------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/20/2009 at 10:06:04 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod380.out | INPCRD: 123_1SVT_chainA_apo_prod379.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod380.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod380.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 =372800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 372801.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318004.5165 EKtot = 77892.6092 EPtot = -395897.1257 BOND = 1464.1064 ANGLE = 3709.5499 DIHED = 5354.2761 1-4 NB = 1772.8701 1-4 EEL = 24381.1675 VDWAALS = 52267.9643 EELEC = -484847.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 372802.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318002.7177 EKtot = 77835.4363 EPtot = -395838.1540 BOND = 1380.1633 ANGLE = 3752.8030 DIHED = 5374.4140 1-4 NB = 1806.6038 1-4 EEL = 24433.1245 VDWAALS = 52270.9202 EELEC = -484856.1828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 372803.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318005.0745 EKtot = 78249.5679 EPtot = -396254.6424 BOND = 1395.1447 ANGLE = 3668.5521 DIHED = 5368.8947 1-4 NB = 1812.0437 1-4 EEL = 24420.4160 VDWAALS = 52121.0939 EELEC = -485040.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 372804.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318003.9116 EKtot = 78211.8527 EPtot = -396215.7643 BOND = 1359.2165 ANGLE = 3749.9766 DIHED = 5431.8083 1-4 NB = 1809.7822 1-4 EEL = 24361.3129 VDWAALS = 52398.0853 EELEC = -485325.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 372805.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318003.4970 EKtot = 78090.9250 EPtot = -396094.4219 BOND = 1410.0812 ANGLE = 3688.3828 DIHED = 5363.4503 1-4 NB = 1827.1373 1-4 EEL = 24405.4383 VDWAALS = 52412.9591 EELEC = -485201.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 372806.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318005.1463 EKtot = 78195.5817 EPtot = -396200.7280 BOND = 1406.2693 ANGLE = 3626.1475 DIHED = 5407.4371 1-4 NB = 1776.1177 1-4 EEL = 24411.7614 VDWAALS = 52354.8043 EELEC = -485183.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 372807.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318004.5614 EKtot = 78413.6291 EPtot = -396418.1905 BOND = 1398.0660 ANGLE = 3650.7398 DIHED = 5400.7118 1-4 NB = 1828.8926 1-4 EEL = 24350.6528 VDWAALS = 52561.2450 EELEC = -485608.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 372808.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.8336 EKtot = 78087.4951 EPtot = -396091.3287 BOND = 1407.1970 ANGLE = 3685.3154 DIHED = 5401.9081 1-4 NB = 1803.0359 1-4 EEL = 24388.6165 VDWAALS = 52130.7642 EELEC = -484908.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 372809.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318002.3534 EKtot = 78270.3455 EPtot = -396272.6989 BOND = 1377.1138 ANGLE = 3744.0027 DIHED = 5363.4815 1-4 NB = 1793.8351 1-4 EEL = 24382.5237 VDWAALS = 52948.6188 EELEC = -485882.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 372810.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318002.9590 EKtot = 78173.9929 EPtot = -396176.9519 BOND = 1391.2744 ANGLE = 3672.2159 DIHED = 5400.1056 1-4 NB = 1797.6874 1-4 EEL = 24403.9279 VDWAALS = 52347.5111 EELEC = -485189.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 372811.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318004.2287 EKtot = 78221.6529 EPtot = -396225.8815 BOND = 1355.2372 ANGLE = 3727.9301 DIHED = 5363.2012 1-4 NB = 1806.1622 1-4 EEL = 24477.6683 VDWAALS = 52410.1530 EELEC = -485366.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 372812.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318002.4545 EKtot = 78116.1402 EPtot = -396118.5947 BOND = 1445.6692 ANGLE = 3688.2685 DIHED = 5411.9964 1-4 NB = 1797.8881 1-4 EEL = 24414.2386 VDWAALS = 52246.4552 EELEC = -485123.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 372813.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318003.4854 EKtot = 78498.6580 EPtot = -396502.1434 BOND = 1392.0711 ANGLE = 3688.9480 DIHED = 5404.1567 1-4 NB = 1763.7514 1-4 EEL = 24390.6168 VDWAALS = 52509.6876 EELEC = -485651.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 372814.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318004.3203 EKtot = 78167.2497 EPtot = -396171.5700 BOND = 1382.9096 ANGLE = 3690.8660 DIHED = 5398.0565 1-4 NB = 1782.6861 1-4 EEL = 24415.4149 VDWAALS = 52178.2952 EELEC = -485019.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 372815.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318005.8876 EKtot = 78432.3427 EPtot = -396438.2303 BOND = 1382.1159 ANGLE = 3695.6916 DIHED = 5417.9131 1-4 NB = 1764.6861 1-4 EEL = 24416.0137 VDWAALS = 52540.0350 EELEC = -485654.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 372816.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318003.2332 EKtot = 77927.4150 EPtot = -395930.6482 BOND = 1362.5697 ANGLE = 3701.3643 DIHED = 5366.0643 1-4 NB = 1814.7001 1-4 EEL = 24446.8172 VDWAALS = 52224.3900 EELEC = -484846.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 372817.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318002.8712 EKtot = 77935.0147 EPtot = -395937.8859 BOND = 1374.7336 ANGLE = 3714.9508 DIHED = 5412.9712 1-4 NB = 1780.9547 1-4 EEL = 24438.1116 VDWAALS = 52459.6444 EELEC = -485119.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 372818.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318002.9813 EKtot = 78106.3053 EPtot = -396109.2866 BOND = 1337.9567 ANGLE = 3722.1390 DIHED = 5426.5922 1-4 NB = 1776.4506 1-4 EEL = 24418.1214 VDWAALS = 52317.4613 EELEC = -485108.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 372819.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318003.3022 EKtot = 78316.9372 EPtot = -396320.2394 BOND = 1421.1818 ANGLE = 3653.3950 DIHED = 5357.0481 1-4 NB = 1788.3029 1-4 EEL = 24383.0926 VDWAALS = 52419.6325 EELEC = -485342.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 372820.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318005.1291 EKtot = 78170.7375 EPtot = -396175.8666 BOND = 1363.1243 ANGLE = 3636.8994 DIHED = 5422.5393 1-4 NB = 1801.5864 1-4 EEL = 24461.7584 VDWAALS = 52610.9229 EELEC = -485472.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 372821.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318004.4410 EKtot = 78178.8142 EPtot = -396183.2552 BOND = 1392.7677 ANGLE = 3685.5577 DIHED = 5426.4112 1-4 NB = 1775.4742 1-4 EEL = 24341.0790 VDWAALS = 52339.7025 EELEC = -485144.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 372822.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318003.8509 EKtot = 77923.3949 EPtot = -395927.2458 BOND = 1373.2850 ANGLE = 3693.0707 DIHED = 5393.4029 1-4 NB = 1781.2130 1-4 EEL = 24374.0099 VDWAALS = 52127.9565 EELEC = -484670.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 372823.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318004.1717 EKtot = 78321.5173 EPtot = -396325.6890 BOND = 1383.0783 ANGLE = 3728.9112 DIHED = 5377.6948 1-4 NB = 1774.3235 1-4 EEL = 24393.5654 VDWAALS = 52583.5377 EELEC = -485566.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 372824.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318003.7882 EKtot = 77921.4095 EPtot = -395925.1977 BOND = 1404.5605 ANGLE = 3681.0512 DIHED = 5385.7056 1-4 NB = 1781.5727 1-4 EEL = 24380.3705 VDWAALS = 52528.4834 EELEC = -485086.9417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 372825.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318005.5729 EKtot = 78376.7105 EPtot = -396382.2834 BOND = 1372.8500 ANGLE = 3679.8385 DIHED = 5410.1993 1-4 NB = 1790.8908 1-4 EEL = 24344.0243 VDWAALS = 52471.8861 EELEC = -485451.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 372826.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318002.5389 EKtot = 77871.9317 EPtot = -395874.4706 BOND = 1436.5972 ANGLE = 3744.0273 DIHED = 5425.2069 1-4 NB = 1763.1025 1-4 EEL = 24343.8750 VDWAALS = 52649.1848 EELEC = -485236.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 372827.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318003.5656 EKtot = 77820.8312 EPtot = -395824.3969 BOND = 1450.8711 ANGLE = 3725.6226 DIHED = 5353.6665 1-4 NB = 1796.4442 1-4 EEL = 24405.8076 VDWAALS = 52077.8885 EELEC = -484634.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 372828.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318003.9410 EKtot = 78320.8269 EPtot = -396324.7679 BOND = 1350.2785 ANGLE = 3757.6310 DIHED = 5389.4790 1-4 NB = 1774.5339 1-4 EEL = 24434.3781 VDWAALS = 52358.9836 EELEC = -485390.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 372829.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318004.2329 EKtot = 78359.8492 EPtot = -396364.0822 BOND = 1402.5804 ANGLE = 3729.4662 DIHED = 5373.9894 1-4 NB = 1785.9595 1-4 EEL = 24383.5693 VDWAALS = 53158.5112 EELEC = -486198.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 372830.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318004.1782 EKtot = 78286.4601 EPtot = -396290.6383 BOND = 1398.5805 ANGLE = 3741.5883 DIHED = 5401.5413 1-4 NB = 1802.1447 1-4 EEL = 24362.4151 VDWAALS = 52463.1865 EELEC = -485460.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 372831.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318006.5129 EKtot = 78437.9081 EPtot = -396444.4209 BOND = 1405.6781 ANGLE = 3635.2642 DIHED = 5418.3805 1-4 NB = 1789.6892 1-4 EEL = 24394.9198 VDWAALS = 52463.0316 EELEC = -485551.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 372832.000 TEMP(K) = 299.69 PRESS = 0.0 Etot = -318003.1440 EKtot = 77618.0035 EPtot = -395621.1475 BOND = 1429.7650 ANGLE = 3829.0551 DIHED = 5422.1744 1-4 NB = 1779.4791 1-4 EEL = 24351.0236 VDWAALS = 52870.2662 EELEC = -485302.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 372833.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318005.0024 EKtot = 78230.9520 EPtot = -396235.9544 BOND = 1447.4134 ANGLE = 3688.7879 DIHED = 5393.9814 1-4 NB = 1802.1283 1-4 EEL = 24439.4348 VDWAALS = 52362.8067 EELEC = -485370.5070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 372834.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318004.9701 EKtot = 77970.0835 EPtot = -395975.0536 BOND = 1404.4220 ANGLE = 3751.4009 DIHED = 5423.3020 1-4 NB = 1808.9905 1-4 EEL = 24352.4380 VDWAALS = 52834.0615 EELEC = -485549.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 372835.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318004.6272 EKtot = 78178.8274 EPtot = -396183.4546 BOND = 1438.3701 ANGLE = 3715.3942 DIHED = 5338.8161 1-4 NB = 1811.5544 1-4 EEL = 24371.2407 VDWAALS = 52226.2209 EELEC = -485085.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 372836.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318005.7040 EKtot = 78135.6093 EPtot = -396141.3133 BOND = 1385.2883 ANGLE = 3700.4183 DIHED = 5392.4478 1-4 NB = 1815.0263 1-4 EEL = 24427.9135 VDWAALS = 52176.1950 EELEC = -485038.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 372837.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318004.5197 EKtot = 78379.0467 EPtot = -396383.5664 BOND = 1418.8465 ANGLE = 3769.4805 DIHED = 5427.7608 1-4 NB = 1796.8244 1-4 EEL = 24377.7846 VDWAALS = 53106.3452 EELEC = -486280.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 372838.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318005.1596 EKtot = 77848.4055 EPtot = -395853.5651 BOND = 1459.6618 ANGLE = 3706.2957 DIHED = 5378.5058 1-4 NB = 1829.3263 1-4 EEL = 24430.0952 VDWAALS = 52472.1052 EELEC = -485129.5551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 372839.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318005.5257 EKtot = 78218.3066 EPtot = -396223.8323 BOND = 1393.2067 ANGLE = 3733.1937 DIHED = 5394.1275 1-4 NB = 1846.9616 1-4 EEL = 24394.5274 VDWAALS = 52695.5057 EELEC = -485681.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 372840.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318004.2087 EKtot = 78028.4703 EPtot = -396032.6790 BOND = 1407.9261 ANGLE = 3762.3515 DIHED = 5356.6712 1-4 NB = 1823.6900 1-4 EEL = 24401.1772 VDWAALS = 52383.9725 EELEC = -485168.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 372841.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318004.0509 EKtot = 78172.5820 EPtot = -396176.6328 BOND = 1402.5061 ANGLE = 3717.4491 DIHED = 5357.2142 1-4 NB = 1812.5550 1-4 EEL = 24429.3075 VDWAALS = 52195.1742 EELEC = -485090.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 372842.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318004.3815 EKtot = 78125.7773 EPtot = -396130.1588 BOND = 1411.4306 ANGLE = 3751.6086 DIHED = 5452.1480 1-4 NB = 1801.4905 1-4 EEL = 24354.5197 VDWAALS = 52172.2153 EELEC = -485073.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 372843.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318003.8351 EKtot = 78233.3185 EPtot = -396237.1537 BOND = 1478.8896 ANGLE = 3764.6409 DIHED = 5379.5626 1-4 NB = 1800.5735 1-4 EEL = 24375.6918 VDWAALS = 52760.8003 EELEC = -485797.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 372844.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318004.5115 EKtot = 78036.0050 EPtot = -396040.5165 BOND = 1452.7954 ANGLE = 3717.7025 DIHED = 5402.3799 1-4 NB = 1797.8587 1-4 EEL = 24363.9712 VDWAALS = 52493.2796 EELEC = -485268.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 372845.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318003.4943 EKtot = 77939.2469 EPtot = -395942.7413 BOND = 1387.2102 ANGLE = 3756.0387 DIHED = 5432.4053 1-4 NB = 1785.1672 1-4 EEL = 24428.6311 VDWAALS = 52147.6684 EELEC = -484879.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 372846.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318003.8979 EKtot = 77968.4857 EPtot = -395972.3836 BOND = 1394.5450 ANGLE = 3702.3846 DIHED = 5414.1203 1-4 NB = 1791.4935 1-4 EEL = 24441.4233 VDWAALS = 52840.2231 EELEC = -485556.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 372847.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318003.9504 EKtot = 78553.9787 EPtot = -396557.9292 BOND = 1436.4326 ANGLE = 3797.9005 DIHED = 5396.1202 1-4 NB = 1780.6188 1-4 EEL = 24417.4067 VDWAALS = 52648.5612 EELEC = -486034.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 372848.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318004.6462 EKtot = 77925.4929 EPtot = -395930.1391 BOND = 1394.8873 ANGLE = 3739.5680 DIHED = 5363.1487 1-4 NB = 1779.1853 1-4 EEL = 24424.8431 VDWAALS = 52115.3413 EELEC = -484747.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 372849.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318004.6101 EKtot = 78097.9296 EPtot = -396102.5397 BOND = 1448.7231 ANGLE = 3781.8970 DIHED = 5371.0960 1-4 NB = 1803.0001 1-4 EEL = 24413.4590 VDWAALS = 52221.3069 EELEC = -485142.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 372850.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318004.4119 EKtot = 78294.4538 EPtot = -396298.8657 BOND = 1423.5529 ANGLE = 3752.5530 DIHED = 5366.0172 1-4 NB = 1798.7334 1-4 EEL = 24367.7850 VDWAALS = 52556.5398 EELEC = -485564.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 372851.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318005.3666 EKtot = 78042.6537 EPtot = -396048.0202 BOND = 1434.8467 ANGLE = 3803.3111 DIHED = 5384.0527 1-4 NB = 1785.1286 1-4 EEL = 24369.7688 VDWAALS = 52341.5902 EELEC = -485166.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 372852.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318003.2540 EKtot = 78271.4605 EPtot = -396274.7145 BOND = 1434.8587 ANGLE = 3747.2309 DIHED = 5405.9053 1-4 NB = 1795.1779 1-4 EEL = 24385.4350 VDWAALS = 52376.7062 EELEC = -485420.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 372853.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318003.6595 EKtot = 78191.1912 EPtot = -396194.8508 BOND = 1407.6953 ANGLE = 3705.0137 DIHED = 5392.9791 1-4 NB = 1807.2940 1-4 EEL = 24381.6077 VDWAALS = 52694.0767 EELEC = -485583.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 372854.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318006.3804 EKtot = 78058.2170 EPtot = -396064.5974 BOND = 1443.2292 ANGLE = 3647.4293 DIHED = 5417.8576 1-4 NB = 1779.7748 1-4 EEL = 24400.8850 VDWAALS = 51735.0222 EELEC = -484488.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 372855.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318003.3840 EKtot = 78011.3532 EPtot = -396014.7372 BOND = 1422.1662 ANGLE = 3771.5357 DIHED = 5388.5808 1-4 NB = 1794.4670 1-4 EEL = 24419.7535 VDWAALS = 52280.7957 EELEC = -485092.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 372856.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318004.7384 EKtot = 78623.9870 EPtot = -396628.7255 BOND = 1337.3076 ANGLE = 3737.1939 DIHED = 5392.6598 1-4 NB = 1790.2954 1-4 EEL = 24372.3821 VDWAALS = 52851.6862 EELEC = -486110.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 372857.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318003.0048 EKtot = 77998.2138 EPtot = -396001.2185 BOND = 1399.0781 ANGLE = 3714.9915 DIHED = 5389.7087 1-4 NB = 1797.5245 1-4 EEL = 24373.5635 VDWAALS = 52245.8752 EELEC = -484921.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 372858.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318004.7260 EKtot = 78261.1607 EPtot = -396265.8867 BOND = 1344.9147 ANGLE = 3661.8554 DIHED = 5418.3919 1-4 NB = 1796.1393 1-4 EEL = 24379.6577 VDWAALS = 52568.3131 EELEC = -485435.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 372859.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.7408 EKtot = 78087.4620 EPtot = -396091.2028 BOND = 1362.3871 ANGLE = 3659.8530 DIHED = 5374.7253 1-4 NB = 1770.8869 1-4 EEL = 24376.7470 VDWAALS = 52044.7076 EELEC = -484680.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 372860.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318003.5741 EKtot = 77890.5621 EPtot = -395894.1362 BOND = 1385.5651 ANGLE = 3648.6254 DIHED = 5376.4312 1-4 NB = 1800.1784 1-4 EEL = 24373.6764 VDWAALS = 52636.8381 EELEC = -485115.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 372861.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318004.7022 EKtot = 78235.2400 EPtot = -396239.9422 BOND = 1381.9059 ANGLE = 3658.2662 DIHED = 5382.5482 1-4 NB = 1795.5347 1-4 EEL = 24401.8780 VDWAALS = 51885.3815 EELEC = -484745.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 372862.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318002.5451 EKtot = 78043.2109 EPtot = -396045.7560 BOND = 1374.9689 ANGLE = 3756.3264 DIHED = 5377.9568 1-4 NB = 1801.9970 1-4 EEL = 24319.6027 VDWAALS = 52237.7822 EELEC = -484914.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 372863.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318004.8005 EKtot = 78134.4847 EPtot = -396139.2852 BOND = 1354.6832 ANGLE = 3712.2467 DIHED = 5407.6862 1-4 NB = 1794.5252 1-4 EEL = 24412.5614 VDWAALS = 52029.2315 EELEC = -484850.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 372864.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318004.0074 EKtot = 77996.6150 EPtot = -396000.6224 BOND = 1413.4142 ANGLE = 3756.9544 DIHED = 5422.9232 1-4 NB = 1755.9609 1-4 EEL = 24351.8029 VDWAALS = 52273.4190 EELEC = -484975.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 372865.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318003.6933 EKtot = 78100.6574 EPtot = -396104.3508 BOND = 1392.6083 ANGLE = 3745.7304 DIHED = 5381.8265 1-4 NB = 1823.6759 1-4 EEL = 24454.9853 VDWAALS = 51915.8946 EELEC = -484819.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 372866.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318004.7839 EKtot = 78117.2679 EPtot = -396122.0518 BOND = 1386.4134 ANGLE = 3641.1436 DIHED = 5399.4693 1-4 NB = 1813.2505 1-4 EEL = 24422.6145 VDWAALS = 52809.8340 EELEC = -485594.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 372867.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318002.7816 EKtot = 77914.6726 EPtot = -395917.4543 BOND = 1367.6166 ANGLE = 3702.8597 DIHED = 5398.2377 1-4 NB = 1774.8257 1-4 EEL = 24304.3458 VDWAALS = 52254.2908 EELEC = -484719.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 372868.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318003.2853 EKtot = 78041.3866 EPtot = -396044.6720 BOND = 1426.5548 ANGLE = 3666.5184 DIHED = 5417.0860 1-4 NB = 1774.8107 1-4 EEL = 24412.1872 VDWAALS = 51926.4475 EELEC = -484668.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 372869.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318005.4468 EKtot = 78113.7573 EPtot = -396119.2041 BOND = 1400.3115 ANGLE = 3717.0112 DIHED = 5382.6674 1-4 NB = 1800.5813 1-4 EEL = 24426.7219 VDWAALS = 52438.1773 EELEC = -485284.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 372870.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318003.9414 EKtot = 78172.0022 EPtot = -396175.9436 BOND = 1368.4898 ANGLE = 3723.2184 DIHED = 5408.1455 1-4 NB = 1801.5797 1-4 EEL = 24384.7692 VDWAALS = 52335.0970 EELEC = -485197.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 372871.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318003.8508 EKtot = 78168.4996 EPtot = -396172.3504 BOND = 1409.1841 ANGLE = 3684.5365 DIHED = 5393.5238 1-4 NB = 1798.2981 1-4 EEL = 24403.1866 VDWAALS = 52585.3971 EELEC = -485446.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 372872.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318004.2348 EKtot = 78397.2067 EPtot = -396401.4415 BOND = 1390.2445 ANGLE = 3711.1163 DIHED = 5419.5705 1-4 NB = 1823.5176 1-4 EEL = 24427.5587 VDWAALS = 52460.8661 EELEC = -485634.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 372873.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318002.6499 EKtot = 77995.9356 EPtot = -395998.5855 BOND = 1395.1566 ANGLE = 3734.4488 DIHED = 5401.9804 1-4 NB = 1830.3263 1-4 EEL = 24421.6445 VDWAALS = 52329.4933 EELEC = -485111.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 372874.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318005.3679 EKtot = 78377.1042 EPtot = -396382.4720 BOND = 1392.3340 ANGLE = 3748.7192 DIHED = 5386.4198 1-4 NB = 1788.0162 1-4 EEL = 24388.3467 VDWAALS = 52675.9137 EELEC = -485762.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 372875.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318002.8567 EKtot = 77793.1155 EPtot = -395795.9722 BOND = 1457.5613 ANGLE = 3668.3794 DIHED = 5404.7102 1-4 NB = 1786.3882 1-4 EEL = 24387.5117 VDWAALS = 52565.8256 EELEC = -485066.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 372876.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318003.2414 EKtot = 77986.4371 EPtot = -395989.6785 BOND = 1393.6450 ANGLE = 3758.5928 DIHED = 5416.9486 1-4 NB = 1787.0617 1-4 EEL = 24358.9077 VDWAALS = 52603.9222 EELEC = -485308.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 372877.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318002.9387 EKtot = 78142.8607 EPtot = -396145.7994 BOND = 1419.8231 ANGLE = 3693.0833 DIHED = 5436.5277 1-4 NB = 1851.8863 1-4 EEL = 24424.6882 VDWAALS = 52010.6686 EELEC = -484982.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 372878.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318002.8211 EKtot = 77884.4956 EPtot = -395887.3167 BOND = 1366.6321 ANGLE = 3754.7317 DIHED = 5423.2339 1-4 NB = 1780.6816 1-4 EEL = 24395.4666 VDWAALS = 52281.8619 EELEC = -484889.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 372879.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318004.5699 EKtot = 78495.9274 EPtot = -396500.4973 BOND = 1390.7607 ANGLE = 3686.4016 DIHED = 5392.4827 1-4 NB = 1790.0642 1-4 EEL = 24358.2753 VDWAALS = 52838.0692 EELEC = -485956.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 372880.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318004.0742 EKtot = 78347.7788 EPtot = -396351.8530 BOND = 1424.3003 ANGLE = 3647.3806 DIHED = 5390.7613 1-4 NB = 1820.9261 1-4 EEL = 24405.0659 VDWAALS = 52388.3564 EELEC = -485428.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 372881.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318006.1810 EKtot = 78158.8807 EPtot = -396165.0618 BOND = 1349.2060 ANGLE = 3663.2383 DIHED = 5357.5917 1-4 NB = 1781.7918 1-4 EEL = 24396.7385 VDWAALS = 51946.2844 EELEC = -484659.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 372882.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318004.9022 EKtot = 78418.3780 EPtot = -396423.2802 BOND = 1364.2871 ANGLE = 3648.6478 DIHED = 5353.0187 1-4 NB = 1823.6301 1-4 EEL = 24461.7136 VDWAALS = 51955.1875 EELEC = -485029.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 372883.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318004.6381 EKtot = 78085.8067 EPtot = -396090.4449 BOND = 1398.5081 ANGLE = 3716.8650 DIHED = 5442.3100 1-4 NB = 1807.2831 1-4 EEL = 24355.8962 VDWAALS = 52469.3192 EELEC = -485280.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 372884.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318003.3891 EKtot = 78018.1551 EPtot = -396021.5442 BOND = 1447.0921 ANGLE = 3686.8494 DIHED = 5382.1410 1-4 NB = 1789.2681 1-4 EEL = 24361.5810 VDWAALS = 52954.5714 EELEC = -485643.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 372885.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318003.9869 EKtot = 78169.5803 EPtot = -396173.5672 BOND = 1361.3430 ANGLE = 3700.2423 DIHED = 5389.2112 1-4 NB = 1772.0797 1-4 EEL = 24405.0586 VDWAALS = 52118.9997 EELEC = -484920.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 372886.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318003.4130 EKtot = 78081.2290 EPtot = -396084.6420 BOND = 1371.9033 ANGLE = 3733.7757 DIHED = 5382.4010 1-4 NB = 1797.9079 1-4 EEL = 24425.9290 VDWAALS = 52600.5249 EELEC = -485397.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 372887.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318003.4999 EKtot = 77904.0161 EPtot = -395907.5160 BOND = 1403.9956 ANGLE = 3650.2460 DIHED = 5364.8959 1-4 NB = 1782.0428 1-4 EEL = 24368.2944 VDWAALS = 52045.7054 EELEC = -484522.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 372888.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318004.3347 EKtot = 78102.9845 EPtot = -396107.3192 BOND = 1379.4026 ANGLE = 3701.5987 DIHED = 5374.5662 1-4 NB = 1827.3939 1-4 EEL = 24473.7687 VDWAALS = 52366.3650 EELEC = -485230.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 372889.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318003.5215 EKtot = 77739.4392 EPtot = -395742.9607 BOND = 1422.0181 ANGLE = 3707.3153 DIHED = 5382.0667 1-4 NB = 1768.2355 1-4 EEL = 24357.4037 VDWAALS = 52962.6734 EELEC = -485342.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 372890.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318004.9967 EKtot = 78217.1211 EPtot = -396222.1178 BOND = 1358.8547 ANGLE = 3782.5941 DIHED = 5379.7572 1-4 NB = 1767.6509 1-4 EEL = 24414.5145 VDWAALS = 52835.2765 EELEC = -485760.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 372891.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318004.2290 EKtot = 78217.6237 EPtot = -396221.8527 BOND = 1369.9528 ANGLE = 3722.9756 DIHED = 5381.5146 1-4 NB = 1815.9662 1-4 EEL = 24448.2829 VDWAALS = 52720.8045 EELEC = -485681.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 372892.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318005.8597 EKtot = 78062.6922 EPtot = -396068.5518 BOND = 1433.5506 ANGLE = 3700.7867 DIHED = 5410.4139 1-4 NB = 1774.3181 1-4 EEL = 24376.8760 VDWAALS = 52557.1138 EELEC = -485321.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 372893.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318005.8225 EKtot = 78143.6079 EPtot = -396149.4304 BOND = 1402.3828 ANGLE = 3741.5373 DIHED = 5415.4515 1-4 NB = 1796.1880 1-4 EEL = 24353.6401 VDWAALS = 52263.2631 EELEC = -485121.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 372894.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318004.8239 EKtot = 77911.0178 EPtot = -395915.8417 BOND = 1426.1170 ANGLE = 3717.8468 DIHED = 5352.0626 1-4 NB = 1776.8546 1-4 EEL = 24374.1178 VDWAALS = 52441.6229 EELEC = -485004.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 372895.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318005.2525 EKtot = 78227.7918 EPtot = -396233.0442 BOND = 1421.2585 ANGLE = 3650.8066 DIHED = 5414.3020 1-4 NB = 1792.6593 1-4 EEL = 24379.7743 VDWAALS = 52581.2689 EELEC = -485473.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 372896.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318005.7503 EKtot = 78378.2322 EPtot = -396383.9825 BOND = 1455.9952 ANGLE = 3724.7797 DIHED = 5406.4974 1-4 NB = 1781.9488 1-4 EEL = 24459.5862 VDWAALS = 52313.3866 EELEC = -485526.1764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 372897.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.7404 EKtot = 78136.6168 EPtot = -396141.3572 BOND = 1408.2977 ANGLE = 3709.6983 DIHED = 5374.6791 1-4 NB = 1839.1073 1-4 EEL = 24424.9537 VDWAALS = 52276.6073 EELEC = -485174.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 372898.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318005.0989 EKtot = 78077.3020 EPtot = -396082.4009 BOND = 1431.3918 ANGLE = 3747.7094 DIHED = 5397.9984 1-4 NB = 1790.5467 1-4 EEL = 24411.5837 VDWAALS = 52100.6247 EELEC = -484962.2556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 372899.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318005.5438 EKtot = 77943.0196 EPtot = -395948.5634 BOND = 1401.3561 ANGLE = 3658.5329 DIHED = 5431.8164 1-4 NB = 1816.9571 1-4 EEL = 24419.2286 VDWAALS = 52745.5736 EELEC = -485422.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 372900.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318003.7546 EKtot = 78222.1684 EPtot = -396225.9231 BOND = 1373.0959 ANGLE = 3737.0480 DIHED = 5451.4438 1-4 NB = 1797.0769 1-4 EEL = 24388.6510 VDWAALS = 52203.8001 EELEC = -485177.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 372901.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318005.0968 EKtot = 78232.2863 EPtot = -396237.3831 BOND = 1390.2727 ANGLE = 3655.8523 DIHED = 5400.9703 1-4 NB = 1809.1358 1-4 EEL = 24467.0029 VDWAALS = 52548.2263 EELEC = -485508.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 372902.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318004.0051 EKtot = 78293.2048 EPtot = -396297.2099 BOND = 1406.2646 ANGLE = 3690.4499 DIHED = 5409.4754 1-4 NB = 1758.7945 1-4 EEL = 24403.5217 VDWAALS = 52624.3640 EELEC = -485590.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 372903.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318003.3739 EKtot = 78301.1949 EPtot = -396304.5688 BOND = 1387.9434 ANGLE = 3706.9242 DIHED = 5426.6352 1-4 NB = 1824.6065 1-4 EEL = 24442.7959 VDWAALS = 52250.7218 EELEC = -485344.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 372904.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318004.7809 EKtot = 78292.4313 EPtot = -396297.2123 BOND = 1445.7520 ANGLE = 3707.9646 DIHED = 5422.5611 1-4 NB = 1782.3306 1-4 EEL = 24353.9770 VDWAALS = 52297.3998 EELEC = -485307.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 372905.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318005.0578 EKtot = 78392.7713 EPtot = -396397.8291 BOND = 1400.3639 ANGLE = 3722.7845 DIHED = 5441.3575 1-4 NB = 1806.8495 1-4 EEL = 24444.1233 VDWAALS = 52397.6740 EELEC = -485610.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 372906.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318005.2052 EKtot = 78192.9117 EPtot = -396198.1169 BOND = 1389.2123 ANGLE = 3799.2799 DIHED = 5403.8419 1-4 NB = 1791.4752 1-4 EEL = 24368.7543 VDWAALS = 52016.8370 EELEC = -484967.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 372907.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318005.5137 EKtot = 78328.0339 EPtot = -396333.5476 BOND = 1402.6827 ANGLE = 3718.4084 DIHED = 5395.5747 1-4 NB = 1762.9450 1-4 EEL = 24320.5060 VDWAALS = 52556.6009 EELEC = -485490.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 372908.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318004.3837 EKtot = 78276.1500 EPtot = -396280.5337 BOND = 1415.1466 ANGLE = 3782.2659 DIHED = 5365.0549 1-4 NB = 1780.3796 1-4 EEL = 24349.5881 VDWAALS = 52903.6197 EELEC = -485876.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3723E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 372909.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318004.3126 EKtot = 78092.0574 EPtot = -396096.3700 BOND = 1402.7347 ANGLE = 3720.8367 DIHED = 5385.9043 1-4 NB = 1802.4979 1-4 EEL = 24440.4883 VDWAALS = 52133.6839 EELEC = -484982.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 372910.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -318004.8477 EKtot = 78620.5558 EPtot = -396625.4035 BOND = 1433.7364 ANGLE = 3712.6466 DIHED = 5416.1223 1-4 NB = 1778.1652 1-4 EEL = 24402.8753 VDWAALS = 52211.7471 EELEC = -485580.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 372911.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -318004.9859 EKtot = 78558.9316 EPtot = -396563.9175 BOND = 1459.9253 ANGLE = 3694.5862 DIHED = 5391.3142 1-4 NB = 1798.7122 1-4 EEL = 24406.7290 VDWAALS = 52345.2393 EELEC = -485660.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 372912.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318004.7244 EKtot = 78387.1141 EPtot = -396391.8385 BOND = 1421.8935 ANGLE = 3670.4335 DIHED = 5433.5044 1-4 NB = 1786.1404 1-4 EEL = 24377.3463 VDWAALS = 52624.2084 EELEC = -485705.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 372913.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318006.1987 EKtot = 78148.9022 EPtot = -396155.1010 BOND = 1377.0150 ANGLE = 3786.7224 DIHED = 5387.5852 1-4 NB = 1801.9004 1-4 EEL = 24320.6861 VDWAALS = 52689.0423 EELEC = -485518.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-09 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 372914.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318004.7629 EKtot = 78289.6778 EPtot = -396294.4407 BOND = 1374.4265 ANGLE = 3690.9914 DIHED = 5371.9741 1-4 NB = 1802.4644 1-4 EEL = 24456.0615 VDWAALS = 52287.1550 EELEC = -485277.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6989E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 372915.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318003.4219 EKtot = 78065.6643 EPtot = -396069.0862 BOND = 1380.2633 ANGLE = 3701.6303 DIHED = 5410.7828 1-4 NB = 1778.5064 1-4 EEL = 24445.5525 VDWAALS = 52341.9217 EELEC = -485127.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 372916.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318005.1752 EKtot = 78216.3661 EPtot = -396221.5413 BOND = 1400.1546 ANGLE = 3750.7248 DIHED = 5424.3335 1-4 NB = 1823.4139 1-4 EEL = 24393.2523 VDWAALS = 52428.2321 EELEC = -485441.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 372917.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318003.3514 EKtot = 78059.3569 EPtot = -396062.7083 BOND = 1411.2495 ANGLE = 3843.1168 DIHED = 5405.0141 1-4 NB = 1822.0019 1-4 EEL = 24393.8562 VDWAALS = 52763.9067 EELEC = -485701.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 372918.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318003.8793 EKtot = 78010.6877 EPtot = -396014.5670 BOND = 1424.9980 ANGLE = 3771.6439 DIHED = 5408.1348 1-4 NB = 1783.7049 1-4 EEL = 24423.2634 VDWAALS = 53124.4456 EELEC = -485950.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 372919.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318003.4698 EKtot = 78399.7678 EPtot = -396403.2375 BOND = 1450.8175 ANGLE = 3748.0404 DIHED = 5376.1193 1-4 NB = 1759.0069 1-4 EEL = 24348.1900 VDWAALS = 52805.8961 EELEC = -485891.3076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 372920.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318004.4032 EKtot = 78228.1635 EPtot = -396232.5667 BOND = 1372.7554 ANGLE = 3740.2589 DIHED = 5354.0409 1-4 NB = 1825.0841 1-4 EEL = 24410.3158 VDWAALS = 52972.5128 EELEC = -485907.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 372921.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318003.1699 EKtot = 78247.6707 EPtot = -396250.8406 BOND = 1437.5396 ANGLE = 3631.6082 DIHED = 5356.4732 1-4 NB = 1820.5450 1-4 EEL = 24467.8542 VDWAALS = 53257.8112 EELEC = -486222.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 372922.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318003.6797 EKtot = 78239.8147 EPtot = -396243.4944 BOND = 1391.7993 ANGLE = 3740.9124 DIHED = 5381.0062 1-4 NB = 1770.2073 1-4 EEL = 24368.0282 VDWAALS = 52436.1423 EELEC = -485331.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 372923.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318003.9063 EKtot = 77809.4814 EPtot = -395813.3877 BOND = 1378.8025 ANGLE = 3671.2354 DIHED = 5404.3681 1-4 NB = 1768.6802 1-4 EEL = 24371.5473 VDWAALS = 52389.8454 EELEC = -484797.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 372924.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318004.1733 EKtot = 78155.7992 EPtot = -396159.9725 BOND = 1356.4371 ANGLE = 3737.0519 DIHED = 5384.2141 1-4 NB = 1803.6361 1-4 EEL = 24416.6779 VDWAALS = 51720.1818 EELEC = -484578.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 372925.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318004.6698 EKtot = 78187.9914 EPtot = -396192.6612 BOND = 1334.6445 ANGLE = 3718.1062 DIHED = 5391.5081 1-4 NB = 1841.8599 1-4 EEL = 24439.9483 VDWAALS = 52362.0757 EELEC = -485280.