------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/22/2009 at 22:55:56 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod387.out | INPCRD: 123_1SVT_chainA_apo_prod386.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod387.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod387.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 =379800.000 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) = 379801.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317996.8208 EKtot = 78169.5585 EPtot = -396166.3793 BOND = 1386.9571 ANGLE = 3653.4167 DIHED = 5449.4060 1-4 NB = 1787.2033 1-4 EEL = 24338.9720 VDWAALS = 52273.6466 EELEC = -485055.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 379802.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317996.0587 EKtot = 77871.9301 EPtot = -395867.9888 BOND = 1412.7296 ANGLE = 3691.6824 DIHED = 5432.4196 1-4 NB = 1783.6357 1-4 EEL = 24378.4260 VDWAALS = 51773.9324 EELEC = -484340.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 379803.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -317997.2852 EKtot = 77875.0548 EPtot = -395872.3399 BOND = 1428.8047 ANGLE = 3674.5830 DIHED = 5397.9719 1-4 NB = 1788.4489 1-4 EEL = 24299.5672 VDWAALS = 52424.0358 EELEC = -484885.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 379804.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317999.1454 EKtot = 78262.7349 EPtot = -396261.8803 BOND = 1388.7355 ANGLE = 3675.9640 DIHED = 5441.5866 1-4 NB = 1783.7406 1-4 EEL = 24398.0391 VDWAALS = 52559.2467 EELEC = -485509.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 379805.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.7642 EKtot = 78294.5904 EPtot = -396293.3546 BOND = 1396.1145 ANGLE = 3680.2501 DIHED = 5408.9652 1-4 NB = 1793.4855 1-4 EEL = 24425.7350 VDWAALS = 52424.5785 EELEC = -485422.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 379806.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317997.7721 EKtot = 78110.8654 EPtot = -396108.6374 BOND = 1409.9750 ANGLE = 3676.2274 DIHED = 5412.6361 1-4 NB = 1772.0012 1-4 EEL = 24330.7368 VDWAALS = 51939.2511 EELEC = -484649.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 379807.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317999.9494 EKtot = 78399.6209 EPtot = -396399.5703 BOND = 1355.4836 ANGLE = 3711.5914 DIHED = 5409.6021 1-4 NB = 1813.5174 1-4 EEL = 24301.0857 VDWAALS = 52898.2056 EELEC = -485889.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 379808.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317996.9791 EKtot = 78173.1471 EPtot = -396170.1262 BOND = 1402.5764 ANGLE = 3653.6746 DIHED = 5319.3926 1-4 NB = 1803.4074 1-4 EEL = 24382.4889 VDWAALS = 52340.3885 EELEC = -485072.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 379809.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317997.7475 EKtot = 78265.7742 EPtot = -396263.5217 BOND = 1356.8233 ANGLE = 3674.0567 DIHED = 5399.8871 1-4 NB = 1810.6239 1-4 EEL = 24352.5553 VDWAALS = 52038.0024 EELEC = -484895.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 379810.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317998.1186 EKtot = 77895.3501 EPtot = -395893.4688 BOND = 1400.1719 ANGLE = 3660.4810 DIHED = 5392.5726 1-4 NB = 1786.5962 1-4 EEL = 24378.0088 VDWAALS = 52330.0339 EELEC = -484841.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 379811.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317997.8377 EKtot = 78224.7488 EPtot = -396222.5865 BOND = 1358.0427 ANGLE = 3687.2738 DIHED = 5385.4373 1-4 NB = 1774.2551 1-4 EEL = 24375.8904 VDWAALS = 52390.4971 EELEC = -485193.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 379812.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317998.3667 EKtot = 78384.1114 EPtot = -396382.4781 BOND = 1399.1308 ANGLE = 3672.8315 DIHED = 5373.4996 1-4 NB = 1786.9793 1-4 EEL = 24337.4957 VDWAALS = 52961.4253 EELEC = -485913.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 379813.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -317997.4121 EKtot = 78498.3080 EPtot = -396495.7201 BOND = 1357.2476 ANGLE = 3674.0023 DIHED = 5373.5626 1-4 NB = 1837.6993 1-4 EEL = 24443.7134 VDWAALS = 52025.6335 EELEC = -485207.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 379814.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317996.4391 EKtot = 78168.8717 EPtot = -396165.3108 BOND = 1358.8387 ANGLE = 3689.9648 DIHED = 5390.0235 1-4 NB = 1791.1879 1-4 EEL = 24366.3223 VDWAALS = 52172.1864 EELEC = -484933.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 379815.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -317997.0373 EKtot = 77768.9013 EPtot = -395765.9387 BOND = 1361.7592 ANGLE = 3670.1955 DIHED = 5468.5846 1-4 NB = 1778.0319 1-4 EEL = 24368.9541 VDWAALS = 52383.5629 EELEC = -484797.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 379816.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317997.3795 EKtot = 78081.5279 EPtot = -396078.9075 BOND = 1399.4155 ANGLE = 3646.1989 DIHED = 5388.3076 1-4 NB = 1778.9848 1-4 EEL = 24334.0530 VDWAALS = 52500.9092 EELEC = -485126.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 379817.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317996.5975 EKtot = 78211.1196 EPtot = -396207.7171 BOND = 1391.4319 ANGLE = 3695.8517 DIHED = 5430.4578 1-4 NB = 1793.0021 1-4 EEL = 24340.3481 VDWAALS = 52385.3714 EELEC = -485244.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 379818.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.0449 EKtot = 78162.0912 EPtot = -396160.1361 BOND = 1469.0455 ANGLE = 3643.5052 DIHED = 5410.6562 1-4 NB = 1776.6250 1-4 EEL = 24386.9714 VDWAALS = 52717.0588 EELEC = -485563.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 379819.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317997.9582 EKtot = 78254.9456 EPtot = -396252.9038 BOND = 1352.9017 ANGLE = 3678.0411 DIHED = 5380.3686 1-4 NB = 1800.3989 1-4 EEL = 24403.7232 VDWAALS = 52599.7233 EELEC = -485468.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 379820.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -317997.1688 EKtot = 77876.5880 EPtot = -395873.7568 BOND = 1403.3368 ANGLE = 3639.7324 DIHED = 5447.3710 1-4 NB = 1789.6376 1-4 EEL = 24329.9404 VDWAALS = 51944.6263 EELEC = -484428.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 379821.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317997.8927 EKtot = 78011.2693 EPtot = -396009.1620 BOND = 1320.3752 ANGLE = 3669.1191 DIHED = 5388.5229 1-4 NB = 1787.5870 1-4 EEL = 24327.9023 VDWAALS = 52831.7143 EELEC = -485334.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 379822.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317997.3786 EKtot = 78040.6325 EPtot = -396038.0111 BOND = 1385.3985 ANGLE = 3672.7351 DIHED = 5416.7168 1-4 NB = 1797.7229 1-4 EEL = 24361.2391 VDWAALS = 52383.4127 EELEC = -485055.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 379823.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317997.9540 EKtot = 78018.3965 EPtot = -396016.3505 BOND = 1327.7436 ANGLE = 3721.3822 DIHED = 5436.9896 1-4 NB = 1809.2086 1-4 EEL = 24382.8375 VDWAALS = 52421.4839 EELEC = -485115.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 379824.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317997.8401 EKtot = 78079.3967 EPtot = -396077.2367 BOND = 1421.9893 ANGLE = 3714.3051 DIHED = 5404.9320 1-4 NB = 1767.3046 1-4 EEL = 24299.3109 VDWAALS = 52698.3955 EELEC = -485383.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 379825.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317998.2125 EKtot = 78274.1535 EPtot = -396272.3660 BOND = 1391.3032 ANGLE = 3644.4147 DIHED = 5390.0979 1-4 NB = 1805.9736 1-4 EEL = 24316.5683 VDWAALS = 52441.0293 EELEC = -485261.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 379826.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -317997.6075 EKtot = 77948.2612 EPtot = -395945.8687 BOND = 1420.1322 ANGLE = 3661.0975 DIHED = 5398.7880 1-4 NB = 1790.8169 1-4 EEL = 24332.1640 VDWAALS = 52527.3390 EELEC = -485076.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 379827.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317997.4786 EKtot = 78285.5331 EPtot = -396283.0116 BOND = 1391.5978 ANGLE = 3712.4754 DIHED = 5404.9596 1-4 NB = 1753.6043 1-4 EEL = 24302.1329 VDWAALS = 52563.9317 EELEC = -485411.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 379828.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317997.9385 EKtot = 77940.9550 EPtot = -395938.8934 BOND = 1379.7227 ANGLE = 3718.4009 DIHED = 5397.9660 1-4 NB = 1787.2151 1-4 EEL = 24364.1018 VDWAALS = 53015.2329 EELEC = -485601.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 379829.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -317999.6024 EKtot = 78493.4637 EPtot = -396493.0661 BOND = 1419.9439 ANGLE = 3613.8550 DIHED = 5422.8697 1-4 NB = 1793.4057 1-4 EEL = 24313.6389 VDWAALS = 52450.7274 EELEC = -485507.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 379830.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317999.4878 EKtot = 78408.4086 EPtot = -396407.8964 BOND = 1399.4482 ANGLE = 3658.5570 DIHED = 5400.4062 1-4 NB = 1785.8141 1-4 EEL = 24443.5180 VDWAALS = 52870.3806 EELEC = -485966.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 379831.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317997.6086 EKtot = 78163.6462 EPtot = -396161.2548 BOND = 1358.8856 ANGLE = 3664.5392 DIHED = 5390.0494 1-4 NB = 1802.9432 1-4 EEL = 24384.9775 VDWAALS = 52516.2655 EELEC = -485278.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 379832.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.5771 EKtot = 78220.7894 EPtot = -396218.3665 BOND = 1382.6325 ANGLE = 3627.8355 DIHED = 5400.1098 1-4 NB = 1783.4297 1-4 EEL = 24293.0720 VDWAALS = 51927.3479 EELEC = -484632.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 379833.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317997.7520 EKtot = 78196.0510 EPtot = -396193.8030 BOND = 1410.5595 ANGLE = 3598.5815 DIHED = 5425.1631 1-4 NB = 1765.5186 1-4 EEL = 24342.5003 VDWAALS = 52400.6501 EELEC = -485136.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 379834.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317997.7987 EKtot = 77945.5945 EPtot = -395943.3932 BOND = 1362.9535 ANGLE = 3782.3568 DIHED = 5381.0614 1-4 NB = 1766.5550 1-4 EEL = 24309.6749 VDWAALS = 52080.2340 EELEC = -484626.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 379835.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -317998.0561 EKtot = 77808.6938 EPtot = -395806.7499 BOND = 1346.0516 ANGLE = 3719.9232 DIHED = 5394.0135 1-4 NB = 1804.5459 1-4 EEL = 24346.8156 VDWAALS = 52227.7247 EELEC = -484645.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 379836.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -317996.6601 EKtot = 77924.6488 EPtot = -395921.3089 BOND = 1434.4083 ANGLE = 3643.1269 DIHED = 5438.0498 1-4 NB = 1800.4676 1-4 EEL = 24396.2674 VDWAALS = 52078.8115 EELEC = -484712.4403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 379837.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -317998.2577 EKtot = 77981.0775 EPtot = -395979.3352 BOND = 1403.9024 ANGLE = 3666.6156 DIHED = 5384.7148 1-4 NB = 1790.7600 1-4 EEL = 24356.4594 VDWAALS = 52061.3831 EELEC = -484643.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 379838.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.7199 EKtot = 78099.5426 EPtot = -396096.2625 BOND = 1418.4749 ANGLE = 3714.1689 DIHED = 5406.6922 1-4 NB = 1761.5806 1-4 EEL = 24325.6634 VDWAALS = 52074.2572 EELEC = -484797.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 379839.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317997.8377 EKtot = 78084.0671 EPtot = -396081.9048 BOND = 1349.0892 ANGLE = 3734.5102 DIHED = 5388.4567 1-4 NB = 1774.5906 1-4 EEL = 24323.5499 VDWAALS = 52957.0654 EELEC = -485609.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 379840.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317997.8598 EKtot = 78078.4092 EPtot = -396076.2690 BOND = 1365.7664 ANGLE = 3768.0119 DIHED = 5437.3291 1-4 NB = 1786.1932 1-4 EEL = 24354.2296 VDWAALS = 52825.1774 EELEC = -485612.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5257E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 379841.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317997.7193 EKtot = 78089.5143 EPtot = -396087.2336 BOND = 1387.9618 ANGLE = 3716.9012 DIHED = 5399.0306 1-4 NB = 1795.2453 1-4 EEL = 24366.9137 VDWAALS = 52668.9686 EELEC = -485422.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 379842.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317998.0834 EKtot = 78114.3981 EPtot = -396112.4815 BOND = 1380.9817 ANGLE = 3682.6231 DIHED = 5409.6875 1-4 NB = 1751.5657 1-4 EEL = 24374.1903 VDWAALS = 52831.2554 EELEC = -485542.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 379843.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.6790 EKtot = 78102.7164 EPtot = -396100.3954 BOND = 1417.8784 ANGLE = 3650.3988 DIHED = 5381.5821 1-4 NB = 1790.0899 1-4 EEL = 24359.5229 VDWAALS = 52970.4230 EELEC = -485670.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 379844.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -317997.6252 EKtot = 77875.9102 EPtot = -395873.5355 BOND = 1359.2089 ANGLE = 3714.2132 DIHED = 5412.6799 1-4 NB = 1759.4756 1-4 EEL = 24324.7509 VDWAALS = 52282.2954 EELEC = -484726.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 379845.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317996.0547 EKtot = 78171.4682 EPtot = -396167.5229 BOND = 1337.3144 ANGLE = 3671.5798 DIHED = 5418.8428 1-4 NB = 1795.8460 1-4 EEL = 24390.6723 VDWAALS = 52083.2808 EELEC = -484865.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 379846.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -317997.3905 EKtot = 77847.9791 EPtot = -395845.3696 BOND = 1344.1696 ANGLE = 3623.7397 DIHED = 5394.1002 1-4 NB = 1803.1431 1-4 EEL = 24339.4344 VDWAALS = 51319.6552 EELEC = -483669.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 379847.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317996.5230 EKtot = 78247.3901 EPtot = -396243.9131 BOND = 1405.6136 ANGLE = 3669.3351 DIHED = 5397.1353 1-4 NB = 1766.4341 1-4 EEL = 24361.3274 VDWAALS = 52364.6161 EELEC = -485208.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 379848.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.9994 EKtot = 78215.0711 EPtot = -396213.0705 BOND = 1400.9048 ANGLE = 3660.7250 DIHED = 5400.4426 1-4 NB = 1789.9688 1-4 EEL = 24334.8217 VDWAALS = 52662.1347 EELEC = -485462.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 379849.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -317997.3514 EKtot = 77833.7184 EPtot = -395831.0698 BOND = 1417.5334 ANGLE = 3693.7525 DIHED = 5440.9266 1-4 NB = 1738.1766 1-4 EEL = 24330.0264 VDWAALS = 52422.5449 EELEC = -484874.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 379850.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -317998.5284 EKtot = 78427.9472 EPtot = -396426.4756 BOND = 1350.4807 ANGLE = 3645.5132 DIHED = 5409.2055 1-4 NB = 1777.8509 1-4 EEL = 24343.7564 VDWAALS = 52223.7486 EELEC = -485177.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 379851.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317996.8985 EKtot = 78004.2511 EPtot = -396001.1495 BOND = 1390.8340 ANGLE = 3642.9553 DIHED = 5413.0569 1-4 NB = 1796.0278 1-4 EEL = 24371.8129 VDWAALS = 52536.4138 EELEC = -485152.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 379852.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317996.9192 EKtot = 78319.6870 EPtot = -396316.6061 BOND = 1395.0551 ANGLE = 3640.9522 DIHED = 5377.9052 1-4 NB = 1733.5677 1-4 EEL = 24354.6130 VDWAALS = 52603.6509 EELEC = -485422.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 379853.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317999.6981 EKtot = 78164.1102 EPtot = -396163.8084 BOND = 1307.4680 ANGLE = 3622.3359 DIHED = 5398.8650 1-4 NB = 1810.1047 1-4 EEL = 24410.5671 VDWAALS = 52840.0699 EELEC = -485553.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 379854.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317997.5105 EKtot = 77939.9588 EPtot = -395937.4693 BOND = 1376.2537 ANGLE = 3599.7889 DIHED = 5433.6994 1-4 NB = 1761.2426 1-4 EEL = 24294.8865 VDWAALS = 52200.6507 EELEC = -484603.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 379855.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317998.3493 EKtot = 78231.3124 EPtot = -396229.6617 BOND = 1382.3876 ANGLE = 3653.8695 DIHED = 5389.5359 1-4 NB = 1773.9335 1-4 EEL = 24372.5012 VDWAALS = 52493.4957 EELEC = -485295.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 379856.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318000.4800 EKtot = 78420.4850 EPtot = -396420.9649 BOND = 1365.0657 ANGLE = 3671.6118 DIHED = 5392.8825 1-4 NB = 1794.3438 1-4 EEL = 24361.3895 VDWAALS = 52376.8170 EELEC = -485383.