANGLE = 3682.6073 DIHED = 5347.1382 1-4 NB = 1790.1631 1-4 EEL = 24413.2295 VDWAALS = 52201.4638 EELEC = -485413.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 151730.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318206.8185 EKtot = 78116.3231 EPtot = -396323.1416 BOND = 1385.2276 ANGLE = 3755.0752 DIHED = 5398.6038 1-4 NB = 1813.0321 1-4 EEL = 24394.2391 VDWAALS = 52430.5870 EELEC = -485499.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 151731.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318207.5846 EKtot = 78448.8332 EPtot = -396656.4177 BOND = 1450.4617 ANGLE = 3696.2376 DIHED = 5445.6680 1-4 NB = 1769.0748 1-4 EEL = 24398.3888 VDWAALS = 52888.0410 EELEC = -486304.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 151732.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318205.8154 EKtot = 77895.0445 EPtot = -396100.8599 BOND = 1402.6713 ANGLE = 3768.9541 DIHED = 5356.4638 1-4 NB = 1775.9074 1-4 EEL = 24396.7250 VDWAALS = 52254.2811 EELEC = -485055.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 151733.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318206.3972 EKtot = 78033.3122 EPtot = -396239.7094 BOND = 1373.6582 ANGLE = 3770.8468 DIHED = 5329.8080 1-4 NB = 1790.7547 1-4 EEL = 24385.4263 VDWAALS = 52362.2207 EELEC = -485252.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 151734.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318208.1525 EKtot = 78271.1898 EPtot = -396479.3423 BOND = 1374.0402 ANGLE = 3691.3468 DIHED = 5423.0208 1-4 NB = 1765.6662 1-4 EEL = 24380.2001 VDWAALS = 51974.1659 EELEC = -485087.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 151735.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318205.2355 EKtot = 78278.3602 EPtot = -396483.5956 BOND = 1416.0773 ANGLE = 3809.8357 DIHED = 5381.0541 1-4 NB = 1770.5767 1-4 EEL = 24337.3994 VDWAALS = 52454.3456 EELEC = -485652.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 151736.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318205.0832 EKtot = 77880.6365 EPtot = -396085.7197 BOND = 1360.1644 ANGLE = 3717.6392 DIHED = 5389.5621 1-4 NB = 1791.0813 1-4 EEL = 24400.4310 VDWAALS = 52487.1080 EELEC = -485231.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 151737.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318208.2549 EKtot = 78378.4641 EPtot = -396586.7190 BOND = 1338.5242 ANGLE = 3739.5605 DIHED = 5392.3260 1-4 NB = 1780.1033 1-4 EEL = 24435.5184 VDWAALS = 52333.3784 EELEC = -485606.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 151738.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318205.7518 EKtot = 78098.7947 EPtot = -396304.5464 BOND = 1431.3687 ANGLE = 3742.7764 DIHED = 5417.1260 1-4 NB = 1776.0736 1-4 EEL = 24395.0252 VDWAALS = 53009.1763 EELEC = -486076.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 151739.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318206.8722 EKtot = 78119.3322 EPtot = -396326.2044 BOND = 1391.5180 ANGLE = 3787.7480 DIHED = 5390.7009 1-4 NB = 1772.4400 1-4 EEL = 24397.7435 VDWAALS = 53046.6512 EELEC = -486113.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 151740.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318206.2743 EKtot = 77791.2157 EPtot = -395997.4900 BOND = 1459.5499 ANGLE = 3756.8475 DIHED = 5396.0574 1-4 NB = 1781.5585 1-4 EEL = 24361.5201 VDWAALS = 52303.3352 EELEC = -485056.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 151741.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318206.6228 EKtot = 77848.2339 EPtot = -396054.8567 BOND = 1372.6320 ANGLE = 3801.0381 DIHED = 5381.1859 1-4 NB = 1799.9409 1-4 EEL = 24413.8957 VDWAALS = 52491.8483 EELEC = -485315.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 151742.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318205.5083 EKtot = 77915.6862 EPtot = -396121.1945 BOND = 1404.7743 ANGLE = 3692.5320 DIHED = 5402.8521 1-4 NB = 1800.1006 1-4 EEL = 24395.4201 VDWAALS = 52715.0087 EELEC = -485531.