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 372926.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318002.9894 EKtot = 78133.8261 EPtot = -396136.8155 BOND = 1416.0632 ANGLE = 3717.7978 DIHED = 5402.7241 1-4 NB = 1790.8391 1-4 EEL = 24411.7411 VDWAALS = 52447.0719 EELEC = -485323.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 372927.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318004.2833 EKtot = 78322.2991 EPtot = -396326.5824 BOND = 1388.9378 ANGLE = 3737.7430 DIHED = 5378.9699 1-4 NB = 1801.0260 1-4 EEL = 24405.0738 VDWAALS = 52783.7598 EELEC = -485822.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 372928.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318004.3329 EKtot = 77890.5430 EPtot = -395894.8759 BOND = 1399.5405 ANGLE = 3711.7634 DIHED = 5430.3606 1-4 NB = 1798.1870 1-4 EEL = 24407.3389 VDWAALS = 52766.9558 EELEC = -485409.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 372929.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318004.0912 EKtot = 78410.9464 EPtot = -396415.0376 BOND = 1347.0664 ANGLE = 3680.5272 DIHED = 5438.1612 1-4 NB = 1811.2458 1-4 EEL = 24434.3386 VDWAALS = 52199.3345 EELEC = -485325.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 372930.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318004.3922 EKtot = 78018.3100 EPtot = -396022.7023 BOND = 1382.4957 ANGLE = 3786.4632 DIHED = 5409.0272 1-4 NB = 1801.8735 1-4 EEL = 24422.8520 VDWAALS = 52843.5552 EELEC = -485668.9692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 372931.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318005.7335 EKtot = 78266.7385 EPtot = -396272.4720 BOND = 1400.9190 ANGLE = 3725.2439 DIHED = 5397.5867 1-4 NB = 1754.6689 1-4 EEL = 24349.6029 VDWAALS = 52511.9156 EELEC = -485412.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 372932.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318005.9859 EKtot = 78293.4169 EPtot = -396299.4027 BOND = 1357.6972 ANGLE = 3702.0988 DIHED = 5395.2168 1-4 NB = 1798.7362 1-4 EEL = 24425.3852 VDWAALS = 52627.4630 EELEC = -485605.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 372933.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318003.3517 EKtot = 78028.6030 EPtot = -396031.9547 BOND = 1444.7156 ANGLE = 3691.3258 DIHED = 5389.1262 1-4 NB = 1819.9169 1-4 EEL = 24410.3134 VDWAALS = 52217.5098 EELEC = -485004.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 372934.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318005.0180 EKtot = 78248.9125 EPtot = -396253.9305 BOND = 1327.5166 ANGLE = 3821.7560 DIHED = 5398.8854 1-4 NB = 1794.5140 1-4 EEL = 24366.4491 VDWAALS = 51942.3300 EELEC = -484905.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 372935.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318002.9581 EKtot = 77933.1784 EPtot = -395936.1365 BOND = 1410.6083 ANGLE = 3739.9171 DIHED = 5436.8814 1-4 NB = 1815.7217 1-4 EEL = 24400.8845 VDWAALS = 52222.2454 EELEC = -484962.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 372936.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318002.9140 EKtot = 78154.9887 EPtot = -396157.9027 BOND = 1428.7882 ANGLE = 3701.9901 DIHED = 5389.7094 1-4 NB = 1781.3067 1-4 EEL = 24367.1738 VDWAALS = 52268.8173 EELEC = -485095.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 372937.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318003.9776 EKtot = 78423.7384 EPtot = -396427.7159 BOND = 1308.8603 ANGLE = 3740.9613 DIHED = 5412.8538 1-4 NB = 1796.6328 1-4 EEL = 24397.4742 VDWAALS = 53078.4474 EELEC = -486162.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 372938.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318003.4565 EKtot = 78373.2790 EPtot = -396376.7354 BOND = 1396.1046 ANGLE = 3793.3649 DIHED = 5379.5856 1-4 NB = 1791.3796 1-4 EEL = 24321.3980 VDWAALS = 52641.0063 EELEC = -485699.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 372939.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318003.1153 EKtot = 78033.6043 EPtot = -396036.7195 BOND = 1454.3920 ANGLE = 3611.3427 DIHED = 5402.0750 1-4 NB = 1811.2978 1-4 EEL = 24407.0552 VDWAALS = 52977.4431 EELEC = -485700.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 372940.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318002.1165 EKtot = 78097.7845 EPtot = -396099.9011 BOND = 1409.5517 ANGLE = 3673.2041 DIHED = 5411.3164 1-4 NB = 1793.4189 1-4 EEL = 24356.7883 VDWAALS = 52314.9749 EELEC = -485059.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 372941.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318003.2113 EKtot = 77937.6430 EPtot = -395940.8543 BOND = 1397.4072 ANGLE = 3673.0678 DIHED = 5407.0589 1-4 NB = 1794.0462 1-4 EEL = 24426.1314 VDWAALS = 52337.1254 EELEC = -484975.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 372942.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318002.0753 EKtot = 78188.2126 EPtot = -396190.2878 BOND = 1413.2912 ANGLE = 3670.8203 DIHED = 5357.0187 1-4 NB = 1803.7753 1-4 EEL = 24427.9392 VDWAALS = 52295.8081 EELEC = -485158.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 372943.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318004.2952 EKtot = 78017.8577 EPtot = -396022.1528 BOND = 1401.2784 ANGLE = 3676.1455 DIHED = 5376.0824 1-4 NB = 1801.1068 1-4 EEL = 24445.3224 VDWAALS = 52363.6266 EELEC = -485085.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 372944.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318004.4228 EKtot = 77965.3077 EPtot = -395969.7305 BOND = 1322.6555 ANGLE = 3678.6888 DIHED = 5380.3885 1-4 NB = 1800.5259 1-4 EEL = 24368.2404 VDWAALS = 52568.6414 EELEC = -485088.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 372945.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318002.6484 EKtot = 78002.8364 EPtot = -396005.4848 BOND = 1333.9012 ANGLE = 3703.3790 DIHED = 5412.9660 1-4 NB = 1815.7034 1-4 EEL = 24356.6494 VDWAALS = 52177.7107 EELEC = -484805.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 372946.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318004.5006 EKtot = 78038.7081 EPtot = -396043.2087 BOND = 1377.2717 ANGLE = 3683.8283 DIHED = 5338.4344 1-4 NB = 1801.6136 1-4 EEL = 24348.9081 VDWAALS = 52180.7827 EELEC = -484774.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 372947.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318004.8050 EKtot = 78020.4517 EPtot = -396025.2567 BOND = 1350.6761 ANGLE = 3677.4831 DIHED = 5370.9267 1-4 NB = 1795.4469 1-4 EEL = 24360.4684 VDWAALS = 52557.6053 EELEC = -485137.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 372948.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318003.5233 EKtot = 78144.5892 EPtot = -396148.1125 BOND = 1369.8487 ANGLE = 3648.1725 DIHED = 5394.8894 1-4 NB = 1790.2903 1-4 EEL = 24373.7682 VDWAALS = 52588.4873 EELEC = -485313.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 372949.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318004.2076 EKtot = 78124.0347 EPtot = -396128.2424 BOND = 1364.1160 ANGLE = 3681.7299 DIHED = 5370.9817 1-4 NB = 1790.3167 1-4 EEL = 24376.6984 VDWAALS = 51952.8973 EELEC = -484664.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 372950.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318004.9204 EKtot = 78394.7639 EPtot = -396399.6843 BOND = 1353.4327 ANGLE = 3713.0076 DIHED = 5386.6284 1-4 NB = 1792.6492 1-4 EEL = 24295.0976 VDWAALS = 53065.8558 EELEC = -486006.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 372951.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318004.5315 EKtot = 78372.7677 EPtot = -396377.2992 BOND = 1387.1162 ANGLE = 3666.0469 DIHED = 5374.8557 1-4 NB = 1807.5162 1-4 EEL = 24426.9450 VDWAALS = 52119.5184 EELEC = -485159.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 372952.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318004.3037 EKtot = 78090.4211 EPtot = -396094.7249 BOND = 1372.2229 ANGLE = 3628.6808 DIHED = 5394.3258 1-4 NB = 1790.1627 1-4 EEL = 24425.6645 VDWAALS = 52383.5773 EELEC = -485089.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 372953.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318005.3650 EKtot = 77991.3677 EPtot = -395996.7327 BOND = 1402.6494 ANGLE = 3636.6620 DIHED = 5374.5191 1-4 NB = 1768.8110 1-4 EEL = 24385.2659 VDWAALS = 52368.9099 EELEC = -484933.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 372954.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318004.5705 EKtot = 78329.8178 EPtot = -396334.3883 BOND = 1394.4218 ANGLE = 3673.8086 DIHED = 5403.3300 1-4 NB = 1758.8107 1-4 EEL = 24351.5090 VDWAALS = 52204.1793 EELEC = -485120.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 372955.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318003.5294 EKtot = 78035.5406 EPtot = -396039.0701 BOND = 1458.0152 ANGLE = 3745.1259 DIHED = 5344.8930 1-4 NB = 1793.9786 1-4 EEL = 24342.7379 VDWAALS = 52746.1272 EELEC = -485469.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 372956.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318003.4750 EKtot = 78003.5506 EPtot = -396007.0256 BOND = 1384.5706 ANGLE = 3673.6508 DIHED = 5361.8239 1-4 NB = 1807.5437 1-4 EEL = 24346.1390 VDWAALS = 52151.0778 EELEC = -484731.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 372957.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318005.4317 EKtot = 78193.6793 EPtot = -396199.1110 BOND = 1386.2657 ANGLE = 3767.7707 DIHED = 5391.5352 1-4 NB = 1782.5735 1-4 EEL = 24425.7684 VDWAALS = 53071.1959 EELEC = -486024.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 372958.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318005.2428 EKtot = 78173.3598 EPtot = -396178.6026 BOND = 1429.7917 ANGLE = 3671.3304 DIHED = 5341.4425 1-4 NB = 1783.8650 1-4 EEL = 24338.9666 VDWAALS = 52189.4021 EELEC = -484933.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 372959.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318003.0646 EKtot = 78216.9440 EPtot = -396220.0087 BOND = 1395.7983 ANGLE = 3740.6879 DIHED = 5406.8825 1-4 NB = 1796.8190 1-4 EEL = 24363.3591 VDWAALS = 52411.3899 EELEC = -485334.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 372960.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318003.3189 EKtot = 77876.0501 EPtot = -395879.3691 BOND = 1394.8791 ANGLE = 3699.8201 DIHED = 5358.2300 1-4 NB = 1815.1299 1-4 EEL = 24406.5568 VDWAALS = 52301.3124 EELEC = -484855.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 372961.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318003.4592 EKtot = 78278.1923 EPtot = -396281.6516 BOND = 1418.0689 ANGLE = 3697.6829 DIHED = 5398.8827 1-4 NB = 1798.8668 1-4 EEL = 24405.8073 VDWAALS = 52461.0530 EELEC = -485462.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 372962.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318003.0558 EKtot = 78361.1376 EPtot = -396364.1934 BOND = 1360.5055 ANGLE = 3655.7036 DIHED = 5368.3883 1-4 NB = 1781.3513 1-4 EEL = 24475.5499 VDWAALS = 53362.9312 EELEC = -486368.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 372963.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318002.9989 EKtot = 78272.7741 EPtot = -396275.7729 BOND = 1393.4716 ANGLE = 3782.3357 DIHED = 5413.2782 1-4 NB = 1783.8064 1-4 EEL = 24367.3486 VDWAALS = 52414.6680 EELEC = -485430.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 372964.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318002.5763 EKtot = 78161.1151 EPtot = -396163.6915 BOND = 1439.7991 ANGLE = 3744.4293 DIHED = 5376.3707 1-4 NB = 1798.6324 1-4 EEL = 24317.9922 VDWAALS = 52315.1025 EELEC = -485156.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 372965.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318004.4647 EKtot = 78273.0609 EPtot = -396277.5255 BOND = 1371.7934 ANGLE = 3747.8482 DIHED = 5410.9257 1-4 NB = 1794.1051 1-4 EEL = 24298.7120 VDWAALS = 52488.8714 EELEC = -485389.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 372966.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318002.5844 EKtot = 78140.0182 EPtot = -396142.6026 BOND = 1379.4712 ANGLE = 3804.0334 DIHED = 5385.6382 1-4 NB = 1790.1301 1-4 EEL = 24384.2723 VDWAALS = 52438.6340 EELEC = -485324.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 372967.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318002.7237 EKtot = 77985.6283 EPtot = -395988.3520 BOND = 1455.4443 ANGLE = 3689.9481 DIHED = 5415.5310 1-4 NB = 1785.3191 1-4 EEL = 24300.0756 VDWAALS = 52961.9051 EELEC = -485596.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 372968.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318004.7689 EKtot = 78145.3287 EPtot = -396150.0976 BOND = 1382.7712 ANGLE = 3689.4312 DIHED = 5439.8006 1-4 NB = 1794.9678 1-4 EEL = 24395.7597 VDWAALS = 52970.9207 EELEC = -485823.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 372969.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.8839 EKtot = 78203.4842 EPtot = -396207.3681 BOND = 1414.3336 ANGLE = 3634.3637 DIHED = 5429.9472 1-4 NB = 1815.3404 1-4 EEL = 24391.4305 VDWAALS = 52136.6438 EELEC = -485029.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 372970.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318003.4166 EKtot = 77863.9373 EPtot = -395867.3539 BOND = 1421.8018 ANGLE = 3676.7180 DIHED = 5426.9485 1-4 NB = 1827.1582 1-4 EEL = 24396.4444 VDWAALS = 52346.0989 EELEC = -484962.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 372971.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318003.6141 EKtot = 78106.8877 EPtot = -396110.5017 BOND = 1376.8954 ANGLE = 3746.9336 DIHED = 5397.9706 1-4 NB = 1771.1823 1-4 EEL = 24378.9051 VDWAALS = 52297.2668 EELEC = -485079.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 372972.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318003.0994 EKtot = 78229.5956 EPtot = -396232.6950 BOND = 1435.0511 ANGLE = 3785.5959 DIHED = 5432.4173 1-4 NB = 1799.3108 1-4 EEL = 24343.5438 VDWAALS = 52576.3973 EELEC = -485605.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 372973.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318003.8673 EKtot = 78211.4942 EPtot = -396215.3616 BOND = 1402.4203 ANGLE = 3676.4101 DIHED = 5408.4394 1-4 NB = 1817.2315 1-4 EEL = 24411.6488 VDWAALS = 51868.5288 EELEC = -484800.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 372974.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318004.7583 EKtot = 78199.1367 EPtot = -396203.8950 BOND = 1431.7259 ANGLE = 3697.1729 DIHED = 5420.1290 1-4 NB = 1805.5726 1-4 EEL = 24370.9549 VDWAALS = 52333.7681 EELEC = -485263.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 372975.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318004.5379 EKtot = 78269.0471 EPtot = -396273.5849 BOND = 1436.4588 ANGLE = 3723.6929 DIHED = 5395.7934 1-4 NB = 1768.1374 1-4 EEL = 24425.9260 VDWAALS = 52807.9950 EELEC = -485831.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 372976.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318003.7648 EKtot = 77794.9338 EPtot = -395798.6986 BOND = 1435.0617 ANGLE = 3609.8231 DIHED = 5417.2365 1-4 NB = 1794.5274 1-4 EEL = 24360.1431 VDWAALS = 52424.2949 EELEC = -484839.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 372977.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318005.7087 EKtot = 78285.6737 EPtot = -396291.3823 BOND = 1342.9245 ANGLE = 3703.1798 DIHED = 5427.2593 1-4 NB = 1804.0701 1-4 EEL = 24418.4709 VDWAALS = 52400.1682 EELEC = -485387.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 372978.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318003.3698 EKtot = 78216.7215 EPtot = -396220.0913 BOND = 1381.0831 ANGLE = 3764.0048 DIHED = 5402.2943 1-4 NB = 1794.7087 1-4 EEL = 24403.5349 VDWAALS = 52418.8615 EELEC = -485384.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 372979.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -318004.8332 EKtot = 78653.9755 EPtot = -396658.8087 BOND = 1409.5580 ANGLE = 3680.6317 DIHED = 5394.5390 1-4 NB = 1786.6981 1-4 EEL = 24373.1512 VDWAALS = 52193.3004 EELEC = -485496.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 372980.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318004.6398 EKtot = 78040.0357 EPtot = -396044.6755 BOND = 1381.3349 ANGLE = 3688.6793 DIHED = 5406.3764 1-4 NB = 1800.4513 1-4 EEL = 24393.5346 VDWAALS = 52466.7477 EELEC = -485181.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 372981.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318003.6971 EKtot = 78001.0953 EPtot = -396004.7923 BOND = 1411.4662 ANGLE = 3711.7820 DIHED = 5395.9352 1-4 NB = 1775.0464 1-4 EEL = 24416.6755 VDWAALS = 52864.4613 EELEC = -485580.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 372982.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318004.0939 EKtot = 78159.8335 EPtot = -396163.9273 BOND = 1343.5550 ANGLE = 3724.7348 DIHED = 5409.7962 1-4 NB = 1814.4908 1-4 EEL = 24371.8716 VDWAALS = 52248.3372 EELEC = -485076.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 372983.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318002.8701 EKtot = 78023.7471 EPtot = -396026.6173 BOND = 1421.7637 ANGLE = 3719.5686 DIHED = 5369.4271 1-4 NB = 1776.7585 1-4 EEL = 24415.4710 VDWAALS = 52941.0596 EELEC = -485670.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 372984.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318005.6395 EKtot = 78206.7770 EPtot = -396212.4165 BOND = 1378.8291 ANGLE = 3664.9301 DIHED = 5342.0464 1-4 NB = 1778.3464 1-4 EEL = 24363.7229 VDWAALS = 51953.2585 EELEC = -484693.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 372985.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318005.5434 EKtot = 78504.4380 EPtot = -396509.9814 BOND = 1341.9959 ANGLE = 3701.7115 DIHED = 5363.1225 1-4 NB = 1807.4602 1-4 EEL = 24426.6031 VDWAALS = 53063.4649 EELEC = -486214.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 372986.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318004.8480 EKtot = 78331.5245 EPtot = -396336.3725 BOND = 1376.8260 ANGLE = 3714.2277 DIHED = 5403.4351 1-4 NB = 1785.5031 1-4 EEL = 24313.8080 VDWAALS = 53051.4645 EELEC = -485981.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 372987.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318004.4327 EKtot = 77877.1974 EPtot = -395881.6302 BOND = 1343.1905 ANGLE = 3718.4161 DIHED = 5414.0300 1-4 NB = 1797.6028 1-4 EEL = 24373.8001 VDWAALS = 52606.3833 EELEC = -485135.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 372988.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318004.2910 EKtot = 78073.6873 EPtot = -396077.9783 BOND = 1360.4571 ANGLE = 3670.0166 DIHED = 5375.5591 1-4 NB = 1808.2883 1-4 EEL = 24453.3784 VDWAALS = 52323.8284 EELEC = -485069.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 372989.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318002.8625 EKtot = 78202.1048 EPtot = -396204.9673 BOND = 1446.7338 ANGLE = 3794.4524 DIHED = 5395.2270 1-4 NB = 1786.9133 1-4 EEL = 24348.8330 VDWAALS = 52853.6615 EELEC = -485830.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 372990.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318004.4671 EKtot = 78110.1611 EPtot = -396114.6282 BOND = 1385.2968 ANGLE = 3756.3865 DIHED = 5391.9220 1-4 NB = 1787.1417 1-4 EEL = 24340.2406 VDWAALS = 52463.8629 EELEC = -485239.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 372991.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318003.7406 EKtot = 77818.0052 EPtot = -395821.7458 BOND = 1430.8082 ANGLE = 3700.4314 DIHED = 5378.3343 1-4 NB = 1782.5513 1-4 EEL = 24376.3568 VDWAALS = 52488.5301 EELEC = -484978.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 372992.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318004.4374 EKtot = 78352.1558 EPtot = -396356.5932 BOND = 1382.5576 ANGLE = 3722.5091 DIHED = 5405.0941 1-4 NB = 1805.9905 1-4 EEL = 24324.0219 VDWAALS = 52333.7120 EELEC = -485330.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 372993.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318004.2579 EKtot = 78266.8453 EPtot = -396271.1032 BOND = 1428.9408 ANGLE = 3664.5238 DIHED = 5414.9336 1-4 NB = 1767.0528 1-4 EEL = 24347.2056 VDWAALS = 52266.3019 EELEC = -485160.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 372994.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318004.1957 EKtot = 78319.8332 EPtot = -396324.0289 BOND = 1424.2003 ANGLE = 3707.3893 DIHED = 5401.0924 1-4 NB = 1763.9570 1-4 EEL = 24442.5982 VDWAALS = 52061.2494 EELEC = -485124.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 372995.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318004.4083 EKtot = 78054.1745 EPtot = -396058.5828 BOND = 1434.4612 ANGLE = 3773.6151 DIHED = 5392.1322 1-4 NB = 1794.8160 1-4 EEL = 24401.4315 VDWAALS = 52241.9487 EELEC = -485096.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 372996.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318003.9686 EKtot = 78312.6008 EPtot = -396316.5695 BOND = 1389.6232 ANGLE = 3795.9014 DIHED = 5406.9445 1-4 NB = 1809.6906 1-4 EEL = 24419.6855 VDWAALS = 52403.9616 EELEC = -485542.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 372997.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318003.1054 EKtot = 78295.8750 EPtot = -396298.9804 BOND = 1432.3165 ANGLE = 3747.4210 DIHED = 5430.0806 1-4 NB = 1785.0378 1-4 EEL = 24425.7422 VDWAALS = 52387.1492 EELEC = -485506.7278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 372998.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318005.3284 EKtot = 78425.5339 EPtot = -396430.8623 BOND = 1422.2058 ANGLE = 3665.0054 DIHED = 5439.2690 1-4 NB = 1819.4497 1-4 EEL = 24368.1952 VDWAALS = 52671.0416 EELEC = -485816.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 372999.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318004.7287 EKtot = 78030.2892 EPtot = -396035.0179 BOND = 1362.7642 ANGLE = 3712.7538 DIHED = 5386.8828 1-4 NB = 1843.2403 1-4 EEL = 24434.3616 VDWAALS = 52362.4489 EELEC = -485137.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5331E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 373000.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318002.5150 EKtot = 78150.5171 EPtot = -396153.0321 BOND = 1406.3281 ANGLE = 3706.8037 DIHED = 5374.3369 1-4 NB = 1804.5524 1-4 EEL = 24376.9629 VDWAALS = 52274.9424 EELEC = -485096.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 373001.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318005.2877 EKtot = 78435.4963 EPtot = -396440.7840 BOND = 1391.0992 ANGLE = 3803.9379 DIHED = 5355.5129 1-4 NB = 1816.9534 1-4 EEL = 24336.4853 VDWAALS = 52452.0540 EELEC = -485596.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 373002.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318002.9008 EKtot = 77983.7713 EPtot = -395986.6721 BOND = 1447.4369 ANGLE = 3656.3337 DIHED = 5395.0360 1-4 NB = 1803.7493 1-4 EEL = 24417.4218 VDWAALS = 52719.0857 EELEC = -485425.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 373003.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318005.8392 EKtot = 78500.9085 EPtot = -396506.7477 BOND = 1418.7872 ANGLE = 3689.4976 DIHED = 5398.4348 1-4 NB = 1791.7492 1-4 EEL = 24290.6099 VDWAALS = 52339.3327 EELEC = -485435.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 373004.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318003.8721 EKtot = 78416.2044 EPtot = -396420.0765 BOND = 1370.6901 ANGLE = 3728.9392 DIHED = 5420.5604 1-4 NB = 1763.8893 1-4 EEL = 24354.7261 VDWAALS = 52209.6783 EELEC = -485268.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 373005.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318003.9231 EKtot = 78264.8875 EPtot = -396268.8107 BOND = 1439.9491 ANGLE = 3681.2870 DIHED = 5399.4153 1-4 NB = 1759.9126 1-4 EEL = 24288.6499 VDWAALS = 52722.8297 EELEC = -485560.8544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 373006.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318003.1220 EKtot = 78108.9583 EPtot = -396112.0803 BOND = 1361.5355 ANGLE = 3699.7704 DIHED = 5353.2566 1-4 NB = 1807.7309 1-4 EEL = 24393.1614 VDWAALS = 52050.0986 EELEC = -484777.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 373007.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318004.8621 EKtot = 78008.2981 EPtot = -396013.1602 BOND = 1389.2746 ANGLE = 3652.7731 DIHED = 5404.6903 1-4 NB = 1801.7937 1-4 EEL = 24397.0568 VDWAALS = 52586.6923 EELEC = -485245.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 373008.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318002.9909 EKtot = 78130.0488 EPtot = -396133.0397 BOND = 1444.4392 ANGLE = 3746.6925 DIHED = 5394.3416 1-4 NB = 1748.9390 1-4 EEL = 24295.5427 VDWAALS = 52679.1762 EELEC = -485442.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 373009.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318002.3528 EKtot = 78265.0944 EPtot = -396267.4473 BOND = 1405.8101 ANGLE = 3722.1690 DIHED = 5407.7001 1-4 NB = 1816.3703 1-4 EEL = 24351.2964 VDWAALS = 52283.9232 EELEC = -485254.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 373010.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318003.4358 EKtot = 78385.6781 EPtot = -396389.1140 BOND = 1368.3536 ANGLE = 3706.1202 DIHED = 5390.4059 1-4 NB = 1802.3643 1-4 EEL = 24382.3427 VDWAALS = 52089.3834 EELEC = -485128.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 373011.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318003.0094 EKtot = 77861.7313 EPtot = -395864.7407 BOND = 1394.8968 ANGLE = 3716.3477 DIHED = 5419.7687 1-4 NB = 1789.7562 1-4 EEL = 24358.6941 VDWAALS = 52762.6953 EELEC = -485306.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 373012.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318003.4213 EKtot = 78437.7557 EPtot = -396441.1770 BOND = 1379.2634 ANGLE = 3703.2531 DIHED = 5411.5829 1-4 NB = 1784.9066 1-4 EEL = 24342.6606 VDWAALS = 52254.9854 EELEC = -485317.8289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 373013.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318002.9752 EKtot = 78125.3967 EPtot = -396128.3719 BOND = 1385.1388 ANGLE = 3630.1076 DIHED = 5396.4031 1-4 NB = 1780.2695 1-4 EEL = 24358.9552 VDWAALS = 52144.6394 EELEC = -484823.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 373014.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318003.7899 EKtot = 77983.9136 EPtot = -395987.7034 BOND = 1397.4389 ANGLE = 3638.0788 DIHED = 5377.3675 1-4 NB = 1777.3973 1-4 EEL = 24364.0139 VDWAALS = 52492.5618 EELEC = -485034.5617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 373015.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318003.9446 EKtot = 78293.5190 EPtot = -396297.4635 BOND = 1418.8356 ANGLE = 3714.4626 DIHED = 5396.8684 1-4 NB = 1769.4981 1-4 EEL = 24277.1312 VDWAALS = 52495.8357 EELEC = -485370.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5359E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 373016.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318003.5865 EKtot = 78091.4099 EPtot = -396094.9963 BOND = 1394.0463 ANGLE = 3684.9163 DIHED = 5408.2872 1-4 NB = 1797.3874 1-4 EEL = 24403.3109 VDWAALS = 52410.0508 EELEC = -485192.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 373017.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.1021 EKtot = 78171.7139 EPtot = -396176.8160 BOND = 1408.1935 ANGLE = 3696.9716 DIHED = 5366.0397 1-4 NB = 1811.0659 1-4 EEL = 24364.1293 VDWAALS = 52886.4776 EELEC = -485709.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 373018.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318002.9707 EKtot = 77860.6699 EPtot = -395863.6405 BOND = 1452.0933 ANGLE = 3715.0821 DIHED = 5379.6680 1-4 NB = 1770.2838 1-4 EEL = 24368.9318 VDWAALS = 52289.4176 EELEC = -484839.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 373019.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318004.6112 EKtot = 78219.4823 EPtot = -396224.0935 BOND = 1400.4983 ANGLE = 3681.9355 DIHED = 5417.0830 1-4 NB = 1816.8788 1-4 EEL = 24442.4396 VDWAALS = 52446.6647 EELEC = -485429.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 373020.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318004.6874 EKtot = 78065.4612 EPtot = -396070.1486 BOND = 1424.8950 ANGLE = 3700.9962 DIHED = 5367.0315 1-4 NB = 1782.6624 1-4 EEL = 24364.0866 VDWAALS = 52192.0105 EELEC = -484901.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 373021.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318004.4962 EKtot = 78378.3135 EPtot = -396382.8097 BOND = 1437.0314 ANGLE = 3666.8725 DIHED = 5407.4760 1-4 NB = 1773.3199 1-4 EEL = 24376.7416 VDWAALS = 52792.3315 EELEC = -485836.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 373022.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318002.4362 EKtot = 77880.0240 EPtot = -395882.4602 BOND = 1445.8355 ANGLE = 3752.6811 DIHED = 5409.6729 1-4 NB = 1792.4260 1-4 EEL = 24342.8042 VDWAALS = 52593.2279 EELEC = -485219.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 373023.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318003.6775 EKtot = 78346.0261 EPtot = -396349.7037 BOND = 1424.2481 ANGLE = 3687.0621 DIHED = 5404.7208 1-4 NB = 1805.1754 1-4 EEL = 24445.5357 VDWAALS = 53059.5848 EELEC = -486176.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 373024.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.5508 EKtot = 78203.3418 EPtot = -396206.8925 BOND = 1416.6179 ANGLE = 3776.2512 DIHED = 5405.2272 1-4 NB = 1778.4358 1-4 EEL = 24354.9611 VDWAALS = 51999.0378 EELEC = -484937.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 373025.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318005.3011 EKtot = 77890.7438 EPtot = -395896.0448 BOND = 1408.7822 ANGLE = 3717.4564 DIHED = 5429.8273 1-4 NB = 1764.6378 1-4 EEL = 24295.5836 VDWAALS = 52154.2206 EELEC = -484666.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 373026.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318005.0314 EKtot = 78451.7220 EPtot = -396456.7534 BOND = 1410.5525 ANGLE = 3679.6319 DIHED = 5381.0602 1-4 NB = 1769.9906 1-4 EEL = 24363.5570 VDWAALS = 52573.4384 EELEC = -485634.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 373027.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318004.1877 EKtot = 78011.5012 EPtot = -396015.6889 BOND = 1395.1553 ANGLE = 3784.0372 DIHED = 5388.8604 1-4 NB = 1789.5745 1-4 EEL = 24420.0265 VDWAALS = 52379.3239 EELEC = -485172.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 373028.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318003.0132 EKtot = 78057.5427 EPtot = -396060.5558 BOND = 1444.8010 ANGLE = 3719.3401 DIHED = 5395.8747 1-4 NB = 1768.7552 1-4 EEL = 24379.7059 VDWAALS = 52853.9597 EELEC = -485622.9925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 373029.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318003.7039 EKtot = 78179.2374 EPtot = -396182.9413 BOND = 1367.0623 ANGLE = 3762.0742 DIHED = 5411.9547 1-4 NB = 1773.2253 1-4 EEL = 24367.5733 VDWAALS = 52163.0424 EELEC = -485027.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 373030.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318005.8834 EKtot = 78071.6231 EPtot = -396077.5064 BOND = 1363.7361 ANGLE = 3665.1624 DIHED = 5398.8550 1-4 NB = 1819.2200 1-4 EEL = 24385.2406 VDWAALS = 52442.1465 EELEC = -485151.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 373031.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318004.9982 EKtot = 78208.0940 EPtot = -396213.0922 BOND = 1389.2159 ANGLE = 3697.5854 DIHED = 5397.9919 1-4 NB = 1780.4395 1-4 EEL = 24400.0474 VDWAALS = 52353.3403 EELEC = -485231.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 373032.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318005.4557 EKtot = 78268.5860 EPtot = -396274.0417 BOND = 1365.6140 ANGLE = 3715.2983 DIHED = 5442.4076 1-4 NB = 1797.8761 1-4 EEL = 24474.2461 VDWAALS = 52297.4813 EELEC = -485366.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 373033.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318002.8794 EKtot = 78191.0685 EPtot = -396193.9479 BOND = 1371.7350 ANGLE = 3749.0167 DIHED = 5392.8777 1-4 NB = 1770.9556 1-4 EEL = 24321.1185 VDWAALS = 52144.0388 EELEC = -484943.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 373034.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318005.7074 EKtot = 78098.5023 EPtot = -396104.2097 BOND = 1382.6330 ANGLE = 3789.9532 DIHED = 5396.4933 1-4 NB = 1767.2451 1-4 EEL = 24387.5876 VDWAALS = 52633.2899 EELEC = -485461.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 373035.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318005.4053 EKtot = 78106.6408 EPtot = -396112.0462 BOND = 1360.6802 ANGLE = 3674.2513 DIHED = 5398.6206 1-4 NB = 1820.9052 1-4 EEL = 24452.4272 VDWAALS = 52465.0837 EELEC = -485284.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 373036.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.4812 EKtot = 78306.5133 EPtot = -396310.9945 BOND = 1434.4482 ANGLE = 3644.0824 DIHED = 5438.3753 1-4 NB = 1806.6471 1-4 EEL = 24406.4257 VDWAALS = 52374.6328 EELEC = -485415.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 373037.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318003.4850 EKtot = 78315.3837 EPtot = -396318.8687 BOND = 1339.2037 ANGLE = 3742.8758 DIHED = 5372.5638 1-4 NB = 1809.5238 1-4 EEL = 24370.8651 VDWAALS = 52195.7583 EELEC = -485149.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 373038.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318003.2424 EKtot = 77941.3595 EPtot = -395944.6019 BOND = 1383.2696 ANGLE = 3705.8146 DIHED = 5385.0575 1-4 NB = 1780.4159 1-4 EEL = 24396.7318 VDWAALS = 52290.7220 EELEC = -484886.6132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 373039.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318004.4740 EKtot = 78053.3237 EPtot = -396057.7978 BOND = 1435.6980 ANGLE = 3678.9802 DIHED = 5411.1118 1-4 NB = 1796.3422 1-4 EEL = 24377.9157 VDWAALS = 52250.4796 EELEC = -485008.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 373040.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318003.8903 EKtot = 78013.2051 EPtot = -396017.0954 BOND = 1377.7607 ANGLE = 3719.0995 DIHED = 5358.4067 1-4 NB = 1795.4445 1-4 EEL = 24467.7137 VDWAALS = 52278.1980 EELEC = -485013.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 373041.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318005.9391 EKtot = 78302.4333 EPtot = -396308.3725 BOND = 1383.2284 ANGLE = 3677.1364 DIHED = 5374.2793 1-4 NB = 1765.2819 1-4 EEL = 24390.6930 VDWAALS = 52487.0891 EELEC = -485386.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 373042.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318005.2984 EKtot = 78137.0127 EPtot = -396142.3110 BOND = 1431.5785 ANGLE = 3667.2966 DIHED = 5443.2618 1-4 NB = 1782.2804 1-4 EEL = 24354.1499 VDWAALS = 52865.8631 EELEC = -485686.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 373043.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318002.5796 EKtot = 78278.5984 EPtot = -396281.1780 BOND = 1379.5595 ANGLE = 3717.7824 DIHED = 5391.6875 1-4 NB = 1815.3358 1-4 EEL = 24413.9993 VDWAALS = 52707.7604 EELEC = -485707.3028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 373044.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318003.4616 EKtot = 77916.4992 EPtot = -395919.9608 BOND = 1388.2045 ANGLE = 3697.8431 DIHED = 5430.1681 1-4 NB = 1813.9008 1-4 EEL = 24405.1630 VDWAALS = 52516.8128 EELEC = -485172.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 373045.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318003.3865 EKtot = 77734.1396 EPtot = -395737.5261 BOND = 1426.0913 ANGLE = 3668.9173 DIHED = 5418.8545 1-4 NB = 1806.3730 1-4 EEL = 24381.7837 VDWAALS = 52248.0311 EELEC = -484687.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 373046.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318004.9168 EKtot = 78271.4676 EPtot = -396276.3844 BOND = 1415.0427 ANGLE = 3715.3095 DIHED = 5400.8616 1-4 NB = 1795.8751 1-4 EEL = 24458.2986 VDWAALS = 51837.7955 EELEC = -484899.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 373047.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318003.2173 EKtot = 78040.9759 EPtot = -396044.1932 BOND = 1405.2926 ANGLE = 3791.6563 DIHED = 5405.9266 1-4 NB = 1772.8288 1-4 EEL = 24384.3028 VDWAALS = 52191.6657 EELEC = -484995.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 373048.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318003.3615 EKtot = 78251.1871 EPtot = -396254.5486 BOND = 1341.6980 ANGLE = 3765.5629 DIHED = 5395.5486 1-4 NB = 1784.5615 1-4 EEL = 24410.4769 VDWAALS = 52030.8030 EELEC = -484983.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 373049.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318004.6774 EKtot = 78360.2537 EPtot = -396364.9311 BOND = 1392.9485 ANGLE = 3711.6048 DIHED = 5371.7891 1-4 NB = 1799.6144 1-4 EEL = 24379.5275 VDWAALS = 52350.1828 EELEC = -485370.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9847E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 373050.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318003.8767 EKtot = 77983.2789 EPtot = -395987.1556 BOND = 1342.4301 ANGLE = 3742.5439 DIHED = 5392.0069 1-4 NB = 1787.6890 1-4 EEL = 24376.0634 VDWAALS = 52273.3913 EELEC = -484901.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 373051.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318005.2357 EKtot = 78090.3115 EPtot = -396095.5471 BOND = 1390.6239 ANGLE = 3669.8508 DIHED = 5394.0959 1-4 NB = 1804.2427 1-4 EEL = 24432.4812 VDWAALS = 52859.6380 EELEC = -485646.