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 379857.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317997.3837 EKtot = 78093.9188 EPtot = -396091.3025 BOND = 1401.9403 ANGLE = 3702.8389 DIHED = 5394.8621 1-4 NB = 1756.2346 1-4 EEL = 24320.5780 VDWAALS = 52959.9863 EELEC = -485627.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 379858.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317999.3690 EKtot = 78353.5018 EPtot = -396352.8708 BOND = 1381.7390 ANGLE = 3654.3148 DIHED = 5430.1908 1-4 NB = 1797.2069 1-4 EEL = 24327.9021 VDWAALS = 52264.5281 EELEC = -485208.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 379859.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317997.7814 EKtot = 78082.0155 EPtot = -396079.7969 BOND = 1394.7507 ANGLE = 3687.0052 DIHED = 5396.6276 1-4 NB = 1785.7102 1-4 EEL = 24362.0875 VDWAALS = 52915.8383 EELEC = -485621.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 379860.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317998.3436 EKtot = 77903.6817 EPtot = -395902.0253 BOND = 1388.0628 ANGLE = 3723.1595 DIHED = 5393.5587 1-4 NB = 1818.0705 1-4 EEL = 24399.1930 VDWAALS = 52137.3406 EELEC = -484761.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 379861.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317999.1240 EKtot = 78124.0199 EPtot = -396123.1439 BOND = 1405.3449 ANGLE = 3685.9248 DIHED = 5418.7886 1-4 NB = 1738.4178 1-4 EEL = 24400.6414 VDWAALS = 52224.4420 EELEC = -484996.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 379862.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317999.3029 EKtot = 78084.6667 EPtot = -396083.9697 BOND = 1369.3699 ANGLE = 3662.1402 DIHED = 5389.4328 1-4 NB = 1815.7007 1-4 EEL = 24405.3739 VDWAALS = 52302.4901 EELEC = -485028.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 379863.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.0067 EKtot = 77956.9911 EPtot = -395954.9977 BOND = 1314.8173 ANGLE = 3691.8264 DIHED = 5382.7847 1-4 NB = 1815.4733 1-4 EEL = 24407.3702 VDWAALS = 52432.0618 EELEC = -484999.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 379864.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317997.8768 EKtot = 78270.1613 EPtot = -396268.0382 BOND = 1368.3076 ANGLE = 3671.1266 DIHED = 5362.8622 1-4 NB = 1763.1914 1-4 EEL = 24347.9011 VDWAALS = 52039.5192 EELEC = -484820.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 379865.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -317998.2605 EKtot = 78466.2333 EPtot = -396464.4938 BOND = 1344.0405 ANGLE = 3682.5020 DIHED = 5346.5941 1-4 NB = 1823.5102 1-4 EEL = 24416.2577 VDWAALS = 51941.6675 EELEC = -485019.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 379866.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.5057 EKtot = 78104.1813 EPtot = -396101.6870 BOND = 1365.3817 ANGLE = 3688.6653 DIHED = 5402.8624 1-4 NB = 1805.1370 1-4 EEL = 24315.2582 VDWAALS = 52363.7764 EELEC = -485042.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 379867.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317999.1473 EKtot = 78130.2330 EPtot = -396129.3803 BOND = 1364.5352 ANGLE = 3687.4385 DIHED = 5409.0921 1-4 NB = 1785.2515 1-4 EEL = 24312.5761 VDWAALS = 52413.4311 EELEC = -485101.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 379868.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318000.5637 EKtot = 78277.7084 EPtot = -396278.2721 BOND = 1359.5973 ANGLE = 3689.0454 DIHED = 5427.7291 1-4 NB = 1770.5973 1-4 EEL = 24383.2552 VDWAALS = 52018.8045 EELEC = -484927.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 379869.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317998.5980 EKtot = 78289.5237 EPtot = -396288.1217 BOND = 1383.2403 ANGLE = 3619.1267 DIHED = 5443.2407 1-4 NB = 1774.4568 1-4 EEL = 24341.8976 VDWAALS = 52642.3989 EELEC = -485492.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 379870.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317998.1652 EKtot = 78032.6729 EPtot = -396030.8381 BOND = 1392.5508 ANGLE = 3680.4077 DIHED = 5418.5039 1-4 NB = 1761.2058 1-4 EEL = 24342.7252 VDWAALS = 52526.2123 EELEC = -485152.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7551E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 379871.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318000.3032 EKtot = 78028.3824 EPtot = -396028.6856 BOND = 1332.3507 ANGLE = 3602.8205 DIHED = 5401.6934 1-4 NB = 1774.0516 1-4 EEL = 24345.5205 VDWAALS = 52341.2975 EELEC = -484826.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 379872.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317997.2329 EKtot = 78147.9048 EPtot = -396145.1376 BOND = 1399.6555 ANGLE = 3631.6861 DIHED = 5391.5175 1-4 NB = 1798.3642 1-4 EEL = 24341.5939 VDWAALS = 52426.9150 EELEC = -485134.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 379873.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317997.9458 EKtot = 78154.2499 EPtot = -396152.1957 BOND = 1382.4918 ANGLE = 3701.7383 DIHED = 5420.5263 1-4 NB = 1806.2452 1-4 EEL = 24400.7622 VDWAALS = 52268.8208 EELEC = -485132.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 379874.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317998.9848 EKtot = 78208.5754 EPtot = -396207.5602 BOND = 1374.9119 ANGLE = 3720.0258 DIHED = 5406.2950 1-4 NB = 1780.5553 1-4 EEL = 24361.2597 VDWAALS = 52085.9553 EELEC = -484936.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 379875.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317998.2353 EKtot = 78187.5698 EPtot = -396185.8052 BOND = 1295.1911 ANGLE = 3759.8546 DIHED = 5397.4988 1-4 NB = 1797.7264 1-4 EEL = 24401.5562 VDWAALS = 52023.7417 EELEC = -484861.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 379876.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317998.3788 EKtot = 78051.9634 EPtot = -396050.3422 BOND = 1346.4426 ANGLE = 3742.4041 DIHED = 5404.1834 1-4 NB = 1787.8936 1-4 EEL = 24363.3408 VDWAALS = 52191.0222 EELEC = -484885.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 379877.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318000.1684 EKtot = 78420.2651 EPtot = -396420.4334 BOND = 1370.7025 ANGLE = 3644.7675 DIHED = 5403.6892 1-4 NB = 1796.9557 1-4 EEL = 24401.0620 VDWAALS = 52672.3857 EELEC = -485709.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 379878.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317997.4458 EKtot = 78142.2302 EPtot = -396139.6760 BOND = 1424.4317 ANGLE = 3684.7651 DIHED = 5419.1904 1-4 NB = 1764.3438 1-4 EEL = 24363.0175 VDWAALS = 52777.1595 EELEC = -485572.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 379879.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317998.5466 EKtot = 77938.8603 EPtot = -395937.4069 BOND = 1400.9294 ANGLE = 3713.9366 DIHED = 5411.2735 1-4 NB = 1803.1451 1-4 EEL = 24351.1413 VDWAALS = 52565.8717 EELEC = -485183.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 379880.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.4401 EKtot = 78328.8300 EPtot = -396326.2701 BOND = 1413.9709 ANGLE = 3763.5437 DIHED = 5391.9800 1-4 NB = 1783.7526 1-4 EEL = 24365.2053 VDWAALS = 52490.8131 EELEC = -485535.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 379881.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317998.9595 EKtot = 78276.0900 EPtot = -396275.0495 BOND = 1434.9956 ANGLE = 3670.4554 DIHED = 5383.6270 1-4 NB = 1817.6787 1-4 EEL = 24370.4188 VDWAALS = 52476.8000 EELEC = -485429.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 379882.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -317995.9577 EKtot = 77849.1681 EPtot = -395845.1258 BOND = 1460.3321 ANGLE = 3833.2000 DIHED = 5413.5919 1-4 NB = 1760.8017 1-4 EEL = 24330.7510 VDWAALS = 52478.2997 EELEC = -485122.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 379883.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.9970 EKtot = 78234.8884 EPtot = -396232.8854 BOND = 1418.1948 ANGLE = 3653.6126 DIHED = 5367.2312 1-4 NB = 1798.5639 1-4 EEL = 24382.7616 VDWAALS = 52760.6911 EELEC = -485613.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 379884.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317999.2335 EKtot = 78064.5714 EPtot = -396063.8049 BOND = 1367.1893 ANGLE = 3735.2665 DIHED = 5439.7201 1-4 NB = 1786.7181 1-4 EEL = 24382.6780 VDWAALS = 52532.3527 EELEC = -485307.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 379885.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317998.0117 EKtot = 78222.3800 EPtot = -396220.3917 BOND = 1382.9471 ANGLE = 3780.1101 DIHED = 5405.0541 1-4 NB = 1771.4868 1-4 EEL = 24285.9108 VDWAALS = 52804.0808 EELEC = -485649.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 379886.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317998.5278 EKtot = 78357.0212 EPtot = -396355.5490 BOND = 1374.6179 ANGLE = 3731.5293 DIHED = 5414.0256 1-4 NB = 1793.1626 1-4 EEL = 24331.4606 VDWAALS = 52712.8973 EELEC = -485713.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 379887.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -317999.3837 EKtot = 77911.0238 EPtot = -395910.4075 BOND = 1417.8642 ANGLE = 3708.4400 DIHED = 5435.3480 1-4 NB = 1803.0041 1-4 EEL = 24376.1573 VDWAALS = 51984.6712 EELEC = -484635.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 379888.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.8651 EKtot = 78137.9818 EPtot = -396136.8469 BOND = 1392.3037 ANGLE = 3751.6349 DIHED = 5379.7326 1-4 NB = 1764.1996 1-4 EEL = 24369.4807 VDWAALS = 52677.1469 EELEC = -485471.3453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 379889.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317998.2287 EKtot = 78276.3782 EPtot = -396274.6068 BOND = 1390.8989 ANGLE = 3661.5415 DIHED = 5418.7723 1-4 NB = 1794.1039 1-4 EEL = 24335.3438 VDWAALS = 52407.0389 EELEC = -485282.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3261E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 379890.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317997.2994 EKtot = 77998.7236 EPtot = -395996.0230 BOND = 1387.2866 ANGLE = 3810.6803 DIHED = 5407.1014 1-4 NB = 1773.7323 1-4 EEL = 24322.9188 VDWAALS = 52421.5453 EELEC = -485119.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 379891.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -317998.5778 EKtot = 78455.0925 EPtot = -396453.6702 BOND = 1379.1239 ANGLE = 3784.0164 DIHED = 5429.8167 1-4 NB = 1753.7633 1-4 EEL = 24290.9427 VDWAALS = 52594.6882 EELEC = -485686.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 379892.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317999.0870 EKtot = 78382.0125 EPtot = -396381.0995 BOND = 1343.6437 ANGLE = 3719.7700 DIHED = 5410.8585 1-4 NB = 1803.9262 1-4 EEL = 24369.5696 VDWAALS = 52521.5092 EELEC = -485550.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 379893.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317997.3169 EKtot = 77963.1150 EPtot = -395960.4318 BOND = 1382.7703 ANGLE = 3721.9166 DIHED = 5386.3693 1-4 NB = 1772.1785 1-4 EEL = 24350.9107 VDWAALS = 52142.6153 EELEC = -484717.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 379894.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317997.5615 EKtot = 78244.4444 EPtot = -396242.0058 BOND = 1379.9293 ANGLE = 3709.3389 DIHED = 5402.2017 1-4 NB = 1794.6742 1-4 EEL = 24410.2002 VDWAALS = 52389.5088 EELEC = -485327.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 379895.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317996.6523 EKtot = 78212.2183 EPtot = -396208.8706 BOND = 1421.6204 ANGLE = 3712.5952 DIHED = 5364.4393 1-4 NB = 1793.5889 1-4 EEL = 24384.8759 VDWAALS = 52423.5051 EELEC = -485309.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 379896.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317997.0299 EKtot = 78033.5446 EPtot = -396030.5745 BOND = 1423.1747 ANGLE = 3649.7591 DIHED = 5452.5163 1-4 NB = 1783.8147 1-4 EEL = 24372.5603 VDWAALS = 51879.7231 EELEC = -484592.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 379897.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317998.4507 EKtot = 78329.8308 EPtot = -396328.2815 BOND = 1343.8729 ANGLE = 3639.5992 DIHED = 5410.8290 1-4 NB = 1799.3992 1-4 EEL = 24301.7172 VDWAALS = 52808.3135 EELEC = -485632.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 379898.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -317998.7705 EKtot = 78600.9584 EPtot = -396599.7289 BOND = 1374.7353 ANGLE = 3663.0489 DIHED = 5362.0766 1-4 NB = 1787.5589 1-4 EEL = 24362.6846 VDWAALS = 52815.7485 EELEC = -485965.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 379899.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317995.8260 EKtot = 78435.7583 EPtot = -396431.5843 BOND = 1419.3291 ANGLE = 3737.0971 DIHED = 5368.5545 1-4 NB = 1811.6837 1-4 EEL = 24352.2057 VDWAALS = 52804.1872 EELEC = -485924.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 379900.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317997.8365 EKtot = 78312.9067 EPtot = -396310.7432 BOND = 1410.1879 ANGLE = 3680.4748 DIHED = 5408.0581 1-4 NB = 1796.8190 1-4 EEL = 24367.3951 VDWAALS = 52473.4823 EELEC = -485447.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 379901.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.4182 EKtot = 78005.0181 EPtot = -396002.4363 BOND = 1400.4619 ANGLE = 3761.6077 DIHED = 5391.5230 1-4 NB = 1800.0774 1-4 EEL = 24368.0414 VDWAALS = 52092.3175 EELEC = -484816.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 379902.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317997.2282 EKtot = 78019.5163 EPtot = -396016.7446 BOND = 1370.0937 ANGLE = 3723.3419 DIHED = 5382.2375 1-4 NB = 1802.0935 1-4 EEL = 24321.2719 VDWAALS = 52826.4993 EELEC = -485442.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 379903.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317998.7177 EKtot = 78330.5151 EPtot = -396329.2329 BOND = 1378.9363 ANGLE = 3696.3404 DIHED = 5358.4737 1-4 NB = 1776.3747 1-4 EEL = 24292.5658 VDWAALS = 52833.8854 EELEC = -485665.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 379904.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317995.2780 EKtot = 77940.5180 EPtot = -395935.7960 BOND = 1386.2652 ANGLE = 3656.7271 DIHED = 5428.9840 1-4 NB = 1822.5450 1-4 EEL = 24340.8377 VDWAALS = 52111.0398 EELEC = -484682.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 379905.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317999.0572 EKtot = 78333.0519 EPtot = -396332.1092 BOND = 1402.6515 ANGLE = 3665.7538 DIHED = 5362.7831 1-4 NB = 1821.5171 1-4 EEL = 24341.9122 VDWAALS = 52445.0804 EELEC = -485371.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 379906.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -317998.8802 EKtot = 78343.6702 EPtot = -396342.5504 BOND = 1372.3170 ANGLE = 3752.6093 DIHED = 5410.3492 1-4 NB = 1781.5617 1-4 EEL = 24335.6009 VDWAALS = 52691.2228 EELEC = -485686.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 379907.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317998.5452 EKtot = 78175.4694 EPtot = -396174.0146 BOND = 1437.1924 ANGLE = 3632.5401 DIHED = 5410.0390 1-4 NB = 1789.3178 1-4 EEL = 24392.8031 VDWAALS = 52696.6975 EELEC = -485532.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 379908.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317997.0999 EKtot = 78093.5340 EPtot = -396090.6339 BOND = 1415.7661 ANGLE = 3749.7350 DIHED = 5399.6857 1-4 NB = 1795.2019 1-4 EEL = 24397.6646 VDWAALS = 52563.3848 EELEC = -485412.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 379909.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317997.7175 EKtot = 78058.9264 EPtot = -396056.6439 BOND = 1462.5109 ANGLE = 3744.1274 DIHED = 5390.4048 1-4 NB = 1776.8469 1-4 EEL = 24381.7809 VDWAALS = 52340.3742 EELEC = -485152.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 379910.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317997.0970 EKtot = 78133.6256 EPtot = -396130.7225 BOND = 1412.9547 ANGLE = 3731.7137 DIHED = 5398.8218 1-4 NB = 1830.5481 1-4 EEL = 24445.6996 VDWAALS = 52963.2834 EELEC = -485913.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 379911.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.9278 EKtot = 78049.3353 EPtot = -396047.2631 BOND = 1431.8436 ANGLE = 3707.0961 DIHED = 5428.9187 1-4 NB = 1799.4359 1-4 EEL = 24354.6680 VDWAALS = 53153.2427 EELEC = -485922.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 379912.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317997.3787 EKtot = 78227.8263 EPtot = -396225.2050 BOND = 1431.1442 ANGLE = 3655.2884 DIHED = 5418.1037 1-4 NB = 1786.7581 1-4 EEL = 24324.4287 VDWAALS = 52659.6305 EELEC = -485500.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 379913.