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 151743.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318208.1520 EKtot = 78442.8081 EPtot = -396650.9601 BOND = 1418.0194 ANGLE = 3674.7258 DIHED = 5353.3196 1-4 NB = 1810.9656 1-4 EEL = 24460.1490 VDWAALS = 52403.1330 EELEC = -485771.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 151744.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318209.6936 EKtot = 78180.4846 EPtot = -396390.1782 BOND = 1418.3992 ANGLE = 3762.1968 DIHED = 5359.6887 1-4 NB = 1756.8808 1-4 EEL = 24380.3499 VDWAALS = 52613.9324 EELEC = -485681.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 151745.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318206.2453 EKtot = 78117.8335 EPtot = -396324.0789 BOND = 1424.6557 ANGLE = 3774.9562 DIHED = 5370.5405 1-4 NB = 1769.5184 1-4 EEL = 24354.2089 VDWAALS = 52707.3882 EELEC = -485725.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 151746.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318206.3700 EKtot = 78307.5390 EPtot = -396513.9090 BOND = 1422.9739 ANGLE = 3746.5955 DIHED = 5359.1835 1-4 NB = 1768.3737 1-4 EEL = 24357.4731 VDWAALS = 52235.4678 EELEC = -485403.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 151747.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318207.4107 EKtot = 78278.2162 EPtot = -396485.6268 BOND = 1384.4330 ANGLE = 3769.1586 DIHED = 5354.6118 1-4 NB = 1816.6926 1-4 EEL = 24431.0367 VDWAALS = 52852.5640 EELEC = -486094.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 151748.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318206.3136 EKtot = 77917.2548 EPtot = -396123.5685 BOND = 1382.1694 ANGLE = 3757.7157 DIHED = 5417.5594 1-4 NB = 1788.3567 1-4 EEL = 24371.9146 VDWAALS = 52213.2979 EELEC = -485054.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 151749.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318207.6775 EKtot = 78372.6803 EPtot = -396580.3577 BOND = 1387.8961 ANGLE = 3746.7510 DIHED = 5344.3934 1-4 NB = 1800.0791 1-4 EEL = 24397.1415 VDWAALS = 52335.8520 EELEC = -485592.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 151750.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318207.8267 EKtot = 78223.1815 EPtot = -396431.0082 BOND = 1325.1957 ANGLE = 3738.5244 DIHED = 5354.1921 1-4 NB = 1821.5113 1-4 EEL = 24374.6780 VDWAALS = 52657.4122 EELEC = -485702.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 151751.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -318205.8266 EKtot = 78709.0857 EPtot = -396914.9123 BOND = 1485.5978 ANGLE = 3704.8105 DIHED = 5382.5770 1-4 NB = 1775.9036 1-4 EEL = 24408.7824 VDWAALS = 52679.0026 EELEC = -486351.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 151752.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318207.6792 EKtot = 78301.9105 EPtot = -396509.5897 BOND = 1381.0841 ANGLE = 3682.3922 DIHED = 5367.1280 1-4 NB = 1776.2778 1-4 EEL = 24372.5096 VDWAALS = 52564.0926 EELEC = -485653.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 151753.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318206.8743 EKtot = 78265.2975 EPtot = -396472.1718 BOND = 1414.8873 ANGLE = 3691.6934 DIHED = 5353.0191 1-4 NB = 1788.3143 1-4 EEL = 24380.4170 VDWAALS = 53095.4534 EELEC = -486195.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 151754.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318207.3738 EKtot = 78074.1861 EPtot = -396281.5598 BOND = 1369.9110 ANGLE = 3675.8522 DIHED = 5385.0681 1-4 NB = 1795.3033 1-4 EEL = 24456.1030 VDWAALS = 52808.3399 EELEC = -485772.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 151755.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318206.1366 EKtot = 78197.3040 EPtot = -396403.4406 BOND = 1368.6269 ANGLE = 3693.7848 DIHED = 5364.5477 1-4 NB = 1786.6822 1-4 EEL = 24443.9956 VDWAALS = 52304.2783 EELEC = -485365.