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 373052.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.5659 EKtot = 78200.1411 EPtot = -396204.7070 BOND = 1360.9170 ANGLE = 3669.4068 DIHED = 5406.3852 1-4 NB = 1810.5271 1-4 EEL = 24437.5866 VDWAALS = 52762.6945 EELEC = -485652.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 373053.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318002.6467 EKtot = 77941.2171 EPtot = -395943.8637 BOND = 1424.9926 ANGLE = 3671.1591 DIHED = 5428.1935 1-4 NB = 1798.3831 1-4 EEL = 24415.3861 VDWAALS = 52554.9219 EELEC = -485236.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 373054.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318004.3984 EKtot = 78140.8989 EPtot = -396145.2973 BOND = 1375.6797 ANGLE = 3675.9715 DIHED = 5358.3369 1-4 NB = 1804.0861 1-4 EEL = 24377.7980 VDWAALS = 51989.0460 EELEC = -484726.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 373055.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318004.5285 EKtot = 78228.4388 EPtot = -396232.9673 BOND = 1385.2785 ANGLE = 3703.5927 DIHED = 5391.0072 1-4 NB = 1794.6155 1-4 EEL = 24358.3674 VDWAALS = 51826.5237 EELEC = -484692.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 373056.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318004.8324 EKtot = 78205.2474 EPtot = -396210.0797 BOND = 1369.6524 ANGLE = 3648.0480 DIHED = 5395.5183 1-4 NB = 1792.3336 1-4 EEL = 24450.5016 VDWAALS = 52531.7639 EELEC = -485397.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 373057.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -318002.4781 EKtot = 77685.8215 EPtot = -395688.2996 BOND = 1406.2541 ANGLE = 3727.7304 DIHED = 5396.4783 1-4 NB = 1807.5993 1-4 EEL = 24385.7989 VDWAALS = 52284.4174 EELEC = -484696.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 373058.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318004.1125 EKtot = 78210.5575 EPtot = -396214.6700 BOND = 1401.4123 ANGLE = 3724.4820 DIHED = 5412.9600 1-4 NB = 1822.9755 1-4 EEL = 24368.7110 VDWAALS = 52749.6949 EELEC = -485694.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 373059.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318005.6648 EKtot = 78358.4664 EPtot = -396364.1312 BOND = 1392.1573 ANGLE = 3754.9601 DIHED = 5402.1841 1-4 NB = 1790.1549 1-4 EEL = 24378.7330 VDWAALS = 52623.4139 EELEC = -485705.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 373060.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.3751 EKtot = 78200.8295 EPtot = -396205.2046 BOND = 1381.0284 ANGLE = 3639.1114 DIHED = 5389.3115 1-4 NB = 1803.1168 1-4 EEL = 24404.5534 VDWAALS = 52232.7377 EELEC = -485055.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 373061.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318002.9047 EKtot = 78116.8325 EPtot = -396119.7372 BOND = 1460.2641 ANGLE = 3695.5314 DIHED = 5380.2128 1-4 NB = 1800.0007 1-4 EEL = 24361.1178 VDWAALS = 52493.3499 EELEC = -485310.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 373062.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318003.6939 EKtot = 77998.4740 EPtot = -396002.1679 BOND = 1404.7146 ANGLE = 3728.3390 DIHED = 5417.2844 1-4 NB = 1776.8826 1-4 EEL = 24370.1453 VDWAALS = 52391.5069 EELEC = -485091.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 373063.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318004.8562 EKtot = 77876.9455 EPtot = -395881.8016 BOND = 1318.5435 ANGLE = 3712.5461 DIHED = 5385.2736 1-4 NB = 1817.4425 1-4 EEL = 24391.7561 VDWAALS = 53054.3473 EELEC = -485561.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 373064.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318002.1617 EKtot = 78053.4085 EPtot = -396055.5702 BOND = 1422.7876 ANGLE = 3785.9814 DIHED = 5381.1327 1-4 NB = 1781.8801 1-4 EEL = 24423.2508 VDWAALS = 52535.7161 EELEC = -485386.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 373065.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318004.2099 EKtot = 78304.3847 EPtot = -396308.5946 BOND = 1452.0510 ANGLE = 3701.6655 DIHED = 5468.7479 1-4 NB = 1771.0694 1-4 EEL = 24380.8482 VDWAALS = 52563.3069 EELEC = -485646.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 373066.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318004.2445 EKtot = 78392.5939 EPtot = -396396.8384 BOND = 1361.6131 ANGLE = 3737.7356 DIHED = 5405.6905 1-4 NB = 1803.3532 1-4 EEL = 24379.1072 VDWAALS = 52387.2244 EELEC = -485471.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 373067.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318005.4222 EKtot = 78295.7648 EPtot = -396301.1870 BOND = 1385.8592 ANGLE = 3711.6945 DIHED = 5416.4794 1-4 NB = 1815.5244 1-4 EEL = 24459.8518 VDWAALS = 52180.3105 EELEC = -485270.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 373068.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318003.1027 EKtot = 78237.2605 EPtot = -396240.3632 BOND = 1432.6742 ANGLE = 3798.0549 DIHED = 5387.4290 1-4 NB = 1757.3656 1-4 EEL = 24382.2209 VDWAALS = 52319.6197 EELEC = -485317.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 373069.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318003.8364 EKtot = 78372.6109 EPtot = -396376.4473 BOND = 1412.6991 ANGLE = 3685.5254 DIHED = 5435.9094 1-4 NB = 1758.5558 1-4 EEL = 24376.5837 VDWAALS = 52712.8041 EELEC = -485758.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 373070.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318002.4269 EKtot = 77811.1317 EPtot = -395813.5586 BOND = 1433.0357 ANGLE = 3739.8231 DIHED = 5403.1997 1-4 NB = 1794.8408 1-4 EEL = 24391.7799 VDWAALS = 52073.6709 EELEC = -484649.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 373071.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318003.7137 EKtot = 77911.9102 EPtot = -395915.6240 BOND = 1372.3972 ANGLE = 3711.6207 DIHED = 5376.3008 1-4 NB = 1794.4515 1-4 EEL = 24407.6523 VDWAALS = 52906.4683 EELEC = -485484.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 373072.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318002.9133 EKtot = 78056.8151 EPtot = -396059.7284 BOND = 1404.6502 ANGLE = 3752.4505 DIHED = 5392.3839 1-4 NB = 1792.7824 1-4 EEL = 24447.6341 VDWAALS = 51654.3182 EELEC = -484503.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 373073.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318004.9654 EKtot = 78087.8768 EPtot = -396092.8422 BOND = 1384.4556 ANGLE = 3616.3103 DIHED = 5428.1460 1-4 NB = 1807.8397 1-4 EEL = 24414.8042 VDWAALS = 52817.5031 EELEC = -485561.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 373074.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318005.5282 EKtot = 78450.5106 EPtot = -396456.0388 BOND = 1415.4290 ANGLE = 3693.3742 DIHED = 5423.9738 1-4 NB = 1790.1634 1-4 EEL = 24301.2890 VDWAALS = 52397.2495 EELEC = -485477.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 373075.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318004.1133 EKtot = 77978.9830 EPtot = -395983.0963 BOND = 1375.2000 ANGLE = 3675.1954 DIHED = 5374.1627 1-4 NB = 1810.9749 1-4 EEL = 24423.5087 VDWAALS = 52187.0100 EELEC = -484829.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 373076.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318002.9041 EKtot = 78037.0965 EPtot = -396040.0006 BOND = 1364.6552 ANGLE = 3725.2180 DIHED = 5381.0644 1-4 NB = 1817.8262 1-4 EEL = 24492.0491 VDWAALS = 53446.4903 EELEC = -486267.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 373077.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318003.9138 EKtot = 78290.7577 EPtot = -396294.6715 BOND = 1401.5498 ANGLE = 3746.0439 DIHED = 5356.2711 1-4 NB = 1779.5015 1-4 EEL = 24399.1328 VDWAALS = 52318.2643 EELEC = -485295.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 373078.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318004.3311 EKtot = 77908.0615 EPtot = -395912.3926 BOND = 1386.8296 ANGLE = 3727.4403 DIHED = 5408.6985 1-4 NB = 1777.0254 1-4 EEL = 24308.6876 VDWAALS = 51792.9315 EELEC = -484314.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 373079.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318005.7036 EKtot = 78124.9661 EPtot = -396130.6698 BOND = 1403.9987 ANGLE = 3714.0163 DIHED = 5425.9879 1-4 NB = 1772.4956 1-4 EEL = 24323.0236 VDWAALS = 52321.4952 EELEC = -485091.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 373080.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318005.0324 EKtot = 78316.1034 EPtot = -396321.1359 BOND = 1393.0396 ANGLE = 3719.4765 DIHED = 5372.2767 1-4 NB = 1781.8842 1-4 EEL = 24385.5984 VDWAALS = 51969.6558 EELEC = -484943.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 373081.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318003.3672 EKtot = 77942.0566 EPtot = -395945.4237 BOND = 1376.5883 ANGLE = 3709.4200 DIHED = 5368.1160 1-4 NB = 1821.7953 1-4 EEL = 24407.3568 VDWAALS = 52407.3255 EELEC = -485036.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 373082.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318005.3654 EKtot = 78090.1821 EPtot = -396095.5475 BOND = 1361.4216 ANGLE = 3688.4437 DIHED = 5349.3842 1-4 NB = 1791.3363 1-4 EEL = 24414.5519 VDWAALS = 51885.5992 EELEC = -484586.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 373083.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318004.4631 EKtot = 78310.5702 EPtot = -396315.0332 BOND = 1391.2575 ANGLE = 3692.7363 DIHED = 5404.7948 1-4 NB = 1784.7275 1-4 EEL = 24388.5212 VDWAALS = 52160.9024 EELEC = -485137.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 373084.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318004.1940 EKtot = 77984.5104 EPtot = -395988.7044 BOND = 1430.9706 ANGLE = 3630.8086 DIHED = 5408.1637 1-4 NB = 1795.8126 1-4 EEL = 24376.7336 VDWAALS = 52104.2497 EELEC = -484735.4433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 373085.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318004.1331 EKtot = 77975.7892 EPtot = -395979.9222 BOND = 1350.2839 ANGLE = 3694.1576 DIHED = 5344.2004 1-4 NB = 1793.4264 1-4 EEL = 24380.6849 VDWAALS = 52153.5506 EELEC = -484696.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 373086.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318007.4084 EKtot = 78451.3290 EPtot = -396458.7374 BOND = 1336.8192 ANGLE = 3620.8943 DIHED = 5435.8151 1-4 NB = 1801.8994 1-4 EEL = 24386.6468 VDWAALS = 52116.8588 EELEC = -485157.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 373087.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318005.2573 EKtot = 78265.7176 EPtot = -396270.9749 BOND = 1444.8605 ANGLE = 3704.6164 DIHED = 5406.2904 1-4 NB = 1774.0556 1-4 EEL = 24414.3153 VDWAALS = 52382.7046 EELEC = -485397.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 373088.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318002.7234 EKtot = 77880.0843 EPtot = -395882.8077 BOND = 1418.8128 ANGLE = 3794.3865 DIHED = 5399.3306 1-4 NB = 1776.8903 1-4 EEL = 24321.4206 VDWAALS = 52429.2330 EELEC = -485022.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 373089.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318004.0893 EKtot = 78416.4721 EPtot = -396420.5614 BOND = 1348.6626 ANGLE = 3731.5577 DIHED = 5432.6548 1-4 NB = 1766.7504 1-4 EEL = 24395.7968 VDWAALS = 52521.1878 EELEC = -485617.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 373090.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318003.9564 EKtot = 78023.3234 EPtot = -396027.2798 BOND = 1434.6807 ANGLE = 3715.8258 DIHED = 5408.0874 1-4 NB = 1791.3116 1-4 EEL = 24399.5754 VDWAALS = 52289.7861 EELEC = -485066.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 373091.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318003.3941 EKtot = 78026.6933 EPtot = -396030.0873 BOND = 1395.6856 ANGLE = 3657.0490 DIHED = 5387.1839 1-4 NB = 1812.8656 1-4 EEL = 24408.8399 VDWAALS = 52372.1733 EELEC = -485063.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 373092.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318003.0219 EKtot = 78006.6365 EPtot = -396009.6585 BOND = 1422.9459 ANGLE = 3776.4813 DIHED = 5428.3703 1-4 NB = 1770.0821 1-4 EEL = 24281.6989 VDWAALS = 52251.1883 EELEC = -484940.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 373093.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -318004.6740 EKtot = 78566.8654 EPtot = -396571.5393 BOND = 1416.8339 ANGLE = 3695.9126 DIHED = 5362.3667 1-4 NB = 1787.0265 1-4 EEL = 24380.5954 VDWAALS = 52349.3137 EELEC = -485563.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 373094.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318004.8292 EKtot = 78027.6478 EPtot = -396032.4770 BOND = 1402.1850 ANGLE = 3674.6355 DIHED = 5346.6498 1-4 NB = 1791.4438 1-4 EEL = 24379.0583 VDWAALS = 52602.9877 EELEC = -485229.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 373095.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318003.4131 EKtot = 78280.9922 EPtot = -396284.4053 BOND = 1416.0087 ANGLE = 3763.2706 DIHED = 5386.0794 1-4 NB = 1775.0629 1-4 EEL = 24327.2208 VDWAALS = 52963.6413 EELEC = -485915.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 373096.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318005.4897 EKtot = 78100.4512 EPtot = -396105.9409 BOND = 1398.1494 ANGLE = 3652.7801 DIHED = 5388.1319 1-4 NB = 1781.2250 1-4 EEL = 24335.4331 VDWAALS = 52107.6388 EELEC = -484769.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 373097.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318006.0993 EKtot = 78286.0144 EPtot = -396292.1137 BOND = 1381.0271 ANGLE = 3709.6081 DIHED = 5393.5396 1-4 NB = 1812.3227 1-4 EEL = 24389.9232 VDWAALS = 52941.5819 EELEC = -485920.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 373098.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318004.6724 EKtot = 78128.7977 EPtot = -396133.4701 BOND = 1412.1322 ANGLE = 3727.0045 DIHED = 5405.3756 1-4 NB = 1773.2652 1-4 EEL = 24352.9370 VDWAALS = 51723.2272 EELEC = -484527.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 373099.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318005.9048 EKtot = 78213.9310 EPtot = -396219.8358 BOND = 1395.0344 ANGLE = 3707.5971 DIHED = 5406.6974 1-4 NB = 1792.2051 1-4 EEL = 24376.4475 VDWAALS = 51693.3123 EELEC = -484591.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 373100.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318003.2257 EKtot = 78029.8914 EPtot = -396033.1170 BOND = 1410.3514 ANGLE = 3746.9535 DIHED = 5415.6658 1-4 NB = 1784.3513 1-4 EEL = 24386.0553 VDWAALS = 52933.0828 EELEC = -485709.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 373101.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318005.2178 EKtot = 78290.9144 EPtot = -396296.1322 BOND = 1346.6006 ANGLE = 3746.3612 DIHED = 5416.7325 1-4 NB = 1778.9763 1-4 EEL = 24340.8614 VDWAALS = 52632.8673 EELEC = -485558.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 373102.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318003.5841 EKtot = 78416.3027 EPtot = -396419.8868 BOND = 1433.2042 ANGLE = 3765.2988 DIHED = 5435.7145 1-4 NB = 1792.5346 1-4 EEL = 24311.1243 VDWAALS = 51908.1293 EELEC = -485065.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 373103.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.1509 EKtot = 78135.6721 EPtot = -396139.8229 BOND = 1403.8714 ANGLE = 3730.0783 DIHED = 5385.0745 1-4 NB = 1752.3749 1-4 EEL = 24401.6723 VDWAALS = 52679.0725 EELEC = -485491.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 373104.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318005.0260 EKtot = 78153.8277 EPtot = -396158.8537 BOND = 1376.0921 ANGLE = 3767.6275 DIHED = 5393.6229 1-4 NB = 1764.9417 1-4 EEL = 24382.6221 VDWAALS = 52071.0277 EELEC = -484914.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 373105.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318003.6243 EKtot = 78064.6118 EPtot = -396068.2361 BOND = 1421.7952 ANGLE = 3752.1069 DIHED = 5380.7172 1-4 NB = 1823.8626 1-4 EEL = 24371.2416 VDWAALS = 52512.3320 EELEC = -485330.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 373106.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318003.6022 EKtot = 78038.1290 EPtot = -396041.7312 BOND = 1445.7607 ANGLE = 3707.5867 DIHED = 5422.8927 1-4 NB = 1771.0680 1-4 EEL = 24360.1921 VDWAALS = 52557.9192 EELEC = -485307.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 373107.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318004.7445 EKtot = 78146.1739 EPtot = -396150.9185 BOND = 1352.1539 ANGLE = 3645.3995 DIHED = 5410.6350 1-4 NB = 1785.4425 1-4 EEL = 24431.2460 VDWAALS = 52535.6692 EELEC = -485311.4646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 373108.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318002.3989 EKtot = 78320.2597 EPtot = -396322.6586 BOND = 1395.0726 ANGLE = 3753.3298 DIHED = 5375.5583 1-4 NB = 1758.7904 1-4 EEL = 24303.7798 VDWAALS = 53250.6203 EELEC = -486159.8099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 373109.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318004.3901 EKtot = 78287.1770 EPtot = -396291.5671 BOND = 1372.3534 ANGLE = 3720.3264 DIHED = 5390.7246 1-4 NB = 1775.6547 1-4 EEL = 24390.9215 VDWAALS = 52183.6035 EELEC = -485125.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 373110.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318005.3437 EKtot = 78496.7223 EPtot = -396502.0661 BOND = 1417.1687 ANGLE = 3636.4526 DIHED = 5401.1922 1-4 NB = 1821.8944 1-4 EEL = 24323.9307 VDWAALS = 52661.7514 EELEC = -485764.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 373111.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318002.9497 EKtot = 78111.0466 EPtot = -396113.9963 BOND = 1358.5187 ANGLE = 3689.7689 DIHED = 5416.8439 1-4 NB = 1805.5715 1-4 EEL = 24375.3217 VDWAALS = 52199.7711 EELEC = -484959.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 373112.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318004.8310 EKtot = 78246.0641 EPtot = -396250.8951 BOND = 1367.0021 ANGLE = 3691.9744 DIHED = 5392.9032 1-4 NB = 1801.2928 1-4 EEL = 24398.8973 VDWAALS = 52681.9991 EELEC = -485584.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 373113.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318003.4776 EKtot = 77765.3979 EPtot = -395768.8755 BOND = 1391.6055 ANGLE = 3749.2655 DIHED = 5386.0297 1-4 NB = 1798.0878 1-4 EEL = 24346.5361 VDWAALS = 52740.5676 EELEC = -485180.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 373114.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318001.3945 EKtot = 77953.8886 EPtot = -395955.2831 BOND = 1422.1359 ANGLE = 3775.1188 DIHED = 5386.7021 1-4 NB = 1790.8316 1-4 EEL = 24411.1457 VDWAALS = 52147.1951 EELEC = -484888.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 373115.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318003.6045 EKtot = 78157.1238 EPtot = -396160.7283 BOND = 1406.4513 ANGLE = 3616.1844 DIHED = 5413.1869 1-4 NB = 1803.9760 1-4 EEL = 24333.3189 VDWAALS = 52469.6324 EELEC = -485203.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 373116.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318003.2663 EKtot = 77965.2587 EPtot = -395968.5249 BOND = 1369.3890 ANGLE = 3738.9459 DIHED = 5391.8164 1-4 NB = 1789.9413 1-4 EEL = 24336.6064 VDWAALS = 51691.3984 EELEC = -484286.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 373117.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318004.3600 EKtot = 78110.6547 EPtot = -396115.0147 BOND = 1429.3038 ANGLE = 3735.2122 DIHED = 5402.8495 1-4 NB = 1789.0823 1-4 EEL = 24413.1638 VDWAALS = 52445.2669 EELEC = -485329.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 373118.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318003.9861 EKtot = 78218.3587 EPtot = -396222.3448 BOND = 1394.4473 ANGLE = 3700.1157 DIHED = 5402.4806 1-4 NB = 1784.5473 1-4 EEL = 24390.3563 VDWAALS = 52385.3948 EELEC = -485279.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6726E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 373119.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318002.4533 EKtot = 77916.7789 EPtot = -395919.2321 BOND = 1428.1021 ANGLE = 3655.6656 DIHED = 5399.7470 1-4 NB = 1808.6680 1-4 EEL = 24405.7396 VDWAALS = 52735.7646 EELEC = -485352.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 373120.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318004.3250 EKtot = 77960.2739 EPtot = -395964.5989 BOND = 1406.1375 ANGLE = 3639.7173 DIHED = 5387.1831 1-4 NB = 1778.4548 1-4 EEL = 24417.4945 VDWAALS = 51450.9475 EELEC = -484044.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 373121.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318003.7514 EKtot = 77962.4152 EPtot = -395966.1667 BOND = 1423.7982 ANGLE = 3741.2948 DIHED = 5381.9292 1-4 NB = 1775.7995 1-4 EEL = 24321.6560 VDWAALS = 51950.8743 EELEC = -484561.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 373122.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318003.3996 EKtot = 78423.0756 EPtot = -396426.4752 BOND = 1362.5815 ANGLE = 3704.1426 DIHED = 5430.7462 1-4 NB = 1792.4063 1-4 EEL = 24371.7642 VDWAALS = 52643.6853 EELEC = -485731.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 373123.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318005.2807 EKtot = 77980.0021 EPtot = -395985.2829 BOND = 1378.0973 ANGLE = 3651.1888 DIHED = 5416.8443 1-4 NB = 1810.2647 1-4 EEL = 24333.9721 VDWAALS = 52682.1758 EELEC = -485257.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 373124.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318003.8188 EKtot = 78058.9208 EPtot = -396062.7396 BOND = 1361.9416 ANGLE = 3703.1094 DIHED = 5427.8297 1-4 NB = 1793.4033 1-4 EEL = 24313.3946 VDWAALS = 52369.1391 EELEC = -485031.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9517E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 373125.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318004.4777 EKtot = 78195.9956 EPtot = -396200.4733 BOND = 1347.4546 ANGLE = 3648.2750 DIHED = 5416.0192 1-4 NB = 1798.4421 1-4 EEL = 24395.0384 VDWAALS = 52453.5323 EELEC = -485259.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 373126.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318004.7096 EKtot = 78274.2997 EPtot = -396279.0093 BOND = 1453.4263 ANGLE = 3658.9418 DIHED = 5393.8651 1-4 NB = 1789.9627 1-4 EEL = 24352.0927 VDWAALS = 52447.5750 EELEC = -485374.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 373127.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318003.2957 EKtot = 78289.7047 EPtot = -396293.0003 BOND = 1417.1411 ANGLE = 3751.4960 DIHED = 5401.2761 1-4 NB = 1767.4194 1-4 EEL = 24305.0686 VDWAALS = 52245.8959 EELEC = -485181.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 373128.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318005.2986 EKtot = 78387.1530 EPtot = -396392.4517 BOND = 1400.0666 ANGLE = 3705.0832 DIHED = 5409.8597 1-4 NB = 1779.5972 1-4 EEL = 24368.2103 VDWAALS = 52694.0763 EELEC = -485749.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9664E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 373129.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318003.7579 EKtot = 78015.7419 EPtot = -396019.4998 BOND = 1412.9232 ANGLE = 3618.9772 DIHED = 5377.4624 1-4 NB = 1797.0861 1-4 EEL = 24385.4717 VDWAALS = 52489.4066 EELEC = -485100.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 373130.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318002.3199 EKtot = 78158.0612 EPtot = -396160.3811 BOND = 1445.3903 ANGLE = 3705.9612 DIHED = 5429.6182 1-4 NB = 1777.6268 1-4 EEL = 24322.8678 VDWAALS = 52441.5289 EELEC = -485283.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 373131.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318004.1636 EKtot = 78362.4208 EPtot = -396366.5844 BOND = 1417.9149 ANGLE = 3561.7746 DIHED = 5419.5801 1-4 NB = 1799.0158 1-4 EEL = 24395.7795 VDWAALS = 52769.7572 EELEC = -485730.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 373132.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318003.1006 EKtot = 77955.1617 EPtot = -395958.2623 BOND = 1402.8507 ANGLE = 3636.3131 DIHED = 5415.9433 1-4 NB = 1826.1963 1-4 EEL = 24425.2722 VDWAALS = 52429.3667 EELEC = -485094.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 373133.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318004.1972 EKtot = 78074.1754 EPtot = -396078.3726 BOND = 1384.5195 ANGLE = 3675.3347 DIHED = 5397.7715 1-4 NB = 1799.9915 1-4 EEL = 24350.9719 VDWAALS = 52741.7642 EELEC = -485428.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 373134.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318003.3615 EKtot = 77923.5958 EPtot = -395926.9573 BOND = 1354.1240 ANGLE = 3725.1342 DIHED = 5417.5852 1-4 NB = 1831.4935 1-4 EEL = 24381.9085 VDWAALS = 52525.8986 EELEC = -485163.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 373135.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.9802 EKtot = 78200.5869 EPtot = -396205.5671 BOND = 1423.3924 ANGLE = 3754.0484 DIHED = 5391.2449 1-4 NB = 1791.2462 1-4 EEL = 24335.0567 VDWAALS = 52617.6400 EELEC = -485518.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 373136.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318002.5045 EKtot = 77927.8109 EPtot = -395930.3154 BOND = 1402.7610 ANGLE = 3697.1678 DIHED = 5468.5433 1-4 NB = 1774.4964 1-4 EEL = 24396.4041 VDWAALS = 52652.0978 EELEC = -485321.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 373137.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318003.1662 EKtot = 77911.3354 EPtot = -395914.5016 BOND = 1365.4950 ANGLE = 3632.1170 DIHED = 5448.4435 1-4 NB = 1806.5814 1-4 EEL = 24375.3430 VDWAALS = 52205.9008 EELEC = -484748.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 373138.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318003.3108 EKtot = 78165.4686 EPtot = -396168.7795 BOND = 1378.5684 ANGLE = 3675.8663 DIHED = 5457.0199 1-4 NB = 1777.1165 1-4 EEL = 24323.7152 VDWAALS = 52730.7464 EELEC = -485511.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 373139.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318003.4129 EKtot = 78176.2178 EPtot = -396179.6307 BOND = 1377.1946 ANGLE = 3611.0698 DIHED = 5396.5847 1-4 NB = 1787.5947 1-4 EEL = 24423.6000 VDWAALS = 52345.4981 EELEC = -485121.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 373140.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318004.3751 EKtot = 78097.7465 EPtot = -396102.1216 BOND = 1373.7429 ANGLE = 3681.6362 DIHED = 5370.6077 1-4 NB = 1800.4734 1-4 EEL = 24449.6807 VDWAALS = 51861.1961 EELEC = -484639.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 373141.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318004.1081 EKtot = 77872.3738 EPtot = -395876.4819 BOND = 1362.0191 ANGLE = 3688.1026 DIHED = 5408.4002 1-4 NB = 1807.5732 1-4 EEL = 24448.5076 VDWAALS = 51925.8944 EELEC = -484516.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 373142.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318004.8572 EKtot = 78237.8159 EPtot = -396242.6730 BOND = 1383.0805 ANGLE = 3673.5136 DIHED = 5422.4626 1-4 NB = 1781.3658 1-4 EEL = 24359.3980 VDWAALS = 52445.6909 EELEC = -485308.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 373143.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318002.5352 EKtot = 78036.4901 EPtot = -396039.0253 BOND = 1372.5364 ANGLE = 3765.5534 DIHED = 5399.6862 1-4 NB = 1808.9025 1-4 EEL = 24404.0457 VDWAALS = 51861.4985 EELEC = -484651.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 373144.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.0383 EKtot = 78306.8385 EPtot = -396310.8769 BOND = 1408.3605 ANGLE = 3650.0246 DIHED = 5358.9814 1-4 NB = 1784.8544 1-4 EEL = 24406.0118 VDWAALS = 52023.8540 EELEC = -484942.9637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 373145.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318002.6387 EKtot = 78099.9837 EPtot = -396102.6224 BOND = 1444.7798 ANGLE = 3657.6486 DIHED = 5403.0723 1-4 NB = 1782.0077 1-4 EEL = 24409.0470 VDWAALS = 52912.2830 EELEC = -485711.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 373146.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318002.7779 EKtot = 78231.6809 EPtot = -396234.4588 BOND = 1387.3867 ANGLE = 3729.4727 DIHED = 5422.8956 1-4 NB = 1809.8474 1-4 EEL = 24358.3271 VDWAALS = 52382.4831 EELEC = -485324.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 373147.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318002.9197 EKtot = 78128.2096 EPtot = -396131.1293 BOND = 1434.6933 ANGLE = 3676.3701 DIHED = 5362.7850 1-4 NB = 1803.0617 1-4 EEL = 24311.8763 VDWAALS = 52542.8359 EELEC = -485262.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 373148.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318003.1206 EKtot = 78141.1622 EPtot = -396144.2828 BOND = 1403.1422 ANGLE = 3753.9789 DIHED = 5396.8030 1-4 NB = 1806.7841 1-4 EEL = 24440.9454 VDWAALS = 52540.2759 EELEC = -485486.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 373149.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318002.8060 EKtot = 77773.5609 EPtot = -395776.3669 BOND = 1404.8843 ANGLE = 3722.2232 DIHED = 5389.6869 1-4 NB = 1783.9314 1-4 EEL = 24346.5387 VDWAALS = 52367.9291 EELEC = -484791.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 373150.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318005.1795 EKtot = 78178.9241 EPtot = -396184.1036 BOND = 1391.7059 ANGLE = 3661.6240 DIHED = 5393.8167 1-4 NB = 1817.8000 1-4 EEL = 24383.8093 VDWAALS = 52644.6441 EELEC = -485477.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 373151.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318003.4175 EKtot = 78080.2281 EPtot = -396083.6456 BOND = 1425.1664 ANGLE = 3671.7413 DIHED = 5385.3704 1-4 NB = 1792.6506 1-4 EEL = 24335.2331 VDWAALS = 52650.6599 EELEC = -485344.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 373152.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318004.8258 EKtot = 78299.0988 EPtot = -396303.9246 BOND = 1435.8812 ANGLE = 3662.4083 DIHED = 5398.7693 1-4 NB = 1765.5756 1-4 EEL = 24343.9486 VDWAALS = 52607.9235 EELEC = -485518.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 373153.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318005.0450 EKtot = 78282.8115 EPtot = -396287.8565 BOND = 1368.8350 ANGLE = 3717.5354 DIHED = 5440.2925 1-4 NB = 1761.8882 1-4 EEL = 24405.1228 VDWAALS = 52038.1904 EELEC = -485019.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 373154.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318003.4008 EKtot = 78109.6827 EPtot = -396113.0836 BOND = 1380.9102 ANGLE = 3790.9552 DIHED = 5429.1342 1-4 NB = 1787.2511 1-4 EEL = 24324.3061 VDWAALS = 52140.4737 EELEC = -484966.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 373155.000 TEMP(K) = 299.44 PRESS = 0.0 Etot = -318002.0401 EKtot = 77552.2269 EPtot = -395554.2670 BOND = 1389.3549 ANGLE = 3757.3984 DIHED = 5398.3829 1-4 NB = 1805.4010 1-4 EEL = 24376.7065 VDWAALS = 52395.9935 EELEC = -484677.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 373156.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318004.2918 EKtot = 78164.4011 EPtot = -396168.6929 BOND = 1419.1709 ANGLE = 3712.6692 DIHED = 5376.6262 1-4 NB = 1771.0538 1-4 EEL = 24345.5260 VDWAALS = 52144.4583 EELEC = -484938.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 373157.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318004.3468 EKtot = 78114.1863 EPtot = -396118.5331 BOND = 1399.2077 ANGLE = 3611.3338 DIHED = 5387.2706 1-4 NB = 1804.4365 1-4 EEL = 24358.9509 VDWAALS = 52216.3444 EELEC = -484896.0770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 373158.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318004.3160 EKtot = 78278.6449 EPtot = -396282.9609 BOND = 1375.6996 ANGLE = 3679.6847 DIHED = 5381.1886 1-4 NB = 1819.9723 1-4 EEL = 24351.5372 VDWAALS = 52161.0126 EELEC = -485052.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 373159.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318004.1927 EKtot = 78050.9299 EPtot = -396055.1226 BOND = 1359.6277 ANGLE = 3752.4230 DIHED = 5431.5284 1-4 NB = 1780.3451 1-4 EEL = 24297.7884 VDWAALS = 52354.2912 EELEC = -485031.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 373160.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318005.2265 EKtot = 78410.6374 EPtot = -396415.8640 BOND = 1397.5967 ANGLE = 3662.0686 DIHED = 5391.4293 1-4 NB = 1769.4997 1-4 EEL = 24346.5368 VDWAALS = 52399.6396 EELEC = -485382.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 373161.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318003.8707 EKtot = 78135.2681 EPtot = -396139.1388 BOND = 1422.6036 ANGLE = 3617.5591 DIHED = 5402.6332 1-4 NB = 1780.3315 1-4 EEL = 24363.9417 VDWAALS = 52299.2474 EELEC = -485025.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 373162.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318003.3644 EKtot = 77863.0924 EPtot = -395866.4568 BOND = 1390.7220 ANGLE = 3652.8043 DIHED = 5400.2999 1-4 NB = 1784.4397 1-4 EEL = 24339.8238 VDWAALS = 53192.7208 EELEC = -485627.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 373163.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318002.8943 EKtot = 77911.6924 EPtot = -395914.5867 BOND = 1369.7738 ANGLE = 3676.3411 DIHED = 5433.9871 1-4 NB = 1788.8621 1-4 EEL = 24358.2000 VDWAALS = 52342.1131 EELEC = -484883.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 373164.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.7287 EKtot = 78094.9800 EPtot = -396098.7087 BOND = 1361.1490 ANGLE = 3778.2525 DIHED = 5366.9986 1-4 NB = 1763.6052 1-4 EEL = 24344.2795 VDWAALS = 52554.1689 EELEC = -485267.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 373165.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318003.5377 EKtot = 77983.8985 EPtot = -395987.4362 BOND = 1353.2110 ANGLE = 3753.6118 DIHED = 5391.3332 1-4 NB = 1779.3315 1-4 EEL = 24388.4509 VDWAALS = 52548.9293 EELEC = -485202.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 373166.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318005.3212 EKtot = 77998.8133 EPtot = -396004.1345 BOND = 1357.5234 ANGLE = 3670.1397 DIHED = 5385.8171 1-4 NB = 1804.4370 1-4 EEL = 24393.6195 VDWAALS = 51727.6996 EELEC = -484343.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 373167.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318004.4242 EKtot = 78035.1928 EPtot = -396039.6171 BOND = 1345.6471 ANGLE = 3699.3309 DIHED = 5393.0828 1-4 NB = 1753.6694 1-4 EEL = 24404.3341 VDWAALS = 52596.0733 EELEC = -485231.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 373168.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318005.0290 EKtot = 78198.3962 EPtot = -396203.4252 BOND = 1374.5266 ANGLE = 3653.7607 DIHED = 5351.2106 1-4 NB = 1804.9330 1-4 EEL = 24380.7871 VDWAALS = 52490.5446 EELEC = -485259.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 373169.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318004.8231 EKtot = 78219.2808 EPtot = -396224.1039 BOND = 1382.2362 ANGLE = 3667.2721 DIHED = 5408.0101 1-4 NB = 1779.5285 1-4 EEL = 24374.2133 VDWAALS = 52386.0945 EELEC = -485221.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 373170.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318004.3487 EKtot = 78461.5552 EPtot = -396465.9039 BOND = 1393.5269 ANGLE = 3712.5479 DIHED = 5418.9584 1-4 NB = 1752.4847 1-4 EEL = 24383.4735 VDWAALS = 52937.0182 EELEC = -486063.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 373171.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318002.5992 EKtot = 78121.2499 EPtot = -396123.8491 BOND = 1399.5606 ANGLE = 3715.9286 DIHED = 5419.2500 1-4 NB = 1777.9632 1-4 EEL = 24394.3897 VDWAALS = 52114.9643 EELEC = -484945.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 373172.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318003.5997 EKtot = 77886.9588 EPtot = -395890.5585 BOND = 1386.9016 ANGLE = 3690.4893 DIHED = 5405.4617 1-4 NB = 1775.8558 1-4 EEL = 24387.1839 VDWAALS = 52253.9611 EELEC = -484790.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 373173.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318005.2208 EKtot = 78094.3799 EPtot = -396099.6007 BOND = 1401.5079 ANGLE = 3734.9695 DIHED = 5401.4574 1-4 NB = 1791.1570 1-4 EEL = 24339.1406 VDWAALS = 51739.2176 EELEC = -484507.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 373174.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318003.4352 EKtot = 78181.1895 EPtot = -396184.6247 BOND = 1368.0636 ANGLE = 3738.4399 DIHED = 5398.8012 1-4 NB = 1810.3028 1-4 EEL = 24417.0014 VDWAALS = 52434.4551 EELEC = -485351.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 373175.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318004.7359 EKtot = 78371.6279 EPtot = -396376.3638 BOND = 1341.1908 ANGLE = 3741.7524 DIHED = 5423.4333 1-4 NB = 1775.3800 1-4 EEL = 24384.8381 VDWAALS = 52773.4462 EELEC = -485816.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 373176.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318004.3939 EKtot = 78238.6291 EPtot = -396243.0229 BOND = 1427.9724 ANGLE = 3630.9906 DIHED = 5411.0754 1-4 NB = 1803.4676 1-4 EEL = 24442.4439 VDWAALS = 52498.0264 EELEC = -485456.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 373177.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.4490 EKtot = 78306.8151 EPtot = -396311.2641 BOND = 1320.3100 ANGLE = 3724.1994 DIHED = 5364.1262 1-4 NB = 1797.7548 1-4 EEL = 24371.8035 VDWAALS = 52087.9425 EELEC = -484977.