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317997.4065 EKtot = 78437.4028 EPtot = -396434.8093 BOND = 1382.6717 ANGLE = 3781.9269 DIHED = 5407.5673 1-4 NB = 1810.9487 1-4 EEL = 24322.8740 VDWAALS = 53369.0848 EELEC = -486509.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 379914.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317997.0151 EKtot = 78191.5444 EPtot = -396188.5594 BOND = 1382.7416 ANGLE = 3747.8923 DIHED = 5374.8178 1-4 NB = 1802.6918 1-4 EEL = 24392.9996 VDWAALS = 52395.8840 EELEC = -485285.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 379915.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317996.9309 EKtot = 78291.6554 EPtot = -396288.5863 BOND = 1416.9421 ANGLE = 3700.7945 DIHED = 5369.8867 1-4 NB = 1767.9731 1-4 EEL = 24388.3356 VDWAALS = 52132.8685 EELEC = -485065.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 379916.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -317998.1970 EKtot = 78445.2950 EPtot = -396443.4921 BOND = 1400.7642 ANGLE = 3717.8370 DIHED = 5430.2254 1-4 NB = 1770.5054 1-4 EEL = 24372.6456 VDWAALS = 52220.1185 EELEC = -485355.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 379917.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -317995.0822 EKtot = 77837.2576 EPtot = -395832.3398 BOND = 1456.1157 ANGLE = 3740.9704 DIHED = 5387.6408 1-4 NB = 1776.5396 1-4 EEL = 24359.0927 VDWAALS = 52649.7114 EELEC = -485202.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 379918.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317997.0779 EKtot = 77942.4885 EPtot = -395939.5664 BOND = 1400.0854 ANGLE = 3718.7022 DIHED = 5358.4677 1-4 NB = 1802.9966 1-4 EEL = 24396.9545 VDWAALS = 52376.9642 EELEC = -484993.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 379919.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317995.7572 EKtot = 78027.7440 EPtot = -396023.5013 BOND = 1417.7341 ANGLE = 3732.8980 DIHED = 5345.0617 1-4 NB = 1810.3527 1-4 EEL = 24319.5448 VDWAALS = 52744.5942 EELEC = -485393.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 379920.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -317997.7075 EKtot = 77839.0040 EPtot = -395836.7115 BOND = 1431.5713 ANGLE = 3713.3548 DIHED = 5349.7661 1-4 NB = 1780.9193 1-4 EEL = 24348.1921 VDWAALS = 52064.4088 EELEC = -484524.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 379921.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317999.8389 EKtot = 78438.8176 EPtot = -396438.6565 BOND = 1329.4273 ANGLE = 3704.9519 DIHED = 5365.3853 1-4 NB = 1805.4732 1-4 EEL = 24386.6037 VDWAALS = 51753.9146 EELEC = -484784.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 379922.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317998.5787 EKtot = 77981.8150 EPtot = -395980.3937 BOND = 1399.2413 ANGLE = 3690.0809 DIHED = 5378.0592 1-4 NB = 1780.3065 1-4 EEL = 24414.1201 VDWAALS = 53000.1329 EELEC = -485642.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 379923.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317996.3939 EKtot = 78066.7043 EPtot = -396063.0981 BOND = 1410.3138 ANGLE = 3717.1051 DIHED = 5385.3341 1-4 NB = 1783.7364 1-4 EEL = 24351.4684 VDWAALS = 51875.1277 EELEC = -484586.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 379924.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.5131 EKtot = 78111.2933 EPtot = -396107.8065 BOND = 1447.8263 ANGLE = 3550.7825 DIHED = 5352.7820 1-4 NB = 1782.1245 1-4 EEL = 24367.8659 VDWAALS = 52109.1094 EELEC = -484718.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 379925.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317997.8689 EKtot = 78390.6942 EPtot = -396388.5632 BOND = 1396.5968 ANGLE = 3664.7854 DIHED = 5368.0177 1-4 NB = 1780.7265 1-4 EEL = 24317.8121 VDWAALS = 52757.9570 EELEC = -485674.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 379926.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317997.7416 EKtot = 78030.9132 EPtot = -396028.6548 BOND = 1366.4867 ANGLE = 3596.0821 DIHED = 5381.6595 1-4 NB = 1791.8622 1-4 EEL = 24350.6042 VDWAALS = 52474.0053 EELEC = -484989.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 379927.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317996.0894 EKtot = 78178.1911 EPtot = -396174.2805 BOND = 1403.9202 ANGLE = 3709.7305 DIHED = 5387.3036 1-4 NB = 1769.2063 1-4 EEL = 24345.5409 VDWAALS = 52357.2636 EELEC = -485147.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 379928.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -317997.6640 EKtot = 78502.2326 EPtot = -396499.8966 BOND = 1363.0842 ANGLE = 3628.0380 DIHED = 5404.1661 1-4 NB = 1774.2523 1-4 EEL = 24287.0929 VDWAALS = 52061.3228 EELEC = -485017.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 379929.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.8151 EKtot = 78122.1332 EPtot = -396119.9484 BOND = 1321.4531 ANGLE = 3646.3529 DIHED = 5354.9652 1-4 NB = 1800.1083 1-4 EEL = 24366.1333 VDWAALS = 52324.8882 EELEC = -484933.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 379930.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317997.7806 EKtot = 78012.4743 EPtot = -396010.2549 BOND = 1378.2788 ANGLE = 3720.3942 DIHED = 5382.8310 1-4 NB = 1777.0250 1-4 EEL = 24365.5479 VDWAALS = 52431.6578 EELEC = -485065.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 379931.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317998.9834 EKtot = 78274.5029 EPtot = -396273.4863 BOND = 1381.5941 ANGLE = 3657.4543 DIHED = 5371.9882 1-4 NB = 1791.4119 1-4 EEL = 24356.6128 VDWAALS = 52092.2889 EELEC = -484924.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 379932.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317997.7072 EKtot = 78223.6809 EPtot = -396221.3881 BOND = 1399.1882 ANGLE = 3678.4703 DIHED = 5385.0796 1-4 NB = 1760.7239 1-4 EEL = 24400.6387 VDWAALS = 52494.0957 EELEC = -485339.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 379933.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317997.2442 EKtot = 78184.3492 EPtot = -396181.5934 BOND = 1372.4905 ANGLE = 3710.0403 DIHED = 5380.7023 1-4 NB = 1798.0973 1-4 EEL = 24317.1689 VDWAALS = 52517.0942 EELEC = -485277.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 379934.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -317997.3277 EKtot = 78597.1846 EPtot = -396594.5123 BOND = 1399.4995 ANGLE = 3711.4254 DIHED = 5358.9997 1-4 NB = 1827.1928 1-4 EEL = 24333.9808 VDWAALS = 52691.9020 EELEC = -485917.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 379935.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317999.5234 EKtot = 78220.4690 EPtot = -396219.9924 BOND = 1387.2666 ANGLE = 3601.7287 DIHED = 5423.0592 1-4 NB = 1812.8963 1-4 EEL = 24441.3723 VDWAALS = 52699.9883 EELEC = -485586.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 379936.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317998.0252 EKtot = 78133.3525 EPtot = -396131.3778 BOND = 1364.0206 ANGLE = 3740.5607 DIHED = 5360.5702 1-4 NB = 1785.2796 1-4 EEL = 24335.4743 VDWAALS = 52481.0604 EELEC = -485198.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 379937.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -317997.9457 EKtot = 78424.4644 EPtot = -396422.4101 BOND = 1424.8181 ANGLE = 3641.4647 DIHED = 5395.0557 1-4 NB = 1830.8232 1-4 EEL = 24358.4005 VDWAALS = 52299.0381 EELEC = -485372.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 379938.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317997.4787 EKtot = 78315.8697 EPtot = -396313.3484 BOND = 1337.9810 ANGLE = 3685.1231 DIHED = 5391.7672 1-4 NB = 1802.8553 1-4 EEL = 24431.8004 VDWAALS = 52275.1492 EELEC = -485238.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 379939.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317996.1513 EKtot = 78248.2018 EPtot = -396244.3531 BOND = 1384.9613 ANGLE = 3789.1534 DIHED = 5338.3265 1-4 NB = 1813.1318 1-4 EEL = 24411.2199 VDWAALS = 51648.9709 EELEC = -484630.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 379940.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.8697 EKtot = 78233.9787 EPtot = -396231.8484 BOND = 1409.5951 ANGLE = 3713.6967 DIHED = 5355.7353 1-4 NB = 1772.3573 1-4 EEL = 24357.9352 VDWAALS = 51853.0436 EELEC = -484694.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 379941.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317995.8926 EKtot = 78231.8314 EPtot = -396227.7241 BOND = 1456.6620 ANGLE = 3741.2967 DIHED = 5384.1717 1-4 NB = 1785.1305 1-4 EEL = 24315.3965 VDWAALS = 52781.7673 EELEC = -485692.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 379942.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317997.8462 EKtot = 78041.1384 EPtot = -396038.9846 BOND = 1366.0783 ANGLE = 3693.8852 DIHED = 5392.8279 1-4 NB = 1813.9230 1-4 EEL = 24412.0518 VDWAALS = 52767.4509 EELEC = -485485.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 379943.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.6237 EKtot = 78055.0182 EPtot = -396052.6418 BOND = 1432.7781 ANGLE = 3735.9984 DIHED = 5398.3981 1-4 NB = 1764.2671 1-4 EEL = 24388.2165 VDWAALS = 52071.8258 EELEC = -484844.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 379944.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317996.2912 EKtot = 78034.0660 EPtot = -396030.3572 BOND = 1529.3972 ANGLE = 3662.6434 DIHED = 5376.2380 1-4 NB = 1772.8519 1-4 EEL = 24257.1051 VDWAALS = 52889.4175 EELEC = -485518.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 379945.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317998.7358 EKtot = 78299.5752 EPtot = -396298.3110 BOND = 1397.6491 ANGLE = 3733.9412 DIHED = 5427.2076 1-4 NB = 1778.5201 1-4 EEL = 24328.7637 VDWAALS = 52396.8168 EELEC = -485361.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 379946.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317999.3415 EKtot = 78412.7136 EPtot = -396412.0551 BOND = 1367.9394 ANGLE = 3648.3115 DIHED = 5370.9417 1-4 NB = 1778.1691 1-4 EEL = 24343.8248 VDWAALS = 52566.8594 EELEC = -485488.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 379947.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317999.1855 EKtot = 78124.8442 EPtot = -396124.0297 BOND = 1402.6339 ANGLE = 3664.3398 DIHED = 5383.5641 1-4 NB = 1804.7420 1-4 EEL = 24345.0665 VDWAALS = 52587.2086 EELEC = -485311.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 379948.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317997.4106 EKtot = 78380.2585 EPtot = -396377.6691 BOND = 1387.0701 ANGLE = 3705.9121 DIHED = 5424.0498 1-4 NB = 1783.6475 1-4 EEL = 24458.9430 VDWAALS = 53085.6307 EELEC = -486222.9223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 379949.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.4542 EKtot = 78105.9800 EPtot = -396103.4342 BOND = 1397.9533 ANGLE = 3718.4438 DIHED = 5406.8564 1-4 NB = 1787.6060 1-4 EEL = 24334.5365 VDWAALS = 52382.3404 EELEC = -485131.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 379950.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317996.7445 EKtot = 78278.3154 EPtot = -396275.0599 BOND = 1382.9876 ANGLE = 3729.1238 DIHED = 5412.5875 1-4 NB = 1779.1386 1-4 EEL = 24299.8550 VDWAALS = 52148.8373 EELEC = -485027.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 379951.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317996.7010 EKtot = 78266.0870 EPtot = -396262.7880 BOND = 1368.3057 ANGLE = 3821.1402 DIHED = 5392.6853 1-4 NB = 1794.9562 1-4 EEL = 24387.7362 VDWAALS = 52119.4795 EELEC = -485147.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 379952.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317998.2822 EKtot = 78361.1871 EPtot = -396359.4693 BOND = 1416.7873 ANGLE = 3754.4997 DIHED = 5406.1429 1-4 NB = 1764.3400 1-4 EEL = 24252.9425 VDWAALS = 52474.7088 EELEC = -485428.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 379953.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317998.4206 EKtot = 77929.2347 EPtot = -395927.6553 BOND = 1422.2180 ANGLE = 3718.5462 DIHED = 5405.6681 1-4 NB = 1797.7274 1-4 EEL = 24407.6017 VDWAALS = 51934.6395 EELEC = -484614.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 379954.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -317996.7575 EKtot = 78418.7004 EPtot = -396415.4578 BOND = 1441.1713 ANGLE = 3707.1606 DIHED = 5399.4338 1-4 NB = 1790.4208 1-4 EEL = 24295.0507 VDWAALS = 52623.1514 EELEC = -485671.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 379955.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317998.4710 EKtot = 78040.2825 EPtot = -396038.7536 BOND = 1380.6058 ANGLE = 3726.8604 DIHED = 5426.4162 1-4 NB = 1800.2310 1-4 EEL = 24351.5224 VDWAALS = 52942.8342 EELEC = -485667.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 379956.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.7564 EKtot = 78101.3182 EPtot = -396099.0746 BOND = 1440.9792 ANGLE = 3746.4685 DIHED = 5391.3646 1-4 NB = 1782.7317 1-4 EEL = 24333.9004 VDWAALS = 52364.0569 EELEC = -485158.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 379957.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317997.9326 EKtot = 77959.0685 EPtot = -395957.0011 BOND = 1373.3976 ANGLE = 3709.1730 DIHED = 5427.8314 1-4 NB = 1781.9490 1-4 EEL = 24380.9332 VDWAALS = 51884.7279 EELEC = -484515.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 379958.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.0725 EKtot = 78237.6026 EPtot = -396234.6752 BOND = 1374.4828 ANGLE = 3767.6722 DIHED = 5393.9938 1-4 NB = 1790.1974 1-4 EEL = 24312.9067 VDWAALS = 52719.9351 EELEC = -485593.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 379959.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317997.6061 EKtot = 78162.9743 EPtot = -396160.5804 BOND = 1369.3820 ANGLE = 3777.6583 DIHED = 5366.0326 1-4 NB = 1783.9081 1-4 EEL = 24367.2975 VDWAALS = 52689.1016 EELEC = -485513.9606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 379960.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317998.5576 EKtot = 78458.1242 EPtot = -396456.6818 BOND = 1429.5559 ANGLE = 3724.1130 DIHED = 5370.4809 1-4 NB = 1803.5733 1-4 EEL = 24378.4586 VDWAALS = 52674.4268 EELEC = -485837.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 379961.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.5241 EKtot = 78100.5238 EPtot = -396097.0479 BOND = 1378.3290 ANGLE = 3820.7897 DIHED = 5390.7340 1-4 NB = 1757.3859 1-4 EEL = 24317.5586 VDWAALS = 52900.3471 EELEC = -485662.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 379962.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317996.9427 EKtot = 78215.7552 EPtot = -396212.6979 BOND = 1427.2090 ANGLE = 3699.8087 DIHED = 5425.8624 1-4 NB = 1798.4780 1-4 EEL = 24296.7079 VDWAALS = 52259.5218 EELEC = -485120.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 379963.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.9326 EKtot = 78098.9784 EPtot = -396095.9111 BOND = 1398.9529 ANGLE = 3786.9535 DIHED = 5391.6542 1-4 NB = 1804.7112 1-4 EEL = 24367.9472 VDWAALS = 52540.1703 EELEC = -485386.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 379964.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317999.7091 EKtot = 78302.5566 EPtot = -396302.2657 BOND = 1354.4811 ANGLE = 3689.7981 DIHED = 5414.1043 1-4 NB = 1819.0313 1-4 EEL = 24435.2983 VDWAALS = 51613.1950 EELEC = -484628.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 379965.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317998.0230 EKtot = 78456.8399 EPtot = -396454.8629 BOND = 1446.3942 ANGLE = 3797.5735 DIHED = 5369.1557 1-4 NB = 1792.0475 1-4 EEL = 24278.7055 VDWAALS = 52679.8792 EELEC = -485818.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 379966.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -317996.7554 EKtot = 77980.0838 EPtot = -395976.8392 BOND = 1435.0540 ANGLE = 3799.9858 DIHED = 5388.0761 1-4 NB = 1793.6239 1-4 EEL = 24301.1874 VDWAALS = 52583.0218 EELEC = -485277.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 379967.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317998.7163 EKtot = 78243.4953 EPtot = -396242.2117 BOND = 1381.6193 ANGLE = 3718.6875 DIHED = 5403.3062 1-4 NB = 1807.3494 1-4 EEL = 24432.6152 VDWAALS = 52635.3674 EELEC = -485621.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 379968.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317998.6528 EKtot = 78312.2546 EPtot = -396310.9075 BOND = 1383.5841 ANGLE = 3749.1734 DIHED = 5368.7910 1-4 NB = 1808.1333 1-4 EEL = 24404.6938 VDWAALS = 52505.5745 EELEC = -485530.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 379969.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317997.9902 EKtot = 78279.8802 EPtot = -396277.8704 BOND = 1367.1349 ANGLE = 3757.0698 DIHED = 5419.4047 1-4 NB = 1805.2239 1-4 EEL = 24359.8223 VDWAALS = 52342.4725 EELEC = -485328.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 379970.