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 151756.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318207.5521 EKtot = 78026.2449 EPtot = -396233.7970 BOND = 1404.2079 ANGLE = 3727.8796 DIHED = 5370.7412 1-4 NB = 1793.4315 1-4 EEL = 24396.6230 VDWAALS = 53043.1429 EELEC = -485969.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 151757.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318205.5789 EKtot = 77997.1045 EPtot = -396202.6835 BOND = 1450.2301 ANGLE = 3691.0041 DIHED = 5318.3126 1-4 NB = 1764.5470 1-4 EEL = 24415.5423 VDWAALS = 52536.6867 EELEC = -485379.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 151758.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318206.0926 EKtot = 77883.1716 EPtot = -396089.2642 BOND = 1425.4904 ANGLE = 3698.9477 DIHED = 5318.9049 1-4 NB = 1775.2046 1-4 EEL = 24390.2480 VDWAALS = 52488.7651 EELEC = -485186.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 151759.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318206.7330 EKtot = 78145.5915 EPtot = -396352.3244 BOND = 1442.1831 ANGLE = 3727.4760 DIHED = 5398.3693 1-4 NB = 1797.5109 1-4 EEL = 24370.0102 VDWAALS = 52373.5055 EELEC = -485461.3794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3814E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 151760.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318206.6168 EKtot = 78147.7699 EPtot = -396354.3866 BOND = 1422.4603 ANGLE = 3726.3936 DIHED = 5353.0228 1-4 NB = 1778.3020 1-4 EEL = 24385.6338 VDWAALS = 52724.7466 EELEC = -485744.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 151761.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318207.2793 EKtot = 78454.9344 EPtot = -396662.2137 BOND = 1419.5432 ANGLE = 3719.9749 DIHED = 5371.9908 1-4 NB = 1779.3011 1-4 EEL = 24377.2922 VDWAALS = 52529.5669 EELEC = -485859.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 151762.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318206.5639 EKtot = 77734.6846 EPtot = -395941.2485 BOND = 1419.7452 ANGLE = 3650.4301 DIHED = 5376.6320 1-4 NB = 1793.1769 1-4 EEL = 24359.6486 VDWAALS = 52348.6270 EELEC = -484889.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 151763.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318205.8463 EKtot = 78246.4126 EPtot = -396452.2589 BOND = 1389.5539 ANGLE = 3755.2072 DIHED = 5375.8700 1-4 NB = 1742.4554 1-4 EEL = 24346.4158 VDWAALS = 52280.3535 EELEC = -485342.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 151764.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318206.4718 EKtot = 77967.3269 EPtot = -396173.7987 BOND = 1415.3190 ANGLE = 3752.5943 DIHED = 5389.4455 1-4 NB = 1793.4705 1-4 EEL = 24411.2700 VDWAALS = 52803.7313 EELEC = -485739.6293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 151765.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318207.9195 EKtot = 78101.4233 EPtot = -396309.3428 BOND = 1377.3385 ANGLE = 3757.3084 DIHED = 5382.2593 1-4 NB = 1811.0396 1-4 EEL = 24390.7016 VDWAALS = 52336.7016 EELEC = -485364.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 151766.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318206.7935 EKtot = 78044.8871 EPtot = -396251.6806 BOND = 1379.5389 ANGLE = 3730.1061 DIHED = 5325.8285 1-4 NB = 1794.5445 1-4 EEL = 24353.8544 VDWAALS = 51973.1248 EELEC = -484808.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 151767.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318206.8129 EKtot = 78231.0667 EPtot = -396437.8795 BOND = 1359.2430 ANGLE = 3716.9745 DIHED = 5373.7925 1-4 NB = 1775.0189 1-4 EEL = 24338.0146 VDWAALS = 52836.7393 EELEC = -485837.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 151768.