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 373178.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318003.2253 EKtot = 78153.8155 EPtot = -396157.0408 BOND = 1396.1753 ANGLE = 3716.0439 DIHED = 5428.9393 1-4 NB = 1779.8750 1-4 EEL = 24398.6493 VDWAALS = 51778.4698 EELEC = -484655.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 373179.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318002.9556 EKtot = 78286.4896 EPtot = -396289.4452 BOND = 1421.2150 ANGLE = 3678.2474 DIHED = 5384.6068 1-4 NB = 1835.5685 1-4 EEL = 24332.5699 VDWAALS = 52650.8193 EELEC = -485592.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 373180.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318003.2177 EKtot = 78017.5654 EPtot = -396020.7830 BOND = 1398.0737 ANGLE = 3743.7433 DIHED = 5369.3537 1-4 NB = 1785.4673 1-4 EEL = 24393.7628 VDWAALS = 52222.0930 EELEC = -484933.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 373181.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.7767 EKtot = 78095.3315 EPtot = -396099.1082 BOND = 1390.2537 ANGLE = 3746.6749 DIHED = 5389.1196 1-4 NB = 1782.4940 1-4 EEL = 24346.8373 VDWAALS = 52784.9393 EELEC = -485539.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 373182.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318002.4423 EKtot = 78045.7302 EPtot = -396048.1725 BOND = 1428.8019 ANGLE = 3644.6241 DIHED = 5428.8690 1-4 NB = 1782.2610 1-4 EEL = 24358.6591 VDWAALS = 52515.1287 EELEC = -485206.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 373183.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318004.4216 EKtot = 77960.1063 EPtot = -395964.5278 BOND = 1370.6943 ANGLE = 3655.6115 DIHED = 5413.2817 1-4 NB = 1781.6266 1-4 EEL = 24401.1473 VDWAALS = 52211.0987 EELEC = -484797.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 373184.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318003.4479 EKtot = 78189.9595 EPtot = -396193.4074 BOND = 1400.4004 ANGLE = 3689.7778 DIHED = 5374.5473 1-4 NB = 1788.4811 1-4 EEL = 24337.2326 VDWAALS = 52635.5373 EELEC = -485419.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 373185.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318001.9797 EKtot = 78289.0065 EPtot = -396290.9861 BOND = 1437.8358 ANGLE = 3705.9856 DIHED = 5385.7529 1-4 NB = 1777.0721 1-4 EEL = 24329.2201 VDWAALS = 52638.0868 EELEC = -485564.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 373186.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318003.5610 EKtot = 78087.9489 EPtot = -396091.5100 BOND = 1400.3960 ANGLE = 3674.9013 DIHED = 5398.3482 1-4 NB = 1794.4137 1-4 EEL = 24415.1299 VDWAALS = 52443.6294 EELEC = -485218.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 373187.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318006.5806 EKtot = 78265.6003 EPtot = -396272.1809 BOND = 1361.9285 ANGLE = 3602.6900 DIHED = 5348.6158 1-4 NB = 1800.6351 1-4 EEL = 24362.8533 VDWAALS = 52825.9440 EELEC = -485574.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 373188.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318003.2616 EKtot = 78192.6291 EPtot = -396195.8907 BOND = 1425.2426 ANGLE = 3732.2198 DIHED = 5415.5762 1-4 NB = 1780.3615 1-4 EEL = 24317.7271 VDWAALS = 52669.2193 EELEC = -485536.2372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 373189.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318004.3350 EKtot = 78257.8082 EPtot = -396262.1432 BOND = 1389.6846 ANGLE = 3759.9480 DIHED = 5380.9089 1-4 NB = 1770.5429 1-4 EEL = 24356.9209 VDWAALS = 52100.0405 EELEC = -485020.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 373190.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318002.4965 EKtot = 78149.0716 EPtot = -396151.5681 BOND = 1341.6885 ANGLE = 3806.9743 DIHED = 5462.6542 1-4 NB = 1790.9124 1-4 EEL = 24313.9013 VDWAALS = 52921.9891 EELEC = -485789.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 373191.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318003.1579 EKtot = 78229.5581 EPtot = -396232.7160 BOND = 1450.8985 ANGLE = 3742.4611 DIHED = 5382.1497 1-4 NB = 1777.8254 1-4 EEL = 24330.2355 VDWAALS = 52257.0849 EELEC = -485173.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 373192.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318003.5852 EKtot = 78200.9116 EPtot = -396204.4968 BOND = 1395.3189 ANGLE = 3685.8427 DIHED = 5424.6900 1-4 NB = 1777.0212 1-4 EEL = 24304.7852 VDWAALS = 52933.0711 EELEC = -485725.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 373193.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318004.1793 EKtot = 78065.3971 EPtot = -396069.5764 BOND = 1375.7063 ANGLE = 3726.7037 DIHED = 5385.6907 1-4 NB = 1820.3216 1-4 EEL = 24391.0972 VDWAALS = 52341.4616 EELEC = -485110.5575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5911E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 373194.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318002.1482 EKtot = 77910.9819 EPtot = -395913.1301 BOND = 1429.3194 ANGLE = 3700.3713 DIHED = 5406.9117 1-4 NB = 1812.1052 1-4 EEL = 24303.5296 VDWAALS = 52687.1666 EELEC = -485252.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 373195.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318004.1994 EKtot = 78367.5828 EPtot = -396371.7822 BOND = 1420.2112 ANGLE = 3683.5482 DIHED = 5418.9548 1-4 NB = 1769.4017 1-4 EEL = 24306.9666 VDWAALS = 52388.0610 EELEC = -485358.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 373196.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318002.2119 EKtot = 78056.8166 EPtot = -396059.0285 BOND = 1399.3006 ANGLE = 3652.4439 DIHED = 5422.7607 1-4 NB = 1785.2364 1-4 EEL = 24395.7056 VDWAALS = 52466.8066 EELEC = -485181.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 373197.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318003.0829 EKtot = 78066.6882 EPtot = -396069.7712 BOND = 1431.3045 ANGLE = 3672.8153 DIHED = 5429.8705 1-4 NB = 1778.8249 1-4 EEL = 24395.4671 VDWAALS = 52555.9692 EELEC = -485334.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 373198.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318002.6622 EKtot = 77989.4924 EPtot = -395992.1546 BOND = 1424.6123 ANGLE = 3750.5506 DIHED = 5409.0868 1-4 NB = 1750.1465 1-4 EEL = 24345.8081 VDWAALS = 52160.8197 EELEC = -484833.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 373199.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318003.0152 EKtot = 78063.9051 EPtot = -396066.9203 BOND = 1391.8799 ANGLE = 3706.5118 DIHED = 5384.0939 1-4 NB = 1782.1453 1-4 EEL = 24353.5683 VDWAALS = 52587.9315 EELEC = -485273.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 373200.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318004.2317 EKtot = 78276.3293 EPtot = -396280.5610 BOND = 1370.8483 ANGLE = 3642.5100 DIHED = 5437.9566 1-4 NB = 1792.2111 1-4 EEL = 24385.8324 VDWAALS = 52546.8628 EELEC = -485456.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 373201.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318002.9521 EKtot = 77951.0585 EPtot = -395954.0105 BOND = 1405.7038 ANGLE = 3589.0401 DIHED = 5410.1697 1-4 NB = 1837.7729 1-4 EEL = 24445.8900 VDWAALS = 52853.9878 EELEC = -485496.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 373202.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318002.9183 EKtot = 77924.4731 EPtot = -395927.3914 BOND = 1382.0424 ANGLE = 3677.2563 DIHED = 5421.6763 1-4 NB = 1798.0249 1-4 EEL = 24353.0136 VDWAALS = 52899.0423 EELEC = -485458.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 373203.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318002.2402 EKtot = 78199.3068 EPtot = -396201.5470 BOND = 1375.6609 ANGLE = 3707.1377 DIHED = 5403.5298 1-4 NB = 1796.8733 1-4 EEL = 24300.5289 VDWAALS = 52830.3641 EELEC = -485615.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 373204.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318001.9395 EKtot = 78184.4077 EPtot = -396186.3472 BOND = 1405.9391 ANGLE = 3716.3866 DIHED = 5437.3387 1-4 NB = 1799.0741 1-4 EEL = 24283.5434 VDWAALS = 52415.1642 EELEC = -485243.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 373205.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318002.6897 EKtot = 78162.5952 EPtot = -396165.2850 BOND = 1431.8546 ANGLE = 3660.5331 DIHED = 5399.7484 1-4 NB = 1762.2243 1-4 EEL = 24375.1389 VDWAALS = 52492.3001 EELEC = -485287.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 373206.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318002.1526 EKtot = 77914.8490 EPtot = -395917.0016 BOND = 1354.1652 ANGLE = 3664.3907 DIHED = 5407.4393 1-4 NB = 1829.5894 1-4 EEL = 24419.2924 VDWAALS = 52681.9466 EELEC = -485273.8252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3244E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 373207.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318002.7059 EKtot = 78360.1664 EPtot = -396362.8723 BOND = 1328.4164 ANGLE = 3742.3037 DIHED = 5428.3144 1-4 NB = 1782.6685 1-4 EEL = 24353.7507 VDWAALS = 52269.7791 EELEC = -485268.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 373208.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318004.1561 EKtot = 78077.4780 EPtot = -396081.6341 BOND = 1335.1932 ANGLE = 3767.8323 DIHED = 5385.8885 1-4 NB = 1845.6316 1-4 EEL = 24370.5038 VDWAALS = 52439.7648 EELEC = -485226.4483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 373209.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318003.6082 EKtot = 78173.7264 EPtot = -396177.3346 BOND = 1341.8187 ANGLE = 3743.6938 DIHED = 5422.4384 1-4 NB = 1817.6278 1-4 EEL = 24380.4272 VDWAALS = 52848.0098 EELEC = -485731.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 373210.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318003.3576 EKtot = 78097.4957 EPtot = -396100.8533 BOND = 1346.6308 ANGLE = 3675.7276 DIHED = 5405.7364 1-4 NB = 1805.2912 1-4 EEL = 24342.9690 VDWAALS = 52479.1918 EELEC = -485156.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 373211.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318002.9559 EKtot = 78316.6971 EPtot = -396319.6531 BOND = 1409.1437 ANGLE = 3675.2283 DIHED = 5406.2902 1-4 NB = 1803.8063 1-4 EEL = 24381.1795 VDWAALS = 52573.5684 EELEC = -485568.8694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 373212.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318002.3720 EKtot = 77692.1244 EPtot = -395694.4963 BOND = 1430.7529 ANGLE = 3639.8603 DIHED = 5427.6410 1-4 NB = 1801.8210 1-4 EEL = 24384.4555 VDWAALS = 52765.4887 EELEC = -485144.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 373213.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318002.6409 EKtot = 78068.7993 EPtot = -396071.4401 BOND = 1405.5676 ANGLE = 3722.3051 DIHED = 5437.1389 1-4 NB = 1784.3417 1-4 EEL = 24355.2943 VDWAALS = 52516.0379 EELEC = -485292.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6966E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 373214.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318002.4607 EKtot = 78002.1917 EPtot = -396004.6524 BOND = 1375.1238 ANGLE = 3681.9859 DIHED = 5380.5166 1-4 NB = 1781.1257 1-4 EEL = 24317.3889 VDWAALS = 52720.8059 EELEC = -485261.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 373215.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318001.5878 EKtot = 78287.9885 EPtot = -396289.5763 BOND = 1400.7987 ANGLE = 3659.7259 DIHED = 5399.2343 1-4 NB = 1778.9812 1-4 EEL = 24320.8512 VDWAALS = 52606.5862 EELEC = -485455.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 373216.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318004.9421 EKtot = 78374.6282 EPtot = -396379.5703 BOND = 1403.3694 ANGLE = 3623.4697 DIHED = 5392.3997 1-4 NB = 1802.0230 1-4 EEL = 24359.5680 VDWAALS = 52439.3040 EELEC = -485399.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 373217.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318002.8798 EKtot = 77886.6221 EPtot = -395889.5019 BOND = 1383.9261 ANGLE = 3704.6108 DIHED = 5377.8855 1-4 NB = 1821.1522 1-4 EEL = 24450.9357 VDWAALS = 53078.8515 EELEC = -485706.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 373218.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318003.7999 EKtot = 78266.6673 EPtot = -396270.4672 BOND = 1379.4255 ANGLE = 3678.5213 DIHED = 5416.2438 1-4 NB = 1788.5001 1-4 EEL = 24407.1287 VDWAALS = 52198.4472 EELEC = -485138.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 373219.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -318002.7648 EKtot = 77636.9713 EPtot = -395639.7361 BOND = 1402.9111 ANGLE = 3615.0944 DIHED = 5401.5245 1-4 NB = 1799.9871 1-4 EEL = 24387.5227 VDWAALS = 52198.7402 EELEC = -484445.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 373220.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318002.3703 EKtot = 78259.9144 EPtot = -396262.2847 BOND = 1399.0525 ANGLE = 3672.8491 DIHED = 5389.9782 1-4 NB = 1766.7274 1-4 EEL = 24391.6898 VDWAALS = 52829.2088 EELEC = -485711.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 373221.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318003.9038 EKtot = 78287.9888 EPtot = -396291.8926 BOND = 1343.4335 ANGLE = 3584.5277 DIHED = 5404.9384 1-4 NB = 1759.4816 1-4 EEL = 24358.8715 VDWAALS = 52731.4830 EELEC = -485474.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 373222.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318003.0861 EKtot = 78130.1806 EPtot = -396133.2667 BOND = 1393.6603 ANGLE = 3658.3365 DIHED = 5397.4917 1-4 NB = 1779.3629 1-4 EEL = 24387.1237 VDWAALS = 52656.4977 EELEC = -485405.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 373223.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318003.5368 EKtot = 77774.7092 EPtot = -395778.2460 BOND = 1346.7986 ANGLE = 3639.2177 DIHED = 5454.3350 1-4 NB = 1782.9816 1-4 EEL = 24365.0356 VDWAALS = 52746.9208 EELEC = -485113.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 373224.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318003.9001 EKtot = 77886.2709 EPtot = -395890.1710 BOND = 1330.3202 ANGLE = 3597.1666 DIHED = 5394.1157 1-4 NB = 1775.5146 1-4 EEL = 24421.1620 VDWAALS = 52371.1170 EELEC = -484779.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3847E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 373225.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318002.5110 EKtot = 78114.3077 EPtot = -396116.8187 BOND = 1365.8781 ANGLE = 3651.7709 DIHED = 5377.4650 1-4 NB = 1759.8418 1-4 EEL = 24348.6618 VDWAALS = 52469.0136 EELEC = -485089.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 373226.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318001.9535 EKtot = 78034.5247 EPtot = -396036.4781 BOND = 1373.4687 ANGLE = 3631.5071 DIHED = 5369.7096 1-4 NB = 1760.7617 1-4 EEL = 24366.6790 VDWAALS = 52566.7177 EELEC = -485105.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 373227.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318002.0864 EKtot = 78002.2927 EPtot = -396004.3791 BOND = 1393.1307 ANGLE = 3722.9914 DIHED = 5447.4854 1-4 NB = 1807.0679 1-4 EEL = 24336.5803 VDWAALS = 52575.9878 EELEC = -485287.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 373228.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318001.5727 EKtot = 78125.0734 EPtot = -396126.6461 BOND = 1375.0154 ANGLE = 3727.2172 DIHED = 5372.5568 1-4 NB = 1776.6716 1-4 EEL = 24341.9681 VDWAALS = 52164.7428 EELEC = -484884.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 373229.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318003.3536 EKtot = 78099.2049 EPtot = -396102.5584 BOND = 1384.6513 ANGLE = 3699.2954 DIHED = 5387.9295 1-4 NB = 1791.4914 1-4 EEL = 24362.8959 VDWAALS = 51983.3139 EELEC = -484712.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 373230.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318002.9865 EKtot = 77963.4046 EPtot = -395966.3910 BOND = 1352.8172 ANGLE = 3681.4394 DIHED = 5413.7794 1-4 NB = 1811.7682 1-4 EEL = 24409.2242 VDWAALS = 52444.6710 EELEC = -485080.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 373231.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318003.0224 EKtot = 78055.9698 EPtot = -396058.9922 BOND = 1342.4672 ANGLE = 3737.0780 DIHED = 5388.1513 1-4 NB = 1800.1172 1-4 EEL = 24412.7597 VDWAALS = 52045.7785 EELEC = -484785.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 373232.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318003.2925 EKtot = 77965.8179 EPtot = -395969.1104 BOND = 1408.1683 ANGLE = 3675.3178 DIHED = 5415.6545 1-4 NB = 1778.4369 1-4 EEL = 24352.4663 VDWAALS = 52671.3700 EELEC = -485270.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 373233.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318001.3329 EKtot = 78070.3532 EPtot = -396071.6861 BOND = 1432.5741 ANGLE = 3712.2452 DIHED = 5431.6653 1-4 NB = 1775.7164 1-4 EEL = 24360.7342 VDWAALS = 52258.7664 EELEC = -485043.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 373234.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318001.2622 EKtot = 78332.8669 EPtot = -396334.1291 BOND = 1408.5062 ANGLE = 3725.1359 DIHED = 5384.1965 1-4 NB = 1819.5817 1-4 EEL = 24424.8258 VDWAALS = 52403.3106 EELEC = -485499.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 373235.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318002.6862 EKtot = 78240.4022 EPtot = -396243.0884 BOND = 1451.9342 ANGLE = 3734.6625 DIHED = 5416.2771 1-4 NB = 1747.2463 1-4 EEL = 24299.2499 VDWAALS = 52680.9787 EELEC = -485573.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 373236.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318002.2281 EKtot = 78038.3256 EPtot = -396040.5536 BOND = 1424.9955 ANGLE = 3693.9238 DIHED = 5422.1549 1-4 NB = 1787.9018 1-4 EEL = 24387.6355 VDWAALS = 52326.3803 EELEC = -485083.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5844E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 373237.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318002.5928 EKtot = 78154.2306 EPtot = -396156.8235 BOND = 1389.0572 ANGLE = 3799.2700 DIHED = 5464.3436 1-4 NB = 1761.2400 1-4 EEL = 24290.5902 VDWAALS = 52436.9583 EELEC = -485298.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 373238.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.3945 EKtot = 78203.0584 EPtot = -396206.4529 BOND = 1429.7310 ANGLE = 3702.1435 DIHED = 5401.9343 1-4 NB = 1760.1903 1-4 EEL = 24319.7541 VDWAALS = 52954.8675 EELEC = -485775.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 373239.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318003.9979 EKtot = 78149.9777 EPtot = -396153.9756 BOND = 1357.9334 ANGLE = 3738.6385 DIHED = 5405.6150 1-4 NB = 1784.2291 1-4 EEL = 24333.2108 VDWAALS = 52259.4923 EELEC = -485033.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 373240.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318004.3880 EKtot = 78501.5587 EPtot = -396505.9467 BOND = 1439.6214 ANGLE = 3631.9630 DIHED = 5431.5406 1-4 NB = 1820.5271 1-4 EEL = 24337.6074 VDWAALS = 52832.7552 EELEC = -485999.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 373241.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318002.7394 EKtot = 78228.4926 EPtot = -396231.2321 BOND = 1433.4178 ANGLE = 3677.4954 DIHED = 5402.2233 1-4 NB = 1797.8852 1-4 EEL = 24246.2326 VDWAALS = 52018.5547 EELEC = -484807.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 373242.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318004.8112 EKtot = 78402.2726 EPtot = -396407.0838 BOND = 1364.9696 ANGLE = 3627.5907 DIHED = 5373.2094 1-4 NB = 1805.2801 1-4 EEL = 24360.1056 VDWAALS = 52313.4985 EELEC = -485251.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 373243.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318002.7596 EKtot = 78064.4129 EPtot = -396067.1725 BOND = 1353.2558 ANGLE = 3664.7515 DIHED = 5402.6734 1-4 NB = 1803.3585 1-4 EEL = 24272.6124 VDWAALS = 52258.5881 EELEC = -484822.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5429E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 373244.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318003.4314 EKtot = 78340.6527 EPtot = -396344.0841 BOND = 1414.1431 ANGLE = 3701.2183 DIHED = 5410.4705 1-4 NB = 1781.5518 1-4 EEL = 24317.4156 VDWAALS = 52326.6681 EELEC = -485295.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 373245.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318003.3728 EKtot = 78101.1906 EPtot = -396104.5634 BOND = 1407.0588 ANGLE = 3667.2409 DIHED = 5433.8886 1-4 NB = 1773.5698 1-4 EEL = 24310.8845 VDWAALS = 52285.1040 EELEC = -484982.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 373246.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318002.3129 EKtot = 78293.3245 EPtot = -396295.6374 BOND = 1406.5311 ANGLE = 3694.8554 DIHED = 5416.3905 1-4 NB = 1781.3788 1-4 EEL = 24322.0549 VDWAALS = 52962.1667 EELEC = -485879.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 373247.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318002.9520 EKtot = 78375.0078 EPtot = -396377.9598 BOND = 1403.7355 ANGLE = 3708.8308 DIHED = 5412.7539 1-4 NB = 1810.5933 1-4 EEL = 24380.0047 VDWAALS = 52229.1298 EELEC = -485323.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 373248.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318002.5108 EKtot = 78411.1387 EPtot = -396413.6495 BOND = 1379.8365 ANGLE = 3749.9511 DIHED = 5387.4391 1-4 NB = 1796.1691 1-4 EEL = 24263.7410 VDWAALS = 52363.8723 EELEC = -485354.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 373249.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318004.7423 EKtot = 78461.2744 EPtot = -396466.0166 BOND = 1389.9919 ANGLE = 3682.3912 DIHED = 5459.1734 1-4 NB = 1770.5766 1-4 EEL = 24332.3900 VDWAALS = 52330.1704 EELEC = -485430.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 373250.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318003.3153 EKtot = 78215.7032 EPtot = -396219.0184 BOND = 1414.2084 ANGLE = 3735.4718 DIHED = 5436.5439 1-4 NB = 1806.6702 1-4 EEL = 24339.7463 VDWAALS = 52449.9648 EELEC = -485401.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 373251.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318001.8722 EKtot = 78248.4576 EPtot = -396250.3298 BOND = 1380.6856 ANGLE = 3782.6482 DIHED = 5380.9528 1-4 NB = 1784.5106 1-4 EEL = 24336.7255 VDWAALS = 52590.4159 EELEC = -485506.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 373252.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318000.0819 EKtot = 77815.0126 EPtot = -395815.0945 BOND = 1447.3190 ANGLE = 3799.5142 DIHED = 5376.8930 1-4 NB = 1767.2956 1-4 EEL = 24311.4294 VDWAALS = 52034.7385 EELEC = -484552.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 373253.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318001.8977 EKtot = 77937.9808 EPtot = -395939.8784 BOND = 1416.5380 ANGLE = 3717.3152 DIHED = 5366.6979 1-4 NB = 1802.8735 1-4 EEL = 24382.4946 VDWAALS = 52592.5669 EELEC = -485218.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 373254.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318003.1751 EKtot = 78174.9436 EPtot = -396178.1187 BOND = 1390.6049 ANGLE = 3728.0050 DIHED = 5381.9602 1-4 NB = 1791.1997 1-4 EEL = 24340.4355 VDWAALS = 52718.7588 EELEC = -485529.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 373255.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.9695 EKtot = 78093.2267 EPtot = -396097.1962 BOND = 1392.8464 ANGLE = 3694.9571 DIHED = 5417.9795 1-4 NB = 1793.1682 1-4 EEL = 24388.4307 VDWAALS = 52398.8838 EELEC = -485183.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 373256.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318004.0434 EKtot = 78346.9528 EPtot = -396350.9962 BOND = 1395.8911 ANGLE = 3691.4413 DIHED = 5404.7586 1-4 NB = 1806.9873 1-4 EEL = 24314.4834 VDWAALS = 52212.6583 EELEC = -485177.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 373257.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318004.0405 EKtot = 78106.7528 EPtot = -396110.7934 BOND = 1425.7950 ANGLE = 3746.7378 DIHED = 5366.5556 1-4 NB = 1768.8317 1-4 EEL = 24304.0732 VDWAALS = 52031.0959 EELEC = -484753.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 373258.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318002.6709 EKtot = 78138.2950 EPtot = -396140.9658 BOND = 1364.4092 ANGLE = 3740.3278 DIHED = 5405.4129 1-4 NB = 1780.6535 1-4 EEL = 24304.6033 VDWAALS = 52242.1613 EELEC = -484978.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 373259.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.0902 EKtot = 78093.7322 EPtot = -396096.8224 BOND = 1406.7638 ANGLE = 3708.9870 DIHED = 5394.0714 1-4 NB = 1781.5658 1-4 EEL = 24399.7898 VDWAALS = 52476.6523 EELEC = -485264.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 373260.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318003.7020 EKtot = 78090.2579 EPtot = -396093.9598 BOND = 1408.0623 ANGLE = 3660.7334 DIHED = 5429.0260 1-4 NB = 1810.6743 1-4 EEL = 24342.8721 VDWAALS = 52712.1095 EELEC = -485457.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 373261.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318003.5591 EKtot = 78009.7041 EPtot = -396013.2633 BOND = 1369.7469 ANGLE = 3719.6150 DIHED = 5404.9089 1-4 NB = 1781.8366 1-4 EEL = 24268.4059 VDWAALS = 52455.8299 EELEC = -485013.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 373262.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318003.5908 EKtot = 78121.8501 EPtot = -396125.4409 BOND = 1376.9413 ANGLE = 3639.3073 DIHED = 5385.9163 1-4 NB = 1808.2901 1-4 EEL = 24385.5316 VDWAALS = 51830.8169 EELEC = -484552.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 373263.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318004.9875 EKtot = 78302.8190 EPtot = -396307.8064 BOND = 1324.6351 ANGLE = 3668.3089 DIHED = 5390.5206 1-4 NB = 1819.5434 1-4 EEL = 24379.8183 VDWAALS = 52598.0297 EELEC = -485488.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 373264.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318003.2936 EKtot = 78394.0882 EPtot = -396397.3818 BOND = 1397.5478 ANGLE = 3736.7413 DIHED = 5386.7044 1-4 NB = 1777.2571 1-4 EEL = 24317.3501 VDWAALS = 52468.2686 EELEC = -485481.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 373265.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318003.1903 EKtot = 78189.1001 EPtot = -396192.2904 BOND = 1431.2213 ANGLE = 3718.1524 DIHED = 5417.8450 1-4 NB = 1782.7356 1-4 EEL = 24319.8423 VDWAALS = 51800.7650 EELEC = -484662.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 373266.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318003.5927 EKtot = 77772.3443 EPtot = -395775.9370 BOND = 1411.0962 ANGLE = 3704.7380 DIHED = 5430.0720 1-4 NB = 1779.3250 1-4 EEL = 24360.6426 VDWAALS = 51885.9770 EELEC = -484347.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 373267.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318003.4942 EKtot = 78011.0931 EPtot = -396014.5873 BOND = 1417.7303 ANGLE = 3749.5391 DIHED = 5434.5282 1-4 NB = 1810.0454 1-4 EEL = 24358.0072 VDWAALS = 51985.5783 EELEC = -484770.0158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 373268.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318003.1335 EKtot = 78165.3329 EPtot = -396168.4663 BOND = 1394.8329 ANGLE = 3792.1881 DIHED = 5413.9677 1-4 NB = 1798.7720 1-4 EEL = 24295.5765 VDWAALS = 52534.8465 EELEC = -485398.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 373269.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318004.5224 EKtot = 78510.8608 EPtot = -396515.3832 BOND = 1401.1371 ANGLE = 3781.9461 DIHED = 5398.0412 1-4 NB = 1797.7442 1-4 EEL = 24327.4411 VDWAALS = 52557.7315 EELEC = -485779.4244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 373270.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318004.3140 EKtot = 78158.4846 EPtot = -396162.7985 BOND = 1459.2052 ANGLE = 3788.5421 DIHED = 5420.0454 1-4 NB = 1808.4671 1-4 EEL = 24317.9092 VDWAALS = 52885.9377 EELEC = -485842.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 373271.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318003.7374 EKtot = 78228.3969 EPtot = -396232.1343 BOND = 1433.9425 ANGLE = 3771.3388 DIHED = 5409.0465 1-4 NB = 1766.0203 1-4 EEL = 24322.4884 VDWAALS = 52293.8305 EELEC = -485228.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 373272.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318006.0008 EKtot = 78509.1132 EPtot = -396515.1140 BOND = 1405.9780 ANGLE = 3714.1649 DIHED = 5436.7912 1-4 NB = 1817.1886 1-4 EEL = 24317.7001 VDWAALS = 52697.2632 EELEC = -485904.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 373273.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318005.3740 EKtot = 78286.7581 EPtot = -396292.1321 BOND = 1419.3681 ANGLE = 3788.5565 DIHED = 5415.7756 1-4 NB = 1770.9670 1-4 EEL = 24329.3076 VDWAALS = 52805.8214 EELEC = -485821.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 373274.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318003.0597 EKtot = 78171.5393 EPtot = -396174.5990 BOND = 1403.6638 ANGLE = 3731.9673 DIHED = 5369.4565 1-4 NB = 1798.7103 1-4 EEL = 24333.8642 VDWAALS = 52847.9715 EELEC = -485660.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 373275.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318002.8188 EKtot = 78119.8451 EPtot = -396122.6639 BOND = 1427.6673 ANGLE = 3797.6019 DIHED = 5433.4161 1-4 NB = 1778.4531 1-4 EEL = 24337.9057 VDWAALS = 53573.3018 EELEC = -486471.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 373276.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318001.0316 EKtot = 77956.6965 EPtot = -395957.7282 BOND = 1446.0709 ANGLE = 3772.0760 DIHED = 5405.1656 1-4 NB = 1799.6722 1-4 EEL = 24312.0696 VDWAALS = 52380.4604 EELEC = -485073.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 373277.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318004.4453 EKtot = 78413.8051 EPtot = -396418.2503 BOND = 1411.3606 ANGLE = 3744.8903 DIHED = 5417.1115 1-4 NB = 1828.5582 1-4 EEL = 24365.9359 VDWAALS = 52781.1248 EELEC = -485967.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 373278.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318002.0759 EKtot = 78102.0139 EPtot = -396104.0899 BOND = 1409.5340 ANGLE = 3780.2358 DIHED = 5430.7922 1-4 NB = 1807.0141 1-4 EEL = 24313.9715 VDWAALS = 52459.0638 EELEC = -485304.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 373279.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318003.7558 EKtot = 78168.3347 EPtot = -396172.0906 BOND = 1421.3368 ANGLE = 3735.8380 DIHED = 5402.5343 1-4 NB = 1807.2550 1-4 EEL = 24294.4947 VDWAALS = 52433.2168 EELEC = -485266.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 373280.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -318003.1319 EKtot = 78676.9841 EPtot = -396680.1161 BOND = 1408.3671 ANGLE = 3775.0931 DIHED = 5405.8470 1-4 NB = 1752.5741 1-4 EEL = 24278.8874 VDWAALS = 52329.7891 EELEC = -485630.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 373281.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318003.9358 EKtot = 78339.2717 EPtot = -396343.2075 BOND = 1410.6238 ANGLE = 3823.3025 DIHED = 5410.3109 1-4 NB = 1788.5393 1-4 EEL = 24351.8110 VDWAALS = 52707.3547 EELEC = -485835.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 373282.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318002.8544 EKtot = 78428.8615 EPtot = -396431.7159 BOND = 1405.5409 ANGLE = 3774.2712 DIHED = 5429.0050 1-4 NB = 1799.7166 1-4 EEL = 24322.8662 VDWAALS = 52824.7581 EELEC = -485987.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 373283.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318003.5647 EKtot = 78220.9080 EPtot = -396224.4726 BOND = 1379.6563 ANGLE = 3721.9907 DIHED = 5445.7131 1-4 NB = 1796.2586 1-4 EEL = 24329.2065 VDWAALS = 52406.4089 EELEC = -485303.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 373284.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318001.2542 EKtot = 78100.5065 EPtot = -396101.7606 BOND = 1442.8442 ANGLE = 3781.4961 DIHED = 5428.8957 1-4 NB = 1760.8839 1-4 EEL = 24279.1660 VDWAALS = 51661.7403 EELEC = -484456.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 373285.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318003.4779 EKtot = 78299.7557 EPtot = -396303.2336 BOND = 1397.0670 ANGLE = 3738.5020 DIHED = 5419.6215 1-4 NB = 1825.4705 1-4 EEL = 24383.1613 VDWAALS = 52694.4837 EELEC = -485761.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 373286.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318003.4419 EKtot = 78250.0154 EPtot = -396253.4573 BOND = 1403.2871 ANGLE = 3777.2968 DIHED = 5430.8239 1-4 NB = 1790.6063 1-4 EEL = 24306.1532 VDWAALS = 52726.7632 EELEC = -485688.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 373287.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318004.0135 EKtot = 78311.0771 EPtot = -396315.0906 BOND = 1364.1168 ANGLE = 3789.1239 DIHED = 5442.6170 1-4 NB = 1779.6056 1-4 EEL = 24229.5501 VDWAALS = 52437.7786 EELEC = -485357.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 373288.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.9738 EKtot = 78093.7665 EPtot = -396097.7403 BOND = 1394.0752 ANGLE = 3733.1187 DIHED = 5405.1544 1-4 NB = 1775.9523 1-4 EEL = 24341.7676 VDWAALS = 52207.4577 EELEC = -484955.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 373289.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318002.8357 EKtot = 78040.1693 EPtot = -396043.0051 BOND = 1432.0877 ANGLE = 3699.3590 DIHED = 5413.0303 1-4 NB = 1799.3510 1-4 EEL = 24349.2724 VDWAALS = 52016.9480 EELEC = -484753.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 373290.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318003.9597 EKtot = 78360.3750 EPtot = -396364.3346 BOND = 1447.1585 ANGLE = 3755.6264 DIHED = 5362.6730 1-4 NB = 1815.8276 1-4 EEL = 24403.9274 VDWAALS = 52257.4066 EELEC = -485406.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 373291.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318004.4356 EKtot = 78277.7861 EPtot = -396282.2216 BOND = 1425.4608 ANGLE = 3720.3832 DIHED = 5420.3389 1-4 NB = 1785.3545 1-4 EEL = 24357.7967 VDWAALS = 52316.0299 EELEC = -485307.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 373292.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318002.1644 EKtot = 77928.1717 EPtot = -395930.3362 BOND = 1395.7987 ANGLE = 3790.7820 DIHED = 5449.9702 1-4 NB = 1779.4530 1-4 EEL = 24337.5683 VDWAALS = 52858.5398 EELEC = -485542.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 373293.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318002.4025 EKtot = 78296.7396 EPtot = -396299.1422 BOND = 1358.4683 ANGLE = 3828.3013 DIHED = 5414.6774 1-4 NB = 1792.6480 1-4 EEL = 24328.3669 VDWAALS = 51634.4212 EELEC = -484656.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 373294.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318003.1880 EKtot = 77997.6924 EPtot = -396000.8804 BOND = 1409.9054 ANGLE = 3765.4083 DIHED = 5423.0916 1-4 NB = 1787.4709 1-4 EEL = 24295.6328 VDWAALS = 52682.5209 EELEC = -485364.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 373295.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318001.5450 EKtot = 78239.4381 EPtot = -396240.9830 BOND = 1459.4045 ANGLE = 3771.4636 DIHED = 5425.5665 1-4 NB = 1823.4618 1-4 EEL = 24244.0506 VDWAALS = 52209.5812 EELEC = -485174.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 373296.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318002.4939 EKtot = 78236.6707 EPtot = -396239.1646 BOND = 1449.8244 ANGLE = 3736.2226 DIHED = 5413.8075 1-4 NB = 1805.7888 1-4 EEL = 24344.2456 VDWAALS = 51569.6825 EELEC = -484558.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 373297.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318004.1963 EKtot = 78093.2455 EPtot = -396097.4419 BOND = 1423.0099 ANGLE = 3758.4759 DIHED = 5416.6889 1-4 NB = 1815.6207 1-4 EEL = 24311.7874 VDWAALS = 52257.5070 EELEC = -485080.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 373298.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318002.6279 EKtot = 78111.8672 EPtot = -396114.4951 BOND = 1415.3791 ANGLE = 3776.1552 DIHED = 5410.9243 1-4 NB = 1789.8917 1-4 EEL = 24350.0962 VDWAALS = 53237.5476 EELEC = -486094.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 373299.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318003.8564 EKtot = 78183.5827 EPtot = -396187.4391 BOND = 1365.9991 ANGLE = 3767.6701 DIHED = 5443.4491 1-4 NB = 1760.8667 1-4 EEL = 24308.3610 VDWAALS = 52811.7613 EELEC = -485645.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 373300.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318004.4255 EKtot = 78568.2280 EPtot = -396572.6535 BOND = 1370.4541 ANGLE = 3708.6703 DIHED = 5378.9775 1-4 NB = 1820.5361 1-4 EEL = 24360.4681 VDWAALS = 51708.1276 EELEC = -484919.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 373301.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318003.7075 EKtot = 78297.2475 EPtot = -396300.9551 BOND = 1455.4640 ANGLE = 3669.0556 DIHED = 5395.6192 1-4 NB = 1769.4331 1-4 EEL = 24232.9309 VDWAALS = 52488.3754 EELEC = -485311.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 373302.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318003.7841 EKtot = 78092.8874 EPtot = -396096.6715 BOND = 1395.1050 ANGLE = 3689.4699 DIHED = 5428.8698 1-4 NB = 1782.6842 1-4 EEL = 24290.0074 VDWAALS = 52272.0982 EELEC = -484954.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 373303.