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.2566 EKtot = 78259.7453 EPtot = -396258.0018 BOND = 1440.0436 ANGLE = 3697.4932 DIHED = 5367.9184 1-4 NB = 1794.6936 1-4 EEL = 24335.3730 VDWAALS = 53344.7188 EELEC = -486238.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 379971.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317998.5317 EKtot = 78291.0639 EPtot = -396289.5956 BOND = 1412.2401 ANGLE = 3665.6666 DIHED = 5374.4851 1-4 NB = 1803.2338 1-4 EEL = 24372.7874 VDWAALS = 51873.1877 EELEC = -484791.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 379972.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317996.8204 EKtot = 78257.2658 EPtot = -396254.0862 BOND = 1395.4598 ANGLE = 3725.7531 DIHED = 5412.3685 1-4 NB = 1773.2910 1-4 EEL = 24378.6708 VDWAALS = 52856.6825 EELEC = -485796.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4018E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 379973.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317998.0294 EKtot = 78155.4074 EPtot = -396153.4368 BOND = 1372.7225 ANGLE = 3744.2000 DIHED = 5418.8054 1-4 NB = 1837.4573 1-4 EEL = 24371.3139 VDWAALS = 52691.1179 EELEC = -485589.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 379974.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317998.6643 EKtot = 78281.6254 EPtot = -396280.2897 BOND = 1418.7299 ANGLE = 3770.8548 DIHED = 5401.1235 1-4 NB = 1793.5759 1-4 EEL = 24355.0343 VDWAALS = 52644.3917 EELEC = -485663.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 379975.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318000.4269 EKtot = 78497.8570 EPtot = -396498.2839 BOND = 1411.3342 ANGLE = 3680.2983 DIHED = 5331.3832 1-4 NB = 1815.4617 1-4 EEL = 24380.0026 VDWAALS = 52911.3070 EELEC = -486028.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 379976.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.4595 EKtot = 78188.9328 EPtot = -396186.3924 BOND = 1444.2607 ANGLE = 3704.4654 DIHED = 5341.7511 1-4 NB = 1779.7592 1-4 EEL = 24355.0035 VDWAALS = 52650.3973 EELEC = -485462.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 379977.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317997.2189 EKtot = 78294.1733 EPtot = -396291.3922 BOND = 1420.7156 ANGLE = 3766.3334 DIHED = 5388.8713 1-4 NB = 1782.4717 1-4 EEL = 24356.1552 VDWAALS = 52279.4966 EELEC = -485285.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 379978.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317997.8607 EKtot = 78137.9437 EPtot = -396135.8044 BOND = 1458.2288 ANGLE = 3715.2344 DIHED = 5405.4316 1-4 NB = 1771.6367 1-4 EEL = 24317.3333 VDWAALS = 52472.5437 EELEC = -485276.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 379979.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317997.3188 EKtot = 78266.7875 EPtot = -396264.1063 BOND = 1448.2826 ANGLE = 3652.4205 DIHED = 5409.6220 1-4 NB = 1803.3232 1-4 EEL = 24358.5075 VDWAALS = 52594.8989 EELEC = -485531.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2899E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 379980.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317996.8944 EKtot = 78199.5341 EPtot = -396196.4285 BOND = 1434.1849 ANGLE = 3670.3915 DIHED = 5372.1871 1-4 NB = 1787.4760 1-4 EEL = 24384.7631 VDWAALS = 53127.1289 EELEC = -485972.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4124E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 379981.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317996.6190 EKtot = 78020.3269 EPtot = -396016.9459 BOND = 1375.0958 ANGLE = 3670.1286 DIHED = 5423.5383 1-4 NB = 1809.1651 1-4 EEL = 24395.7675 VDWAALS = 52697.9281 EELEC = -485388.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 379982.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317995.1453 EKtot = 78125.5287 EPtot = -396120.6739 BOND = 1417.4763 ANGLE = 3771.2649 DIHED = 5355.6179 1-4 NB = 1807.9925 1-4 EEL = 24378.7827 VDWAALS = 53045.2228 EELEC = -485897.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 379983.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -317996.6161 EKtot = 77748.4750 EPtot = -395745.0910 BOND = 1406.1728 ANGLE = 3743.5763 DIHED = 5407.4276 1-4 NB = 1801.8731 1-4 EEL = 24300.8351 VDWAALS = 52219.8773 EELEC = -484624.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 379984.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.7621 EKtot = 78212.2848 EPtot = -396211.0469 BOND = 1376.2199 ANGLE = 3699.8816 DIHED = 5393.6749 1-4 NB = 1813.1377 1-4 EEL = 24328.6325 VDWAALS = 52761.3563 EELEC = -485583.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 379985.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -317998.9945 EKtot = 78343.0160 EPtot = -396342.0105 BOND = 1394.7720 ANGLE = 3665.4618 DIHED = 5409.1709 1-4 NB = 1809.3251 1-4 EEL = 24343.0991 VDWAALS = 52617.5725 EELEC = -485581.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7271E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 379986.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317998.0885 EKtot = 78228.2823 EPtot = -396226.3708 BOND = 1412.3211 ANGLE = 3725.3248 DIHED = 5373.5457 1-4 NB = 1813.1294 1-4 EEL = 24390.3247 VDWAALS = 52394.8943 EELEC = -485335.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 379987.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.6595 EKtot = 78260.3514 EPtot = -396259.0109 BOND = 1439.1411 ANGLE = 3768.4517 DIHED = 5406.2083 1-4 NB = 1824.7914 1-4 EEL = 24367.3746 VDWAALS = 52784.5146 EELEC = -485849.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 379988.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317996.8244 EKtot = 78189.9942 EPtot = -396186.8187 BOND = 1421.7164 ANGLE = 3759.2992 DIHED = 5432.8433 1-4 NB = 1799.1649 1-4 EEL = 24365.7612 VDWAALS = 52585.9163 EELEC = -485551.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 379989.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317996.0305 EKtot = 77882.1118 EPtot = -395878.1424 BOND = 1405.9658 ANGLE = 3778.8147 DIHED = 5411.0468 1-4 NB = 1790.4321 1-4 EEL = 24368.3823 VDWAALS = 51427.3724 EELEC = -484060.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 379990.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -317997.7588 EKtot = 77849.5583 EPtot = -395847.3171 BOND = 1419.5066 ANGLE = 3695.5398 DIHED = 5402.3199 1-4 NB = 1780.8251 1-4 EEL = 24363.0450 VDWAALS = 52189.1036 EELEC = -484697.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 379991.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317995.8678 EKtot = 78283.1603 EPtot = -396279.0281 BOND = 1462.8355 ANGLE = 3728.2743 DIHED = 5417.1549 1-4 NB = 1766.2032 1-4 EEL = 24299.5761 VDWAALS = 52713.6214 EELEC = -485666.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 379992.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317997.0337 EKtot = 78228.8800 EPtot = -396225.9137 BOND = 1424.5960 ANGLE = 3694.4186 DIHED = 5391.4860 1-4 NB = 1780.9226 1-4 EEL = 24297.7688 VDWAALS = 52556.3681 EELEC = -485371.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 379993.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317998.0869 EKtot = 78377.9923 EPtot = -396376.0791 BOND = 1428.0260 ANGLE = 3781.2717 DIHED = 5395.6631 1-4 NB = 1804.4252 1-4 EEL = 24386.1059 VDWAALS = 52077.1803 EELEC = -485248.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 379994.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317995.9130 EKtot = 78272.6553 EPtot = -396268.5684 BOND = 1449.6881 ANGLE = 3739.5093 DIHED = 5388.0174 1-4 NB = 1781.1210 1-4 EEL = 24331.5634 VDWAALS = 52359.1263 EELEC = -485317.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 379995.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317997.7810 EKtot = 77993.8822 EPtot = -395991.6632 BOND = 1473.7559 ANGLE = 3737.2913 DIHED = 5369.8849 1-4 NB = 1802.2136 1-4 EEL = 24405.0028 VDWAALS = 52202.0362 EELEC = -484981.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 379996.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317997.5594 EKtot = 78116.6857 EPtot = -396114.2451 BOND = 1433.6584 ANGLE = 3726.3429 DIHED = 5404.2438 1-4 NB = 1801.6801 1-4 EEL = 24328.5889 VDWAALS = 52187.8099 EELEC = -484996.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 379997.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317996.4144 EKtot = 77893.6744 EPtot = -395890.0888 BOND = 1439.5253 ANGLE = 3698.1329 DIHED = 5412.8283 1-4 NB = 1801.2324 1-4 EEL = 24294.5597 VDWAALS = 51941.8883 EELEC = -484478.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 379998.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317996.8727 EKtot = 78062.9614 EPtot = -396059.8341 BOND = 1413.5855 ANGLE = 3791.0504 DIHED = 5405.5166 1-4 NB = 1777.5958 1-4 EEL = 24318.4042 VDWAALS = 52657.9068 EELEC = -485423.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 379999.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317997.5618 EKtot = 78036.5101 EPtot = -396034.0719 BOND = 1446.5922 ANGLE = 3745.9997 DIHED = 5370.6893 1-4 NB = 1784.6397 1-4 EEL = 24357.1726 VDWAALS = 51882.9368 EELEC = -484622.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 380000.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317997.0250 EKtot = 78194.6086 EPtot = -396191.6337 BOND = 1429.3197 ANGLE = 3711.4830 DIHED = 5450.1630 1-4 NB = 1803.0654 1-4 EEL = 24380.5898 VDWAALS = 52606.6282 EELEC = -485572.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 380001.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -317996.9248 EKtot = 77842.1749 EPtot = -395839.0997 BOND = 1375.2348 ANGLE = 3731.6820 DIHED = 5385.8409 1-4 NB = 1803.2341 1-4 EEL = 24373.9947 VDWAALS = 52094.5629 EELEC = -484603.6492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 380002.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317997.0089 EKtot = 78079.2164 EPtot = -396076.2253 BOND = 1383.6197 ANGLE = 3766.8701 DIHED = 5434.2784 1-4 NB = 1781.9117 1-4 EEL = 24394.2875 VDWAALS = 52525.6056 EELEC = -485362.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 380003.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317999.9423 EKtot = 78192.7713 EPtot = -396192.7136 BOND = 1387.6982 ANGLE = 3686.9494 DIHED = 5409.4708 1-4 NB = 1807.6292 1-4 EEL = 24407.3619 VDWAALS = 52771.9563 EELEC = -485663.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 380004.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317998.8653 EKtot = 78124.1137 EPtot = -396122.9790 BOND = 1404.8900 ANGLE = 3678.2044 DIHED = 5389.4968 1-4 NB = 1786.2754 1-4 EEL = 24389.7495 VDWAALS = 52358.2451 EELEC = -485129.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 380005.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317997.2893 EKtot = 77908.1349 EPtot = -395905.4242 BOND = 1438.3516 ANGLE = 3743.8888 DIHED = 5376.3137 1-4 NB = 1789.0385 1-4 EEL = 24369.5328 VDWAALS = 52311.1937 EELEC = -484933.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 380006.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317998.4948 EKtot = 78094.3635 EPtot = -396092.8583 BOND = 1414.1624 ANGLE = 3692.4961 DIHED = 5402.2197 1-4 NB = 1768.3955 1-4 EEL = 24352.9558 VDWAALS = 52241.3537 EELEC = -484964.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 380007.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317996.3684 EKtot = 78188.5660 EPtot = -396184.9344 BOND = 1392.1106 ANGLE = 3712.7721 DIHED = 5359.7396 1-4 NB = 1769.7718 1-4 EEL = 24387.5997 VDWAALS = 52480.5429 EELEC = -485287.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 380008.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.2570 EKtot = 78194.1496 EPtot = -396192.4066 BOND = 1371.2488 ANGLE = 3671.5321 DIHED = 5404.7351 1-4 NB = 1816.5311 1-4 EEL = 24427.6952 VDWAALS = 52092.1689 EELEC = -484976.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 380009.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -317996.8137 EKtot = 78447.6631 EPtot = -396444.4767 BOND = 1378.8086 ANGLE = 3707.0072 DIHED = 5411.9375 1-4 NB = 1811.8268 1-4 EEL = 24354.8315 VDWAALS = 52469.9591 EELEC = -485578.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 380010.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317998.3508 EKtot = 78104.6181 EPtot = -396102.9690 BOND = 1418.9382 ANGLE = 3759.5292 DIHED = 5386.2998 1-4 NB = 1776.2165 1-4 EEL = 24364.7662 VDWAALS = 52272.1460 EELEC = -485080.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 380011.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.7126 EKtot = 78217.5924 EPtot = -396215.3050 BOND = 1371.4287 ANGLE = 3737.2031 DIHED = 5405.5021 1-4 NB = 1828.2305 1-4 EEL = 24318.0701 VDWAALS = 52364.2278 EELEC = -485239.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 380012.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317996.3592 EKtot = 77960.1299 EPtot = -395956.4891 BOND = 1364.4297 ANGLE = 3756.6425 DIHED = 5395.2023 1-4 NB = 1809.2558 1-4 EEL = 24413.4766 VDWAALS = 52474.9979 EELEC = -485170.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 380013.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317998.5900 EKtot = 78065.0902 EPtot = -396063.6802 BOND = 1360.3299 ANGLE = 3689.2101 DIHED = 5389.4216 1-4 NB = 1798.6163 1-4 EEL = 24415.5702 VDWAALS = 52233.7997 EELEC = -484950.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 380014.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -317997.6856 EKtot = 78513.7120 EPtot = -396511.3976 BOND = 1413.7267 ANGLE = 3664.4723 DIHED = 5353.9084 1-4 NB = 1791.8417 1-4 EEL = 24362.5795 VDWAALS = 52406.3406 EELEC = -485504.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 380015.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -317997.0459 EKtot = 77800.4683 EPtot = -395797.5142 BOND = 1435.9895 ANGLE = 3642.1354 DIHED = 5392.6825 1-4 NB = 1790.9203 1-4 EEL = 24381.2262 VDWAALS = 52351.6601 EELEC = -484792.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 380016.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317997.5568 EKtot = 78287.2220 EPtot = -396284.7788 BOND = 1391.6764 ANGLE = 3653.7640 DIHED = 5395.5076 1-4 NB = 1757.7886 1-4 EEL = 24362.8213 VDWAALS = 52985.9087 EELEC = -485832.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 380017.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317999.0317 EKtot = 78460.5518 EPtot = -396459.5834 BOND = 1402.4939 ANGLE = 3659.5634 DIHED = 5318.9550 1-4 NB = 1776.5903 1-4 EEL = 24362.7051 VDWAALS = 52189.7928 EELEC = -485169.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 380018.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317998.0363 EKtot = 77895.1155 EPtot = -395893.1517 BOND = 1393.6198 ANGLE = 3670.5095 DIHED = 5409.1811 1-4 NB = 1788.9655 1-4 EEL = 24313.7392 VDWAALS = 52497.7306 EELEC = -484966.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 380019.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -317996.8243 EKtot = 77806.1769 EPtot = -395803.0012 BOND = 1376.6432 ANGLE = 3706.9254 DIHED = 5391.8206 1-4 NB = 1758.7293 1-4 EEL = 24312.4268 VDWAALS = 52473.2935 EELEC = -484822.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 380020.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317998.5468 EKtot = 78045.1661 EPtot = -396043.7129 BOND = 1460.0913 ANGLE = 3704.6508 DIHED = 5374.8425 1-4 NB = 1759.2757 1-4 EEL = 24329.7489 VDWAALS = 53106.3094 EELEC = -485778.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 380021.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317996.1944 EKtot = 78136.8986 EPtot = -396133.0930 BOND = 1387.1055 ANGLE = 3784.7053 DIHED = 5376.5364 1-4 NB = 1790.7639 1-4 EEL = 24367.6926 VDWAALS = 52438.5181 EELEC = -485278.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 380022.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317997.3861 EKtot = 78286.4892 EPtot = -396283.8753 BOND = 1402.6381 ANGLE = 3750.6147 DIHED = 5401.9202 1-4 NB = 1804.3622 1-4 EEL = 24328.8849 VDWAALS = 52490.5030 EELEC = -485462.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 380023.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.5540 EKtot = 78292.8200 EPtot = -396291.3740 BOND = 1434.8910 ANGLE = 3685.8239 DIHED = 5373.0047 1-4 NB = 1787.7256 1-4 EEL = 24343.9218 VDWAALS = 52745.8666 EELEC = -485662.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 380024.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317998.1376 EKtot = 78019.9732 EPtot = -396018.1108 BOND = 1412.6564 ANGLE = 3781.8781 DIHED = 5385.4652 1-4 NB = 1803.9575 1-4 EEL = 24261.0873 VDWAALS = 52678.3483 EELEC = -485341.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 380025.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317998.9520 EKtot = 78206.0335 EPtot = -396204.9855 BOND = 1366.8977 ANGLE = 3747.3187 DIHED = 5391.1731 1-4 NB = 1783.9441 1-4 EEL = 24365.1124 VDWAALS = 52499.6505 EELEC = -485359.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 380026.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317997.8252 EKtot = 78333.6968 EPtot = -396331.5220 BOND = 1372.3518 ANGLE = 3668.2018 DIHED = 5400.3302 1-4 NB = 1773.6692 1-4 EEL = 24265.4771 VDWAALS = 52131.6369 EELEC = -484943.