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318205.8586 EKtot = 77864.0275 EPtot = -396069.8862 BOND = 1422.6886 ANGLE = 3713.6452 DIHED = 5358.9273 1-4 NB = 1799.4802 1-4 EEL = 24406.3878 VDWAALS = 52211.1047 EELEC = -484982.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 151769.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318205.3665 EKtot = 78246.6841 EPtot = -396452.0506 BOND = 1374.5758 ANGLE = 3734.8371 DIHED = 5371.7879 1-4 NB = 1774.5660 1-4 EEL = 24404.8930 VDWAALS = 52259.0310 EELEC = -485371.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 151770.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318205.6170 EKtot = 78070.0973 EPtot = -396275.7143 BOND = 1418.7346 ANGLE = 3740.2894 DIHED = 5372.5551 1-4 NB = 1788.5328 1-4 EEL = 24435.2238 VDWAALS = 52577.1037 EELEC = -485608.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 151771.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318205.7112 EKtot = 77986.2284 EPtot = -396191.9396 BOND = 1365.7072 ANGLE = 3710.8125 DIHED = 5336.8984 1-4 NB = 1785.6944 1-4 EEL = 24418.8336 VDWAALS = 52526.6229 EELEC = -485336.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 151772.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318206.4102 EKtot = 78273.9113 EPtot = -396480.3215 BOND = 1396.6042 ANGLE = 3715.8260 DIHED = 5360.5879 1-4 NB = 1764.5904 1-4 EEL = 24452.2363 VDWAALS = 52578.5434 EELEC = -485748.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 151773.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318206.6910 EKtot = 78180.5309 EPtot = -396387.2219 BOND = 1419.8672 ANGLE = 3698.5060 DIHED = 5374.0334 1-4 NB = 1769.9911 1-4 EEL = 24443.6879 VDWAALS = 52478.9531 EELEC = -485572.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 151774.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318207.5206 EKtot = 78188.7638 EPtot = -396396.2844 BOND = 1420.6876 ANGLE = 3761.1411 DIHED = 5398.8590 1-4 NB = 1773.6547 1-4 EEL = 24444.0504 VDWAALS = 52605.0949 EELEC = -485799.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 151775.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318205.6045 EKtot = 77989.5871 EPtot = -396195.1915 BOND = 1397.0757 ANGLE = 3771.7623 DIHED = 5382.5259 1-4 NB = 1798.1199 1-4 EEL = 24395.4248 VDWAALS = 52734.8918 EELEC = -485674.9920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 151776.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318207.3238 EKtot = 78024.9033 EPtot = -396232.2271 BOND = 1400.6439 ANGLE = 3696.8088 DIHED = 5355.1706 1-4 NB = 1795.4941 1-4 EEL = 24427.0973 VDWAALS = 52492.2208 EELEC = -485399.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9200E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 151777.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318207.3585 EKtot = 77962.8732 EPtot = -396170.2318 BOND = 1388.4308 ANGLE = 3739.4713 DIHED = 5386.4543 1-4 NB = 1816.8217 1-4 EEL = 24347.5449 VDWAALS = 52330.1395 EELEC = -485179.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 151778.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318207.1897 EKtot = 78084.4908 EPtot = -396291.6805 BOND = 1408.1257 ANGLE = 3746.6080 DIHED = 5364.0117 1-4 NB = 1785.8959 1-4 EEL = 24352.8899 VDWAALS = 52673.3223 EELEC = -485622.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 151779.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318205.0362 EKtot = 77984.1721 EPtot = -396189.2083 BOND = 1399.3169 ANGLE = 3771.3157 DIHED = 5358.6752 1-4 NB = 1776.6906 1-4 EEL = 24407.7403 VDWAALS = 52292.8056 EELEC = -485195.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 151780.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318207.1791 EKtot = 78233.1841 EPtot = -396440.3632 BOND = 1436.6061 ANGLE = 3677.8519 DIHED = 5326.0628 1-4 NB = 1820.3530 1-4 EEL = 24414.4226 VDWAALS = 52665.6842 EELEC = -485781.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 151781.