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318004.1895 EKtot = 78260.9664 EPtot = -396265.1559 BOND = 1384.9357 ANGLE = 3724.0962 DIHED = 5381.3851 1-4 NB = 1798.2310 1-4 EEL = 24414.1000 VDWAALS = 52503.1470 EELEC = -485471.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 373304.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318004.0666 EKtot = 78283.0911 EPtot = -396287.1577 BOND = 1437.3596 ANGLE = 3690.9797 DIHED = 5403.8156 1-4 NB = 1764.6554 1-4 EEL = 24275.2433 VDWAALS = 52856.2096 EELEC = -485715.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 373305.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318004.2899 EKtot = 78168.3829 EPtot = -396172.6729 BOND = 1405.4588 ANGLE = 3679.6458 DIHED = 5450.8729 1-4 NB = 1797.6583 1-4 EEL = 24314.0671 VDWAALS = 52059.6262 EELEC = -484880.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 373306.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318002.2379 EKtot = 78106.1929 EPtot = -396108.4309 BOND = 1401.1323 ANGLE = 3700.7514 DIHED = 5422.5072 1-4 NB = 1804.4224 1-4 EEL = 24362.3574 VDWAALS = 52280.4592 EELEC = -485080.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 373307.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318003.0267 EKtot = 77981.0974 EPtot = -395984.1240 BOND = 1438.5217 ANGLE = 3683.9279 DIHED = 5391.9137 1-4 NB = 1813.7074 1-4 EEL = 24341.1903 VDWAALS = 52864.4208 EELEC = -485517.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 373308.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318003.1236 EKtot = 78205.9076 EPtot = -396209.0312 BOND = 1385.7716 ANGLE = 3708.0043 DIHED = 5397.9570 1-4 NB = 1764.5813 1-4 EEL = 24324.5733 VDWAALS = 52522.9778 EELEC = -485312.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 373309.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318004.9884 EKtot = 78310.1283 EPtot = -396315.1167 BOND = 1381.3363 ANGLE = 3664.6860 DIHED = 5420.8862 1-4 NB = 1795.9532 1-4 EEL = 24284.7896 VDWAALS = 52866.7337 EELEC = -485729.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 373310.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318004.9288 EKtot = 78230.2453 EPtot = -396235.1741 BOND = 1403.8663 ANGLE = 3679.0066 DIHED = 5384.2221 1-4 NB = 1807.1563 1-4 EEL = 24342.3906 VDWAALS = 52524.6493 EELEC = -485376.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 373311.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318004.7211 EKtot = 77883.2431 EPtot = -395887.9642 BOND = 1354.0811 ANGLE = 3724.7764 DIHED = 5377.2587 1-4 NB = 1809.0781 1-4 EEL = 24370.6696 VDWAALS = 52018.5420 EELEC = -484542.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 373312.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318002.0361 EKtot = 77824.9625 EPtot = -395826.9986 BOND = 1413.8885 ANGLE = 3722.8389 DIHED = 5461.0949 1-4 NB = 1784.9468 1-4 EEL = 24389.5042 VDWAALS = 52077.8804 EELEC = -484677.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 373313.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318003.7347 EKtot = 78163.6981 EPtot = -396167.4328 BOND = 1385.4546 ANGLE = 3721.4967 DIHED = 5457.0625 1-4 NB = 1796.4495 1-4 EEL = 24297.9302 VDWAALS = 52152.0059 EELEC = -484977.8322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 373314.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318000.7754 EKtot = 77975.8852 EPtot = -395976.6606 BOND = 1393.4661 ANGLE = 3840.3847 DIHED = 5378.6443 1-4 NB = 1786.2396 1-4 EEL = 24258.5948 VDWAALS = 52056.1875 EELEC = -484690.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 373315.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318002.1936 EKtot = 78000.4343 EPtot = -396002.6279 BOND = 1400.6871 ANGLE = 3671.9467 DIHED = 5415.1693 1-4 NB = 1796.6879 1-4 EEL = 24380.3614 VDWAALS = 52614.0337 EELEC = -485281.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 373316.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318002.1870 EKtot = 78041.2039 EPtot = -396043.3910 BOND = 1415.9796 ANGLE = 3738.0271 DIHED = 5401.2311 1-4 NB = 1814.1539 1-4 EEL = 24396.5408 VDWAALS = 52108.5918 EELEC = -484917.9153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 373317.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318004.7165 EKtot = 78162.1826 EPtot = -396166.8991 BOND = 1454.4202 ANGLE = 3726.1451 DIHED = 5401.2805 1-4 NB = 1770.2286 1-4 EEL = 24254.9454 VDWAALS = 52495.3236 EELEC = -485269.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 373318.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318004.2636 EKtot = 78205.9835 EPtot = -396210.2472 BOND = 1375.5724 ANGLE = 3721.6115 DIHED = 5403.9227 1-4 NB = 1822.8217 1-4 EEL = 24370.8194 VDWAALS = 52495.9279 EELEC = -485400.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 373319.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318003.7832 EKtot = 78034.2708 EPtot = -396038.0540 BOND = 1417.5806 ANGLE = 3623.7965 DIHED = 5455.7935 1-4 NB = 1767.6867 1-4 EEL = 24301.6386 VDWAALS = 52692.5478 EELEC = -485297.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 373320.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318004.2900 EKtot = 78267.4583 EPtot = -396271.7483 BOND = 1361.6992 ANGLE = 3662.1832 DIHED = 5403.0843 1-4 NB = 1812.1961 1-4 EEL = 24346.9740 VDWAALS = 52482.2696 EELEC = -485340.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 373321.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318004.5326 EKtot = 78198.9911 EPtot = -396203.5237 BOND = 1432.9852 ANGLE = 3800.4604 DIHED = 5414.8866 1-4 NB = 1748.5512 1-4 EEL = 24297.6791 VDWAALS = 52566.7203 EELEC = -485464.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 373322.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318003.2455 EKtot = 78074.1102 EPtot = -396077.3557 BOND = 1377.1278 ANGLE = 3799.1364 DIHED = 5399.7641 1-4 NB = 1772.6077 1-4 EEL = 24345.7703 VDWAALS = 52086.1669 EELEC = -484857.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 373323.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318002.9053 EKtot = 78287.4842 EPtot = -396290.3895 BOND = 1450.0314 ANGLE = 3703.8763 DIHED = 5466.3684 1-4 NB = 1774.7147 1-4 EEL = 24332.8975 VDWAALS = 52875.8553 EELEC = -485894.1332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 373324.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318002.5649 EKtot = 78076.4230 EPtot = -396078.9879 BOND = 1398.7025 ANGLE = 3801.0748 DIHED = 5450.0149 1-4 NB = 1799.5926 1-4 EEL = 24315.8396 VDWAALS = 52627.5089 EELEC = -485471.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 373325.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.3887 EKtot = 78087.8037 EPtot = -396091.1924 BOND = 1431.0420 ANGLE = 3687.5670 DIHED = 5359.0270 1-4 NB = 1795.5344 1-4 EEL = 24315.0518 VDWAALS = 52057.2932 EELEC = -484736.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 373326.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318001.8354 EKtot = 77952.6920 EPtot = -395954.5274 BOND = 1419.6520 ANGLE = 3701.7525 DIHED = 5350.6288 1-4 NB = 1805.9859 1-4 EEL = 24370.9117 VDWAALS = 52030.6397 EELEC = -484634.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9695E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 373327.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318001.8848 EKtot = 77923.1382 EPtot = -395925.0230 BOND = 1329.2681 ANGLE = 3812.3701 DIHED = 5414.6042 1-4 NB = 1835.5524 1-4 EEL = 24333.8310 VDWAALS = 52506.0009 EELEC = -485156.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 373328.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318001.9336 EKtot = 78005.7675 EPtot = -396007.7011 BOND = 1432.7077 ANGLE = 3697.9016 DIHED = 5428.9109 1-4 NB = 1802.8328 1-4 EEL = 24352.3246 VDWAALS = 52588.9080 EELEC = -485311.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 373329.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318002.4372 EKtot = 78378.3889 EPtot = -396380.8261 BOND = 1401.8273 ANGLE = 3744.6932 DIHED = 5446.3030 1-4 NB = 1771.6423 1-4 EEL = 24366.8206 VDWAALS = 52934.9027 EELEC = -486047.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 373330.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318002.5087 EKtot = 78251.4191 EPtot = -396253.9278 BOND = 1392.1541 ANGLE = 3686.8433 DIHED = 5426.1432 1-4 NB = 1793.1840 1-4 EEL = 24333.8625 VDWAALS = 51973.3165 EELEC = -484859.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 373331.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318002.9161 EKtot = 78195.4075 EPtot = -396198.3236 BOND = 1418.4738 ANGLE = 3708.4521 DIHED = 5417.6952 1-4 NB = 1781.0365 1-4 EEL = 24314.8798 VDWAALS = 51981.9708 EELEC = -484820.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 373332.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318003.4987 EKtot = 78281.4278 EPtot = -396284.9264 BOND = 1412.0241 ANGLE = 3777.3596 DIHED = 5447.5541 1-4 NB = 1809.6772 1-4 EEL = 24323.8102 VDWAALS = 52453.3625 EELEC = -485508.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 373333.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318002.9922 EKtot = 78181.1619 EPtot = -396184.1540 BOND = 1406.6865 ANGLE = 3679.8733 DIHED = 5429.7608 1-4 NB = 1781.5169 1-4 EEL = 24394.8239 VDWAALS = 52124.4764 EELEC = -485001.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 373334.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318003.3389 EKtot = 78110.9268 EPtot = -396114.2656 BOND = 1377.7612 ANGLE = 3697.6529 DIHED = 5418.8970 1-4 NB = 1815.4238 1-4 EEL = 24372.3983 VDWAALS = 52256.5931 EELEC = -485052.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 373335.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318002.8258 EKtot = 78145.2036 EPtot = -396148.0294 BOND = 1379.8346 ANGLE = 3755.8625 DIHED = 5428.6427 1-4 NB = 1784.5272 1-4 EEL = 24408.8301 VDWAALS = 52313.4405 EELEC = -485219.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 373336.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318003.4351 EKtot = 78174.6495 EPtot = -396178.0846 BOND = 1406.7198 ANGLE = 3760.9663 DIHED = 5439.6195 1-4 NB = 1818.3649 1-4 EEL = 24374.4899 VDWAALS = 52657.2693 EELEC = -485635.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 373337.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318003.6628 EKtot = 78066.4649 EPtot = -396070.1277 BOND = 1405.6004 ANGLE = 3748.0049 DIHED = 5425.6934 1-4 NB = 1796.0855 1-4 EEL = 24326.7061 VDWAALS = 52501.0137 EELEC = -485273.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 373338.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318002.3951 EKtot = 78177.0397 EPtot = -396179.4348 BOND = 1451.1965 ANGLE = 3737.7777 DIHED = 5464.0374 1-4 NB = 1784.0139 1-4 EEL = 24278.0880 VDWAALS = 52462.0061 EELEC = -485356.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 373339.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318003.8377 EKtot = 78336.0271 EPtot = -396339.8648 BOND = 1384.5268 ANGLE = 3784.5733 DIHED = 5405.3766 1-4 NB = 1802.7507 1-4 EEL = 24340.5141 VDWAALS = 52570.4862 EELEC = -485628.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6512E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 373340.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318002.3707 EKtot = 78071.8033 EPtot = -396074.1741 BOND = 1395.9647 ANGLE = 3780.2318 DIHED = 5413.9855 1-4 NB = 1774.4506 1-4 EEL = 24386.2541 VDWAALS = 51777.5630 EELEC = -484602.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 373341.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318002.2994 EKtot = 78106.3042 EPtot = -396108.6036 BOND = 1385.2223 ANGLE = 3668.5896 DIHED = 5393.1076 1-4 NB = 1796.9525 1-4 EEL = 24411.1232 VDWAALS = 52869.0941 EELEC = -485632.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 373342.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318001.1971 EKtot = 78277.9659 EPtot = -396279.1630 BOND = 1391.5894 ANGLE = 3681.6906 DIHED = 5390.6583 1-4 NB = 1825.0344 1-4 EEL = 24412.5780 VDWAALS = 52551.6184 EELEC = -485532.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 373343.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318002.8547 EKtot = 78016.4207 EPtot = -396019.2754 BOND = 1399.8278 ANGLE = 3738.0827 DIHED = 5424.1027 1-4 NB = 1774.2421 1-4 EEL = 24385.0302 VDWAALS = 52595.5382 EELEC = -485336.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 373344.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318003.7594 EKtot = 78073.2900 EPtot = -396077.0494 BOND = 1359.9168 ANGLE = 3775.6437 DIHED = 5438.3852 1-4 NB = 1762.0809 1-4 EEL = 24360.5726 VDWAALS = 52188.5255 EELEC = -484962.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 373345.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318001.4204 EKtot = 78004.6059 EPtot = -396006.0264 BOND = 1429.1066 ANGLE = 3745.9009 DIHED = 5390.6716 1-4 NB = 1810.5906 1-4 EEL = 24360.4476 VDWAALS = 52236.6078 EELEC = -484979.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 373346.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318003.5295 EKtot = 78073.3450 EPtot = -396076.8745 BOND = 1329.4981 ANGLE = 3737.5845 DIHED = 5405.1696 1-4 NB = 1798.9113 1-4 EEL = 24323.6098 VDWAALS = 52389.5110 EELEC = -485061.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 373347.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318003.0888 EKtot = 78492.1223 EPtot = -396495.2110 BOND = 1387.9805 ANGLE = 3705.4587 DIHED = 5416.2200 1-4 NB = 1767.4820 1-4 EEL = 24393.7128 VDWAALS = 52761.5164 EELEC = -485927.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 373348.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318004.0536 EKtot = 78192.7744 EPtot = -396196.8280 BOND = 1348.9222 ANGLE = 3681.7368 DIHED = 5400.5794 1-4 NB = 1816.2071 1-4 EEL = 24381.7916 VDWAALS = 52306.8726 EELEC = -485132.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 373349.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318002.2225 EKtot = 77994.2306 EPtot = -395996.4531 BOND = 1428.3366 ANGLE = 3744.2939 DIHED = 5409.6858 1-4 NB = 1762.3945 1-4 EEL = 24353.9459 VDWAALS = 52475.0019 EELEC = -485170.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 373350.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318004.2679 EKtot = 78132.9833 EPtot = -396137.2512 BOND = 1362.8976 ANGLE = 3694.5176 DIHED = 5408.7804 1-4 NB = 1788.3505 1-4 EEL = 24375.1927 VDWAALS = 52666.8908 EELEC = -485433.8808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 373351.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318003.0326 EKtot = 78021.0262 EPtot = -396024.0588 BOND = 1407.7299 ANGLE = 3719.1968 DIHED = 5393.9916 1-4 NB = 1775.6377 1-4 EEL = 24418.6863 VDWAALS = 52408.6801 EELEC = -485147.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 373352.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318003.0160 EKtot = 78351.4927 EPtot = -396354.5087 BOND = 1407.1208 ANGLE = 3691.0444 DIHED = 5419.1762 1-4 NB = 1789.3184 1-4 EEL = 24448.5621 VDWAALS = 52320.0622 EELEC = -485429.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 373353.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.3988 EKtot = 78200.6073 EPtot = -396205.0061 BOND = 1407.3622 ANGLE = 3680.0352 DIHED = 5375.2954 1-4 NB = 1788.4331 1-4 EEL = 24281.7338 VDWAALS = 52703.3352 EELEC = -485441.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 373354.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318004.6867 EKtot = 78064.0917 EPtot = -396068.7784 BOND = 1420.8979 ANGLE = 3644.2193 DIHED = 5395.9382 1-4 NB = 1805.2649 1-4 EEL = 24356.9954 VDWAALS = 52582.6441 EELEC = -485274.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 373355.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318003.8272 EKtot = 78209.0615 EPtot = -396212.8887 BOND = 1398.3166 ANGLE = 3714.5263 DIHED = 5436.5203 1-4 NB = 1813.4732 1-4 EEL = 24372.0301 VDWAALS = 52338.6741 EELEC = -485286.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 373356.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318002.3849 EKtot = 78135.7769 EPtot = -396138.1618 BOND = 1418.5325 ANGLE = 3716.5345 DIHED = 5411.1337 1-4 NB = 1781.8977 1-4 EEL = 24341.1675 VDWAALS = 52339.4134 EELEC = -485146.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 373357.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318004.3033 EKtot = 78455.0070 EPtot = -396459.3103 BOND = 1388.9951 ANGLE = 3667.4420 DIHED = 5381.3815 1-4 NB = 1803.9443 1-4 EEL = 24390.2732 VDWAALS = 52543.5675 EELEC = -485634.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 373358.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318003.5304 EKtot = 78082.1374 EPtot = -396085.6678 BOND = 1396.8565 ANGLE = 3651.7480 DIHED = 5426.5085 1-4 NB = 1829.0912 1-4 EEL = 24308.4503 VDWAALS = 52201.3500 EELEC = -484899.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 373359.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318002.4436 EKtot = 77896.9685 EPtot = -395899.4121 BOND = 1375.2689 ANGLE = 3763.1904 DIHED = 5395.2428 1-4 NB = 1778.4597 1-4 EEL = 24351.9006 VDWAALS = 52218.1791 EELEC = -484781.6537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 373360.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318002.5594 EKtot = 78139.3691 EPtot = -396141.9285 BOND = 1391.9186 ANGLE = 3638.3561 DIHED = 5411.3254 1-4 NB = 1809.0019 1-4 EEL = 24387.3397 VDWAALS = 52218.2770 EELEC = -484998.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 373361.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318003.2360 EKtot = 78005.6287 EPtot = -396008.8648 BOND = 1411.5133 ANGLE = 3639.3491 DIHED = 5436.8197 1-4 NB = 1807.6545 1-4 EEL = 24386.1143 VDWAALS = 52359.8762 EELEC = -485050.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 373362.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318002.1654 EKtot = 78082.1986 EPtot = -396084.3640 BOND = 1370.7739 ANGLE = 3693.0595 DIHED = 5400.4372 1-4 NB = 1809.2921 1-4 EEL = 24353.3125 VDWAALS = 52186.8307 EELEC = -484898.0699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 373363.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318005.0729 EKtot = 78383.7310 EPtot = -396388.8039 BOND = 1343.6573 ANGLE = 3672.4605 DIHED = 5454.0698 1-4 NB = 1790.7437 1-4 EEL = 24441.8448 VDWAALS = 52733.0274 EELEC = -485824.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 373364.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318002.6844 EKtot = 77848.5646 EPtot = -395851.2490 BOND = 1407.5519 ANGLE = 3620.2632 DIHED = 5415.7322 1-4 NB = 1814.6274 1-4 EEL = 24420.6346 VDWAALS = 52639.3666 EELEC = -485169.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 373365.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318003.6525 EKtot = 78198.5078 EPtot = -396202.1603 BOND = 1373.6570 ANGLE = 3708.2835 DIHED = 5412.5287 1-4 NB = 1778.7693 1-4 EEL = 24317.6189 VDWAALS = 52341.5129 EELEC = -485134.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 373366.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318001.5852 EKtot = 78088.2504 EPtot = -396089.8356 BOND = 1423.6241 ANGLE = 3668.2723 DIHED = 5455.4599 1-4 NB = 1814.8938 1-4 EEL = 24368.6945 VDWAALS = 52700.4268 EELEC = -485521.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 373367.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318003.7728 EKtot = 78190.5860 EPtot = -396194.3587 BOND = 1429.2006 ANGLE = 3691.7801 DIHED = 5440.4911 1-4 NB = 1796.0912 1-4 EEL = 24407.2933 VDWAALS = 52787.3915 EELEC = -485746.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 373368.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318002.2787 EKtot = 78295.1854 EPtot = -396297.4640 BOND = 1396.8156 ANGLE = 3764.9334 DIHED = 5382.1056 1-4 NB = 1785.8569 1-4 EEL = 24351.1622 VDWAALS = 52270.2895 EELEC = -485248.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 373369.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318004.4480 EKtot = 78312.1978 EPtot = -396316.6458 BOND = 1380.8046 ANGLE = 3704.3782 DIHED = 5465.6273 1-4 NB = 1811.6165 1-4 EEL = 24386.1218 VDWAALS = 52248.9952 EELEC = -485314.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 373370.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318002.9779 EKtot = 77958.4500 EPtot = -395961.4279 BOND = 1455.4410 ANGLE = 3663.3515 DIHED = 5449.4511 1-4 NB = 1777.5553 1-4 EEL = 24393.6281 VDWAALS = 52820.1893 EELEC = -485521.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 373371.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318001.8656 EKtot = 78187.4637 EPtot = -396189.3293 BOND = 1378.8984 ANGLE = 3679.2577 DIHED = 5378.2432 1-4 NB = 1789.2372 1-4 EEL = 24425.6246 VDWAALS = 53068.7335 EELEC = -485909.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 373372.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318002.0169 EKtot = 78052.0556 EPtot = -396054.0725 BOND = 1434.6172 ANGLE = 3712.9506 DIHED = 5411.0088 1-4 NB = 1763.7622 1-4 EEL = 24366.4604 VDWAALS = 52644.1510 EELEC = -485387.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 373373.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -318002.7615 EKtot = 78626.1220 EPtot = -396628.8835 BOND = 1334.8291 ANGLE = 3648.9122 DIHED = 5433.8005 1-4 NB = 1800.4187 1-4 EEL = 24409.6032 VDWAALS = 52843.3249 EELEC = -486099.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 373374.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318004.3324 EKtot = 78161.0782 EPtot = -396165.4106 BOND = 1336.7117 ANGLE = 3673.2718 DIHED = 5404.5939 1-4 NB = 1800.3761 1-4 EEL = 24349.4726 VDWAALS = 52722.7544 EELEC = -485452.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 373375.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318001.1760 EKtot = 77872.6407 EPtot = -395873.8167 BOND = 1394.5159 ANGLE = 3637.9735 DIHED = 5410.8803 1-4 NB = 1772.5795 1-4 EEL = 24377.2080 VDWAALS = 52588.5228 EELEC = -485055.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 373376.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318002.4797 EKtot = 78139.2756 EPtot = -396141.7553 BOND = 1384.0221 ANGLE = 3638.2371 DIHED = 5443.3724 1-4 NB = 1806.4722 1-4 EEL = 24373.5606 VDWAALS = 52657.3465 EELEC = -485444.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 373377.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318001.9521 EKtot = 78078.8213 EPtot = -396080.7734 BOND = 1377.0033 ANGLE = 3665.7879 DIHED = 5432.0240 1-4 NB = 1786.7589 1-4 EEL = 24329.7599 VDWAALS = 52820.4253 EELEC = -485492.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 373378.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318004.0507 EKtot = 78391.2591 EPtot = -396395.3098 BOND = 1360.6767 ANGLE = 3698.8559 DIHED = 5387.4899 1-4 NB = 1823.0750 1-4 EEL = 24420.2245 VDWAALS = 52708.8855 EELEC = -485794.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 373379.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318003.8165 EKtot = 77849.2435 EPtot = -395853.0601 BOND = 1346.4672 ANGLE = 3674.2804 DIHED = 5412.7676 1-4 NB = 1816.7355 1-4 EEL = 24412.6386 VDWAALS = 52126.8131 EELEC = -484642.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 373380.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318004.1725 EKtot = 77981.0920 EPtot = -395985.2645 BOND = 1379.3635 ANGLE = 3673.6180 DIHED = 5417.4813 1-4 NB = 1789.7465 1-4 EEL = 24415.2830 VDWAALS = 52596.8072 EELEC = -485257.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 373381.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318003.0182 EKtot = 78117.0277 EPtot = -396120.0458 BOND = 1366.0085 ANGLE = 3704.4761 DIHED = 5419.4146 1-4 NB = 1806.5005 1-4 EEL = 24412.9470 VDWAALS = 52625.5452 EELEC = -485454.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 373382.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318002.1298 EKtot = 77900.2711 EPtot = -395902.4009 BOND = 1410.9118 ANGLE = 3685.3979 DIHED = 5418.1469 1-4 NB = 1785.4470 1-4 EEL = 24379.9268 VDWAALS = 52875.5999 EELEC = -485457.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 373383.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318004.5861 EKtot = 78029.3324 EPtot = -396033.9186 BOND = 1367.6386 ANGLE = 3676.1337 DIHED = 5433.7739 1-4 NB = 1808.3342 1-4 EEL = 24402.0650 VDWAALS = 52480.7052 EELEC = -485202.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 373384.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318003.7326 EKtot = 78082.2620 EPtot = -396085.9945 BOND = 1416.0854 ANGLE = 3685.8936 DIHED = 5406.4348 1-4 NB = 1823.1124 1-4 EEL = 24375.2776 VDWAALS = 52972.1872 EELEC = -485764.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 373385.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318003.0695 EKtot = 77901.8320 EPtot = -395904.9015 BOND = 1394.1164 ANGLE = 3681.5433 DIHED = 5400.8755 1-4 NB = 1792.0610 1-4 EEL = 24380.7744 VDWAALS = 52509.4325 EELEC = -485063.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 373386.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318002.2187 EKtot = 78046.2577 EPtot = -396048.4763 BOND = 1415.8139 ANGLE = 3714.5392 DIHED = 5433.2108 1-4 NB = 1792.0069 1-4 EEL = 24308.0359 VDWAALS = 51887.8409 EELEC = -484599.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6511E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 373387.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318002.2478 EKtot = 78010.4026 EPtot = -396012.6504 BOND = 1401.2936 ANGLE = 3707.3944 DIHED = 5407.6347 1-4 NB = 1774.5620 1-4 EEL = 24287.9566 VDWAALS = 52638.3656 EELEC = -485229.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 373388.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318002.7109 EKtot = 78261.9076 EPtot = -396264.6185 BOND = 1360.4191 ANGLE = 3747.8012 DIHED = 5433.4115 1-4 NB = 1763.9471 1-4 EEL = 24295.8875 VDWAALS = 52679.7273 EELEC = -485545.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 373389.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318002.6523 EKtot = 77954.9630 EPtot = -395957.6153 BOND = 1334.0734 ANGLE = 3717.4005 DIHED = 5468.9033 1-4 NB = 1782.6446 1-4 EEL = 24244.3438 VDWAALS = 52057.4026 EELEC = -484562.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 373390.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318003.5624 EKtot = 78099.6424 EPtot = -396103.2048 BOND = 1360.2334 ANGLE = 3702.0788 DIHED = 5427.8121 1-4 NB = 1804.7460 1-4 EEL = 24347.4962 VDWAALS = 52399.2896 EELEC = -485144.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 373391.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318002.0673 EKtot = 77971.6988 EPtot = -395973.7661 BOND = 1372.9545 ANGLE = 3712.4279 DIHED = 5424.3945 1-4 NB = 1815.0764 1-4 EEL = 24309.3646 VDWAALS = 52090.1664 EELEC = -484698.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 373392.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318002.0475 EKtot = 78015.3893 EPtot = -396017.4367 BOND = 1414.5968 ANGLE = 3739.9857 DIHED = 5389.8708 1-4 NB = 1800.5553 1-4 EEL = 24297.0537 VDWAALS = 52141.6049 EELEC = -484801.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 373393.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318002.7371 EKtot = 78001.8134 EPtot = -396004.5505 BOND = 1400.0555 ANGLE = 3659.9761 DIHED = 5432.4038 1-4 NB = 1803.1665 1-4 EEL = 24360.7792 VDWAALS = 52845.0250 EELEC = -485505.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 373394.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318003.6818 EKtot = 78220.9581 EPtot = -396224.6399 BOND = 1431.9619 ANGLE = 3632.8332 DIHED = 5384.1594 1-4 NB = 1779.1153 1-4 EEL = 24367.5285 VDWAALS = 52156.8583 EELEC = -484977.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 373395.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318003.5642 EKtot = 78166.7900 EPtot = -396170.3542 BOND = 1450.0033 ANGLE = 3682.5902 DIHED = 5419.7627 1-4 NB = 1800.3380 1-4 EEL = 24385.9360 VDWAALS = 52563.0439 EELEC = -485472.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 373396.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318003.7808 EKtot = 77842.2973 EPtot = -395846.0781 BOND = 1446.8821 ANGLE = 3594.1226 DIHED = 5468.3780 1-4 NB = 1802.7954 1-4 EEL = 24365.2263 VDWAALS = 52663.7934 EELEC = -485187.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 373397.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318002.6316 EKtot = 78068.4664 EPtot = -396071.0980 BOND = 1367.7859 ANGLE = 3738.8975 DIHED = 5449.1350 1-4 NB = 1804.3698 1-4 EEL = 24331.5898 VDWAALS = 52089.3636 EELEC = -484852.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 373398.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318004.7532 EKtot = 78304.7120 EPtot = -396309.4652 BOND = 1411.1631 ANGLE = 3647.2784 DIHED = 5467.7318 1-4 NB = 1816.7520 1-4 EEL = 24373.4784 VDWAALS = 52533.4197 EELEC = -485559.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 373399.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318002.5181 EKtot = 78061.7860 EPtot = -396064.3041 BOND = 1426.6999 ANGLE = 3704.7834 DIHED = 5424.1648 1-4 NB = 1760.6138 1-4 EEL = 24260.1473 VDWAALS = 52326.7053 EELEC = -484967.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 373400.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318003.9584 EKtot = 78382.1691 EPtot = -396386.1275 BOND = 1446.3006 ANGLE = 3654.7708 DIHED = 5444.5731 1-4 NB = 1761.7545 1-4 EEL = 24307.8270 VDWAALS = 52728.7239 EELEC = -485730.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 373401.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318001.9953 EKtot = 77720.4716 EPtot = -395722.4669 BOND = 1441.3182 ANGLE = 3673.4415 DIHED = 5437.1055 1-4 NB = 1768.2082 1-4 EEL = 24291.1662 VDWAALS = 51805.6062 EELEC = -484139.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 373402.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318002.3335 EKtot = 77972.9776 EPtot = -395975.3111 BOND = 1391.4335 ANGLE = 3737.0461 DIHED = 5396.5748 1-4 NB = 1804.4428 1-4 EEL = 24324.2838 VDWAALS = 52640.7845 EELEC = -485269.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 373403.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318001.4317 EKtot = 78002.8294 EPtot = -396004.2611 BOND = 1374.1872 ANGLE = 3683.2685 DIHED = 5416.4282 1-4 NB = 1797.4616 1-4 EEL = 24274.0574 VDWAALS = 52045.1110 EELEC = -484594.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 373404.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318002.1963 EKtot = 78028.5574 EPtot = -396030.7537 BOND = 1410.4341 ANGLE = 3630.2848 DIHED = 5458.8685 1-4 NB = 1771.6578 1-4 EEL = 24317.1851 VDWAALS = 52730.7808 EELEC = -485349.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 373405.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318001.6488 EKtot = 77731.7506 EPtot = -395733.3994 BOND = 1375.2311 ANGLE = 3706.2729 DIHED = 5368.4415 1-4 NB = 1786.0816 1-4 EEL = 24255.0141 VDWAALS = 52207.8069 EELEC = -484432.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 373406.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318003.8026 EKtot = 78231.0896 EPtot = -396234.8922 BOND = 1373.8474 ANGLE = 3707.4284 DIHED = 5414.9981 1-4 NB = 1809.2225 1-4 EEL = 24327.5659 VDWAALS = 52933.4098 EELEC = -485801.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 373407.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318002.9235 EKtot = 77779.6849 EPtot = -395782.6085 BOND = 1412.4220 ANGLE = 3715.5541 DIHED = 5360.1482 1-4 NB = 1786.2212 1-4 EEL = 24369.5423 VDWAALS = 52574.1011 EELEC = -485000.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 373408.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318001.9048 EKtot = 78226.3905 EPtot = -396228.2953 BOND = 1392.9415 ANGLE = 3701.3531 DIHED = 5423.2220 1-4 NB = 1778.7030 1-4 EEL = 24317.4662 VDWAALS = 52224.8521 EELEC = -485066.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 373409.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318002.3767 EKtot = 78429.4141 EPtot = -396431.7907 BOND = 1433.0395 ANGLE = 3692.9890 DIHED = 5382.8345 1-4 NB = 1802.7077 1-4 EEL = 24298.9582 VDWAALS = 52362.6729 EELEC = -485404.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 373410.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318003.1506 EKtot = 78194.8742 EPtot = -396198.0247 BOND = 1389.5015 ANGLE = 3693.1258 DIHED = 5390.8219 1-4 NB = 1789.8339 1-4 EEL = 24287.1236 VDWAALS = 51994.4736 EELEC = -484742.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 373411.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318003.6313 EKtot = 78306.5616 EPtot = -396310.1929 BOND = 1421.4752 ANGLE = 3629.6717 DIHED = 5370.0118 1-4 NB = 1774.4328 1-4 EEL = 24330.5990 VDWAALS = 52357.6926 EELEC = -485194.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 373412.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318003.7289 EKtot = 78027.6940 EPtot = -396031.4229 BOND = 1365.7398 ANGLE = 3792.4984 DIHED = 5424.9652 1-4 NB = 1790.4458 1-4 EEL = 24340.1880 VDWAALS = 53088.5231 EELEC = -485833.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 373413.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318004.1176 EKtot = 78104.8411 EPtot = -396108.9587 BOND = 1386.0103 ANGLE = 3602.7217 DIHED = 5373.5040 1-4 NB = 1833.8723 1-4 EEL = 24350.5467 VDWAALS = 52326.3343 EELEC = -484981.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 373414.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318004.2005 EKtot = 78356.2188 EPtot = -396360.4193 BOND = 1383.5777 ANGLE = 3724.0258 DIHED = 5367.5757 1-4 NB = 1754.9568 1-4 EEL = 24281.2793 VDWAALS = 52559.4930 EELEC = -485431.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 373415.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318002.8134 EKtot = 77980.4946 EPtot = -395983.3079 BOND = 1368.0267 ANGLE = 3676.2569 DIHED = 5343.3044 1-4 NB = 1797.0946 1-4 EEL = 24309.7786 VDWAALS = 52506.1232 EELEC = -484983.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 373416.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318002.8223 EKtot = 78012.4274 EPtot = -396015.2498 BOND = 1337.5349 ANGLE = 3686.8490 DIHED = 5410.3663 1-4 NB = 1789.3137 1-4 EEL = 24293.7880 VDWAALS = 52204.4557 EELEC = -484737.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 373417.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318003.7490 EKtot = 78506.2281 EPtot = -396509.9771 BOND = 1433.2277 ANGLE = 3641.0411 DIHED = 5396.6829 1-4 NB = 1767.4628 1-4 EEL = 24328.2744 VDWAALS = 52446.4287 EELEC = -485523.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 373418.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318004.5892 EKtot = 78045.4471 EPtot = -396050.0363 BOND = 1421.4242 ANGLE = 3704.8656 DIHED = 5402.0111 1-4 NB = 1783.0189 1-4 EEL = 24409.9677 VDWAALS = 51887.4385 EELEC = -484658.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 373419.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318003.7333 EKtot = 78079.7571 EPtot = -396083.4904 BOND = 1379.6425 ANGLE = 3736.1253 DIHED = 5379.1358 1-4 NB = 1816.6351 1-4 EEL = 24350.9168 VDWAALS = 52167.5398 EELEC = -484913.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 373420.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318004.0677 EKtot = 78008.8807 EPtot = -396012.9484 BOND = 1356.0578 ANGLE = 3698.8679 DIHED = 5401.8606 1-4 NB = 1800.9366 1-4 EEL = 24310.2284 VDWAALS = 52572.1349 EELEC = -485153.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 373421.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318002.3337 EKtot = 77979.7226 EPtot = -395982.0563 BOND = 1373.9907 ANGLE = 3685.8862 DIHED = 5413.9254 1-4 NB = 1782.5587 1-4 EEL = 24310.8360 VDWAALS = 52369.5747 EELEC = -484918.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 373422.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318003.1912 EKtot = 78293.8167 EPtot = -396297.0079 BOND = 1375.8781 ANGLE = 3663.3988 DIHED = 5394.0801 1-4 NB = 1781.1108 1-4 EEL = 24350.0747 VDWAALS = 52798.4262 EELEC = -485659.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 373423.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318003.3224 EKtot = 78379.7625 EPtot = -396383.0849 BOND = 1401.4480 ANGLE = 3667.4738 DIHED = 5435.3418 1-4 NB = 1786.3044 1-4 EEL = 24291.5301 VDWAALS = 52164.5179 EELEC = -485129.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 373424.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318002.4579 EKtot = 78215.9481 EPtot = -396218.4060 BOND = 1360.2697 ANGLE = 3739.6769 DIHED = 5431.3957 1-4 NB = 1813.1631 1-4 EEL = 24331.8030 VDWAALS = 52097.7023 EELEC = -484992.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 373425.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318003.9975 EKtot = 77981.7510 EPtot = -395985.7484 BOND = 1427.5855 ANGLE = 3655.1831 DIHED = 5421.4456 1-4 NB = 1780.1716 1-4 EEL = 24301.1418 VDWAALS = 52043.9739 EELEC = -484615.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 373426.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318003.3907 EKtot = 78172.9861 EPtot = -396176.3768 BOND = 1343.5160 ANGLE = 3754.1768 DIHED = 5389.7573 1-4 NB = 1788.0380 1-4 EEL = 24334.0535 VDWAALS = 52058.6335 EELEC = -484844.5519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 373427.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318002.3263 EKtot = 78145.3092 EPtot = -396147.6355 BOND = 1376.9683 ANGLE = 3631.9821 DIHED = 5392.0640 1-4 NB = 1804.5154 1-4 EEL = 24387.3109 VDWAALS = 52203.5800 EELEC = -484944.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 373428.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318002.0095 EKtot = 77778.0803 EPtot = -395780.0898 BOND = 1387.4366 ANGLE = 3640.6339 DIHED = 5368.7161 1-4 NB = 1820.9758 1-4 EEL = 24351.0200 VDWAALS = 52213.6107 EELEC = -484562.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 373429.