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 380027.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317997.1744 EKtot = 78036.1680 EPtot = -396033.3425 BOND = 1438.1680 ANGLE = 3630.5504 DIHED = 5366.3857 1-4 NB = 1796.9060 1-4 EEL = 24286.9840 VDWAALS = 52383.8366 EELEC = -484936.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 380028.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317996.6991 EKtot = 78121.1475 EPtot = -396117.8466 BOND = 1382.1380 ANGLE = 3687.5403 DIHED = 5446.4470 1-4 NB = 1804.5915 1-4 EEL = 24345.0245 VDWAALS = 52686.9511 EELEC = -485470.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 380029.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317998.6471 EKtot = 78360.4529 EPtot = -396359.1000 BOND = 1419.4201 ANGLE = 3616.8199 DIHED = 5374.0812 1-4 NB = 1778.0566 1-4 EEL = 24371.3713 VDWAALS = 52305.6014 EELEC = -485224.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 380030.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.5617 EKtot = 78139.2413 EPtot = -396137.8030 BOND = 1394.6700 ANGLE = 3651.6212 DIHED = 5394.5867 1-4 NB = 1811.2632 1-4 EEL = 24321.5940 VDWAALS = 52982.4746 EELEC = -485694.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 380031.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.6756 EKtot = 78178.6901 EPtot = -396176.3658 BOND = 1402.6367 ANGLE = 3692.2271 DIHED = 5344.7847 1-4 NB = 1809.2761 1-4 EEL = 24383.7692 VDWAALS = 52345.6039 EELEC = -485154.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 380032.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317999.1324 EKtot = 78040.8851 EPtot = -396040.0175 BOND = 1414.6943 ANGLE = 3639.7507 DIHED = 5401.6667 1-4 NB = 1779.3397 1-4 EEL = 24345.0017 VDWAALS = 52541.6944 EELEC = -485162.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 380033.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317997.8477 EKtot = 78395.3678 EPtot = -396393.2156 BOND = 1416.2143 ANGLE = 3659.3560 DIHED = 5387.6703 1-4 NB = 1792.5911 1-4 EEL = 24341.0264 VDWAALS = 52872.0848 EELEC = -485862.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 380034.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317996.8390 EKtot = 78281.3698 EPtot = -396278.2088 BOND = 1389.1416 ANGLE = 3759.2227 DIHED = 5397.2276 1-4 NB = 1778.1063 1-4 EEL = 24343.6529 VDWAALS = 52638.9882 EELEC = -485584.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 380035.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.5469 EKtot = 78049.9793 EPtot = -396047.5262 BOND = 1362.3227 ANGLE = 3688.3380 DIHED = 5357.1764 1-4 NB = 1793.0406 1-4 EEL = 24358.4605 VDWAALS = 52451.8635 EELEC = -485058.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 380036.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317997.9895 EKtot = 78026.1284 EPtot = -396024.1180 BOND = 1383.1731 ANGLE = 3741.0088 DIHED = 5395.9951 1-4 NB = 1793.2547 1-4 EEL = 24411.5275 VDWAALS = 52518.8958 EELEC = -485267.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 380037.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317998.8955 EKtot = 78073.9244 EPtot = -396072.8198 BOND = 1377.3258 ANGLE = 3752.7574 DIHED = 5403.1000 1-4 NB = 1785.0080 1-4 EEL = 24364.9252 VDWAALS = 52301.5289 EELEC = -485057.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 380038.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -317999.6426 EKtot = 78468.5261 EPtot = -396468.1687 BOND = 1365.8329 ANGLE = 3691.6943 DIHED = 5393.7972 1-4 NB = 1799.1425 1-4 EEL = 24339.0944 VDWAALS = 52589.7235 EELEC = -485647.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 380039.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317999.9903 EKtot = 78435.2734 EPtot = -396435.2637 BOND = 1433.0904 ANGLE = 3719.9126 DIHED = 5388.0343 1-4 NB = 1773.6444 1-4 EEL = 24359.5516 VDWAALS = 52923.3970 EELEC = -486032.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 380040.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -317996.8986 EKtot = 77875.4990 EPtot = -395872.3976 BOND = 1414.3017 ANGLE = 3702.1799 DIHED = 5364.3076 1-4 NB = 1788.6690 1-4 EEL = 24368.7783 VDWAALS = 52945.1434 EELEC = -485455.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 380041.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317996.8041 EKtot = 77972.6894 EPtot = -395969.4935 BOND = 1387.9696 ANGLE = 3694.3849 DIHED = 5382.7615 1-4 NB = 1801.9887 1-4 EEL = 24334.3157 VDWAALS = 52684.3560 EELEC = -485255.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 380042.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.7332 EKtot = 78103.7258 EPtot = -396101.4590 BOND = 1373.2868 ANGLE = 3678.1114 DIHED = 5360.2669 1-4 NB = 1807.5524 1-4 EEL = 24377.8960 VDWAALS = 53167.6967 EELEC = -485866.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-09 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 380043.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317996.5625 EKtot = 77917.1821 EPtot = -395913.7446 BOND = 1387.8471 ANGLE = 3708.5540 DIHED = 5363.4306 1-4 NB = 1805.7352 1-4 EEL = 24422.0870 VDWAALS = 52528.5263 EELEC = -485129.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 380044.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317998.5598 EKtot = 78458.1714 EPtot = -396456.7312 BOND = 1367.2212 ANGLE = 3720.8968 DIHED = 5380.6480 1-4 NB = 1792.2010 1-4 EEL = 24366.5521 VDWAALS = 52905.3054 EELEC = -485989.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 380045.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.1389 EKtot = 78105.0823 EPtot = -396101.2212 BOND = 1460.1125 ANGLE = 3684.0437 DIHED = 5411.5294 1-4 NB = 1779.0470 1-4 EEL = 24353.5337 VDWAALS = 52093.7401 EELEC = -484883.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 380046.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317996.8783 EKtot = 78274.1510 EPtot = -396271.0294 BOND = 1394.9953 ANGLE = 3701.8370 DIHED = 5388.2077 1-4 NB = 1746.1010 1-4 EEL = 24321.4068 VDWAALS = 52400.4075 EELEC = -485223.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 380047.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317995.9616 EKtot = 78062.2209 EPtot = -396058.1825 BOND = 1378.9901 ANGLE = 3727.9908 DIHED = 5348.4726 1-4 NB = 1784.2327 1-4 EEL = 24344.2327 VDWAALS = 52020.6507 EELEC = -484662.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 380048.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317998.7471 EKtot = 78034.3373 EPtot = -396033.0844 BOND = 1391.9378 ANGLE = 3625.5617 DIHED = 5371.4256 1-4 NB = 1821.7329 1-4 EEL = 24387.5034 VDWAALS = 51924.9861 EELEC = -484556.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 380049.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317997.3743 EKtot = 78277.6367 EPtot = -396275.0111 BOND = 1426.0569 ANGLE = 3687.8146 DIHED = 5417.8133 1-4 NB = 1789.9803 1-4 EEL = 24328.4085 VDWAALS = 52293.6510 EELEC = -485218.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 380050.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -317998.6560 EKtot = 78635.7921 EPtot = -396634.4481 BOND = 1365.0117 ANGLE = 3645.5071 DIHED = 5378.3250 1-4 NB = 1810.4671 1-4 EEL = 24408.0918 VDWAALS = 52786.1479 EELEC = -486027.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 380051.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317997.7658 EKtot = 78059.4972 EPtot = -396057.2629 BOND = 1353.2174 ANGLE = 3664.6139 DIHED = 5413.3151 1-4 NB = 1788.6720 1-4 EEL = 24369.7885 VDWAALS = 52512.2793 EELEC = -485159.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 380052.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317998.4836 EKtot = 78252.7275 EPtot = -396251.2111 BOND = 1386.2452 ANGLE = 3623.5025 DIHED = 5421.4016 1-4 NB = 1777.7785 1-4 EEL = 24298.5634 VDWAALS = 52148.1765 EELEC = -484906.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 380053.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317997.4569 EKtot = 77960.7056 EPtot = -395958.1624 BOND = 1395.9294 ANGLE = 3631.0896 DIHED = 5333.4712 1-4 NB = 1795.4735 1-4 EEL = 24412.0604 VDWAALS = 52886.4660 EELEC = -485412.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 380054.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -317997.3940 EKtot = 77775.6208 EPtot = -395773.0147 BOND = 1372.7765 ANGLE = 3669.9940 DIHED = 5367.2119 1-4 NB = 1779.9544 1-4 EEL = 24381.8057 VDWAALS = 52515.6249 EELEC = -484860.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 380055.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317999.1241 EKtot = 78437.2726 EPtot = -396436.3967 BOND = 1370.7664 ANGLE = 3662.5513 DIHED = 5397.5408 1-4 NB = 1770.8843 1-4 EEL = 24327.7567 VDWAALS = 52460.4799 EELEC = -485426.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 380056.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317997.9536 EKtot = 78347.0893 EPtot = -396345.0429 BOND = 1350.8542 ANGLE = 3668.7617 DIHED = 5397.7997 1-4 NB = 1792.1228 1-4 EEL = 24372.7217 VDWAALS = 52533.2669 EELEC = -485460.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 380057.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317997.2621 EKtot = 78295.8129 EPtot = -396293.0750 BOND = 1396.3893 ANGLE = 3688.7956 DIHED = 5391.7469 1-4 NB = 1772.6533 1-4 EEL = 24270.5866 VDWAALS = 52442.3055 EELEC = -485255.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 380058.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317997.0918 EKtot = 78085.9500 EPtot = -396083.0417 BOND = 1389.5220 ANGLE = 3735.5300 DIHED = 5359.7197 1-4 NB = 1790.1592 1-4 EEL = 24343.9847 VDWAALS = 52069.7535 EELEC = -484771.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 380059.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317997.1076 EKtot = 78021.5025 EPtot = -396018.6100 BOND = 1345.7715 ANGLE = 3712.9228 DIHED = 5365.3142 1-4 NB = 1813.7151 1-4 EEL = 24375.0698 VDWAALS = 52667.0424 EELEC = -485298.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 380060.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317996.6317 EKtot = 78088.8680 EPtot = -396085.4997 BOND = 1405.8082 ANGLE = 3651.3699 DIHED = 5390.5287 1-4 NB = 1817.0089 1-4 EEL = 24374.8368 VDWAALS = 51719.7217 EELEC = -484444.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 380061.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -317995.8718 EKtot = 77790.3445 EPtot = -395786.2163 BOND = 1380.7847 ANGLE = 3759.3662 DIHED = 5408.3045 1-4 NB = 1769.6729 1-4 EEL = 24339.7543 VDWAALS = 52747.2214 EELEC = -485191.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 380062.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317997.6488 EKtot = 78157.3354 EPtot = -396154.9841 BOND = 1360.4567 ANGLE = 3665.1708 DIHED = 5385.1547 1-4 NB = 1786.2181 1-4 EEL = 24404.9403 VDWAALS = 52351.2781 EELEC = -485108.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 380063.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317997.7927 EKtot = 78159.1980 EPtot = -396156.9907 BOND = 1457.7227 ANGLE = 3658.3962 DIHED = 5382.4987 1-4 NB = 1800.0033 1-4 EEL = 24350.2550 VDWAALS = 52592.9545 EELEC = -485398.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 380064.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317997.1743 EKtot = 78099.3104 EPtot = -396096.4848 BOND = 1412.4998 ANGLE = 3739.7560 DIHED = 5378.0581 1-4 NB = 1801.6138 1-4 EEL = 24399.1295 VDWAALS = 52187.3743 EELEC = -485014.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 380065.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -317997.4075 EKtot = 78416.4876 EPtot = -396413.8951 BOND = 1413.1637 ANGLE = 3700.3567 DIHED = 5417.1015 1-4 NB = 1776.5278 1-4 EEL = 24315.4931 VDWAALS = 52187.7402 EELEC = -485224.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 380066.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317997.2260 EKtot = 78256.5289 EPtot = -396253.7549 BOND = 1375.6105 ANGLE = 3680.4331 DIHED = 5411.9460 1-4 NB = 1814.8916 1-4 EEL = 24438.2328 VDWAALS = 52120.4417 EELEC = -485095.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 380067.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -317996.3696 EKtot = 77774.6164 EPtot = -395770.9861 BOND = 1444.8928 ANGLE = 3685.3080 DIHED = 5349.3871 1-4 NB = 1780.1225 1-4 EEL = 24360.3310 VDWAALS = 52252.3950 EELEC = -484643.4224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 380068.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317999.9275 EKtot = 78055.7636 EPtot = -396055.6911 BOND = 1358.0113 ANGLE = 3702.3218 DIHED = 5410.8414 1-4 NB = 1802.2311 1-4 EEL = 24349.2371 VDWAALS = 52701.4729 EELEC = -485379.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 380069.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.3778 EKtot = 78005.8856 EPtot = -396003.2634 BOND = 1388.6639 ANGLE = 3709.6376 DIHED = 5426.0023 1-4 NB = 1759.4878 1-4 EEL = 24316.9064 VDWAALS = 52160.1886 EELEC = -484764.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 380070.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317998.9952 EKtot = 78277.6935 EPtot = -396276.6887 BOND = 1369.4420 ANGLE = 3662.1572 DIHED = 5395.7831 1-4 NB = 1786.4117 1-4 EEL = 24367.4627 VDWAALS = 52351.4324 EELEC = -485209.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5654E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 380071.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.0243 EKtot = 78161.1404 EPtot = -396159.1647 BOND = 1417.0037 ANGLE = 3713.3194 DIHED = 5364.2218 1-4 NB = 1790.6405 1-4 EEL = 24356.9823 VDWAALS = 52008.1404 EELEC = -484809.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 380072.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317998.8485 EKtot = 78314.7239 EPtot = -396313.5724 BOND = 1414.3106 ANGLE = 3722.5735 DIHED = 5404.3153 1-4 NB = 1792.1638 1-4 EEL = 24386.3502 VDWAALS = 52621.6936 EELEC = -485654.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 380073.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317997.2822 EKtot = 78060.1097 EPtot = -396057.3919 BOND = 1388.8049 ANGLE = 3781.5022 DIHED = 5393.6804 1-4 NB = 1795.0684 1-4 EEL = 24386.6531 VDWAALS = 52944.5753 EELEC = -485747.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 380074.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -317998.2959 EKtot = 78539.7047 EPtot = -396538.0006 BOND = 1384.5227 ANGLE = 3746.0026 DIHED = 5333.3690 1-4 NB = 1790.2704 1-4 EEL = 24395.5974 VDWAALS = 52976.6925 EELEC = -486164.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 380075.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.5255 EKtot = 78139.0799 EPtot = -396137.6054 BOND = 1444.5206 ANGLE = 3699.4983 DIHED = 5413.5499 1-4 NB = 1749.4194 1-4 EEL = 24338.5257 VDWAALS = 52383.5984 EELEC = -485166.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 380076.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317997.6781 EKtot = 78246.2176 EPtot = -396243.8957 BOND = 1397.1123 ANGLE = 3686.4814 DIHED = 5372.1168 1-4 NB = 1784.7707 1-4 EEL = 24383.0273 VDWAALS = 52738.4093 EELEC = -485605.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 380077.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317998.9284 EKtot = 78186.6089 EPtot = -396185.5373 BOND = 1374.4150 ANGLE = 3739.3184 DIHED = 5415.8523 1-4 NB = 1779.4182 1-4 EEL = 24349.0304 VDWAALS = 52658.4868 EELEC = -485502.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 380078.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317996.8738 EKtot = 78019.8338 EPtot = -396016.7076 BOND = 1418.6861 ANGLE = 3746.9868 DIHED = 5424.8105 1-4 NB = 1760.0388 1-4 EEL = 24400.2789 VDWAALS = 51892.8963 EELEC = -484660.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 380079.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317996.4526 EKtot = 77912.7657 EPtot = -395909.2183 BOND = 1413.2981 ANGLE = 3695.2011 DIHED = 5363.8464 1-4 NB = 1784.2994 1-4 EEL = 24369.3369 VDWAALS = 52344.2505 EELEC = -484879.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 380080.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317998.9194 EKtot = 78350.0152 EPtot = -396348.9346 BOND = 1351.6783 ANGLE = 3680.8078 DIHED = 5349.1250 1-4 NB = 1829.1166 1-4 EEL = 24396.9433 VDWAALS = 52353.2120 EELEC = -485309.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 380081.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -317995.8738 EKtot = 77847.8171 EPtot = -395843.6909 BOND = 1387.6993 ANGLE = 3735.7539 DIHED = 5386.0860 1-4 NB = 1808.0992 1-4 EEL = 24413.9934 VDWAALS = 52741.9310 EELEC = -485317.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 380082.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317996.9292 EKtot = 78278.6882 EPtot = -396275.6175 BOND = 1390.6470 ANGLE = 3733.8524 DIHED = 5338.2749 1-4 NB = 1783.0781 1-4 EEL = 24449.9258 VDWAALS = 52530.2454 EELEC = -485501.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 380083.