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318205.4528 EKtot = 77908.1291 EPtot = -396113.5819 BOND = 1388.3718 ANGLE = 3783.5506 DIHED = 5303.9834 1-4 NB = 1798.3318 1-4 EEL = 24374.1699 VDWAALS = 52153.8053 EELEC = -484915.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 151782.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318207.5582 EKtot = 78071.2352 EPtot = -396278.7934 BOND = 1431.9668 ANGLE = 3729.2483 DIHED = 5335.7250 1-4 NB = 1785.4225 1-4 EEL = 24421.8490 VDWAALS = 52496.6702 EELEC = -485479.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 151783.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318206.6455 EKtot = 77824.2197 EPtot = -396030.8651 BOND = 1487.3634 ANGLE = 3737.6495 DIHED = 5366.6406 1-4 NB = 1816.3543 1-4 EEL = 24381.8634 VDWAALS = 52291.7209 EELEC = -485112.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 151784.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318205.7821 EKtot = 77743.9917 EPtot = -395949.7738 BOND = 1357.3430 ANGLE = 3737.3710 DIHED = 5352.1270 1-4 NB = 1759.2014 1-4 EEL = 24422.3857 VDWAALS = 52760.0836 EELEC = -485338.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 151785.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318207.6501 EKtot = 78049.7752 EPtot = -396257.4253 BOND = 1367.4203 ANGLE = 3745.6500 DIHED = 5386.2924 1-4 NB = 1816.5950 1-4 EEL = 24433.2808 VDWAALS = 52557.6223 EELEC = -485564.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 151786.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318208.8599 EKtot = 78391.4686 EPtot = -396600.3285 BOND = 1351.0159 ANGLE = 3719.8986 DIHED = 5387.3440 1-4 NB = 1778.0282 1-4 EEL = 24423.4949 VDWAALS = 52558.6045 EELEC = -485818.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 151787.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318206.6325 EKtot = 78065.1708 EPtot = -396271.8033 BOND = 1441.9707 ANGLE = 3681.8796 DIHED = 5378.0355 1-4 NB = 1786.1261 1-4 EEL = 24381.5162 VDWAALS = 52316.3609 EELEC = -485257.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 151788.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318206.3191 EKtot = 78426.8753 EPtot = -396633.1943 BOND = 1421.6700 ANGLE = 3703.7383 DIHED = 5364.6207 1-4 NB = 1809.2303 1-4 EEL = 24424.9157 VDWAALS = 52893.8119 EELEC = -486251.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 151789.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318207.0518 EKtot = 77914.2668 EPtot = -396121.3186 BOND = 1390.5174 ANGLE = 3642.0954 DIHED = 5349.5444 1-4 NB = 1822.6125 1-4 EEL = 24425.0535 VDWAALS = 52787.0419 EELEC = -485538.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 151790.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318207.3738 EKtot = 78269.4487 EPtot = -396476.8225 BOND = 1405.8838 ANGLE = 3716.2384 DIHED = 5366.9595 1-4 NB = 1778.1228 1-4 EEL = 24407.1416 VDWAALS = 52767.7040 EELEC = -485918.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 151791.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318208.7458 EKtot = 78257.3537 EPtot = -396466.0995 BOND = 1401.6668 ANGLE = 3571.1203 DIHED = 5354.4980 1-4 NB = 1791.4826 1-4 EEL = 24445.2130 VDWAALS = 52575.7813 EELEC = -485605.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 151792.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318207.6676 EKtot = 78255.0894 EPtot = -396462.7571 BOND = 1412.1022 ANGLE = 3672.6965 DIHED = 5343.2584 1-4 NB = 1817.7027 1-4 EEL = 24334.3954 VDWAALS = 52466.6429 EELEC = -485509.5551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 151793.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318206.4778 EKtot = 77958.3430 EPtot = -396164.8208 BOND = 1403.6173 ANGLE = 3741.2694 DIHED = 5365.2399 1-4 NB = 1756.8113 1-4 EEL = 24385.9560 VDWAALS = 52573.4089 EELEC = -485391.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 151794.