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318002.3983 EKtot = 78189.2272 EPtot = -396191.6255 BOND = 1344.2402 ANGLE = 3645.4272 DIHED = 5405.8021 1-4 NB = 1808.3028 1-4 EEL = 24347.0954 VDWAALS = 52618.1052 EELEC = -485360.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 373430.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318002.7044 EKtot = 78304.8733 EPtot = -396307.5777 BOND = 1420.1017 ANGLE = 3664.8003 DIHED = 5369.0625 1-4 NB = 1799.7312 1-4 EEL = 24371.2885 VDWAALS = 52683.9802 EELEC = -485616.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 373431.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318004.5701 EKtot = 78455.7413 EPtot = -396460.3114 BOND = 1414.0271 ANGLE = 3691.1119 DIHED = 5420.7272 1-4 NB = 1780.3592 1-4 EEL = 24352.9358 VDWAALS = 52929.7027 EELEC = -486049.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 373432.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318003.3192 EKtot = 78044.2789 EPtot = -396047.5981 BOND = 1382.4300 ANGLE = 3785.1634 DIHED = 5367.3138 1-4 NB = 1801.3885 1-4 EEL = 24297.8199 VDWAALS = 51996.6614 EELEC = -484678.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 373433.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318004.4879 EKtot = 78346.9273 EPtot = -396351.4152 BOND = 1325.9224 ANGLE = 3772.2804 DIHED = 5421.2997 1-4 NB = 1802.5933 1-4 EEL = 24302.3113 VDWAALS = 52733.0828 EELEC = -485708.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 373434.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318002.8070 EKtot = 77988.9836 EPtot = -395991.7906 BOND = 1356.2205 ANGLE = 3769.0554 DIHED = 5422.8748 1-4 NB = 1815.2950 1-4 EEL = 24336.4602 VDWAALS = 52476.5093 EELEC = -485168.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 373435.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318003.2447 EKtot = 78018.0309 EPtot = -396021.2756 BOND = 1468.0765 ANGLE = 3793.1128 DIHED = 5435.7077 1-4 NB = 1766.5997 1-4 EEL = 24222.3835 VDWAALS = 52435.1608 EELEC = -485142.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 373436.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318003.1681 EKtot = 78191.2614 EPtot = -396194.4294 BOND = 1396.6597 ANGLE = 3705.4008 DIHED = 5440.4878 1-4 NB = 1801.4515 1-4 EEL = 24337.7114 VDWAALS = 52578.0428 EELEC = -485454.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 373437.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318003.6171 EKtot = 78259.5153 EPtot = -396263.1323 BOND = 1393.3859 ANGLE = 3712.5240 DIHED = 5422.2678 1-4 NB = 1779.7213 1-4 EEL = 24273.7854 VDWAALS = 52309.9990 EELEC = -485154.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 373438.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318004.1675 EKtot = 78139.4315 EPtot = -396143.5989 BOND = 1372.3800 ANGLE = 3685.6276 DIHED = 5388.3616 1-4 NB = 1804.6965 1-4 EEL = 24300.1112 VDWAALS = 52230.1457 EELEC = -484924.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6212E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 373439.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318004.3486 EKtot = 78298.9809 EPtot = -396303.3295 BOND = 1396.9971 ANGLE = 3691.6190 DIHED = 5442.8452 1-4 NB = 1818.7665 1-4 EEL = 24287.4064 VDWAALS = 52985.7048 EELEC = -485926.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 373440.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318002.6714 EKtot = 77981.7620 EPtot = -395984.4334 BOND = 1408.4545 ANGLE = 3693.3164 DIHED = 5403.6488 1-4 NB = 1795.5853 1-4 EEL = 24230.3678 VDWAALS = 52214.7184 EELEC = -484730.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 373441.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318004.1500 EKtot = 78229.2089 EPtot = -396233.3588 BOND = 1387.4096 ANGLE = 3637.0476 DIHED = 5416.1936 1-4 NB = 1780.6436 1-4 EEL = 24344.0882 VDWAALS = 52690.3704 EELEC = -485489.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 373442.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318004.8853 EKtot = 78423.0428 EPtot = -396427.9281 BOND = 1359.5561 ANGLE = 3727.0910 DIHED = 5402.5187 1-4 NB = 1781.3629 1-4 EEL = 24347.4203 VDWAALS = 52480.9964 EELEC = -485526.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 373443.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318002.5542 EKtot = 78003.6528 EPtot = -396006.2071 BOND = 1437.0869 ANGLE = 3679.7383 DIHED = 5388.7806 1-4 NB = 1780.9112 1-4 EEL = 24301.7916 VDWAALS = 52592.8880 EELEC = -485187.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 373444.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318003.4794 EKtot = 78151.8416 EPtot = -396155.3210 BOND = 1419.7765 ANGLE = 3710.4046 DIHED = 5393.6493 1-4 NB = 1798.3868 1-4 EEL = 24377.5326 VDWAALS = 51399.8486 EELEC = -484254.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 373445.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318003.4007 EKtot = 78210.5581 EPtot = -396213.9588 BOND = 1394.6176 ANGLE = 3746.1717 DIHED = 5381.9709 1-4 NB = 1792.9889 1-4 EEL = 24360.7101 VDWAALS = 52598.7372 EELEC = -485489.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 373446.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318005.0243 EKtot = 78201.4328 EPtot = -396206.4571 BOND = 1377.7625 ANGLE = 3736.4153 DIHED = 5392.0422 1-4 NB = 1805.6118 1-4 EEL = 24364.2182 VDWAALS = 52408.9443 EELEC = -485291.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 373447.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318003.0812 EKtot = 77764.5246 EPtot = -395767.6059 BOND = 1426.0503 ANGLE = 3588.8528 DIHED = 5388.8065 1-4 NB = 1786.6977 1-4 EEL = 24380.9504 VDWAALS = 52356.8365 EELEC = -484695.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 373448.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318004.6912 EKtot = 78202.0989 EPtot = -396206.7901 BOND = 1406.4883 ANGLE = 3675.4316 DIHED = 5379.6679 1-4 NB = 1813.6162 1-4 EEL = 24312.1593 VDWAALS = 52395.1269 EELEC = -485189.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 373449.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318004.9742 EKtot = 77919.5001 EPtot = -395924.4743 BOND = 1400.8279 ANGLE = 3697.6510 DIHED = 5406.9012 1-4 NB = 1773.9177 1-4 EEL = 24343.4706 VDWAALS = 52490.1648 EELEC = -485037.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 373450.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318002.0450 EKtot = 77742.2593 EPtot = -395744.3043 BOND = 1446.9375 ANGLE = 3737.9669 DIHED = 5393.8678 1-4 NB = 1796.2928 1-4 EEL = 24363.7369 VDWAALS = 52069.5094 EELEC = -484552.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 373451.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318004.8424 EKtot = 78234.0198 EPtot = -396238.8622 BOND = 1403.5808 ANGLE = 3703.6302 DIHED = 5413.8795 1-4 NB = 1804.4348 1-4 EEL = 24300.0029 VDWAALS = 51927.6455 EELEC = -484792.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 373452.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318003.5395 EKtot = 78324.5638 EPtot = -396328.1033 BOND = 1400.8290 ANGLE = 3662.6966 DIHED = 5440.2213 1-4 NB = 1777.4077 1-4 EEL = 24284.3945 VDWAALS = 52380.0937 EELEC = -485273.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 373453.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318002.4771 EKtot = 78082.7802 EPtot = -396085.2573 BOND = 1380.6641 ANGLE = 3648.6244 DIHED = 5362.0669 1-4 NB = 1806.9150 1-4 EEL = 24394.6668 VDWAALS = 52355.1194 EELEC = -485033.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 373454.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318002.8509 EKtot = 78000.0169 EPtot = -396002.8679 BOND = 1423.6363 ANGLE = 3704.8064 DIHED = 5436.6259 1-4 NB = 1761.2541 1-4 EEL = 24286.1805 VDWAALS = 51856.6425 EELEC = -484472.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 373455.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318004.3598 EKtot = 78384.3890 EPtot = -396388.7488 BOND = 1404.9687 ANGLE = 3631.8576 DIHED = 5390.9465 1-4 NB = 1769.5453 1-4 EEL = 24245.1549 VDWAALS = 52991.8023 EELEC = -485823.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 373456.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318003.5220 EKtot = 78029.8864 EPtot = -396033.4084 BOND = 1364.0105 ANGLE = 3691.7087 DIHED = 5370.2188 1-4 NB = 1794.0868 1-4 EEL = 24314.4587 VDWAALS = 52015.3969 EELEC = -484583.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 373457.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318002.3602 EKtot = 78088.1204 EPtot = -396090.4806 BOND = 1401.4830 ANGLE = 3650.2386 DIHED = 5424.9478 1-4 NB = 1834.8058 1-4 EEL = 24360.3723 VDWAALS = 52185.2081 EELEC = -484947.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 373458.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318002.4784 EKtot = 77999.3679 EPtot = -396001.8463 BOND = 1388.8251 ANGLE = 3706.0660 DIHED = 5347.7690 1-4 NB = 1769.6676 1-4 EEL = 24297.3784 VDWAALS = 52132.8053 EELEC = -484644.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 373459.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318002.0457 EKtot = 78071.5153 EPtot = -396073.5610 BOND = 1366.1505 ANGLE = 3719.4822 DIHED = 5378.7052 1-4 NB = 1784.7759 1-4 EEL = 24263.4496 VDWAALS = 52445.5374 EELEC = -485031.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 373460.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318004.7612 EKtot = 78098.6839 EPtot = -396103.4451 BOND = 1371.2245 ANGLE = 3679.1477 DIHED = 5387.5452 1-4 NB = 1839.6437 1-4 EEL = 24343.7494 VDWAALS = 52432.9192 EELEC = -485157.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 373461.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318003.8117 EKtot = 78084.2276 EPtot = -396088.0393 BOND = 1403.3836 ANGLE = 3686.7869 DIHED = 5364.7284 1-4 NB = 1784.8175 1-4 EEL = 24280.8310 VDWAALS = 52235.2953 EELEC = -484843.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 373462.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318004.6470 EKtot = 78249.8168 EPtot = -396254.4638 BOND = 1390.1183 ANGLE = 3709.8496 DIHED = 5420.9774 1-4 NB = 1769.9028 1-4 EEL = 24323.6197 VDWAALS = 52787.9838 EELEC = -485656.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 373463.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318003.4413 EKtot = 77857.8767 EPtot = -395861.3181 BOND = 1442.1760 ANGLE = 3610.0430 DIHED = 5394.1168 1-4 NB = 1811.3348 1-4 EEL = 24327.0621 VDWAALS = 52203.8395 EELEC = -484649.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 373464.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318003.6761 EKtot = 78330.1969 EPtot = -396333.8730 BOND = 1355.3110 ANGLE = 3749.3043 DIHED = 5389.4180 1-4 NB = 1766.9285 1-4 EEL = 24333.5455 VDWAALS = 52333.3011 EELEC = -485261.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 373465.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318002.7389 EKtot = 78064.6969 EPtot = -396067.4358 BOND = 1375.8447 ANGLE = 3683.7881 DIHED = 5416.0156 1-4 NB = 1783.7653 1-4 EEL = 24316.3787 VDWAALS = 52446.3431 EELEC = -485089.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 373466.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318003.2251 EKtot = 77836.0606 EPtot = -395839.2858 BOND = 1390.6288 ANGLE = 3602.6838 DIHED = 5451.2304 1-4 NB = 1823.4170 1-4 EEL = 24348.2868 VDWAALS = 52430.6110 EELEC = -484886.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 373467.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318003.6885 EKtot = 78186.2354 EPtot = -396189.9239 BOND = 1420.1660 ANGLE = 3626.6288 DIHED = 5383.5754 1-4 NB = 1775.9299 1-4 EEL = 24372.7818 VDWAALS = 51709.5772 EELEC = -484478.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 373468.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318003.7151 EKtot = 78099.8238 EPtot = -396103.5389 BOND = 1404.3953 ANGLE = 3652.5752 DIHED = 5446.2811 1-4 NB = 1803.8739 1-4 EEL = 24371.8486 VDWAALS = 52255.3730 EELEC = -485037.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 373469.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318001.7896 EKtot = 77919.0422 EPtot = -395920.8318 BOND = 1349.7979 ANGLE = 3701.5792 DIHED = 5430.6300 1-4 NB = 1781.7173 1-4 EEL = 24322.3516 VDWAALS = 52509.5402 EELEC = -485016.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 373470.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318002.0405 EKtot = 77998.6747 EPtot = -396000.7151 BOND = 1362.9859 ANGLE = 3728.2823 DIHED = 5420.5658 1-4 NB = 1792.9789 1-4 EEL = 24327.2454 VDWAALS = 52877.0807 EELEC = -485509.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 373471.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318002.2920 EKtot = 78113.1969 EPtot = -396115.4889 BOND = 1341.7529 ANGLE = 3712.5599 DIHED = 5379.6168 1-4 NB = 1800.8910 1-4 EEL = 24332.5134 VDWAALS = 52395.0986 EELEC = -485077.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 373472.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318003.8884 EKtot = 78356.5425 EPtot = -396360.4309 BOND = 1405.8953 ANGLE = 3681.6218 DIHED = 5392.5374 1-4 NB = 1778.5755 1-4 EEL = 24338.2986 VDWAALS = 52443.4709 EELEC = -485400.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 373473.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318004.1540 EKtot = 78480.1772 EPtot = -396484.3313 BOND = 1367.8822 ANGLE = 3646.4899 DIHED = 5417.0012 1-4 NB = 1795.0188 1-4 EEL = 24301.1913 VDWAALS = 52676.5971 EELEC = -485688.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 373474.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318002.3939 EKtot = 77862.7778 EPtot = -395865.1717 BOND = 1398.6884 ANGLE = 3655.4464 DIHED = 5433.5195 1-4 NB = 1809.1605 1-4 EEL = 24353.7206 VDWAALS = 52487.0897 EELEC = -485002.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 373475.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318002.8094 EKtot = 78406.3849 EPtot = -396409.1943 BOND = 1398.4013 ANGLE = 3652.4518 DIHED = 5420.0264 1-4 NB = 1827.4405 1-4 EEL = 24307.2568 VDWAALS = 52595.8076 EELEC = -485610.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 373476.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318004.4299 EKtot = 78367.5702 EPtot = -396372.0001 BOND = 1365.9723 ANGLE = 3698.8867 DIHED = 5421.2651 1-4 NB = 1817.3519 1-4 EEL = 24329.6281 VDWAALS = 51792.2178 EELEC = -484797.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 373477.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318004.6850 EKtot = 78553.9372 EPtot = -396558.6222 BOND = 1387.3660 ANGLE = 3637.9577 DIHED = 5348.8736 1-4 NB = 1773.0093 1-4 EEL = 24385.4817 VDWAALS = 52274.8832 EELEC = -485366.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 373478.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318003.2624 EKtot = 77924.0969 EPtot = -395927.3593 BOND = 1402.6711 ANGLE = 3711.8099 DIHED = 5460.9568 1-4 NB = 1760.5449 1-4 EEL = 24303.9255 VDWAALS = 51950.4346 EELEC = -484517.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 373479.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318003.8740 EKtot = 78438.9071 EPtot = -396442.7811 BOND = 1401.0651 ANGLE = 3595.5626 DIHED = 5425.8229 1-4 NB = 1791.8216 1-4 EEL = 24336.7886 VDWAALS = 52771.0152 EELEC = -485764.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 373480.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318002.9355 EKtot = 78225.7544 EPtot = -396228.6899 BOND = 1386.5514 ANGLE = 3714.1639 DIHED = 5376.5464 1-4 NB = 1794.1226 1-4 EEL = 24287.4727 VDWAALS = 52480.8986 EELEC = -485268.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 373481.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318003.2081 EKtot = 78143.4570 EPtot = -396146.6651 BOND = 1409.4046 ANGLE = 3708.3124 DIHED = 5408.0700 1-4 NB = 1766.2915 1-4 EEL = 24272.0020 VDWAALS = 52808.3480 EELEC = -485519.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 373482.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318001.6492 EKtot = 78102.2112 EPtot = -396103.8604 BOND = 1396.4400 ANGLE = 3747.2350 DIHED = 5364.2091 1-4 NB = 1782.1182 1-4 EEL = 24328.8269 VDWAALS = 53024.0569 EELEC = -485746.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 373483.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318002.7148 EKtot = 77892.1223 EPtot = -395894.8371 BOND = 1397.7097 ANGLE = 3648.6824 DIHED = 5402.1741 1-4 NB = 1763.9026 1-4 EEL = 24347.0914 VDWAALS = 52023.5309 EELEC = -484477.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 373484.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318003.3227 EKtot = 78370.3681 EPtot = -396373.6908 BOND = 1363.5335 ANGLE = 3706.1198 DIHED = 5357.0011 1-4 NB = 1789.6905 1-4 EEL = 24269.0766 VDWAALS = 53168.6641 EELEC = -486027.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 373485.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318004.3265 EKtot = 78246.9570 EPtot = -396251.2835 BOND = 1346.4529 ANGLE = 3652.0952 DIHED = 5380.4366 1-4 NB = 1832.8397 1-4 EEL = 24365.6341 VDWAALS = 52242.6896 EELEC = -485071.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 373486.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318003.4658 EKtot = 77846.9766 EPtot = -395850.4425 BOND = 1388.6399 ANGLE = 3699.9893 DIHED = 5370.6607 1-4 NB = 1831.3817 1-4 EEL = 24323.6045 VDWAALS = 52297.8640 EELEC = -484762.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 373487.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318004.5910 EKtot = 78315.4372 EPtot = -396320.0282 BOND = 1431.9060 ANGLE = 3700.1723 DIHED = 5379.9754 1-4 NB = 1785.9525 1-4 EEL = 24338.3948 VDWAALS = 52964.9152 EELEC = -485921.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 373488.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318005.1646 EKtot = 78420.7197 EPtot = -396425.8843 BOND = 1375.4795 ANGLE = 3762.1855 DIHED = 5420.4250 1-4 NB = 1827.4087 1-4 EEL = 24371.7439 VDWAALS = 52127.9701 EELEC = -485311.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 373489.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318003.2172 EKtot = 77909.5631 EPtot = -395912.7803 BOND = 1413.7092 ANGLE = 3679.5377 DIHED = 5380.7632 1-4 NB = 1799.1891 1-4 EEL = 24327.7825 VDWAALS = 51606.5524 EELEC = -484120.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 373490.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318005.0149 EKtot = 78243.3873 EPtot = -396248.4022 BOND = 1402.4834 ANGLE = 3663.4179 DIHED = 5390.6228 1-4 NB = 1782.1895 1-4 EEL = 24337.5874 VDWAALS = 52333.6314 EELEC = -485158.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 373491.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318001.7481 EKtot = 77922.7095 EPtot = -395924.4576 BOND = 1393.1195 ANGLE = 3701.3009 DIHED = 5403.3318 1-4 NB = 1797.8832 1-4 EEL = 24385.4876 VDWAALS = 52318.2004 EELEC = -484923.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 373492.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318002.8147 EKtot = 77892.8042 EPtot = -395895.6188 BOND = 1394.1507 ANGLE = 3756.3071 DIHED = 5425.7110 1-4 NB = 1800.6812 1-4 EEL = 24315.9505 VDWAALS = 51934.8939 EELEC = -484523.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 373493.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318003.4596 EKtot = 78017.7085 EPtot = -396021.1681 BOND = 1369.2025 ANGLE = 3708.4568 DIHED = 5406.5880 1-4 NB = 1828.3575 1-4 EEL = 24398.0103 VDWAALS = 52174.7638 EELEC = -484906.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 373494.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318004.4288 EKtot = 78460.4606 EPtot = -396464.8894 BOND = 1342.5723 ANGLE = 3675.0090 DIHED = 5429.9151 1-4 NB = 1796.2575 1-4 EEL = 24308.0079 VDWAALS = 52560.0691 EELEC = -485576.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 373495.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318003.2632 EKtot = 78160.5451 EPtot = -396163.8083 BOND = 1403.5179 ANGLE = 3709.0082 DIHED = 5412.6499 1-4 NB = 1797.0596 1-4 EEL = 24401.8405 VDWAALS = 52914.1978 EELEC = -485802.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 373496.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318002.5947 EKtot = 77994.2544 EPtot = -395996.8491 BOND = 1431.1095 ANGLE = 3772.8709 DIHED = 5363.4561 1-4 NB = 1784.4977 1-4 EEL = 24371.6969 VDWAALS = 52325.1551 EELEC = -485045.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 373497.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318005.2268 EKtot = 78254.5408 EPtot = -396259.7676 BOND = 1405.4578 ANGLE = 3689.8546 DIHED = 5404.8993 1-4 NB = 1808.1941 1-4 EEL = 24359.0626 VDWAALS = 52504.9808 EELEC = -485432.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 373498.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318003.7617 EKtot = 78233.1247 EPtot = -396236.8864 BOND = 1412.5800 ANGLE = 3793.4696 DIHED = 5379.0915 1-4 NB = 1762.0573 1-4 EEL = 24280.7932 VDWAALS = 52121.0636 EELEC = -484985.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 373499.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.8560 EKtot = 78135.1603 EPtot = -396140.0163 BOND = 1354.2688 ANGLE = 3715.2127 DIHED = 5422.7416 1-4 NB = 1834.2179 1-4 EEL = 24364.4624 VDWAALS = 52406.8560 EELEC = -485237.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 373500.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318004.1055 EKtot = 78314.8987 EPtot = -396319.0041 BOND = 1377.6805 ANGLE = 3700.2162 DIHED = 5393.8915 1-4 NB = 1786.8674 1-4 EEL = 24327.3574 VDWAALS = 52227.3413 EELEC = -485132.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 373501.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318003.7844 EKtot = 78421.8551 EPtot = -396425.6395 BOND = 1404.4488 ANGLE = 3734.4038 DIHED = 5404.0672 1-4 NB = 1799.8783 1-4 EEL = 24368.8781 VDWAALS = 52594.3115 EELEC = -485731.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 373502.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318003.8869 EKtot = 78131.5573 EPtot = -396135.4443 BOND = 1392.3046 ANGLE = 3771.9259 DIHED = 5374.5986 1-4 NB = 1776.0057 1-4 EEL = 24340.6758 VDWAALS = 52192.9776 EELEC = -484983.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 373503.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318004.2534 EKtot = 78091.3071 EPtot = -396095.5605 BOND = 1420.3827 ANGLE = 3749.6350 DIHED = 5409.4899 1-4 NB = 1777.8581 1-4 EEL = 24307.5847 VDWAALS = 52681.7284 EELEC = -485442.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 373504.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318004.1553 EKtot = 78040.7422 EPtot = -396044.8975 BOND = 1358.9432 ANGLE = 3718.0255 DIHED = 5435.4673 1-4 NB = 1814.3023 1-4 EEL = 24424.3589 VDWAALS = 52207.5219 EELEC = -485003.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 373505.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318005.2582 EKtot = 78310.5910 EPtot = -396315.8492 BOND = 1423.2704 ANGLE = 3642.6563 DIHED = 5429.0970 1-4 NB = 1770.6295 1-4 EEL = 24375.7532 VDWAALS = 52461.3108 EELEC = -485418.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 373506.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318003.4262 EKtot = 78209.2187 EPtot = -396212.6449 BOND = 1363.6780 ANGLE = 3754.6418 DIHED = 5415.9944 1-4 NB = 1782.0781 1-4 EEL = 24404.9801 VDWAALS = 51821.3741 EELEC = -484755.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 373507.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318004.2381 EKtot = 78094.0835 EPtot = -396098.3216 BOND = 1362.4620 ANGLE = 3686.9864 DIHED = 5382.5399 1-4 NB = 1806.6057 1-4 EEL = 24407.1311 VDWAALS = 52548.6771 EELEC = -485292.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 373508.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318004.8171 EKtot = 78387.1970 EPtot = -396392.0141 BOND = 1410.9106 ANGLE = 3666.1369 DIHED = 5415.5503 1-4 NB = 1804.1709 1-4 EEL = 24323.1467 VDWAALS = 52302.0287 EELEC = -485313.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 373509.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318003.5412 EKtot = 78109.4536 EPtot = -396112.9948 BOND = 1462.2499 ANGLE = 3748.4363 DIHED = 5402.8943 1-4 NB = 1801.6843 1-4 EEL = 24281.3885 VDWAALS = 53112.6569 EELEC = -485922.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 373510.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318004.1670 EKtot = 77930.3480 EPtot = -395934.5150 BOND = 1387.7484 ANGLE = 3734.7034 DIHED = 5463.3803 1-4 NB = 1769.6469 1-4 EEL = 24308.9664 VDWAALS = 52135.8000 EELEC = -484734.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 373511.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318002.4069 EKtot = 78098.0117 EPtot = -396100.4186 BOND = 1435.8508 ANGLE = 3702.5888 DIHED = 5400.3421 1-4 NB = 1746.8685 1-4 EEL = 24263.7255 VDWAALS = 52007.3842 EELEC = -484657.1786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 373512.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318004.3559 EKtot = 77996.1219 EPtot = -396000.4778 BOND = 1397.7843 ANGLE = 3700.7054 DIHED = 5381.3532 1-4 NB = 1815.1292 1-4 EEL = 24359.3001 VDWAALS = 52338.9027 EELEC = -484993.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 373513.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318004.3721 EKtot = 78118.9554 EPtot = -396123.3275 BOND = 1406.1178 ANGLE = 3780.8131 DIHED = 5378.3226 1-4 NB = 1780.4717 1-4 EEL = 24281.7959 VDWAALS = 52356.0687 EELEC = -485106.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 373514.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318004.7700 EKtot = 78164.8404 EPtot = -396169.6105 BOND = 1354.2748 ANGLE = 3665.9221 DIHED = 5420.4300 1-4 NB = 1820.1940 1-4 EEL = 24359.1159 VDWAALS = 52128.3581 EELEC = -484917.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 373515.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318003.0948 EKtot = 78029.4088 EPtot = -396032.5036 BOND = 1376.9543 ANGLE = 3746.1239 DIHED = 5384.1099 1-4 NB = 1798.5791 1-4 EEL = 24356.1448 VDWAALS = 52748.2716 EELEC = -485442.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 373516.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318002.8111 EKtot = 77877.0714 EPtot = -395879.8825 BOND = 1369.7080 ANGLE = 3800.6816 DIHED = 5393.1001 1-4 NB = 1822.9524 1-4 EEL = 24355.0962 VDWAALS = 52104.1913 EELEC = -484725.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 373517.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318004.3903 EKtot = 78127.4889 EPtot = -396131.8792 BOND = 1387.0819 ANGLE = 3702.5541 DIHED = 5392.7481 1-4 NB = 1811.9929 1-4 EEL = 24295.8462 VDWAALS = 52539.5153 EELEC = -485261.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 373518.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318005.5770 EKtot = 78382.7389 EPtot = -396388.3158 BOND = 1389.5285 ANGLE = 3682.0921 DIHED = 5403.8872 1-4 NB = 1814.0858 1-4 EEL = 24325.2560 VDWAALS = 52134.4264 EELEC = -485137.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 373519.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318003.2474 EKtot = 78427.9941 EPtot = -396431.2415 BOND = 1391.1333 ANGLE = 3728.2416 DIHED = 5421.2005 1-4 NB = 1782.2248 1-4 EEL = 24344.3096 VDWAALS = 52065.5698 EELEC = -485163.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 373520.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318003.5431 EKtot = 78153.7246 EPtot = -396157.2678 BOND = 1359.4847 ANGLE = 3658.8182 DIHED = 5344.3896 1-4 NB = 1806.3662 1-4 EEL = 24331.0080 VDWAALS = 52739.7818 EELEC = -485397.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 373521.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318003.1607 EKtot = 78038.5694 EPtot = -396041.7301 BOND = 1389.4940 ANGLE = 3635.5234 DIHED = 5411.2332 1-4 NB = 1780.9323 1-4 EEL = 24368.4881 VDWAALS = 52629.3786 EELEC = -485256.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 373522.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318002.8277 EKtot = 78056.4867 EPtot = -396059.3144 BOND = 1410.4962 ANGLE = 3714.0596 DIHED = 5393.9863 1-4 NB = 1787.9466 1-4 EEL = 24308.6060 VDWAALS = 52375.5419 EELEC = -485049.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 373523.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318004.3834 EKtot = 78032.9820 EPtot = -396037.3654 BOND = 1455.1720 ANGLE = 3662.1409 DIHED = 5409.4211 1-4 NB = 1761.3661 1-4 EEL = 24248.5685 VDWAALS = 52651.4759 EELEC = -485225.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 373524.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318005.5804 EKtot = 78202.6024 EPtot = -396208.1828 BOND = 1366.7115 ANGLE = 3733.9490 DIHED = 5388.9936 1-4 NB = 1826.6932 1-4 EEL = 24321.3713 VDWAALS = 52574.6902 EELEC = -485420.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 373525.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318007.3245 EKtot = 78436.1708 EPtot = -396443.4953 BOND = 1386.0609 ANGLE = 3699.7368 DIHED = 5372.5000 1-4 NB = 1760.2389 1-4 EEL = 24300.9404 VDWAALS = 52436.6680 EELEC = -485399.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 373526.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318002.3351 EKtot = 78082.8131 EPtot = -396085.1482 BOND = 1403.6464 ANGLE = 3775.5107 DIHED = 5371.1629 1-4 NB = 1773.3375 1-4 EEL = 24268.2096 VDWAALS = 52579.5420 EELEC = -485256.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 373527.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318001.8858 EKtot = 77838.8580 EPtot = -395840.7438 BOND = 1416.8033 ANGLE = 3795.2289 DIHED = 5424.2250 1-4 NB = 1807.1159 1-4 EEL = 24320.8062 VDWAALS = 52119.4548 EELEC = -484724.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 373528.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318004.4936 EKtot = 78281.7757 EPtot = -396286.2693 BOND = 1365.5278 ANGLE = 3710.0208 DIHED = 5403.6439 1-4 NB = 1786.7553 1-4 EEL = 24330.7998 VDWAALS = 52052.9143 EELEC = -484935.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 373529.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318003.1540 EKtot = 78298.6213 EPtot = -396301.7753 BOND = 1410.1499 ANGLE = 3727.6442 DIHED = 5451.0695 1-4 NB = 1799.1660 1-4 EEL = 24324.1012 VDWAALS = 52349.9946 EELEC = -485363.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7484E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 373530.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318006.0094 EKtot = 78199.7721 EPtot = -396205.7815 BOND = 1441.2773 ANGLE = 3660.2943 DIHED = 5425.3052 1-4 NB = 1791.1130 1-4 EEL = 24367.9847 VDWAALS = 52220.2722 EELEC = -485112.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 373531.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318003.6872 EKtot = 77995.7925 EPtot = -395999.4797 BOND = 1405.8658 ANGLE = 3776.9917 DIHED = 5412.1277 1-4 NB = 1833.5449 1-4 EEL = 24295.2292 VDWAALS = 52460.9689 EELEC = -485184.2080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 373532.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318004.7167 EKtot = 78277.7895 EPtot = -396282.5062 BOND = 1391.9466 ANGLE = 3673.0522 DIHED = 5419.8888 1-4 NB = 1800.2414 1-4 EEL = 24359.0218 VDWAALS = 52602.1880 EELEC = -485528.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 373533.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318003.5082 EKtot = 78249.5281 EPtot = -396253.0363 BOND = 1393.3814 ANGLE = 3693.6214 DIHED = 5378.7262 1-4 NB = 1795.2946 1-4 EEL = 24402.7133 VDWAALS = 51782.5109 EELEC = -484699.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 373534.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.3531 EKtot = 78086.7726 EPtot = -396090.1258 BOND = 1487.3134 ANGLE = 3609.0003 DIHED = 5427.1924 1-4 NB = 1789.0460 1-4 EEL = 24372.2030 VDWAALS = 52102.9705 EELEC = -484877.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 373535.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318000.9600 EKtot = 77956.0724 EPtot = -395957.0324 BOND = 1423.4763 ANGLE = 3715.3118 DIHED = 5428.2832 1-4 NB = 1766.6194 1-4 EEL = 24358.7770 VDWAALS = 52464.5071 EELEC = -485114.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6963E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 373536.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318003.7168 EKtot = 78462.8040 EPtot = -396466.5209 BOND = 1337.4367 ANGLE = 3637.4958 DIHED = 5400.3951 1-4 NB = 1822.4854 1-4 EEL = 24431.0247 VDWAALS = 52149.4380 EELEC = -485244.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 373537.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318002.4258 EKtot = 78232.8034 EPtot = -396235.2293 BOND = 1373.1604 ANGLE = 3623.0087 DIHED = 5419.2919 1-4 NB = 1806.9665 1-4 EEL = 24421.2114 VDWAALS = 52415.2003 EELEC = -485294.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 373538.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318002.2880 EKtot = 78019.4235 EPtot = -396021.7115 BOND = 1383.1663 ANGLE = 3697.2351 DIHED = 5399.3754 1-4 NB = 1814.0670 1-4 EEL = 24351.5067 VDWAALS = 52246.4481 EELEC = -484913.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 373539.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318001.8402 EKtot = 77938.1281 EPtot = -395939.9682 BOND = 1368.9343 ANGLE = 3682.0133 DIHED = 5415.0215 1-4 NB = 1826.9139 1-4 EEL = 24368.1648 VDWAALS = 52525.7761 EELEC = -485126.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 373540.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318003.6083 EKtot = 77941.7615 EPtot = -395945.3698 BOND = 1362.8769 ANGLE = 3664.1185 DIHED = 5396.8339 1-4 NB = 1817.3750 1-4 EEL = 24353.1661 VDWAALS = 51823.3446 EELEC = -484363.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 373541.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318003.4671 EKtot = 78162.6506 EPtot = -396166.1178 BOND = 1387.0856 ANGLE = 3675.7949 DIHED = 5394.4422 1-4 NB = 1797.1227 1-4 EEL = 24356.7188 VDWAALS = 52441.2867 EELEC = -485218.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 373542.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318002.2658 EKtot = 78152.6974 EPtot = -396154.9632 BOND = 1407.8861 ANGLE = 3645.5616 DIHED = 5436.7888 1-4 NB = 1801.4662 1-4 EEL = 24347.1871 VDWAALS = 51941.7443 EELEC = -484735.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 373543.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318003.8385 EKtot = 78175.1313 EPtot = -396178.9699 BOND = 1359.8241 ANGLE = 3606.6950 DIHED = 5377.4479 1-4 NB = 1803.2060 1-4 EEL = 24325.4659 VDWAALS = 52931.7415 EELEC = -485583.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 373544.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318003.8609 EKtot = 77980.8657 EPtot = -395984.7267 BOND = 1374.9626 ANGLE = 3703.3222 DIHED = 5411.5941 1-4 NB = 1767.0349 1-4 EEL = 24260.4354 VDWAALS = 52408.2980 EELEC = -484910.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 373545.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318004.7688 EKtot = 78184.8909 EPtot = -396189.6598 BOND = 1379.5535 ANGLE = 3647.7338 DIHED = 5360.6730 1-4 NB = 1804.7398 1-4 EEL = 24397.7069 VDWAALS = 52369.6047 EELEC = -485149.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 373546.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318003.8469 EKtot = 78223.6266 EPtot = -396227.4736 BOND = 1315.6509 ANGLE = 3675.2891 DIHED = 5395.2365 1-4 NB = 1811.7060 1-4 EEL = 24353.7036 VDWAALS = 52553.3570 EELEC = -485332.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 373547.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318003.9745 EKtot = 78075.1937 EPtot = -396079.1682 BOND = 1381.7880 ANGLE = 3689.6976 DIHED = 5377.0608 1-4 NB = 1816.8627 1-4 EEL = 24410.5550 VDWAALS = 52423.5916 EELEC = -485178.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 373548.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318003.7462 EKtot = 78215.3438 EPtot = -396219.0900 BOND = 1317.2215 ANGLE = 3608.5418 DIHED = 5357.1306 1-4 NB = 1819.5084 1-4 EEL = 24401.6351 VDWAALS = 52359.4896 EELEC = -485082.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 373549.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318003.2480 EKtot = 78215.9209 EPtot = -396219.1689 BOND = 1382.0884 ANGLE = 3643.2250 DIHED = 5376.9491 1-4 NB = 1807.7747 1-4 EEL = 24278.5795 VDWAALS = 52476.9165 EELEC = -485184.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 373550.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318004.7301 EKtot = 78352.4200 EPtot = -396357.1502 BOND = 1404.2210 ANGLE = 3600.3223 DIHED = 5409.7387 1-4 NB = 1786.0250 1-4 EEL = 24333.4258 VDWAALS = 52713.5468 EELEC = -485604.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 373551.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318002.8307 EKtot = 78094.2705 EPtot = -396097.1013 BOND = 1401.9792 ANGLE = 3783.3101 DIHED = 5356.9325 1-4 NB = 1796.2014 1-4 EEL = 24334.7646 VDWAALS = 52374.0948 EELEC = -485144.3839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 373552.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318002.9405 EKtot = 78292.7905 EPtot = -396295.7310 BOND = 1399.7147 ANGLE = 3680.9765 DIHED = 5381.7626 1-4 NB = 1802.2321 1-4 EEL = 24346.2826 VDWAALS = 52015.6747 EELEC = -484922.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 373553.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318004.8177 EKtot = 78180.2094 EPtot = -396185.0270 BOND = 1388.3670 ANGLE = 3691.4801 DIHED = 5408.2607 1-4 NB = 1758.6306 1-4 EEL = 24290.3105 VDWAALS = 52718.8026 EELEC = -485440.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 373554.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318004.7863 EKtot = 78298.0110 EPtot = -396302.7973 BOND = 1359.0589 ANGLE = 3712.2639 DIHED = 5421.5763 1-4 NB = 1798.4910 1-4 EEL = 24280.7545 VDWAALS = 52561.0892 EELEC = -485436.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7920E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 373555.