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317997.6958 EKtot = 78308.5271 EPtot = -396306.2229 BOND = 1322.7209 ANGLE = 3632.2674 DIHED = 5380.6303 1-4 NB = 1813.8983 1-4 EEL = 24392.8247 VDWAALS = 52141.5774 EELEC = -484990.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 380084.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317998.9854 EKtot = 78191.4942 EPtot = -396190.4796 BOND = 1442.5821 ANGLE = 3629.8173 DIHED = 5356.7786 1-4 NB = 1769.1810 1-4 EEL = 24320.2150 VDWAALS = 52918.7369 EELEC = -485627.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 380085.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317996.9101 EKtot = 78015.2718 EPtot = -396012.1820 BOND = 1394.1578 ANGLE = 3691.6919 DIHED = 5353.0630 1-4 NB = 1785.8384 1-4 EEL = 24351.1630 VDWAALS = 53028.3766 EELEC = -485616.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 380086.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317999.3443 EKtot = 78175.9756 EPtot = -396175.3199 BOND = 1394.7964 ANGLE = 3726.4399 DIHED = 5437.2536 1-4 NB = 1798.3152 1-4 EEL = 24383.0149 VDWAALS = 52031.4513 EELEC = -484946.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 380087.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317995.3814 EKtot = 78010.4149 EPtot = -396005.7963 BOND = 1385.6842 ANGLE = 3718.8429 DIHED = 5393.0084 1-4 NB = 1796.8746 1-4 EEL = 24360.5845 VDWAALS = 53097.8968 EELEC = -485758.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 380088.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -317995.3471 EKtot = 77643.4026 EPtot = -395638.7497 BOND = 1443.4227 ANGLE = 3681.3768 DIHED = 5409.7330 1-4 NB = 1786.4290 1-4 EEL = 24364.0448 VDWAALS = 51992.3017 EELEC = -484316.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 380089.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317997.2313 EKtot = 78032.7385 EPtot = -396029.9698 BOND = 1385.5426 ANGLE = 3735.4081 DIHED = 5410.6321 1-4 NB = 1783.7976 1-4 EEL = 24401.8581 VDWAALS = 52140.8161 EELEC = -484888.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 380090.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317996.2793 EKtot = 78121.9134 EPtot = -396118.1927 BOND = 1399.1536 ANGLE = 3707.6802 DIHED = 5418.1219 1-4 NB = 1782.1943 1-4 EEL = 24390.5452 VDWAALS = 52069.1920 EELEC = -484885.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 380091.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.1261 EKtot = 78155.0221 EPtot = -396153.1482 BOND = 1392.5423 ANGLE = 3663.4424 DIHED = 5435.9314 1-4 NB = 1783.0753 1-4 EEL = 24346.7557 VDWAALS = 52022.3563 EELEC = -484797.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 380092.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317994.8966 EKtot = 78059.4116 EPtot = -396054.3082 BOND = 1425.9053 ANGLE = 3698.4091 DIHED = 5401.0078 1-4 NB = 1796.3063 1-4 EEL = 24372.7245 VDWAALS = 52363.9018 EELEC = -485112.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 380093.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317995.8535 EKtot = 77871.4979 EPtot = -395867.3514 BOND = 1378.2850 ANGLE = 3701.1953 DIHED = 5383.1478 1-4 NB = 1796.3503 1-4 EEL = 24350.2883 VDWAALS = 52559.3326 EELEC = -485035.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 380094.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317997.2556 EKtot = 77928.0742 EPtot = -395925.3298 BOND = 1393.0995 ANGLE = 3717.8022 DIHED = 5404.7392 1-4 NB = 1809.8813 1-4 EEL = 24285.3018 VDWAALS = 52127.2497 EELEC = -484663.4035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 380095.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.2071 EKtot = 78292.5414 EPtot = -396290.7485 BOND = 1427.3456 ANGLE = 3748.7043 DIHED = 5400.5652 1-4 NB = 1750.6774 1-4 EEL = 24311.4229 VDWAALS = 52533.6828 EELEC = -485463.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 380096.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317998.3506 EKtot = 78456.2701 EPtot = -396454.6207 BOND = 1401.1872 ANGLE = 3760.1759 DIHED = 5380.7436 1-4 NB = 1741.7376 1-4 EEL = 24316.7471 VDWAALS = 52491.3836 EELEC = -485546.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 380097.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317998.9112 EKtot = 77915.3731 EPtot = -395914.2843 BOND = 1393.8957 ANGLE = 3650.6337 DIHED = 5460.3801 1-4 NB = 1789.3068 1-4 EEL = 24365.1103 VDWAALS = 52693.2433 EELEC = -485266.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 380098.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317997.3859 EKtot = 78276.8373 EPtot = -396274.2232 BOND = 1373.5865 ANGLE = 3761.0487 DIHED = 5368.4611 1-4 NB = 1820.6452 1-4 EEL = 24375.6343 VDWAALS = 52581.2452 EELEC = -485554.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 380099.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317996.2981 EKtot = 78260.2177 EPtot = -396256.5158 BOND = 1425.6523 ANGLE = 3748.7633 DIHED = 5375.1748 1-4 NB = 1794.9624 1-4 EEL = 24363.3638 VDWAALS = 52042.0291 EELEC = -485006.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 380100.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -317999.9739 EKtot = 78488.8002 EPtot = -396488.7741 BOND = 1352.5476 ANGLE = 3663.9443 DIHED = 5346.7758 1-4 NB = 1777.5444 1-4 EEL = 24425.9172 VDWAALS = 52388.8323 EELEC = -485444.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 380101.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317997.7654 EKtot = 78187.2034 EPtot = -396184.9688 BOND = 1366.1647 ANGLE = 3670.2646 DIHED = 5415.3062 1-4 NB = 1814.5767 1-4 EEL = 24388.3933 VDWAALS = 52660.3978 EELEC = -485500.0721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 380102.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -317995.4737 EKtot = 77806.6441 EPtot = -395802.1177 BOND = 1422.3108 ANGLE = 3671.0821 DIHED = 5378.7110 1-4 NB = 1772.0091 1-4 EEL = 24371.6783 VDWAALS = 52074.3401 EELEC = -484492.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 380103.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317998.9476 EKtot = 78173.3584 EPtot = -396172.3060 BOND = 1411.7267 ANGLE = 3615.6330 DIHED = 5420.6608 1-4 NB = 1770.1045 1-4 EEL = 24367.0595 VDWAALS = 52000.7167 EELEC = -484758.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 380104.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317998.6972 EKtot = 78247.4030 EPtot = -396246.1002 BOND = 1449.8512 ANGLE = 3573.7123 DIHED = 5392.1138 1-4 NB = 1770.3810 1-4 EEL = 24320.0175 VDWAALS = 51651.2737 EELEC = -484403.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 380105.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -317997.6176 EKtot = 77984.6334 EPtot = -395982.2510 BOND = 1423.4520 ANGLE = 3715.2565 DIHED = 5434.1447 1-4 NB = 1796.0295 1-4 EEL = 24307.2372 VDWAALS = 52113.1872 EELEC = -484771.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 380106.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317996.3646 EKtot = 78268.8884 EPtot = -396265.2530 BOND = 1398.6730 ANGLE = 3755.9699 DIHED = 5357.8552 1-4 NB = 1760.9081 1-4 EEL = 24330.2167 VDWAALS = 52066.3976 EELEC = -484935.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 380107.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -317998.3660 EKtot = 78493.8852 EPtot = -396492.2511 BOND = 1442.4674 ANGLE = 3659.8056 DIHED = 5397.7846 1-4 NB = 1796.4385 1-4 EEL = 24407.8812 VDWAALS = 52789.2290 EELEC = -485985.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 380108.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -317998.3334 EKtot = 78510.5972 EPtot = -396508.9306 BOND = 1411.8874 ANGLE = 3699.8863 DIHED = 5398.4104 1-4 NB = 1766.2827 1-4 EEL = 24339.7384 VDWAALS = 52311.9902 EELEC = -485437.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 380109.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317996.4902 EKtot = 77852.7025 EPtot = -395849.1927 BOND = 1371.1338 ANGLE = 3779.1808 DIHED = 5404.4401 1-4 NB = 1787.7347 1-4 EEL = 24403.0469 VDWAALS = 52530.9733 EELEC = -485125.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 380110.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317997.4030 EKtot = 78167.0636 EPtot = -396164.4666 BOND = 1332.8633 ANGLE = 3723.4356 DIHED = 5389.3499 1-4 NB = 1794.1224 1-4 EEL = 24351.4957 VDWAALS = 51898.2133 EELEC = -484653.9467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 380111.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317996.0996 EKtot = 77888.3314 EPtot = -395884.4310 BOND = 1426.0205 ANGLE = 3747.7024 DIHED = 5364.9799 1-4 NB = 1801.7027 1-4 EEL = 24430.0104 VDWAALS = 52305.5973 EELEC = -484960.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 380112.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -317999.3789 EKtot = 78463.2035 EPtot = -396462.5824 BOND = 1338.0822 ANGLE = 3740.5906 DIHED = 5410.0210 1-4 NB = 1774.3190 1-4 EEL = 24386.4456 VDWAALS = 52354.4945 EELEC = -485466.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 380113.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317998.7356 EKtot = 78361.5860 EPtot = -396360.3216 BOND = 1374.6767 ANGLE = 3699.5234 DIHED = 5344.9840 1-4 NB = 1797.0817 1-4 EEL = 24410.4911 VDWAALS = 52449.3975 EELEC = -485436.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 380114.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317999.0667 EKtot = 78041.7852 EPtot = -396040.8519 BOND = 1358.6335 ANGLE = 3704.4190 DIHED = 5390.5154 1-4 NB = 1797.9365 1-4 EEL = 24339.1165 VDWAALS = 52659.4852 EELEC = -485290.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 380115.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318000.1982 EKtot = 78085.9247 EPtot = -396086.1229 BOND = 1399.1771 ANGLE = 3698.6586 DIHED = 5377.1078 1-4 NB = 1788.9050 1-4 EEL = 24430.4175 VDWAALS = 52446.7500 EELEC = -485227.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 380116.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317997.2376 EKtot = 78004.5291 EPtot = -396001.7667 BOND = 1385.1032 ANGLE = 3691.6863 DIHED = 5406.6374 1-4 NB = 1800.3965 1-4 EEL = 24378.9155 VDWAALS = 52726.4062 EELEC = -485390.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7444E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 380117.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317996.7245 EKtot = 78211.1809 EPtot = -396207.9054 BOND = 1417.7887 ANGLE = 3719.3598 DIHED = 5381.1874 1-4 NB = 1719.4869 1-4 EEL = 24364.0355 VDWAALS = 53230.7954 EELEC = -486040.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 380118.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317997.7031 EKtot = 78344.3054 EPtot = -396342.0085 BOND = 1393.9265 ANGLE = 3701.1215 DIHED = 5409.1885 1-4 NB = 1757.8835 1-4 EEL = 24385.4310 VDWAALS = 52608.0773 EELEC = -485597.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 380119.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.3558 EKtot = 78177.4845 EPtot = -396175.8402 BOND = 1365.4246 ANGLE = 3689.1191 DIHED = 5385.2220 1-4 NB = 1792.2665 1-4 EEL = 24380.6663 VDWAALS = 52534.1997 EELEC = -485322.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 380120.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317998.8661 EKtot = 77937.3096 EPtot = -395936.1757 BOND = 1406.1313 ANGLE = 3683.8932 DIHED = 5341.3118 1-4 NB = 1802.9017 1-4 EEL = 24303.2755 VDWAALS = 52431.2149 EELEC = -484904.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 380121.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317997.8929 EKtot = 78053.7763 EPtot = -396051.6692 BOND = 1420.7718 ANGLE = 3671.3131 DIHED = 5389.8157 1-4 NB = 1798.8802 1-4 EEL = 24395.7895 VDWAALS = 52841.8136 EELEC = -485570.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 380122.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -317999.8307 EKtot = 78430.0269 EPtot = -396429.8576 BOND = 1387.0777 ANGLE = 3593.1285 DIHED = 5387.5678 1-4 NB = 1793.3627 1-4 EEL = 24377.3987 VDWAALS = 52376.0528 EELEC = -485344.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 380123.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317998.2334 EKtot = 78411.9926 EPtot = -396410.2259 BOND = 1386.0866 ANGLE = 3716.6476 DIHED = 5365.5739 1-4 NB = 1773.6435 1-4 EEL = 24303.5463 VDWAALS = 52562.8402 EELEC = -485518.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 380124.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.2338 EKtot = 78179.9880 EPtot = -396177.2218 BOND = 1395.6223 ANGLE = 3700.2939 DIHED = 5401.5753 1-4 NB = 1751.5235 1-4 EEL = 24293.9577 VDWAALS = 52416.3339 EELEC = -485136.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 380125.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.0852 EKtot = 78087.2014 EPtot = -396085.2865 BOND = 1442.7460 ANGLE = 3661.6269 DIHED = 5368.7144 1-4 NB = 1772.7344 1-4 EEL = 24372.4970 VDWAALS = 52531.9988 EELEC = -485235.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 380126.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.7073 EKtot = 78214.7773 EPtot = -396212.4847 BOND = 1421.6682 ANGLE = 3723.4768 DIHED = 5329.9302 1-4 NB = 1780.6302 1-4 EEL = 24383.8433 VDWAALS = 51984.8748 EELEC = -484836.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 380127.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317998.8783 EKtot = 78126.9121 EPtot = -396125.7904 BOND = 1379.8169 ANGLE = 3667.5668 DIHED = 5405.1069 1-4 NB = 1773.3889 1-4 EEL = 24330.5271 VDWAALS = 51861.6028 EELEC = -484543.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 380128.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317997.9893 EKtot = 78300.8246 EPtot = -396298.8139 BOND = 1420.5003 ANGLE = 3721.1821 DIHED = 5380.0256 1-4 NB = 1783.1335 1-4 EEL = 24315.0970 VDWAALS = 52140.9173 EELEC = -485059.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 380129.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.5560 EKtot = 78213.3780 EPtot = -396211.9340 BOND = 1412.1745 ANGLE = 3653.8827 DIHED = 5421.0329 1-4 NB = 1791.3243 1-4 EEL = 24311.1875 VDWAALS = 52723.5673 EELEC = -485525.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 380130.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317997.1055 EKtot = 77996.3048 EPtot = -395993.4103 BOND = 1375.5520 ANGLE = 3714.3499 DIHED = 5456.8077 1-4 NB = 1810.9453 1-4 EEL = 24387.8553 VDWAALS = 52612.4934 EELEC = -485351.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 380131.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317996.1629 EKtot = 77947.6066 EPtot = -395943.7694 BOND = 1455.9977 ANGLE = 3717.0689 DIHED = 5371.7315 1-4 NB = 1757.4889 1-4 EEL = 24334.3372 VDWAALS = 52532.0168 EELEC = -485112.4105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 380132.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.7274 EKtot = 78236.6277 EPtot = -396234.3551 BOND = 1405.9072 ANGLE = 3695.6630 DIHED = 5388.5486 1-4 NB = 1793.5394 1-4 EEL = 24306.4487 VDWAALS = 51971.6074 EELEC = -484796.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 380133.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.4874 EKtot = 78112.6718 EPtot = -396109.1592 BOND = 1472.8648 ANGLE = 3705.3987 DIHED = 5413.6967 1-4 NB = 1763.5608 1-4 EEL = 24348.2643 VDWAALS = 52406.8419 EELEC = -485219.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 380134.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317996.5189 EKtot = 78015.7179 EPtot = -396012.2369 BOND = 1379.2588 ANGLE = 3719.2357 DIHED = 5414.9610 1-4 NB = 1792.0101 1-4 EEL = 24398.8722 VDWAALS = 52156.9063 EELEC = -484873.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 380135.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.5993 EKtot = 78098.6232 EPtot = -396095.2225 BOND = 1444.8199 ANGLE = 3770.9776 DIHED = 5397.5736 1-4 NB = 1781.6065 1-4 EEL = 24419.3580 VDWAALS = 52414.7592 EELEC = -485324.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 380136.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317996.0712 EKtot = 77872.4013 EPtot = -395868.4724 BOND = 1393.2561 ANGLE = 3753.9166 DIHED = 5341.0580 1-4 NB = 1813.8778 1-4 EEL = 24402.4740 VDWAALS = 51862.2051 EELEC = -484435.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 380137.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.8118 EKtot = 78100.8755 EPtot = -396098.6873 BOND = 1389.6735 ANGLE = 3739.2211 DIHED = 5430.1224 1-4 NB = 1767.4524 1-4 EEL = 24340.3331 VDWAALS = 52739.4496 EELEC = -485504.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 380138.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317996.8098 EKtot = 77995.3512 EPtot = -395992.1610 BOND = 1434.1686 ANGLE = 3749.5535 DIHED = 5419.1683 1-4 NB = 1761.8693 1-4 EEL = 24309.6248 VDWAALS = 51794.9669 EELEC = -484461.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 380139.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317995.3357 EKtot = 78197.1436 EPtot = -396192.4793 BOND = 1418.2736 ANGLE = 3726.3463 DIHED = 5419.6447 1-4 NB = 1801.3872 1-4 EEL = 24382.7552 VDWAALS = 52466.6233 EELEC = -485407.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 380140.