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318208.9688 EKtot = 78328.0148 EPtot = -396536.9836 BOND = 1376.5221 ANGLE = 3652.1609 DIHED = 5383.4831 1-4 NB = 1776.5719 1-4 EEL = 24515.3465 VDWAALS = 52393.7868 EELEC = -485634.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 151795.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318207.5297 EKtot = 78372.0218 EPtot = -396579.5515 BOND = 1411.1588 ANGLE = 3671.3782 DIHED = 5393.7295 1-4 NB = 1761.1837 1-4 EEL = 24418.8343 VDWAALS = 52595.7829 EELEC = -485831.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 151796.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318206.5495 EKtot = 78193.9878 EPtot = -396400.5373 BOND = 1393.4221 ANGLE = 3687.0272 DIHED = 5362.2819 1-4 NB = 1778.5848 1-4 EEL = 24329.5867 VDWAALS = 52150.2491 EELEC = -485101.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 151797.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318206.6847 EKtot = 78025.7860 EPtot = -396232.4708 BOND = 1405.3791 ANGLE = 3704.2877 DIHED = 5370.2478 1-4 NB = 1774.6827 1-4 EEL = 24343.0138 VDWAALS = 52731.2481 EELEC = -485561.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 151798.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318205.9357 EKtot = 78047.0342 EPtot = -396252.9699 BOND = 1339.2664 ANGLE = 3764.1499 DIHED = 5389.9837 1-4 NB = 1782.0757 1-4 EEL = 24357.5818 VDWAALS = 52693.6144 EELEC = -485579.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 151799.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318206.7570 EKtot = 77867.9653 EPtot = -396074.7223 BOND = 1406.3045 ANGLE = 3708.1554 DIHED = 5340.7437 1-4 NB = 1767.3574 1-4 EEL = 24337.3679 VDWAALS = 52405.1417 EELEC = -485039.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 151800.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318207.1235 EKtot = 77788.0828 EPtot = -395995.2064 BOND = 1414.1394 ANGLE = 3707.2483 DIHED = 5360.1769 1-4 NB = 1787.8346 1-4 EEL = 24377.3979 VDWAALS = 52327.5386 EELEC = -484969.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7894E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 151800.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318206.8400 EKtot = 78092.4026 EPtot = -396299.2427 BOND = 1393.5660 ANGLE = 3709.8031 DIHED = 5376.9409 1-4 NB = 1788.6152 1-4 EEL = 24398.6303 VDWAALS = 52459.5255 EELEC = -485426.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 151800.000 TEMP(K) = 0.70 PRESS = 0.0 Etot = 0.9831 EKtot = 182.1581 EPtot = 182.4984 BOND = 31.3723 ANGLE = 47.8425 DIHED = 24.2635 1-4 NB = 18.2106 1-4 EEL = 46.4594 VDWAALS = 299.8119 EELEC = 381.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1361 Ewald error estimate: 0.4547E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9887.73 36.31 | Nonbond 16751.38 61.52 | Bond 3.12 0.01 | Angle 24.45 0.09 | Dihedral 99.56 0.37 | Shake 137.91 0.51 | RunMD 323.78 1.19 | Other 1.08 0.00 | ------------------------------ | Total 27229.01 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 897.30 3.30 | Build List 751.11 2.76 | --------------------------------- | Total 1648.42 6.05 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 9128.29 33.52 | Exclude Masked 196.29 0.72 | Other 994.03 3.65 | --------------------------------- | Total 10318.61 37.90 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 305.28 1.12 | Grid Charges 244.57 0.90 | Scalar Sum 1043.35 3.83 | Gradient Sum 357.62 1.31 | FFT 2774.80 10.19 | --------------------------------- | Total 4725.61 17.36 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.34 0.17 | Image Reassign 11.85 0.04 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 58.26 0.21 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 28632.74 seconds | Master Total CPU time: 28633.73 seconds 7.95 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 28738 seconds | Master Total wall time: 28739 seconds 7.98 hours