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318003.2028 EKtot = 78388.3829 EPtot = -396391.5857 BOND = 1394.4292 ANGLE = 3729.8709 DIHED = 5411.7825 1-4 NB = 1775.3192 1-4 EEL = 24278.0148 VDWAALS = 52614.4279 EELEC = -485595.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 373556.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318004.7571 EKtot = 78430.7943 EPtot = -396435.5515 BOND = 1408.4908 ANGLE = 3638.3398 DIHED = 5382.9368 1-4 NB = 1765.6126 1-4 EEL = 24296.4081 VDWAALS = 52441.6194 EELEC = -485368.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 373557.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318002.5430 EKtot = 77913.2322 EPtot = -395915.7751 BOND = 1397.6411 ANGLE = 3717.2156 DIHED = 5412.4343 1-4 NB = 1799.5630 1-4 EEL = 24366.4296 VDWAALS = 52748.6257 EELEC = -485357.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 373558.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318005.2344 EKtot = 78386.4195 EPtot = -396391.6539 BOND = 1407.0177 ANGLE = 3677.4401 DIHED = 5452.3715 1-4 NB = 1810.4205 1-4 EEL = 24349.2359 VDWAALS = 52273.1094 EELEC = -485361.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 373559.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318002.9719 EKtot = 77940.6670 EPtot = -395943.6388 BOND = 1372.8573 ANGLE = 3717.7047 DIHED = 5373.7109 1-4 NB = 1794.3616 1-4 EEL = 24376.9204 VDWAALS = 52170.8512 EELEC = -484750.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 373560.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318003.6606 EKtot = 78373.4239 EPtot = -396377.0845 BOND = 1401.1838 ANGLE = 3693.5228 DIHED = 5404.2503 1-4 NB = 1782.0622 1-4 EEL = 24313.0005 VDWAALS = 52754.1916 EELEC = -485725.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 373561.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318002.5230 EKtot = 78260.7651 EPtot = -396263.2880 BOND = 1392.0781 ANGLE = 3742.7093 DIHED = 5388.3363 1-4 NB = 1775.7481 1-4 EEL = 24262.8624 VDWAALS = 52823.5792 EELEC = -485648.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 373562.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318002.8597 EKtot = 78059.7115 EPtot = -396062.5713 BOND = 1360.8503 ANGLE = 3725.9616 DIHED = 5362.0176 1-4 NB = 1794.4221 1-4 EEL = 24421.5171 VDWAALS = 52560.2287 EELEC = -485287.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 373563.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318004.1286 EKtot = 78207.3226 EPtot = -396211.4513 BOND = 1384.5783 ANGLE = 3656.1606 DIHED = 5417.3633 1-4 NB = 1790.5406 1-4 EEL = 24353.8183 VDWAALS = 52206.7900 EELEC = -485020.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 373564.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318002.9763 EKtot = 78327.7750 EPtot = -396330.7513 BOND = 1343.8779 ANGLE = 3752.3861 DIHED = 5380.1764 1-4 NB = 1821.3853 1-4 EEL = 24389.5256 VDWAALS = 52089.0267 EELEC = -485107.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 373565.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318003.1246 EKtot = 77995.6777 EPtot = -395998.8023 BOND = 1382.6910 ANGLE = 3761.3169 DIHED = 5396.3012 1-4 NB = 1770.9169 1-4 EEL = 24304.5571 VDWAALS = 52756.2860 EELEC = -485370.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 373566.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318003.7778 EKtot = 77966.6150 EPtot = -395970.3928 BOND = 1391.3920 ANGLE = 3685.0538 DIHED = 5364.0730 1-4 NB = 1790.6600 1-4 EEL = 24397.2488 VDWAALS = 51739.4907 EELEC = -484338.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 373567.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318003.1784 EKtot = 78313.2031 EPtot = -396316.3815 BOND = 1379.2794 ANGLE = 3662.8087 DIHED = 5405.8136 1-4 NB = 1783.8998 1-4 EEL = 24434.5011 VDWAALS = 51989.7360 EELEC = -484972.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 373568.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318003.5642 EKtot = 78225.1937 EPtot = -396228.7579 BOND = 1398.0718 ANGLE = 3690.5870 DIHED = 5389.2449 1-4 NB = 1786.3832 1-4 EEL = 24330.4508 VDWAALS = 52522.8403 EELEC = -485346.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 373569.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318002.5558 EKtot = 78108.8800 EPtot = -396111.4357 BOND = 1408.3744 ANGLE = 3647.3854 DIHED = 5388.2864 1-4 NB = 1783.9976 1-4 EEL = 24308.5009 VDWAALS = 52650.6693 EELEC = -485298.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 373570.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318002.6027 EKtot = 78038.0387 EPtot = -396040.6414 BOND = 1333.4123 ANGLE = 3633.2204 DIHED = 5404.2499 1-4 NB = 1819.8430 1-4 EEL = 24421.6667 VDWAALS = 52482.5177 EELEC = -485135.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 373571.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318002.0637 EKtot = 77904.2825 EPtot = -395906.3462 BOND = 1390.6278 ANGLE = 3713.6305 DIHED = 5397.4198 1-4 NB = 1773.9627 1-4 EEL = 24287.6721 VDWAALS = 51994.4227 EELEC = -484464.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7369E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 373572.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318003.3358 EKtot = 78207.1875 EPtot = -396210.5234 BOND = 1373.4345 ANGLE = 3599.8914 DIHED = 5372.8409 1-4 NB = 1801.7629 1-4 EEL = 24310.5802 VDWAALS = 52367.1159 EELEC = -485036.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 373573.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318002.3397 EKtot = 78023.5007 EPtot = -396025.8404 BOND = 1403.9188 ANGLE = 3704.8757 DIHED = 5406.9012 1-4 NB = 1812.8934 1-4 EEL = 24286.3271 VDWAALS = 52785.5728 EELEC = -485426.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 373574.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318004.1561 EKtot = 78313.4479 EPtot = -396317.6039 BOND = 1433.8767 ANGLE = 3670.2229 DIHED = 5385.0737 1-4 NB = 1768.6773 1-4 EEL = 24330.8104 VDWAALS = 52773.6772 EELEC = -485679.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 373575.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318002.6092 EKtot = 78436.7395 EPtot = -396439.3488 BOND = 1400.7593 ANGLE = 3708.6196 DIHED = 5377.8936 1-4 NB = 1772.7058 1-4 EEL = 24244.8539 VDWAALS = 52825.2284 EELEC = -485769.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 373576.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318002.4837 EKtot = 78208.1090 EPtot = -396210.5928 BOND = 1399.0892 ANGLE = 3791.0221 DIHED = 5391.8022 1-4 NB = 1782.3337 1-4 EEL = 24297.7472 VDWAALS = 52904.7619 EELEC = -485777.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 373577.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318002.7956 EKtot = 78039.2882 EPtot = -396042.0838 BOND = 1393.0071 ANGLE = 3672.1322 DIHED = 5432.9273 1-4 NB = 1785.9364 1-4 EEL = 24299.8056 VDWAALS = 51874.3442 EELEC = -484500.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 373578.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318003.3925 EKtot = 78097.9380 EPtot = -396101.3305 BOND = 1406.8569 ANGLE = 3636.1122 DIHED = 5438.4710 1-4 NB = 1822.3548 1-4 EEL = 24302.0945 VDWAALS = 51471.5658 EELEC = -484178.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 373579.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318004.4292 EKtot = 78323.9997 EPtot = -396328.4289 BOND = 1337.8334 ANGLE = 3609.7857 DIHED = 5383.4717 1-4 NB = 1825.5777 1-4 EEL = 24350.4314 VDWAALS = 52328.3669 EELEC = -485163.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 373580.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318003.7210 EKtot = 78229.4096 EPtot = -396233.1306 BOND = 1318.2375 ANGLE = 3691.8784 DIHED = 5394.9469 1-4 NB = 1813.7599 1-4 EEL = 24320.0639 VDWAALS = 52661.3693 EELEC = -485433.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 373581.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318003.5776 EKtot = 78146.9629 EPtot = -396150.5405 BOND = 1402.9749 ANGLE = 3689.0532 DIHED = 5358.8815 1-4 NB = 1757.9293 1-4 EEL = 24343.4662 VDWAALS = 52029.0394 EELEC = -484731.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 373582.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318003.6356 EKtot = 77904.3677 EPtot = -395908.0033 BOND = 1367.1926 ANGLE = 3686.9571 DIHED = 5405.0645 1-4 NB = 1793.5793 1-4 EEL = 24307.2163 VDWAALS = 52628.5320 EELEC = -485096.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7425E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 373583.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318003.0930 EKtot = 78182.8885 EPtot = -396185.9814 BOND = 1387.9772 ANGLE = 3647.9246 DIHED = 5396.4534 1-4 NB = 1787.6211 1-4 EEL = 24331.7069 VDWAALS = 52564.0477 EELEC = -485301.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 373584.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318002.6473 EKtot = 77740.6771 EPtot = -395743.3244 BOND = 1397.3229 ANGLE = 3648.4134 DIHED = 5410.4040 1-4 NB = 1784.3905 1-4 EEL = 24381.7622 VDWAALS = 52625.6938 EELEC = -484991.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 373585.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.0734 EKtot = 78087.0138 EPtot = -396090.0872 BOND = 1404.1608 ANGLE = 3618.7308 DIHED = 5415.8434 1-4 NB = 1781.3232 1-4 EEL = 24402.6005 VDWAALS = 52381.0366 EELEC = -485093.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 373586.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318002.7609 EKtot = 78259.1270 EPtot = -396261.8879 BOND = 1426.6319 ANGLE = 3689.5888 DIHED = 5418.0370 1-4 NB = 1775.0258 1-4 EEL = 24287.3657 VDWAALS = 52433.1552 EELEC = -485291.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 373587.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318003.0156 EKtot = 77895.4623 EPtot = -395898.4779 BOND = 1398.2916 ANGLE = 3822.5781 DIHED = 5419.9530 1-4 NB = 1791.3288 1-4 EEL = 24327.9781 VDWAALS = 51963.3838 EELEC = -484621.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 373588.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318005.0819 EKtot = 78362.8782 EPtot = -396367.9600 BOND = 1442.7624 ANGLE = 3697.9327 DIHED = 5398.5630 1-4 NB = 1795.6225 1-4 EEL = 24374.0546 VDWAALS = 52284.1083 EELEC = -485361.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 373589.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318002.4347 EKtot = 77843.4523 EPtot = -395845.8870 BOND = 1384.4508 ANGLE = 3741.5572 DIHED = 5401.5477 1-4 NB = 1788.3769 1-4 EEL = 24386.6332 VDWAALS = 52408.4363 EELEC = -484956.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 373590.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318001.9878 EKtot = 78113.0780 EPtot = -396115.0658 BOND = 1435.9334 ANGLE = 3646.9213 DIHED = 5393.2577 1-4 NB = 1799.2183 1-4 EEL = 24306.9238 VDWAALS = 52694.3147 EELEC = -485391.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 373591.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318002.3600 EKtot = 78476.0269 EPtot = -396478.3868 BOND = 1339.3531 ANGLE = 3705.6573 DIHED = 5386.9786 1-4 NB = 1797.4845 1-4 EEL = 24356.4039 VDWAALS = 52814.7333 EELEC = -485878.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 373592.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318003.9898 EKtot = 78144.7412 EPtot = -396148.7310 BOND = 1410.4969 ANGLE = 3687.6706 DIHED = 5410.1130 1-4 NB = 1769.3866 1-4 EEL = 24319.7566 VDWAALS = 52566.7694 EELEC = -485312.9242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 373593.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318004.5952 EKtot = 78370.5717 EPtot = -396375.1669 BOND = 1381.2994 ANGLE = 3703.0938 DIHED = 5428.4957 1-4 NB = 1790.8932 1-4 EEL = 24279.2754 VDWAALS = 52634.7032 EELEC = -485592.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 373594.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318002.4302 EKtot = 77938.8001 EPtot = -395941.2303 BOND = 1375.6704 ANGLE = 3693.1972 DIHED = 5382.2194 1-4 NB = 1815.1920 1-4 EEL = 24353.3361 VDWAALS = 52567.0427 EELEC = -485127.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 373595.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318004.1682 EKtot = 78195.4813 EPtot = -396199.6495 BOND = 1401.3158 ANGLE = 3683.9150 DIHED = 5427.7430 1-4 NB = 1797.0366 1-4 EEL = 24318.8201 VDWAALS = 52564.5373 EELEC = -485393.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 373596.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318002.9881 EKtot = 77979.5953 EPtot = -395982.5833 BOND = 1379.0151 ANGLE = 3722.6027 DIHED = 5418.6613 1-4 NB = 1792.2477 1-4 EEL = 24405.8856 VDWAALS = 52350.1296 EELEC = -485051.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 373597.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318003.1877 EKtot = 78305.5033 EPtot = -396308.6910 BOND = 1386.3708 ANGLE = 3605.1051 DIHED = 5406.3085 1-4 NB = 1784.7580 1-4 EEL = 24305.0304 VDWAALS = 52666.1174 EELEC = -485462.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 373598.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318001.7804 EKtot = 77771.8725 EPtot = -395773.6529 BOND = 1408.3059 ANGLE = 3689.5830 DIHED = 5423.1908 1-4 NB = 1798.4841 1-4 EEL = 24353.2885 VDWAALS = 52520.6129 EELEC = -484967.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 373599.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318000.9615 EKtot = 78066.5320 EPtot = -396067.4935 BOND = 1406.1823 ANGLE = 3686.0439 DIHED = 5365.5296 1-4 NB = 1761.7909 1-4 EEL = 24364.1221 VDWAALS = 52721.1918 EELEC = -485372.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 373600.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318002.3457 EKtot = 78084.0822 EPtot = -396086.4280 BOND = 1407.8851 ANGLE = 3764.7444 DIHED = 5399.7360 1-4 NB = 1804.5932 1-4 EEL = 24317.8672 VDWAALS = 52271.9706 EELEC = -485053.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 373601.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318003.7899 EKtot = 78314.4606 EPtot = -396318.2505 BOND = 1415.9379 ANGLE = 3662.4545 DIHED = 5425.7486 1-4 NB = 1826.5222 1-4 EEL = 24390.3320 VDWAALS = 52728.3035 EELEC = -485767.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 373602.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318003.7621 EKtot = 78048.1449 EPtot = -396051.9069 BOND = 1378.1811 ANGLE = 3743.4757 DIHED = 5397.4246 1-4 NB = 1794.2388 1-4 EEL = 24373.5980 VDWAALS = 52523.8878 EELEC = -485262.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 373603.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318003.2992 EKtot = 78275.8569 EPtot = -396279.1561 BOND = 1406.2688 ANGLE = 3710.4157 DIHED = 5400.9193 1-4 NB = 1774.6438 1-4 EEL = 24350.4089 VDWAALS = 52725.6362 EELEC = -485647.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 373604.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318002.8689 EKtot = 77972.6167 EPtot = -395975.4857 BOND = 1371.2424 ANGLE = 3671.1794 DIHED = 5412.4314 1-4 NB = 1788.7433 1-4 EEL = 24303.8883 VDWAALS = 52459.9040 EELEC = -484982.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 373605.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318002.4772 EKtot = 78195.1380 EPtot = -396197.6152 BOND = 1414.6549 ANGLE = 3650.3592 DIHED = 5368.6774 1-4 NB = 1767.8743 1-4 EEL = 24374.4532 VDWAALS = 52137.6634 EELEC = -484911.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 373606.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318001.8782 EKtot = 78185.1678 EPtot = -396187.0460 BOND = 1371.8435 ANGLE = 3710.2910 DIHED = 5378.2598 1-4 NB = 1778.8270 1-4 EEL = 24300.8439 VDWAALS = 52297.9770 EELEC = -485025.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 373607.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318003.8898 EKtot = 78144.0699 EPtot = -396147.9596 BOND = 1364.8994 ANGLE = 3623.2802 DIHED = 5392.1158 1-4 NB = 1782.3461 1-4 EEL = 24392.4366 VDWAALS = 52329.7592 EELEC = -485032.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 373608.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318004.0584 EKtot = 78339.3983 EPtot = -396343.4567 BOND = 1297.2660 ANGLE = 3676.1172 DIHED = 5381.8332 1-4 NB = 1790.8227 1-4 EEL = 24320.3550 VDWAALS = 52388.6336 EELEC = -485198.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 373609.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318003.0937 EKtot = 78352.0834 EPtot = -396355.1771 BOND = 1386.4779 ANGLE = 3729.3355 DIHED = 5418.5765 1-4 NB = 1763.6688 1-4 EEL = 24399.7472 VDWAALS = 52846.4402 EELEC = -485899.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 373610.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318003.5678 EKtot = 77997.9185 EPtot = -396001.4863 BOND = 1389.2324 ANGLE = 3656.0778 DIHED = 5393.3518 1-4 NB = 1784.6149 1-4 EEL = 24354.9204 VDWAALS = 52654.8102 EELEC = -485234.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 373611.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318001.9681 EKtot = 78031.6855 EPtot = -396033.6536 BOND = 1374.8812 ANGLE = 3646.7614 DIHED = 5392.6652 1-4 NB = 1794.4156 1-4 EEL = 24361.7505 VDWAALS = 52800.7844 EELEC = -485404.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 373612.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318003.5203 EKtot = 78068.7285 EPtot = -396072.2488 BOND = 1438.2126 ANGLE = 3703.9216 DIHED = 5419.5360 1-4 NB = 1797.9326 1-4 EEL = 24318.5173 VDWAALS = 52327.6493 EELEC = -485078.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 373613.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318005.0585 EKtot = 78164.1528 EPtot = -396169.2113 BOND = 1425.2285 ANGLE = 3756.0816 DIHED = 5356.3208 1-4 NB = 1799.9461 1-4 EEL = 24363.9412 VDWAALS = 52655.5486 EELEC = -485526.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 373614.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318004.1381 EKtot = 77991.0992 EPtot = -395995.2373 BOND = 1480.1241 ANGLE = 3704.5466 DIHED = 5384.7498 1-4 NB = 1792.6494 1-4 EEL = 24339.5266 VDWAALS = 52722.2395 EELEC = -485419.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 373615.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318002.7689 EKtot = 77778.1941 EPtot = -395780.9630 BOND = 1438.8276 ANGLE = 3682.8301 DIHED = 5414.9904 1-4 NB = 1793.3447 1-4 EEL = 24389.0152 VDWAALS = 52248.2840 EELEC = -484748.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 373616.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.3950 EKtot = 78202.0141 EPtot = -396205.4090 BOND = 1352.1674 ANGLE = 3823.4992 DIHED = 5392.3870 1-4 NB = 1815.0007 1-4 EEL = 24276.0937 VDWAALS = 51905.2814 EELEC = -484769.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 373617.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318005.2764 EKtot = 78493.7540 EPtot = -396499.0303 BOND = 1395.2656 ANGLE = 3739.3322 DIHED = 5384.9730 1-4 NB = 1774.8797 1-4 EEL = 24331.0198 VDWAALS = 52569.9145 EELEC = -485694.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 373618.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318004.4833 EKtot = 78113.2040 EPtot = -396117.6873 BOND = 1436.3303 ANGLE = 3683.1393 DIHED = 5367.6427 1-4 NB = 1781.4596 1-4 EEL = 24368.0950 VDWAALS = 52536.6540 EELEC = -485291.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 373619.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318000.4574 EKtot = 77928.2015 EPtot = -395928.6589 BOND = 1518.9380 ANGLE = 3780.3399 DIHED = 5370.5028 1-4 NB = 1749.4984 1-4 EEL = 24228.3695 VDWAALS = 52277.5637 EELEC = -484853.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 373620.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318004.1589 EKtot = 78093.5650 EPtot = -396097.7239 BOND = 1351.3697 ANGLE = 3712.9999 DIHED = 5424.9239 1-4 NB = 1799.9181 1-4 EEL = 24402.0307 VDWAALS = 52090.9439 EELEC = -484879.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 373621.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318003.9274 EKtot = 78360.0417 EPtot = -396363.9690 BOND = 1362.5139 ANGLE = 3675.7229 DIHED = 5384.7794 1-4 NB = 1786.4084 1-4 EEL = 24335.6212 VDWAALS = 52533.2563 EELEC = -485442.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 373622.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318002.7181 EKtot = 78128.7857 EPtot = -396131.5038 BOND = 1466.5286 ANGLE = 3590.5876 DIHED = 5425.7700 1-4 NB = 1786.4335 1-4 EEL = 24326.3032 VDWAALS = 52439.5862 EELEC = -485166.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 373623.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318002.6889 EKtot = 77959.3165 EPtot = -395962.0054 BOND = 1369.0235 ANGLE = 3715.9626 DIHED = 5374.8336 1-4 NB = 1803.7949 1-4 EEL = 24371.9393 VDWAALS = 52343.6853 EELEC = -484941.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 373624.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318001.4802 EKtot = 77833.6576 EPtot = -395835.1378 BOND = 1366.7206 ANGLE = 3860.7592 DIHED = 5416.0570 1-4 NB = 1824.2892 1-4 EEL = 24305.2225 VDWAALS = 52471.7987 EELEC = -485079.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 373625.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318003.1966 EKtot = 78218.5432 EPtot = -396221.7398 BOND = 1428.4255 ANGLE = 3761.0105 DIHED = 5325.8315 1-4 NB = 1794.6662 1-4 EEL = 24381.0816 VDWAALS = 52488.3576 EELEC = -485401.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 373626.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318000.7021 EKtot = 78163.8813 EPtot = -396164.5834 BOND = 1414.1230 ANGLE = 3709.5632 DIHED = 5455.9513 1-4 NB = 1775.6663 1-4 EEL = 24339.6222 VDWAALS = 51970.8857 EELEC = -484830.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 373627.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318001.9529 EKtot = 78020.7050 EPtot = -396022.6579 BOND = 1449.2683 ANGLE = 3710.4050 DIHED = 5407.3537 1-4 NB = 1760.6317 1-4 EEL = 24308.2369 VDWAALS = 52006.4221 EELEC = -484664.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 373628.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318001.3908 EKtot = 78496.2723 EPtot = -396497.6630 BOND = 1422.8922 ANGLE = 3723.4769 DIHED = 5400.4948 1-4 NB = 1791.1225 1-4 EEL = 24350.3620 VDWAALS = 52895.4132 EELEC = -486081.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 373629.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318000.9586 EKtot = 77750.9892 EPtot = -395751.9477 BOND = 1410.1559 ANGLE = 3694.4711 DIHED = 5355.2790 1-4 NB = 1770.8933 1-4 EEL = 24289.0883 VDWAALS = 52446.0921 EELEC = -484717.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 373630.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318001.8889 EKtot = 78007.0029 EPtot = -396008.8917 BOND = 1412.8851 ANGLE = 3724.6750 DIHED = 5426.8338 1-4 NB = 1763.4790 1-4 EEL = 24301.6422 VDWAALS = 52969.6953 EELEC = -485608.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 373631.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318001.9144 EKtot = 77761.2050 EPtot = -395763.1194 BOND = 1438.6206 ANGLE = 3632.6580 DIHED = 5407.9350 1-4 NB = 1771.3851 1-4 EEL = 24338.1717 VDWAALS = 52463.7532 EELEC = -484815.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 373632.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318003.1092 EKtot = 78475.5004 EPtot = -396478.6096 BOND = 1446.4404 ANGLE = 3667.8865 DIHED = 5340.3801 1-4 NB = 1808.0744 1-4 EEL = 24360.2050 VDWAALS = 52233.5457 EELEC = -485335.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 373633.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318002.6072 EKtot = 78028.6112 EPtot = -396031.2184 BOND = 1420.9047 ANGLE = 3734.2238 DIHED = 5388.2019 1-4 NB = 1795.4858 1-4 EEL = 24287.8983 VDWAALS = 53027.2186 EELEC = -485685.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 373634.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318002.7968 EKtot = 78358.8923 EPtot = -396361.6891 BOND = 1363.8299 ANGLE = 3741.2399 DIHED = 5432.3444 1-4 NB = 1812.2704 1-4 EEL = 24304.8246 VDWAALS = 52627.2754 EELEC = -485643.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 373635.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318003.2625 EKtot = 77973.4758 EPtot = -395976.7383 BOND = 1371.8811 ANGLE = 3728.5005 DIHED = 5411.6461 1-4 NB = 1777.4996 1-4 EEL = 24384.2515 VDWAALS = 52651.8719 EELEC = -485302.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 373636.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318002.9929 EKtot = 78176.0609 EPtot = -396179.0538 BOND = 1362.9669 ANGLE = 3767.5589 DIHED = 5440.5861 1-4 NB = 1807.1474 1-4 EEL = 24340.8604 VDWAALS = 52537.0046 EELEC = -485435.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 373637.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318002.7483 EKtot = 78036.3967 EPtot = -396039.1450 BOND = 1393.1816 ANGLE = 3668.9076 DIHED = 5430.7624 1-4 NB = 1821.1550 1-4 EEL = 24332.3760 VDWAALS = 52720.9986 EELEC = -485406.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 373638.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318003.2495 EKtot = 78196.8217 EPtot = -396200.0712 BOND = 1420.5734 ANGLE = 3678.0420 DIHED = 5375.3660 1-4 NB = 1799.2780 1-4 EEL = 24312.1969 VDWAALS = 52558.9373 EELEC = -485344.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 373639.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318001.8457 EKtot = 78120.3272 EPtot = -396122.1729 BOND = 1386.0762 ANGLE = 3741.3792 DIHED = 5412.4362 1-4 NB = 1802.8283 1-4 EEL = 24333.0115 VDWAALS = 52984.3916 EELEC = -485782.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 373640.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318004.2658 EKtot = 78311.3051 EPtot = -396315.5709 BOND = 1367.3973 ANGLE = 3704.9810 DIHED = 5380.6735 1-4 NB = 1810.8833 1-4 EEL = 24375.5724 VDWAALS = 52418.2247 EELEC = -485373.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 373641.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318004.2463 EKtot = 78185.5790 EPtot = -396189.8253 BOND = 1400.1390 ANGLE = 3772.2716 DIHED = 5448.6195 1-4 NB = 1790.9915 1-4 EEL = 24289.5700 VDWAALS = 52787.4588 EELEC = -485678.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 373642.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318002.4278 EKtot = 78051.4261 EPtot = -396053.8539 BOND = 1380.7661 ANGLE = 3742.1272 DIHED = 5417.6424 1-4 NB = 1813.7787 1-4 EEL = 24367.3894 VDWAALS = 52371.7997 EELEC = -485147.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 373643.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318002.6454 EKtot = 78167.5780 EPtot = -396170.2233 BOND = 1412.9222 ANGLE = 3664.7128 DIHED = 5429.0596 1-4 NB = 1804.8800 1-4 EEL = 24327.0036 VDWAALS = 52703.0202 EELEC = -485511.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 373644.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318002.4116 EKtot = 78194.6148 EPtot = -396197.0264 BOND = 1429.8645 ANGLE = 3738.4756 DIHED = 5446.9439 1-4 NB = 1790.1722 1-4 EEL = 24323.9205 VDWAALS = 52505.5464 EELEC = -485431.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 373645.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318000.6989 EKtot = 78062.8821 EPtot = -396063.5810 BOND = 1391.1492 ANGLE = 3758.1348 DIHED = 5405.4060 1-4 NB = 1828.9039 1-4 EEL = 24360.4208 VDWAALS = 52075.6932 EELEC = -484883.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 373646.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318003.0997 EKtot = 78426.6225 EPtot = -396429.7222 BOND = 1412.4972 ANGLE = 3744.0422 DIHED = 5418.5166 1-4 NB = 1776.2895 1-4 EEL = 24271.3086 VDWAALS = 51777.4695 EELEC = -484829.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 373647.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318002.5420 EKtot = 78235.8565 EPtot = -396238.3985 BOND = 1450.0819 ANGLE = 3756.4626 DIHED = 5369.5485 1-4 NB = 1775.6480 1-4 EEL = 24323.4968 VDWAALS = 52416.9869 EELEC = -485330.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 373648.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318004.2169 EKtot = 77989.9178 EPtot = -395994.1348 BOND = 1461.2792 ANGLE = 3666.9202 DIHED = 5391.1695 1-4 NB = 1806.1321 1-4 EEL = 24366.5296 VDWAALS = 52889.9798 EELEC = -485576.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 373649.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318003.4975 EKtot = 78371.6158 EPtot = -396375.1133 BOND = 1386.2112 ANGLE = 3659.2929 DIHED = 5401.6895 1-4 NB = 1787.5088 1-4 EEL = 24359.9092 VDWAALS = 52919.5004 EELEC = -485889.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 373650.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318004.0203 EKtot = 78116.6896 EPtot = -396120.7099 BOND = 1395.0463 ANGLE = 3733.3143 DIHED = 5352.9845 1-4 NB = 1802.9110 1-4 EEL = 24352.1820 VDWAALS = 52552.7139 EELEC = -485309.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 373651.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318004.2447 EKtot = 78381.7320 EPtot = -396385.9768 BOND = 1393.8942 ANGLE = 3694.8243 DIHED = 5377.5805 1-4 NB = 1780.8512 1-4 EEL = 24320.4356 VDWAALS = 52394.5058 EELEC = -485348.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 373652.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318003.2646 EKtot = 78257.2833 EPtot = -396260.5479 BOND = 1375.3647 ANGLE = 3786.9564 DIHED = 5411.7230 1-4 NB = 1775.3404 1-4 EEL = 24264.5018 VDWAALS = 52658.6358 EELEC = -485533.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 373653.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318003.0420 EKtot = 78214.9347 EPtot = -396217.9767 BOND = 1366.4407 ANGLE = 3799.9145 DIHED = 5427.5014 1-4 NB = 1801.4710 1-4 EEL = 24347.9470 VDWAALS = 52476.8456 EELEC = -485438.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 373654.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318003.9125 EKtot = 78530.9209 EPtot = -396534.8334 BOND = 1440.7763 ANGLE = 3742.6782 DIHED = 5451.7748 1-4 NB = 1779.0242 1-4 EEL = 24376.3633 VDWAALS = 51933.4243 EELEC = -485258.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 373655.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318002.5533 EKtot = 78140.4092 EPtot = -396142.9625 BOND = 1439.6450 ANGLE = 3726.5005 DIHED = 5452.7920 1-4 NB = 1813.3419 1-4 EEL = 24385.4517 VDWAALS = 52218.9793 EELEC = -485179.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 373656.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318004.0180 EKtot = 78137.5705 EPtot = -396141.5886 BOND = 1425.9968 ANGLE = 3676.4994 DIHED = 5385.5011 1-4 NB = 1800.8797 1-4 EEL = 24328.7781 VDWAALS = 52704.0383 EELEC = -485463.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 373657.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318004.9199 EKtot = 78016.6203 EPtot = -396021.5402 BOND = 1370.6763 ANGLE = 3753.9498 DIHED = 5446.0155 1-4 NB = 1810.3912 1-4 EEL = 24401.6983 VDWAALS = 52984.0652 EELEC = -485788.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 373658.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318003.2367 EKtot = 78276.2384 EPtot = -396279.4751 BOND = 1440.0034 ANGLE = 3727.1748 DIHED = 5366.1269 1-4 NB = 1769.1072 1-4 EEL = 24327.8117 VDWAALS = 52558.0438 EELEC = -485467.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 373659.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318004.4266 EKtot = 78176.3262 EPtot = -396180.7528 BOND = 1436.1346 ANGLE = 3621.9225 DIHED = 5448.5346 1-4 NB = 1787.8693 1-4 EEL = 24367.0559 VDWAALS = 52732.3176 EELEC = -485574.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 373660.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318002.6281 EKtot = 78076.6318 EPtot = -396079.2599 BOND = 1403.0454 ANGLE = 3799.1265 DIHED = 5374.1462 1-4 NB = 1785.7231 1-4 EEL = 24334.9568 VDWAALS = 52223.6572 EELEC = -484999.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 373661.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318004.6960 EKtot = 78111.4575 EPtot = -396116.1535 BOND = 1350.9904 ANGLE = 3645.5883 DIHED = 5402.3630 1-4 NB = 1820.1384 1-4 EEL = 24425.5002 VDWAALS = 52324.9930 EELEC = -485085.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 373662.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318003.0250 EKtot = 77987.1914 EPtot = -395990.2164 BOND = 1406.5056 ANGLE = 3715.5418 DIHED = 5410.2742 1-4 NB = 1779.7392 1-4 EEL = 24326.2786 VDWAALS = 52509.3195 EELEC = -485137.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 373663.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318004.6737 EKtot = 78054.0729 EPtot = -396058.7466 BOND = 1365.4769 ANGLE = 3673.5955 DIHED = 5445.7614 1-4 NB = 1776.1269 1-4 EEL = 24275.2389 VDWAALS = 52354.5501 EELEC = -484949.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 373664.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.3271 EKtot = 78203.4682 EPtot = -396206.7953 BOND = 1389.9763 ANGLE = 3585.4263 DIHED = 5433.6438 1-4 NB = 1779.6182 1-4 EEL = 24360.4876 VDWAALS = 52653.6755 EELEC = -485409.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 373665.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318002.7620 EKtot = 78090.3270 EPtot = -396093.0889 BOND = 1429.0018 ANGLE = 3681.7978 DIHED = 5362.3253 1-4 NB = 1786.4279 1-4 EEL = 24330.4557 VDWAALS = 52457.1747 EELEC = -485140.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 373666.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318003.1439 EKtot = 78352.7948 EPtot = -396355.9388 BOND = 1354.6152 ANGLE = 3666.9239 DIHED = 5377.8904 1-4 NB = 1778.3809 1-4 EEL = 24332.3602 VDWAALS = 52715.9198 EELEC = -485582.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 373667.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318003.3823 EKtot = 78108.2975 EPtot = -396111.6798 BOND = 1440.2525 ANGLE = 3744.1498 DIHED = 5446.9278 1-4 NB = 1764.8511 1-4 EEL = 24326.2344 VDWAALS = 53133.1189 EELEC = -485967.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 373668.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.4933 EKtot = 78086.7592 EPtot = -396090.2525 BOND = 1381.6867 ANGLE = 3672.5913 DIHED = 5415.4416 1-4 NB = 1778.1990 1-4 EEL = 24377.7466 VDWAALS = 52675.0453 EELEC = -485390.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 373669.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318003.7974 EKtot = 78107.7531 EPtot = -396111.5505 BOND = 1398.3362 ANGLE = 3616.4241 DIHED = 5373.3514 1-4 NB = 1793.2006 1-4 EEL = 24356.6598 VDWAALS = 52712.7732 EELEC = -485362.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 373670.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318004.2786 EKtot = 78329.3022 EPtot = -396333.5809 BOND = 1351.5384 ANGLE = 3709.7475 DIHED = 5418.8555 1-4 NB = 1774.9673 1-4 EEL = 24284.9553 VDWAALS = 52015.3508 EELEC = -484888.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 373671.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318004.1086 EKtot = 78145.9119 EPtot = -396150.0205 BOND = 1374.1431 ANGLE = 3668.2334 DIHED = 5419.2943 1-4 NB = 1826.5115 1-4 EEL = 24413.2199 VDWAALS = 51673.6420 EELEC = -484525.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 373672.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318002.7499 EKtot = 77945.1545 EPtot = -395947.9044 BOND = 1397.1525 ANGLE = 3701.9463 DIHED = 5379.2428 1-4 NB = 1788.2303 1-4 EEL = 24400.8430 VDWAALS = 52519.1064 EELEC = -485134.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 373673.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318003.0477 EKtot = 78133.3387 EPtot = -396136.3864 BOND = 1418.0877 ANGLE = 3655.9483 DIHED = 5406.1451 1-4 NB = 1815.0370 1-4 EEL = 24348.1462 VDWAALS = 51957.0565 EELEC = -484736.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 373674.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -318002.4321 EKtot = 77631.3145 EPtot = -395633.7466 BOND = 1394.5316 ANGLE = 3678.3960 DIHED = 5431.7523 1-4 NB = 1795.5050 1-4 EEL = 24339.4042 VDWAALS = 52141.8583 EELEC = -484415.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 373675.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318003.1973 EKtot = 78311.6153 EPtot = -396314.8127 BOND = 1394.5227 ANGLE = 3706.8596 DIHED = 5424.3491 1-4 NB = 1764.9712 1-4 EEL = 24256.2293 VDWAALS = 52775.5767 EELEC = -485637.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 373676.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318004.3414 EKtot = 77855.2646 EPtot = -395859.6060 BOND = 1393.3316 ANGLE = 3631.5809 DIHED = 5418.7170 1-4 NB = 1813.5466 1-4 EEL = 24363.4389 VDWAALS = 51937.0071 EELEC = -484417.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 373677.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318003.0340 EKtot = 78024.5300 EPtot = -396027.5640 BOND = 1378.1603 ANGLE = 3699.8854 DIHED = 5447.3983 1-4 NB = 1822.1343 1-4 EEL = 24382.3628 VDWAALS = 52221.9773 EELEC = -484979.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 373678.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318004.4184 EKtot = 78124.0598 EPtot = -396128.4781 BOND = 1379.0407 ANGLE = 3737.2497 DIHED = 5401.0456 1-4 NB = 1809.2490 1-4 EEL = 24302.8858 VDWAALS = 52693.0948 EELEC = -485451.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 373679.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318004.3640 EKtot = 78069.5823 EPtot = -396073.9463 BOND = 1439.8652 ANGLE = 3690.4935 DIHED = 5396.6252 1-4 NB = 1788.9434 1-4 EEL = 24305.1573 VDWAALS = 52033.8654 EELEC = -484728.8964 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) = 373680.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318000.7912 EKtot = 77988.3226 EPtot = -395989.1138 BOND = 1452.0347 ANGLE = 3737.8682 DIHED = 5447.0442 1-4 NB = 1759.9138 1-4 EEL = 24266.2253 VDWAALS = 52774.8246 EELEC = -485427.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 373681.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318002.3908 EKtot = 78347.7581 EPtot = -396350.1489 BOND = 1421.5239 ANGLE = 3716.0194 DIHED = 5417.9080 1-4 NB = 1802.9094 1-4 EEL = 24395.6074 VDWAALS = 52272.3827 EELEC = -485376.