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317996.5328 EKtot = 78184.3800 EPtot = -396180.9127 BOND = 1463.7531 ANGLE = 3697.7474 DIHED = 5385.5693 1-4 NB = 1805.7844 1-4 EEL = 24389.6341 VDWAALS = 51908.8960 EELEC = -484832.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 380141.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -317997.3408 EKtot = 77838.0309 EPtot = -395835.3716 BOND = 1377.4343 ANGLE = 3655.3446 DIHED = 5376.3434 1-4 NB = 1812.3596 1-4 EEL = 24370.5708 VDWAALS = 52281.2037 EELEC = -484708.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 380142.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317999.7503 EKtot = 78280.0428 EPtot = -396279.7931 BOND = 1397.6066 ANGLE = 3633.0713 DIHED = 5360.6315 1-4 NB = 1794.4099 1-4 EEL = 24386.5740 VDWAALS = 52207.8069 EELEC = -485059.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 380143.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317998.2997 EKtot = 78230.3437 EPtot = -396228.6435 BOND = 1371.4050 ANGLE = 3640.2823 DIHED = 5390.3252 1-4 NB = 1793.5197 1-4 EEL = 24436.2275 VDWAALS = 52807.2252 EELEC = -485667.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 380144.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317997.3168 EKtot = 78185.8398 EPtot = -396183.1565 BOND = 1427.1407 ANGLE = 3720.7357 DIHED = 5414.6680 1-4 NB = 1774.6437 1-4 EEL = 24304.2454 VDWAALS = 52581.7658 EELEC = -485406.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 380145.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.0633 EKtot = 78112.2009 EPtot = -396108.2642 BOND = 1405.5934 ANGLE = 3768.4270 DIHED = 5369.2087 1-4 NB = 1790.7181 1-4 EEL = 24353.4987 VDWAALS = 52447.1851 EELEC = -485242.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 380146.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -317997.8508 EKtot = 78403.6100 EPtot = -396401.4608 BOND = 1436.2623 ANGLE = 3646.1895 DIHED = 5427.8857 1-4 NB = 1772.2607 1-4 EEL = 24381.4111 VDWAALS = 52033.8145 EELEC = -485099.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 380147.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317998.3160 EKtot = 78045.6598 EPtot = -396043.9759 BOND = 1401.3425 ANGLE = 3697.6203 DIHED = 5397.2511 1-4 NB = 1768.4672 1-4 EEL = 24362.5687 VDWAALS = 52234.7576 EELEC = -484905.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 380148.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.9602 EKtot = 78237.8055 EPtot = -396235.7657 BOND = 1402.9593 ANGLE = 3742.7073 DIHED = 5358.2930 1-4 NB = 1762.4393 1-4 EEL = 24327.7762 VDWAALS = 51911.4886 EELEC = -484741.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 380149.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317997.5239 EKtot = 78168.4148 EPtot = -396165.9387 BOND = 1383.0237 ANGLE = 3716.2783 DIHED = 5379.2827 1-4 NB = 1803.6019 1-4 EEL = 24346.7645 VDWAALS = 52136.2280 EELEC = -484931.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 380150.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317995.3967 EKtot = 78313.9569 EPtot = -396309.3536 BOND = 1458.2750 ANGLE = 3755.3872 DIHED = 5415.0217 1-4 NB = 1758.8414 1-4 EEL = 24336.3294 VDWAALS = 52236.9814 EELEC = -485270.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 380151.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317996.2574 EKtot = 78082.7146 EPtot = -396078.9720 BOND = 1387.1100 ANGLE = 3788.4083 DIHED = 5405.7520 1-4 NB = 1771.1470 1-4 EEL = 24361.9016 VDWAALS = 52453.8904 EELEC = -485247.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 380152.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317997.7185 EKtot = 78161.0461 EPtot = -396158.7646 BOND = 1403.9420 ANGLE = 3839.1787 DIHED = 5399.0600 1-4 NB = 1756.5381 1-4 EEL = 24335.0016 VDWAALS = 52690.0829 EELEC = -485582.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 380153.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317996.8696 EKtot = 78294.9379 EPtot = -396291.8075 BOND = 1434.9657 ANGLE = 3705.4729 DIHED = 5349.8588 1-4 NB = 1806.9898 1-4 EEL = 24350.3830 VDWAALS = 52522.1884 EELEC = -485461.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 380154.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317998.3952 EKtot = 78282.4019 EPtot = -396280.7970 BOND = 1419.9332 ANGLE = 3673.1317 DIHED = 5369.4799 1-4 NB = 1772.2250 1-4 EEL = 24323.4973 VDWAALS = 52044.4310 EELEC = -484883.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 380155.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -317997.6802 EKtot = 78553.7613 EPtot = -396551.4415 BOND = 1416.6197 ANGLE = 3681.9592 DIHED = 5352.4250 1-4 NB = 1811.6981 1-4 EEL = 24406.3022 VDWAALS = 52544.8993 EELEC = -485765.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 380156.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317996.3991 EKtot = 78180.8054 EPtot = -396177.2045 BOND = 1444.2347 ANGLE = 3751.6764 DIHED = 5370.0069 1-4 NB = 1815.0229 1-4 EEL = 24415.9776 VDWAALS = 52509.0403 EELEC = -485483.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 380157.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317996.5167 EKtot = 78231.0920 EPtot = -396227.6088 BOND = 1428.1707 ANGLE = 3613.6664 DIHED = 5386.3245 1-4 NB = 1807.6185 1-4 EEL = 24389.8691 VDWAALS = 52730.8081 EELEC = -485584.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 380158.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317996.3844 EKtot = 78190.9073 EPtot = -396187.2917 BOND = 1395.9462 ANGLE = 3745.6961 DIHED = 5401.7227 1-4 NB = 1817.4291 1-4 EEL = 24394.3094 VDWAALS = 52949.5790 EELEC = -485891.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 380159.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317997.3624 EKtot = 77915.3051 EPtot = -395912.6675 BOND = 1459.0760 ANGLE = 3733.5471 DIHED = 5366.9880 1-4 NB = 1792.6940 1-4 EEL = 24359.6762 VDWAALS = 52958.1325 EELEC = -485582.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 380160.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317998.8766 EKtot = 78331.7270 EPtot = -396330.6036 BOND = 1367.9957 ANGLE = 3762.7206 DIHED = 5387.8294 1-4 NB = 1806.9262 1-4 EEL = 24349.9029 VDWAALS = 52425.4298 EELEC = -485431.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 380161.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317998.7023 EKtot = 78289.3385 EPtot = -396288.0408 BOND = 1384.9918 ANGLE = 3716.4574 DIHED = 5413.0374 1-4 NB = 1768.4913 1-4 EEL = 24321.8667 VDWAALS = 51719.7918 EELEC = -484612.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 380162.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317997.3302 EKtot = 77939.9438 EPtot = -395937.2740 BOND = 1353.6549 ANGLE = 3707.7966 DIHED = 5441.3943 1-4 NB = 1812.7710 1-4 EEL = 24358.5630 VDWAALS = 52156.6779 EELEC = -484768.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 380163.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.0315 EKtot = 77956.1952 EPtot = -395954.2267 BOND = 1358.5256 ANGLE = 3791.4507 DIHED = 5371.1017 1-4 NB = 1817.2902 1-4 EEL = 24392.5931 VDWAALS = 52717.9623 EELEC = -485403.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 380164.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317998.5142 EKtot = 77968.6905 EPtot = -395967.2047 BOND = 1360.6328 ANGLE = 3726.8443 DIHED = 5391.1516 1-4 NB = 1839.9204 1-4 EEL = 24382.0633 VDWAALS = 52378.0710 EELEC = -485045.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 380165.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317996.9734 EKtot = 78156.7878 EPtot = -396153.7612 BOND = 1386.1506 ANGLE = 3740.6774 DIHED = 5353.2370 1-4 NB = 1787.3763 1-4 EEL = 24440.5536 VDWAALS = 52420.2483 EELEC = -485282.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 380166.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317997.7399 EKtot = 78083.0385 EPtot = -396080.7783 BOND = 1396.1371 ANGLE = 3686.6823 DIHED = 5402.3240 1-4 NB = 1799.2899 1-4 EEL = 24474.9176 VDWAALS = 52249.3863 EELEC = -485089.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 380167.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317997.6584 EKtot = 78317.2181 EPtot = -396314.8766 BOND = 1355.2443 ANGLE = 3677.0231 DIHED = 5422.5056 1-4 NB = 1809.1445 1-4 EEL = 24428.0680 VDWAALS = 52762.1340 EELEC = -485768.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 380168.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317996.6693 EKtot = 78383.0536 EPtot = -396379.7229 BOND = 1412.8750 ANGLE = 3722.5058 DIHED = 5427.9742 1-4 NB = 1780.8980 1-4 EEL = 24386.5220 VDWAALS = 52715.7449 EELEC = -485826.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 380169.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -317995.8044 EKtot = 77979.7407 EPtot = -395975.5451 BOND = 1399.5082 ANGLE = 3706.5924 DIHED = 5397.2250 1-4 NB = 1791.7986 1-4 EEL = 24373.2667 VDWAALS = 52486.3247 EELEC = -485130.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 380170.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317998.9063 EKtot = 78251.0158 EPtot = -396249.9221 BOND = 1363.1381 ANGLE = 3663.0458 DIHED = 5413.0424 1-4 NB = 1798.1714 1-4 EEL = 24405.7045 VDWAALS = 52172.7216 EELEC = -485065.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 380171.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317997.9669 EKtot = 78205.0509 EPtot = -396203.0178 BOND = 1379.9162 ANGLE = 3683.5711 DIHED = 5420.8431 1-4 NB = 1774.3692 1-4 EEL = 24357.9038 VDWAALS = 52674.0281 EELEC = -485493.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 380172.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317999.0463 EKtot = 77999.9893 EPtot = -395999.0356 BOND = 1440.2266 ANGLE = 3595.7888 DIHED = 5386.5751 1-4 NB = 1775.9568 1-4 EEL = 24413.6651 VDWAALS = 52339.0678 EELEC = -484950.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 380173.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -317998.0170 EKtot = 77856.6562 EPtot = -395854.6732 BOND = 1418.1422 ANGLE = 3689.8376 DIHED = 5382.7402 1-4 NB = 1771.6401 1-4 EEL = 24402.7435 VDWAALS = 52251.1214 EELEC = -484770.8982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 380174.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317997.1726 EKtot = 77996.7670 EPtot = -395993.9396 BOND = 1397.9331 ANGLE = 3681.1852 DIHED = 5432.3199 1-4 NB = 1789.1431 1-4 EEL = 24380.2887 VDWAALS = 53096.3365 EELEC = -485771.1461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 380175.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317997.7360 EKtot = 77982.8608 EPtot = -395980.5968 BOND = 1417.8643 ANGLE = 3716.9758 DIHED = 5398.1062 1-4 NB = 1782.0085 1-4 EEL = 24308.1540 VDWAALS = 52287.5466 EELEC = -484891.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 380176.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -317996.6763 EKtot = 77953.0295 EPtot = -395949.7058 BOND = 1403.0086 ANGLE = 3678.8819 DIHED = 5372.7348 1-4 NB = 1769.2091 1-4 EEL = 24343.6363 VDWAALS = 52353.0027 EELEC = -484870.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 380177.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317998.5077 EKtot = 78119.4677 EPtot = -396117.9754 BOND = 1357.3137 ANGLE = 3709.2443 DIHED = 5399.3003 1-4 NB = 1765.9537 1-4 EEL = 24265.3325 VDWAALS = 52366.5487 EELEC = -484981.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 380178.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317997.2269 EKtot = 78128.4540 EPtot = -396125.6809 BOND = 1381.2258 ANGLE = 3718.5618 DIHED = 5385.0754 1-4 NB = 1804.7502 1-4 EEL = 24397.0118 VDWAALS = 52636.8664 EELEC = -485449.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 380179.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.7929 EKtot = 78239.7087 EPtot = -396237.5015 BOND = 1378.6168 ANGLE = 3704.7733 DIHED = 5362.2726 1-4 NB = 1785.5761 1-4 EEL = 24311.2049 VDWAALS = 52519.5751 EELEC = -485299.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 380180.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -317998.7987 EKtot = 78683.6025 EPtot = -396682.4012 BOND = 1384.6493 ANGLE = 3648.2518 DIHED = 5371.7061 1-4 NB = 1810.1830 1-4 EEL = 24380.4929 VDWAALS = 52577.5786 EELEC = -485855.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 380181.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317998.6438 EKtot = 78279.0748 EPtot = -396277.7186 BOND = 1427.4442 ANGLE = 3698.9381 DIHED = 5392.4504 1-4 NB = 1795.9031 1-4 EEL = 24395.5923 VDWAALS = 52379.4092 EELEC = -485367.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 380182.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317999.9844 EKtot = 78032.3788 EPtot = -396032.3632 BOND = 1394.2899 ANGLE = 3636.3535 DIHED = 5405.2249 1-4 NB = 1769.1057 1-4 EEL = 24402.8391 VDWAALS = 51810.6118 EELEC = -484450.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 380183.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.9555 EKtot = 78238.5372 EPtot = -396236.4927 BOND = 1460.7110 ANGLE = 3703.5766 DIHED = 5400.1399 1-4 NB = 1770.0373 1-4 EEL = 24311.0667 VDWAALS = 52496.8140 EELEC = -485378.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 380184.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317997.9387 EKtot = 78072.0970 EPtot = -396070.0357 BOND = 1412.7546 ANGLE = 3698.3356 DIHED = 5376.5873 1-4 NB = 1799.2061 1-4 EEL = 24399.0490 VDWAALS = 52620.8624 EELEC = -485376.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 380185.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.2826 EKtot = 78154.7835 EPtot = -396153.0661 BOND = 1419.2034 ANGLE = 3739.7484 DIHED = 5399.5338 1-4 NB = 1794.0751 1-4 EEL = 24354.0236 VDWAALS = 52970.2846 EELEC = -485829.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 380186.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317998.9297 EKtot = 77945.5785 EPtot = -395944.5082 BOND = 1414.9255 ANGLE = 3728.6263 DIHED = 5390.3324 1-4 NB = 1810.8659 1-4 EEL = 24460.8359 VDWAALS = 52351.5638 EELEC = -485101.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 380187.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317998.7344 EKtot = 77854.3122 EPtot = -395853.0466 BOND = 1369.3011 ANGLE = 3734.0088 DIHED = 5341.2542 1-4 NB = 1744.8458 1-4 EEL = 24318.8552 VDWAALS = 52833.5975 EELEC = -485194.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 380188.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317999.2314 EKtot = 78187.8989 EPtot = -396187.1303 BOND = 1404.6825 ANGLE = 3678.6916 DIHED = 5377.0711 1-4 NB = 1807.4217 1-4 EEL = 24342.8947 VDWAALS = 52574.8525 EELEC = -485372.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 380189.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317999.2735 EKtot = 78287.1446 EPtot = -396286.4181 BOND = 1459.8158 ANGLE = 3676.6095 DIHED = 5373.1472 1-4 NB = 1811.2929 1-4 EEL = 24402.3158 VDWAALS = 52132.8482 EELEC = -485142.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 380190.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.8790 EKtot = 78047.0499 EPtot = -396044.9289 BOND = 1352.1118 ANGLE = 3748.1743 DIHED = 5367.0094 1-4 NB = 1793.6994 1-4 EEL = 24374.5151 VDWAALS = 52289.0320 EELEC = -484969.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 380191.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -317997.2729 EKtot = 77899.1138 EPtot = -395896.3867 BOND = 1383.1473 ANGLE = 3724.5484 DIHED = 5366.5991 1-4 NB = 1778.6924 1-4 EEL = 24402.9532 VDWAALS = 52532.5430 EELEC = -485084.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 380192.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317998.3128 EKtot = 78316.7652 EPtot = -396315.0781 BOND = 1441.0436 ANGLE = 3607.0916 DIHED = 5401.6938 1-4 NB = 1794.5552 1-4 EEL = 24408.0774 VDWAALS = 52393.2344 EELEC = -485360.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 380193.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317996.4359 EKtot = 78259.4849 EPtot = -396255.9208 BOND = 1361.8839 ANGLE = 3727.0756 DIHED = 5322.8546 1-4 NB = 1813.9453 1-4 EEL = 24374.6376 VDWAALS = 52590.8595 EELEC = -485447.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 380194.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317998.4933 EKtot = 78249.4469 EPtot = -396247.9402 BOND = 1393.3005 ANGLE = 3683.6503 DIHED = 5375.4889 1-4 NB = 1775.0459 1-4 EEL = 24387.1015 VDWAALS = 52689.5348 EELEC = -485552.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 380195.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.5316 EKtot = 78259.3257 EPtot = -396257.8573 BOND = 1392.7565 ANGLE = 3716.2928 DIHED = 5396.8597 1-4 NB = 1761.5043 1-4 EEL = 24291.2329 VDWAALS = 52199.1714 EELEC = -485015.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 380196.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317996.9921 EKtot = 78370.0743 EPtot = -396367.0664 BOND = 1375.2934 ANGLE = 3721.9793 DIHED = 5371.8106 1-4 NB = 1778.4149 1-4 EEL = 24266.3483 VDWAALS = 52895.1596 EELEC = -485776.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 380197.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317997.9464 EKtot = 77983.7451 EPtot = -395981.6916 BOND = 1436.8586 ANGLE = 3653.7101 DIHED = 5392.2261 1-4 NB = 1745.1091 1-4 EEL = 24311.9602 VDWAALS = 52057.1135 EELEC = -484578.