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 373682.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318003.8093 EKtot = 77819.5733 EPtot = -395823.3826 BOND = 1413.8526 ANGLE = 3684.5061 DIHED = 5414.9604 1-4 NB = 1791.0478 1-4 EEL = 24372.8889 VDWAALS = 52883.1479 EELEC = -485383.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 373683.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318003.9196 EKtot = 78305.2741 EPtot = -396309.1938 BOND = 1461.6614 ANGLE = 3709.5580 DIHED = 5410.5073 1-4 NB = 1792.4292 1-4 EEL = 24369.2426 VDWAALS = 52742.8689 EELEC = -485795.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 373684.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318003.0045 EKtot = 78460.1383 EPtot = -396463.1428 BOND = 1449.3844 ANGLE = 3726.5841 DIHED = 5434.4871 1-4 NB = 1777.7242 1-4 EEL = 24353.8397 VDWAALS = 52398.8556 EELEC = -485604.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 373685.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318002.6306 EKtot = 78185.2331 EPtot = -396187.8637 BOND = 1405.1628 ANGLE = 3682.4514 DIHED = 5446.9569 1-4 NB = 1813.3783 1-4 EEL = 24431.5875 VDWAALS = 51974.8639 EELEC = -484942.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 373686.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318002.3873 EKtot = 78174.6453 EPtot = -396177.0325 BOND = 1412.8153 ANGLE = 3767.9004 DIHED = 5437.5385 1-4 NB = 1768.6287 1-4 EEL = 24306.9007 VDWAALS = 52164.7634 EELEC = -485035.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 373687.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.3443 EKtot = 78094.2899 EPtot = -396097.6342 BOND = 1354.8170 ANGLE = 3776.0489 DIHED = 5437.4076 1-4 NB = 1802.6423 1-4 EEL = 24333.9756 VDWAALS = 52274.3376 EELEC = -485076.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 373688.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318003.8558 EKtot = 78104.4014 EPtot = -396108.2572 BOND = 1430.7630 ANGLE = 3711.4684 DIHED = 5404.5592 1-4 NB = 1779.7399 1-4 EEL = 24271.9288 VDWAALS = 52392.1124 EELEC = -485098.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 373689.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318004.1165 EKtot = 78124.9553 EPtot = -396129.0717 BOND = 1362.7358 ANGLE = 3687.3381 DIHED = 5395.8268 1-4 NB = 1802.9708 1-4 EEL = 24368.0153 VDWAALS = 51831.9019 EELEC = -484577.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 373690.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318005.0445 EKtot = 78226.7540 EPtot = -396231.7985 BOND = 1419.5977 ANGLE = 3709.4809 DIHED = 5354.2456 1-4 NB = 1788.4810 1-4 EEL = 24382.3494 VDWAALS = 51962.2057 EELEC = -484848.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 373691.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318001.8303 EKtot = 78257.2007 EPtot = -396259.0311 BOND = 1403.7372 ANGLE = 3721.8897 DIHED = 5394.0263 1-4 NB = 1756.4090 1-4 EEL = 24325.1209 VDWAALS = 52641.3195 EELEC = -485501.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 373692.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318002.5495 EKtot = 78120.9387 EPtot = -396123.4883 BOND = 1416.4381 ANGLE = 3701.5873 DIHED = 5417.1823 1-4 NB = 1762.5463 1-4 EEL = 24329.9285 VDWAALS = 52380.0086 EELEC = -485131.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 373693.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318003.8832 EKtot = 78130.9258 EPtot = -396134.8089 BOND = 1404.6563 ANGLE = 3760.9016 DIHED = 5357.2581 1-4 NB = 1776.3009 1-4 EEL = 24326.3045 VDWAALS = 52239.9874 EELEC = -485000.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 373694.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318001.5167 EKtot = 77734.9372 EPtot = -395736.4539 BOND = 1416.2977 ANGLE = 3723.2319 DIHED = 5421.4983 1-4 NB = 1780.3847 1-4 EEL = 24371.1106 VDWAALS = 51978.9096 EELEC = -484427.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 373695.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318003.3468 EKtot = 78363.0537 EPtot = -396366.4005 BOND = 1407.8163 ANGLE = 3699.9215 DIHED = 5395.2151 1-4 NB = 1786.4692 1-4 EEL = 24359.1842 VDWAALS = 52278.6845 EELEC = -485293.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 373696.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318003.5176 EKtot = 78178.6837 EPtot = -396182.2013 BOND = 1358.5197 ANGLE = 3700.1853 DIHED = 5420.5451 1-4 NB = 1819.8061 1-4 EEL = 24415.0788 VDWAALS = 52435.0285 EELEC = -485331.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 373697.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318003.2427 EKtot = 77947.2084 EPtot = -395950.4511 BOND = 1379.3479 ANGLE = 3674.7739 DIHED = 5446.5188 1-4 NB = 1811.4722 1-4 EEL = 24439.0351 VDWAALS = 52371.6809 EELEC = -485073.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 373698.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318002.6726 EKtot = 78426.6355 EPtot = -396429.3082 BOND = 1412.5061 ANGLE = 3717.9869 DIHED = 5429.7348 1-4 NB = 1817.8625 1-4 EEL = 24296.7864 VDWAALS = 52491.3820 EELEC = -485595.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 373699.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318003.7035 EKtot = 78446.1485 EPtot = -396449.8520 BOND = 1413.3906 ANGLE = 3705.8098 DIHED = 5381.6894 1-4 NB = 1821.9683 1-4 EEL = 24276.0750 VDWAALS = 52781.3796 EELEC = -485830.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 373700.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318002.4383 EKtot = 77896.5722 EPtot = -395899.0104 BOND = 1361.1433 ANGLE = 3723.2279 DIHED = 5420.6874 1-4 NB = 1793.1720 1-4 EEL = 24398.1368 VDWAALS = 52307.9714 EELEC = -484903.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 373701.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318003.9196 EKtot = 78245.4960 EPtot = -396249.4155 BOND = 1437.7210 ANGLE = 3763.9565 DIHED = 5353.3531 1-4 NB = 1758.4512 1-4 EEL = 24284.6699 VDWAALS = 51985.4893 EELEC = -484833.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 373702.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318004.2679 EKtot = 78137.9391 EPtot = -396142.2069 BOND = 1381.2404 ANGLE = 3724.7681 DIHED = 5431.5805 1-4 NB = 1787.1444 1-4 EEL = 24318.7224 VDWAALS = 52152.5568 EELEC = -484938.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 373703.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318003.8425 EKtot = 78106.9866 EPtot = -396110.8290 BOND = 1388.4224 ANGLE = 3717.4436 DIHED = 5408.8152 1-4 NB = 1808.9110 1-4 EEL = 24443.9264 VDWAALS = 52861.4213 EELEC = -485739.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 373704.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318002.1983 EKtot = 78057.1570 EPtot = -396059.3553 BOND = 1406.1426 ANGLE = 3777.4097 DIHED = 5437.7104 1-4 NB = 1783.8833 1-4 EEL = 24363.0875 VDWAALS = 52526.0455 EELEC = -485353.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 373705.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318004.4241 EKtot = 77994.1402 EPtot = -395998.5643 BOND = 1373.6590 ANGLE = 3697.1002 DIHED = 5432.4787 1-4 NB = 1791.4464 1-4 EEL = 24334.9172 VDWAALS = 52300.2396 EELEC = -484928.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 373706.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318003.0128 EKtot = 78208.8789 EPtot = -396211.8917 BOND = 1399.5582 ANGLE = 3652.1933 DIHED = 5385.0782 1-4 NB = 1792.3988 1-4 EEL = 24326.4290 VDWAALS = 52628.2227 EELEC = -485395.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 373707.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318002.7208 EKtot = 78123.3776 EPtot = -396126.0984 BOND = 1417.8324 ANGLE = 3748.0111 DIHED = 5377.5688 1-4 NB = 1780.7936 1-4 EEL = 24324.6342 VDWAALS = 52394.8738 EELEC = -485169.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 373708.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318003.8200 EKtot = 78094.8220 EPtot = -396098.6419 BOND = 1397.3666 ANGLE = 3717.1959 DIHED = 5431.9314 1-4 NB = 1779.9982 1-4 EEL = 24260.2561 VDWAALS = 52199.3551 EELEC = -484884.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 373709.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318004.0212 EKtot = 78194.1670 EPtot = -396198.1882 BOND = 1387.5843 ANGLE = 3741.1393 DIHED = 5380.2487 1-4 NB = 1802.6961 1-4 EEL = 24364.0884 VDWAALS = 52391.8480 EELEC = -485265.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7388E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 373710.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318004.2795 EKtot = 78240.9093 EPtot = -396245.1887 BOND = 1389.1866 ANGLE = 3712.5091 DIHED = 5401.0728 1-4 NB = 1801.5461 1-4 EEL = 24291.4108 VDWAALS = 52541.3163 EELEC = -485382.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 373711.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318003.4853 EKtot = 77897.9848 EPtot = -395901.4702 BOND = 1411.3179 ANGLE = 3729.2374 DIHED = 5417.5379 1-4 NB = 1780.2053 1-4 EEL = 24335.5135 VDWAALS = 52450.1338 EELEC = -485025.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9306E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 373712.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318004.9081 EKtot = 78000.7499 EPtot = -396005.6580 BOND = 1378.4959 ANGLE = 3688.8406 DIHED = 5419.4197 1-4 NB = 1847.2909 1-4 EEL = 24325.0123 VDWAALS = 52696.3961 EELEC = -485361.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 373713.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318003.2516 EKtot = 77872.8629 EPtot = -395876.1145 BOND = 1457.1248 ANGLE = 3839.0877 DIHED = 5388.8868 1-4 NB = 1765.3113 1-4 EEL = 24305.9261 VDWAALS = 52208.0876 EELEC = -484840.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 373714.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318003.1535 EKtot = 77772.9155 EPtot = -395776.0690 BOND = 1429.9303 ANGLE = 3711.0269 DIHED = 5413.4391 1-4 NB = 1786.7039 1-4 EEL = 24353.0342 VDWAALS = 52574.6240 EELEC = -485044.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 373715.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318002.7043 EKtot = 78126.2464 EPtot = -396128.9507 BOND = 1447.6800 ANGLE = 3754.1290 DIHED = 5364.5612 1-4 NB = 1773.2589 1-4 EEL = 24328.2142 VDWAALS = 51844.4537 EELEC = -484641.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 373716.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318004.0749 EKtot = 78537.5442 EPtot = -396541.6191 BOND = 1394.2909 ANGLE = 3720.1616 DIHED = 5439.7899 1-4 NB = 1800.8292 1-4 EEL = 24294.3014 VDWAALS = 52517.7024 EELEC = -485708.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 373717.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318003.9302 EKtot = 78189.0998 EPtot = -396193.0300 BOND = 1420.5906 ANGLE = 3697.0079 DIHED = 5393.3033 1-4 NB = 1788.4756 1-4 EEL = 24380.4510 VDWAALS = 52813.2416 EELEC = -485686.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 373718.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318003.9906 EKtot = 78085.1574 EPtot = -396089.1480 BOND = 1360.7763 ANGLE = 3665.9637 DIHED = 5411.9518 1-4 NB = 1791.5445 1-4 EEL = 24322.1383 VDWAALS = 52546.6700 EELEC = -485188.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 373719.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318005.0315 EKtot = 78393.7993 EPtot = -396398.8308 BOND = 1372.0848 ANGLE = 3687.3155 DIHED = 5384.8654 1-4 NB = 1767.6322 1-4 EEL = 24291.1226 VDWAALS = 51870.2916 EELEC = -484772.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 373720.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318001.7411 EKtot = 77774.3961 EPtot = -395776.1373 BOND = 1411.5779 ANGLE = 3694.4299 DIHED = 5395.9465 1-4 NB = 1774.4170 1-4 EEL = 24273.9163 VDWAALS = 52074.8103 EELEC = -484401.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 373721.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318003.8084 EKtot = 78121.5799 EPtot = -396125.3883 BOND = 1426.6569 ANGLE = 3659.5018 DIHED = 5442.0641 1-4 NB = 1792.3618 1-4 EEL = 24270.5980 VDWAALS = 52119.7052 EELEC = -484836.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 373722.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318004.4506 EKtot = 78173.9618 EPtot = -396178.4124 BOND = 1400.6241 ANGLE = 3634.2058 DIHED = 5411.2240 1-4 NB = 1798.9953 1-4 EEL = 24380.7306 VDWAALS = 52474.7800 EELEC = -485278.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 373723.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318002.8686 EKtot = 78202.1694 EPtot = -396205.0379 BOND = 1411.1573 ANGLE = 3721.3502 DIHED = 5408.2887 1-4 NB = 1777.7578 1-4 EEL = 24332.0524 VDWAALS = 52756.3840 EELEC = -485612.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 373724.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318004.2552 EKtot = 78109.1833 EPtot = -396113.4385 BOND = 1402.7049 ANGLE = 3662.9358 DIHED = 5387.1747 1-4 NB = 1811.0167 1-4 EEL = 24316.0144 VDWAALS = 52444.4188 EELEC = -485137.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 373725.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.3031 EKtot = 78203.4615 EPtot = -396206.7646 BOND = 1415.1598 ANGLE = 3705.6993 DIHED = 5347.7931 1-4 NB = 1801.5287 1-4 EEL = 24356.2723 VDWAALS = 52651.5446 EELEC = -485484.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 373726.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318002.2129 EKtot = 78171.7943 EPtot = -396174.0072 BOND = 1366.3948 ANGLE = 3664.4730 DIHED = 5419.4777 1-4 NB = 1781.0674 1-4 EEL = 24376.0932 VDWAALS = 52553.9322 EELEC = -485335.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7078E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 373727.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318002.3080 EKtot = 77922.2345 EPtot = -395924.5425 BOND = 1397.1276 ANGLE = 3614.7767 DIHED = 5423.5074 1-4 NB = 1777.9278 1-4 EEL = 24296.1554 VDWAALS = 51959.2902 EELEC = -484393.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 373728.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318002.7589 EKtot = 77978.9404 EPtot = -395981.6993 BOND = 1398.1385 ANGLE = 3678.2326 DIHED = 5394.4636 1-4 NB = 1819.7122 1-4 EEL = 24352.6540 VDWAALS = 51913.2312 EELEC = -484538.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 373729.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318002.4537 EKtot = 77932.8362 EPtot = -395935.2899 BOND = 1460.5041 ANGLE = 3634.6143 DIHED = 5416.9951 1-4 NB = 1762.6736 1-4 EEL = 24312.4088 VDWAALS = 51887.0011 EELEC = -484409.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 373730.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318002.7491 EKtot = 78157.9938 EPtot = -396160.7429 BOND = 1426.4323 ANGLE = 3592.5692 DIHED = 5438.7767 1-4 NB = 1792.8432 1-4 EEL = 24348.5464 VDWAALS = 52606.4272 EELEC = -485366.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 373731.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318003.8526 EKtot = 78408.3238 EPtot = -396412.1765 BOND = 1445.1082 ANGLE = 3663.4703 DIHED = 5432.1893 1-4 NB = 1776.6379 1-4 EEL = 24328.0245 VDWAALS = 52773.1286 EELEC = -485830.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 373732.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318001.9381 EKtot = 78083.8421 EPtot = -396085.7802 BOND = 1394.6643 ANGLE = 3636.2312 DIHED = 5448.7912 1-4 NB = 1767.4111 1-4 EEL = 24321.1820 VDWAALS = 51976.3408 EELEC = -484630.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 373733.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318003.0131 EKtot = 78229.4520 EPtot = -396232.4651 BOND = 1393.1216 ANGLE = 3676.0373 DIHED = 5417.5154 1-4 NB = 1749.4140 1-4 EEL = 24364.5917 VDWAALS = 52598.8885 EELEC = -485432.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 373734.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318003.7945 EKtot = 78360.3361 EPtot = -396364.1306 BOND = 1427.8399 ANGLE = 3678.0292 DIHED = 5388.0513 1-4 NB = 1772.7310 1-4 EEL = 24276.3476 VDWAALS = 52398.3073 EELEC = -485305.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 373735.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318003.2408 EKtot = 78251.9104 EPtot = -396255.1511 BOND = 1368.8020 ANGLE = 3699.7156 DIHED = 5402.4593 1-4 NB = 1785.4830 1-4 EEL = 24424.6236 VDWAALS = 52174.6537 EELEC = -485110.8884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 373736.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318003.4811 EKtot = 78371.1400 EPtot = -396374.6211 BOND = 1416.6252 ANGLE = 3651.6018 DIHED = 5400.1221 1-4 NB = 1782.0899 1-4 EEL = 24333.9405 VDWAALS = 52250.0714 EELEC = -485209.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 373737.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318003.1292 EKtot = 78438.8284 EPtot = -396441.9576 BOND = 1360.1464 ANGLE = 3662.1858 DIHED = 5400.0866 1-4 NB = 1780.5863 1-4 EEL = 24310.7972 VDWAALS = 52286.8919 EELEC = -485242.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 373738.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318002.9630 EKtot = 78224.3080 EPtot = -396227.2710 BOND = 1377.6881 ANGLE = 3695.2907 DIHED = 5416.5105 1-4 NB = 1770.9647 1-4 EEL = 24321.8412 VDWAALS = 52328.4367 EELEC = -485138.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 373739.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318002.9193 EKtot = 78155.5947 EPtot = -396158.5140 BOND = 1416.3299 ANGLE = 3727.9700 DIHED = 5467.2974 1-4 NB = 1769.9323 1-4 EEL = 24289.9122 VDWAALS = 52520.2506 EELEC = -485350.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 373740.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318002.9990 EKtot = 78075.5945 EPtot = -396078.5935 BOND = 1439.6415 ANGLE = 3663.4064 DIHED = 5394.6624 1-4 NB = 1766.4422 1-4 EEL = 24310.8682 VDWAALS = 52490.4912 EELEC = -485144.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 373741.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318002.2191 EKtot = 78252.8791 EPtot = -396255.0982 BOND = 1417.8273 ANGLE = 3676.8180 DIHED = 5467.1920 1-4 NB = 1782.4545 1-4 EEL = 24332.5739 VDWAALS = 52575.4044 EELEC = -485507.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 373742.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318003.5704 EKtot = 78393.0485 EPtot = -396396.6189 BOND = 1355.6670 ANGLE = 3704.4120 DIHED = 5385.9095 1-4 NB = 1809.1381 1-4 EEL = 24385.5697 VDWAALS = 52599.4069 EELEC = -485636.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 373743.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318003.2271 EKtot = 78523.7753 EPtot = -396527.0024 BOND = 1352.1993 ANGLE = 3680.4314 DIHED = 5349.3851 1-4 NB = 1797.6070 1-4 EEL = 24289.9515 VDWAALS = 52268.7864 EELEC = -485265.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 373744.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318003.0532 EKtot = 78263.5326 EPtot = -396266.5857 BOND = 1388.8093 ANGLE = 3727.9944 DIHED = 5380.5365 1-4 NB = 1776.5000 1-4 EEL = 24306.8536 VDWAALS = 53012.6503 EELEC = -485859.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 373745.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318005.1155 EKtot = 78387.5542 EPtot = -396392.6697 BOND = 1366.9066 ANGLE = 3592.1678 DIHED = 5445.8767 1-4 NB = 1813.1576 1-4 EEL = 24324.7706 VDWAALS = 53096.0992 EELEC = -486031.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 373746.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318002.7905 EKtot = 78494.5161 EPtot = -396497.3066 BOND = 1346.7805 ANGLE = 3741.6407 DIHED = 5431.6039 1-4 NB = 1773.7332 1-4 EEL = 24342.3294 VDWAALS = 52401.8373 EELEC = -485535.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 373747.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318001.9556 EKtot = 78263.2110 EPtot = -396265.1667 BOND = 1404.2705 ANGLE = 3761.3264 DIHED = 5442.8304 1-4 NB = 1794.7482 1-4 EEL = 24283.6471 VDWAALS = 52493.8539 EELEC = -485445.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 373748.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318003.8709 EKtot = 78109.3706 EPtot = -396113.2415 BOND = 1420.5580 ANGLE = 3688.8047 DIHED = 5401.3402 1-4 NB = 1818.8355 1-4 EEL = 24339.3412 VDWAALS = 51552.9170 EELEC = -484335.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 373749.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318001.5633 EKtot = 77771.9113 EPtot = -395773.4746 BOND = 1440.5072 ANGLE = 3794.4439 DIHED = 5411.3997 1-4 NB = 1776.7974 1-4 EEL = 24272.3963 VDWAALS = 52518.3468 EELEC = -484987.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 373750.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318002.3114 EKtot = 78046.0967 EPtot = -396048.4082 BOND = 1445.7118 ANGLE = 3725.8873 DIHED = 5427.6454 1-4 NB = 1783.8098 1-4 EEL = 24353.2693 VDWAALS = 51934.7366 EELEC = -484719.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 373751.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318001.6808 EKtot = 78140.8880 EPtot = -396142.5688 BOND = 1389.1715 ANGLE = 3775.1097 DIHED = 5399.6536 1-4 NB = 1817.8827 1-4 EEL = 24249.6801 VDWAALS = 52079.3714 EELEC = -484853.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 373752.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318003.0661 EKtot = 78224.4702 EPtot = -396227.5363 BOND = 1362.2709 ANGLE = 3738.2123 DIHED = 5381.6711 1-4 NB = 1814.3535 1-4 EEL = 24266.9002 VDWAALS = 52463.4479 EELEC = -485254.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 373753.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318002.1755 EKtot = 78076.9480 EPtot = -396079.1235 BOND = 1405.3921 ANGLE = 3699.6748 DIHED = 5398.2285 1-4 NB = 1797.4441 1-4 EEL = 24378.5172 VDWAALS = 52606.2900 EELEC = -485364.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 373754.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318002.4821 EKtot = 77835.3417 EPtot = -395837.8238 BOND = 1402.0671 ANGLE = 3742.1374 DIHED = 5419.3389 1-4 NB = 1804.5267 1-4 EEL = 24346.3434 VDWAALS = 52504.7484 EELEC = -485056.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 373755.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318003.1122 EKtot = 77920.7443 EPtot = -395923.8565 BOND = 1387.6615 ANGLE = 3741.0759 DIHED = 5420.6548 1-4 NB = 1789.8683 1-4 EEL = 24388.7564 VDWAALS = 52469.5055 EELEC = -485121.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 373756.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318003.4262 EKtot = 78341.3627 EPtot = -396344.7889 BOND = 1398.6222 ANGLE = 3684.4710 DIHED = 5426.6893 1-4 NB = 1781.5804 1-4 EEL = 24299.2745 VDWAALS = 52354.7410 EELEC = -485290.1672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 373757.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318002.9960 EKtot = 78220.1943 EPtot = -396223.1903 BOND = 1399.9074 ANGLE = 3725.9034 DIHED = 5447.8205 1-4 NB = 1798.0590 1-4 EEL = 24339.5790 VDWAALS = 52686.7807 EELEC = -485621.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 373758.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318001.8570 EKtot = 77838.4824 EPtot = -395840.3394 BOND = 1426.1939 ANGLE = 3696.0643 DIHED = 5416.7045 1-4 NB = 1781.7507 1-4 EEL = 24311.9452 VDWAALS = 52499.7278 EELEC = -484972.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 373759.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318002.3696 EKtot = 78044.2108 EPtot = -396046.5804 BOND = 1455.2787 ANGLE = 3708.4636 DIHED = 5427.5846 1-4 NB = 1751.4541 1-4 EEL = 24313.8596 VDWAALS = 52242.8023 EELEC = -484946.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 373760.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318003.2509 EKtot = 78562.8724 EPtot = -396566.1233 BOND = 1394.2967 ANGLE = 3685.9244 DIHED = 5425.0125 1-4 NB = 1816.8040 1-4 EEL = 24417.4426 VDWAALS = 52472.7755 EELEC = -485778.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 373761.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318002.3115 EKtot = 78081.3286 EPtot = -396083.6401 BOND = 1375.8515 ANGLE = 3659.2232 DIHED = 5431.5379 1-4 NB = 1807.2746 1-4 EEL = 24369.1542 VDWAALS = 52401.4086 EELEC = -485128.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 373762.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318002.8591 EKtot = 78083.5919 EPtot = -396086.4510 BOND = 1361.0518 ANGLE = 3717.8234 DIHED = 5371.3034 1-4 NB = 1838.1807 1-4 EEL = 24386.8953 VDWAALS = 52752.9233 EELEC = -485514.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 373763.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318002.7341 EKtot = 78204.5410 EPtot = -396207.2751 BOND = 1419.6464 ANGLE = 3762.9473 DIHED = 5391.2124 1-4 NB = 1786.4454 1-4 EEL = 24361.9644 VDWAALS = 52307.2177 EELEC = -485236.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 373764.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318002.1336 EKtot = 78065.0634 EPtot = -396067.1970 BOND = 1344.5709 ANGLE = 3749.6840 DIHED = 5429.0083 1-4 NB = 1805.3214 1-4 EEL = 24269.7405 VDWAALS = 52309.9768 EELEC = -484975.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 373765.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318002.3314 EKtot = 78021.0160 EPtot = -396023.3474 BOND = 1454.6625 ANGLE = 3679.9976 DIHED = 5414.7586 1-4 NB = 1792.8086 1-4 EEL = 24325.1353 VDWAALS = 52489.0009 EELEC = -485179.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 373766.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318002.0618 EKtot = 78197.5478 EPtot = -396199.6096 BOND = 1387.7858 ANGLE = 3668.4156 DIHED = 5390.1084 1-4 NB = 1771.4346 1-4 EEL = 24271.4144 VDWAALS = 52835.1704 EELEC = -485523.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 373767.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318003.9353 EKtot = 78161.1955 EPtot = -396165.1308 BOND = 1407.2455 ANGLE = 3681.0755 DIHED = 5401.3878 1-4 NB = 1814.0698 1-4 EEL = 24336.1539 VDWAALS = 52319.0226 EELEC = -485124.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 373768.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318003.0732 EKtot = 78187.7092 EPtot = -396190.7824 BOND = 1363.4626 ANGLE = 3682.6452 DIHED = 5397.7385 1-4 NB = 1812.9508 1-4 EEL = 24411.2985 VDWAALS = 52601.6747 EELEC = -485460.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 373769.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318005.2037 EKtot = 78207.5891 EPtot = -396212.7928 BOND = 1424.1885 ANGLE = 3664.0880 DIHED = 5440.5865 1-4 NB = 1789.2185 1-4 EEL = 24385.8188 VDWAALS = 52305.1216 EELEC = -485221.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 373770.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318003.0662 EKtot = 78072.0136 EPtot = -396075.0798 BOND = 1402.9478 ANGLE = 3528.8969 DIHED = 5403.5572 1-4 NB = 1809.1410 1-4 EEL = 24345.3561 VDWAALS = 52796.2562 EELEC = -485361.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 373771.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318002.9968 EKtot = 78147.7660 EPtot = -396150.7629 BOND = 1356.4128 ANGLE = 3659.2779 DIHED = 5410.5850 1-4 NB = 1792.9014 1-4 EEL = 24381.3175 VDWAALS = 52499.6843 EELEC = -485250.9417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 373772.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318002.8867 EKtot = 78173.2464 EPtot = -396176.1331 BOND = 1432.2587 ANGLE = 3680.6496 DIHED = 5406.3118 1-4 NB = 1809.3780 1-4 EEL = 24368.2760 VDWAALS = 52797.0251 EELEC = -485670.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 373773.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318004.4382 EKtot = 78339.1907 EPtot = -396343.6289 BOND = 1369.1570 ANGLE = 3610.0140 DIHED = 5415.7982 1-4 NB = 1789.6614 1-4 EEL = 24345.0063 VDWAALS = 52044.0939 EELEC = -484917.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 373774.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318003.3602 EKtot = 78528.9997 EPtot = -396532.3599 BOND = 1381.2582 ANGLE = 3694.8363 DIHED = 5397.7223 1-4 NB = 1790.4072 1-4 EEL = 24279.1563 VDWAALS = 52540.2368 EELEC = -485615.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 373775.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318001.5214 EKtot = 77890.4694 EPtot = -395891.9907 BOND = 1405.9076 ANGLE = 3697.6678 DIHED = 5399.5953 1-4 NB = 1808.5272 1-4 EEL = 24441.7273 VDWAALS = 52709.5085 EELEC = -485354.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 373776.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318004.2025 EKtot = 77911.1494 EPtot = -395915.3519 BOND = 1357.2668 ANGLE = 3633.3332 DIHED = 5383.7068 1-4 NB = 1798.5935 1-4 EEL = 24352.8785 VDWAALS = 52645.3827 EELEC = -485086.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 373777.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318003.0295 EKtot = 77936.5689 EPtot = -395939.5984 BOND = 1343.6370 ANGLE = 3625.2966 DIHED = 5405.3212 1-4 NB = 1808.0536 1-4 EEL = 24366.4865 VDWAALS = 51841.9679 EELEC = -484330.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 373778.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318002.5134 EKtot = 78126.5859 EPtot = -396129.0993 BOND = 1381.4002 ANGLE = 3741.1288 DIHED = 5383.6170 1-4 NB = 1786.8288 1-4 EEL = 24244.1664 VDWAALS = 52944.4302 EELEC = -485610.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 373779.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318003.1528 EKtot = 78019.9687 EPtot = -396023.1215 BOND = 1346.7765 ANGLE = 3712.5899 DIHED = 5379.3328 1-4 NB = 1796.7403 1-4 EEL = 24369.4238 VDWAALS = 51917.5819 EELEC = -484545.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 373780.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318002.8758 EKtot = 78200.8312 EPtot = -396203.7070 BOND = 1365.9587 ANGLE = 3669.5895 DIHED = 5389.2862 1-4 NB = 1798.6724 1-4 EEL = 24341.6694 VDWAALS = 52366.6627 EELEC = -485135.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 373781.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318001.2251 EKtot = 78032.7330 EPtot = -396033.9581 BOND = 1382.8759 ANGLE = 3678.3826 DIHED = 5349.6355 1-4 NB = 1792.5491 1-4 EEL = 24360.2074 VDWAALS = 52363.6700 EELEC = -484961.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 373782.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318001.4495 EKtot = 78030.2911 EPtot = -396031.7407 BOND = 1421.1753 ANGLE = 3718.0762 DIHED = 5393.5560 1-4 NB = 1792.4274 1-4 EEL = 24330.8210 VDWAALS = 52545.7376 EELEC = -485233.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 373783.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318002.0574 EKtot = 77794.2179 EPtot = -395796.2753 BOND = 1375.2446 ANGLE = 3679.6024 DIHED = 5451.1186 1-4 NB = 1795.8296 1-4 EEL = 24301.9656 VDWAALS = 52068.2640 EELEC = -484468.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 373784.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318001.2539 EKtot = 78097.7408 EPtot = -396098.9947 BOND = 1358.4117 ANGLE = 3738.5584 DIHED = 5391.2045 1-4 NB = 1804.9773 1-4 EEL = 24386.6648 VDWAALS = 52774.3946 EELEC = -485553.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 373785.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318001.6919 EKtot = 77941.6436 EPtot = -395943.3355 BOND = 1311.2148 ANGLE = 3734.4292 DIHED = 5414.8132 1-4 NB = 1804.4775 1-4 EEL = 24247.0564 VDWAALS = 52490.3584 EELEC = -484945.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 373786.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318001.7316 EKtot = 78261.6078 EPtot = -396263.3394 BOND = 1345.0685 ANGLE = 3698.1588 DIHED = 5397.2316 1-4 NB = 1811.0642 1-4 EEL = 24334.6492 VDWAALS = 52259.2704 EELEC = -485108.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 373787.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318003.8342 EKtot = 78447.1126 EPtot = -396450.9468 BOND = 1381.6259 ANGLE = 3684.1425 DIHED = 5403.4290 1-4 NB = 1802.7432 1-4 EEL = 24357.4889 VDWAALS = 52546.6726 EELEC = -485627.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 373788.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318002.6062 EKtot = 78035.2679 EPtot = -396037.8741 BOND = 1322.3791 ANGLE = 3676.7359 DIHED = 5408.0501 1-4 NB = 1790.8276 1-4 EEL = 24355.5240 VDWAALS = 51569.0600 EELEC = -484160.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 373789.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318002.0811 EKtot = 78178.0405 EPtot = -396180.1217 BOND = 1403.0706 ANGLE = 3706.9605 DIHED = 5359.6797 1-4 NB = 1783.0543 1-4 EEL = 24341.3351 VDWAALS = 51633.6486 EELEC = -484407.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 373790.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318002.7838 EKtot = 78221.6462 EPtot = -396224.4300 BOND = 1380.7153 ANGLE = 3627.2199 DIHED = 5446.3987 1-4 NB = 1771.4803 1-4 EEL = 24351.4784 VDWAALS = 52354.0995 EELEC = -485155.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 373791.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318002.1435 EKtot = 78429.2789 EPtot = -396431.4224 BOND = 1387.9459 ANGLE = 3682.3379 DIHED = 5426.2919 1-4 NB = 1786.8242 1-4 EEL = 24358.1461 VDWAALS = 52285.6263 EELEC = -485358.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 373792.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318003.5917 EKtot = 78122.0680 EPtot = -396125.6597 BOND = 1382.3258 ANGLE = 3644.9288 DIHED = 5449.4667 1-4 NB = 1779.1856 1-4 EEL = 24324.3538 VDWAALS = 52351.7695 EELEC = -485057.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 373793.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318002.2728 EKtot = 78416.7117 EPtot = -396418.9845 BOND = 1369.8578 ANGLE = 3693.0889 DIHED = 5397.0028 1-4 NB = 1786.8596 1-4 EEL = 24331.6589 VDWAALS = 51902.3428 EELEC = -484899.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 373794.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -317999.8826 EKtot = 77780.6992 EPtot = -395780.5818 BOND = 1459.4255 ANGLE = 3761.1183 DIHED = 5444.9468 1-4 NB = 1791.8082 1-4 EEL = 24272.2676 VDWAALS = 52770.2407 EELEC = -485280.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 373795.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318001.7609 EKtot = 77954.5497 EPtot = -395956.3106 BOND = 1371.1261 ANGLE = 3731.6884 DIHED = 5413.6335 1-4 NB = 1784.9811 1-4 EEL = 24335.8968 VDWAALS = 52385.3611 EELEC = -484978.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 373796.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318001.7281 EKtot = 78174.5994 EPtot = -396176.3274 BOND = 1380.9073 ANGLE = 3754.1400 DIHED = 5432.7640 1-4 NB = 1789.7418 1-4 EEL = 24283.5914 VDWAALS = 52448.2582 EELEC = -485265.7302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 373797.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318003.1938 EKtot = 78091.4480 EPtot = -396094.6417 BOND = 1378.4780 ANGLE = 3688.4053 DIHED = 5383.4136 1-4 NB = 1772.0232 1-4 EEL = 24359.8385 VDWAALS = 52047.5438 EELEC = -484724.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 373798.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318001.8412 EKtot = 78171.1422 EPtot = -396172.9833 BOND = 1417.7246 ANGLE = 3665.9746 DIHED = 5450.0243 1-4 NB = 1786.9041 1-4 EEL = 24337.3217 VDWAALS = 52830.8696 EELEC = -485661.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 373799.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318002.9760 EKtot = 77913.4827 EPtot = -395916.4587 BOND = 1431.3076 ANGLE = 3682.2366 DIHED = 5361.4020 1-4 NB = 1764.7072 1-4 EEL = 24315.4869 VDWAALS = 52328.7518 EELEC = -484800.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 373800.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318002.8407 EKtot = 77764.2394 EPtot = -395767.0801 BOND = 1395.0430 ANGLE = 3670.2878 DIHED = 5423.9768 1-4 NB = 1801.9659 1-4 EEL = 24399.1552 VDWAALS = 52307.9435 EELEC = -484765.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3996E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 373800.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318003.5496 EKtot = 78144.0612 EPtot = -396147.6108 BOND = 1396.2509 ANGLE = 3703.8323 DIHED = 5403.5999 1-4 NB = 1792.7931 1-4 EEL = 24357.2963 VDWAALS = 52425.6269 EELEC = -485227.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7737E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 373800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 1.0759 EKtot = 177.8841 EPtot = 178.2734 BOND = 30.7162 ANGLE = 47.0504 DIHED = 25.4519 1-4 NB = 18.4110 1-4 EEL = 47.3216 VDWAALS = 313.6125 EELEC = 382.1682 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.2456 Ewald error estimate: 0.4465E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8916.65 30.32 | Nonbond 19739.72 67.12 | Bond 4.15 0.01 | Angle 30.04 0.10 | Dihedral 119.88 0.41 | Shake 172.73 0.59 | RunMD 424.38 1.44 | Other 1.16 0.00 | ------------------------------ | Total 29408.71 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 895.33 3.04 | Build List 919.81 3.13 | --------------------------------- | Total 1815.14 6.17 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11376.74 38.68 | Exclude Masked 255.95 0.87 | Other 1229.79 4.18 | --------------------------------- | Total 12862.48 43.74 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 340.31 1.16 | Grid Charges 277.09 0.94 | Scalar Sum 1306.66 4.44 | Gradient Sum 466.50 1.59 | FFT 2615.14 8.89 | --------------------------------- | Total 5005.69 17.02 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.15 0.16 | Image Reassign 9.67 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 55.88 0.19 | Master Setup CPU time: 1.03 seconds | Master NonSetup CPU time: 31015.70 seconds | Master Total CPU time: 31016.73 seconds 8.62 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31098 seconds | Master Total wall time: 31099 seconds 8.64 hours