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 380198.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -317999.3335 EKtot = 78506.8446 EPtot = -396506.1781 BOND = 1380.9027 ANGLE = 3716.6192 DIHED = 5347.2253 1-4 NB = 1776.6116 1-4 EEL = 24330.1436 VDWAALS = 52822.4202 EELEC = -485880.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 380199.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317996.2286 EKtot = 77902.6732 EPtot = -395898.9019 BOND = 1354.9515 ANGLE = 3708.0910 DIHED = 5391.4961 1-4 NB = 1797.8222 1-4 EEL = 24471.4590 VDWAALS = 51972.1617 EELEC = -484594.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 380200.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317998.9159 EKtot = 77961.2178 EPtot = -395960.1337 BOND = 1371.8363 ANGLE = 3693.1318 DIHED = 5372.3703 1-4 NB = 1785.2201 1-4 EEL = 24397.8470 VDWAALS = 52214.5968 EELEC = -484795.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 380201.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317997.2641 EKtot = 77942.4037 EPtot = -395939.6678 BOND = 1395.9017 ANGLE = 3679.1046 DIHED = 5424.8656 1-4 NB = 1803.1834 1-4 EEL = 24359.2006 VDWAALS = 52445.6151 EELEC = -485047.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 380202.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317998.7296 EKtot = 78141.1931 EPtot = -396139.9227 BOND = 1411.1340 ANGLE = 3692.8857 DIHED = 5418.9308 1-4 NB = 1797.0516 1-4 EEL = 24411.5674 VDWAALS = 52420.3667 EELEC = -485291.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 380203.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.1457 EKtot = 78329.4315 EPtot = -396326.5772 BOND = 1369.4943 ANGLE = 3706.5278 DIHED = 5392.2368 1-4 NB = 1767.8364 1-4 EEL = 24398.2328 VDWAALS = 52543.4045 EELEC = -485504.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 380204.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317996.6255 EKtot = 78157.5263 EPtot = -396154.1518 BOND = 1363.2577 ANGLE = 3757.7820 DIHED = 5404.1770 1-4 NB = 1792.6083 1-4 EEL = 24371.6248 VDWAALS = 52174.7916 EELEC = -485018.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 380205.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317996.1749 EKtot = 78034.9916 EPtot = -396031.1665 BOND = 1366.5844 ANGLE = 3740.4296 DIHED = 5408.5707 1-4 NB = 1773.6650 1-4 EEL = 24319.5909 VDWAALS = 52379.8296 EELEC = -485019.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 380206.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317997.3573 EKtot = 78022.7166 EPtot = -396020.0739 BOND = 1402.6610 ANGLE = 3746.2987 DIHED = 5406.7613 1-4 NB = 1777.1361 1-4 EEL = 24345.7837 VDWAALS = 52402.0265 EELEC = -485100.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 380207.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -317996.3813 EKtot = 77812.9723 EPtot = -395809.3536 BOND = 1417.7801 ANGLE = 3674.2534 DIHED = 5384.6363 1-4 NB = 1782.4241 1-4 EEL = 24389.8499 VDWAALS = 52198.9004 EELEC = -484657.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 380208.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317998.3766 EKtot = 78221.7733 EPtot = -396220.1499 BOND = 1440.3341 ANGLE = 3685.7801 DIHED = 5359.0216 1-4 NB = 1776.3255 1-4 EEL = 24387.9492 VDWAALS = 52339.0850 EELEC = -485208.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 380209.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317997.8246 EKtot = 78027.1754 EPtot = -396025.0000 BOND = 1447.6396 ANGLE = 3747.8448 DIHED = 5378.7334 1-4 NB = 1779.5718 1-4 EEL = 24324.2903 VDWAALS = 52013.8559 EELEC = -484716.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 380210.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317997.7290 EKtot = 78097.2720 EPtot = -396095.0010 BOND = 1413.8501 ANGLE = 3700.3506 DIHED = 5408.3869 1-4 NB = 1786.8226 1-4 EEL = 24337.0621 VDWAALS = 52594.1733 EELEC = -485335.6466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 380211.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.9832 EKtot = 78330.4553 EPtot = -396328.4386 BOND = 1417.8171 ANGLE = 3749.1710 DIHED = 5403.6012 1-4 NB = 1772.9733 1-4 EEL = 24344.4316 VDWAALS = 52510.2360 EELEC = -485526.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 380212.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317996.0804 EKtot = 78205.4081 EPtot = -396201.4885 BOND = 1409.6140 ANGLE = 3730.4823 DIHED = 5394.6966 1-4 NB = 1789.5570 1-4 EEL = 24307.6424 VDWAALS = 52495.8274 EELEC = -485329.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 380213.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.8664 EKtot = 78055.4394 EPtot = -396053.3058 BOND = 1354.3807 ANGLE = 3728.5440 DIHED = 5442.8655 1-4 NB = 1786.3080 1-4 EEL = 24385.6411 VDWAALS = 52197.2518 EELEC = -484948.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 380214.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317997.1620 EKtot = 78036.2538 EPtot = -396033.4158 BOND = 1404.9356 ANGLE = 3695.0994 DIHED = 5426.3298 1-4 NB = 1787.1330 1-4 EEL = 24336.5687 VDWAALS = 52155.9669 EELEC = -484839.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 380215.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.6718 EKtot = 78213.9529 EPtot = -396211.6247 BOND = 1438.5656 ANGLE = 3775.4953 DIHED = 5366.3789 1-4 NB = 1788.4285 1-4 EEL = 24331.9474 VDWAALS = 52481.7196 EELEC = -485394.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 380216.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317999.5257 EKtot = 78065.1786 EPtot = -396064.7042 BOND = 1386.2945 ANGLE = 3671.1893 DIHED = 5388.1813 1-4 NB = 1791.1527 1-4 EEL = 24353.6732 VDWAALS = 52309.2899 EELEC = -484964.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 380217.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317999.0139 EKtot = 77885.1232 EPtot = -395884.1371 BOND = 1417.1168 ANGLE = 3635.3079 DIHED = 5388.3365 1-4 NB = 1793.3712 1-4 EEL = 24310.4379 VDWAALS = 52102.0143 EELEC = -484530.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 380218.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317998.4894 EKtot = 78228.1401 EPtot = -396226.6294 BOND = 1405.2951 ANGLE = 3614.3865 DIHED = 5369.2921 1-4 NB = 1769.1479 1-4 EEL = 24408.1732 VDWAALS = 52210.0366 EELEC = -485002.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 380219.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317997.4075 EKtot = 78191.9264 EPtot = -396189.3339 BOND = 1392.9839 ANGLE = 3724.6891 DIHED = 5385.8500 1-4 NB = 1754.7876 1-4 EEL = 24360.9048 VDWAALS = 51762.1034 EELEC = -484570.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 380220.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -317996.9479 EKtot = 77921.0021 EPtot = -395917.9499 BOND = 1412.5398 ANGLE = 3753.3887 DIHED = 5382.0259 1-4 NB = 1785.7167 1-4 EEL = 24339.3439 VDWAALS = 53095.1275 EELEC = -485686.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 380221.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317997.0364 EKtot = 78106.6885 EPtot = -396103.7249 BOND = 1382.4229 ANGLE = 3799.2414 DIHED = 5392.9732 1-4 NB = 1769.6196 1-4 EEL = 24348.6513 VDWAALS = 52120.1103 EELEC = -484916.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 380222.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317996.8198 EKtot = 78284.8916 EPtot = -396281.7114 BOND = 1443.0331 ANGLE = 3699.6208 DIHED = 5392.3341 1-4 NB = 1791.7759 1-4 EEL = 24353.6900 VDWAALS = 52634.0368 EELEC = -485596.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 380223.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.1852 EKtot = 78210.3973 EPtot = -396207.5825 BOND = 1394.2323 ANGLE = 3709.0581 DIHED = 5386.2290 1-4 NB = 1774.4039 1-4 EEL = 24406.5204 VDWAALS = 52317.6419 EELEC = -485195.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 380224.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317998.3650 EKtot = 78275.0984 EPtot = -396273.4634 BOND = 1432.1493 ANGLE = 3660.0468 DIHED = 5376.6236 1-4 NB = 1789.6715 1-4 EEL = 24381.0185 VDWAALS = 52553.0837 EELEC = -485466.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 380225.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -317999.6390 EKtot = 78489.4496 EPtot = -396489.0886 BOND = 1328.6925 ANGLE = 3648.1713 DIHED = 5402.9364 1-4 NB = 1797.1101 1-4 EEL = 24372.1778 VDWAALS = 52513.2765 EELEC = -485551.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 380226.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317998.2435 EKtot = 78412.9351 EPtot = -396411.1787 BOND = 1386.2811 ANGLE = 3722.4855 DIHED = 5391.6595 1-4 NB = 1754.8615 1-4 EEL = 24402.4088 VDWAALS = 53129.9500 EELEC = -486198.8251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 380227.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317996.8482 EKtot = 78138.6997 EPtot = -396135.5479 BOND = 1440.3323 ANGLE = 3723.0559 DIHED = 5403.5366 1-4 NB = 1783.6198 1-4 EEL = 24281.9662 VDWAALS = 52323.2204 EELEC = -485091.2792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 380228.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.2983 EKtot = 78104.0074 EPtot = -396101.3057 BOND = 1410.8661 ANGLE = 3710.2466 DIHED = 5390.9236 1-4 NB = 1776.1014 1-4 EEL = 24342.6225 VDWAALS = 52908.7568 EELEC = -485640.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 380229.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.0983 EKtot = 78108.7023 EPtot = -396106.8006 BOND = 1366.7755 ANGLE = 3687.4400 DIHED = 5406.2611 1-4 NB = 1781.8324 1-4 EEL = 24353.5055 VDWAALS = 52206.1580 EELEC = -484908.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 380230.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.1260 EKtot = 78215.9283 EPtot = -396214.0543 BOND = 1388.3313 ANGLE = 3738.1777 DIHED = 5370.2388 1-4 NB = 1810.1705 1-4 EEL = 24394.6446 VDWAALS = 52347.7108 EELEC = -485263.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 380231.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317997.0349 EKtot = 78096.9058 EPtot = -396093.9407 BOND = 1404.4846 ANGLE = 3766.5179 DIHED = 5392.7455 1-4 NB = 1793.9037 1-4 EEL = 24384.1336 VDWAALS = 52485.3535 EELEC = -485321.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 380232.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317996.4982 EKtot = 78161.5258 EPtot = -396158.0239 BOND = 1453.3963 ANGLE = 3758.1936 DIHED = 5377.3132 1-4 NB = 1761.2503 1-4 EEL = 24332.4726 VDWAALS = 52227.5471 EELEC = -485068.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 380233.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -317999.9504 EKtot = 78515.9023 EPtot = -396515.8526 BOND = 1407.7902 ANGLE = 3752.9052 DIHED = 5390.4332 1-4 NB = 1773.5748 1-4 EEL = 24386.0426 VDWAALS = 52053.3753 EELEC = -485279.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 380234.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -317997.4655 EKtot = 77771.6833 EPtot = -395769.1488 BOND = 1488.2443 ANGLE = 3766.0707 DIHED = 5410.7325 1-4 NB = 1771.3744 1-4 EEL = 24372.2173 VDWAALS = 52045.1493 EELEC = -484622.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 380235.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317998.3601 EKtot = 78074.9499 EPtot = -396073.3100 BOND = 1409.1405 ANGLE = 3751.0432 DIHED = 5434.5038 1-4 NB = 1761.2331 1-4 EEL = 24356.9213 VDWAALS = 52192.1732 EELEC = -484978.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 380236.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.4127 EKtot = 78234.1393 EPtot = -396231.5520 BOND = 1438.3638 ANGLE = 3713.6511 DIHED = 5415.4269 1-4 NB = 1776.4173 1-4 EEL = 24366.6662 VDWAALS = 52521.4056 EELEC = -485463.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 380237.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317998.6128 EKtot = 78319.8914 EPtot = -396318.5042 BOND = 1316.5591 ANGLE = 3737.3725 DIHED = 5407.1417 1-4 NB = 1810.9828 1-4 EEL = 24339.7700 VDWAALS = 52751.1945 EELEC = -485681.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 380238.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317997.4318 EKtot = 78313.2823 EPtot = -396310.7141 BOND = 1387.6885 ANGLE = 3705.8732 DIHED = 5354.6745 1-4 NB = 1804.9649 1-4 EEL = 24388.5529 VDWAALS = 52189.4835 EELEC = -485141.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 380239.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -317996.9792 EKtot = 77984.7643 EPtot = -395981.7435 BOND = 1404.7103 ANGLE = 3736.2372 DIHED = 5385.9869 1-4 NB = 1783.2527 1-4 EEL = 24369.1516 VDWAALS = 52357.7887 EELEC = -485018.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 380240.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317999.9450 EKtot = 78084.8795 EPtot = -396084.8244 BOND = 1385.8281 ANGLE = 3699.1575 DIHED = 5427.7173 1-4 NB = 1783.0212 1-4 EEL = 24424.7697 VDWAALS = 52422.0609 EELEC = -485227.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 380241.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317995.7947 EKtot = 77945.4407 EPtot = -395941.2354 BOND = 1386.9386 ANGLE = 3707.7120 DIHED = 5379.7845 1-4 NB = 1763.4142 1-4 EEL = 24389.1684 VDWAALS = 53097.6090 EELEC = -485665.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 380242.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317998.3977 EKtot = 78264.6899 EPtot = -396263.0876 BOND = 1360.9467 ANGLE = 3715.1945 DIHED = 5438.4462 1-4 NB = 1811.4856 1-4 EEL = 24400.6713 VDWAALS = 52597.4091 EELEC = -485587.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 380243.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317998.0873 EKtot = 78199.8409 EPtot = -396197.9282 BOND = 1398.3826 ANGLE = 3714.8527 DIHED = 5382.7167 1-4 NB = 1772.8285 1-4 EEL = 24319.3119 VDWAALS = 52499.3495 EELEC = -485285.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 380244.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -317999.3942 EKtot = 77974.0654 EPtot = -395973.4596 BOND = 1404.8633 ANGLE = 3682.5413 DIHED = 5361.7265 1-4 NB = 1812.7243 1-4 EEL = 24381.0515 VDWAALS = 52271.8718 EELEC = -484888.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9588E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 380245.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317997.9826 EKtot = 78436.8725 EPtot = -396434.8551 BOND = 1417.2033 ANGLE = 3630.8627 DIHED = 5374.2729 1-4 NB = 1807.6634 1-4 EEL = 24376.6917 VDWAALS = 52151.8611 EELEC = -485193.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 380246.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -317999.1106 EKtot = 77931.0438 EPtot = -395930.1544 BOND = 1386.0872 ANGLE = 3718.6181 DIHED = 5370.2698 1-4 NB = 1764.4633 1-4 EEL = 24409.7557 VDWAALS = 51690.1874 EELEC = -484269.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 380247.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317995.4722 EKtot = 78052.3994 EPtot = -396047.8716 BOND = 1444.6450 ANGLE = 3824.6263 DIHED = 5407.1977 1-4 NB = 1783.8765 1-4 EEL = 24349.5626 VDWAALS = 52544.9675 EELEC = -485402.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 380248.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317997.7148 EKtot = 78267.8079 EPtot = -396265.5227 BOND = 1401.8683 ANGLE = 3715.5130 DIHED = 5403.6685 1-4 NB = 1795.8079 1-4 EEL = 24358.3804 VDWAALS = 52669.0870 EELEC = -485609.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 380249.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317999.0055 EKtot = 78084.8973 EPtot = -396083.9028 BOND = 1346.5327 ANGLE = 3761.1349 DIHED = 5338.5987 1-4 NB = 1805.7413 1-4 EEL = 24326.4789 VDWAALS = 52287.3379 EELEC = -484949.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 380250.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317998.4683 EKtot = 78145.6757 EPtot = -396144.1440 BOND = 1389.4322 ANGLE = 3729.6868 DIHED = 5403.7759 1-4 NB = 1795.2393 1-4 EEL = 24312.0950 VDWAALS = 52730.3521 EELEC = -485504.7253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 380251.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317998.7105 EKtot = 78080.0771 EPtot = -396078.7875 BOND = 1387.6202 ANGLE = 3682.0188 DIHED = 5411.8960 1-4 NB = 1799.2692 1-4 EEL = 24406.8708 VDWAALS = 53181.7151 EELEC = -485948.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 380252.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317999.2167 EKtot = 78242.8935 EPtot = -396242.1101 BOND = 1415.9717 ANGLE = 3720.9560 DIHED = 5384.0558 1-4 NB = 1794.6521 1-4 EEL = 24374.4422 VDWAALS = 52650.6964 EELEC = -485582.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 380253.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317998.9339 EKtot = 78148.2585 EPtot = -396147.1924 BOND = 1418.3017 ANGLE = 3672.3288 DIHED = 5403.8926 1-4 NB = 1827.3130 1-4 EEL = 24343.3233 VDWAALS = 52264.6266 EELEC = -485076.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 380254.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317999.6473 EKtot = 78264.9844 EPtot = -396264.6317 BOND = 1378.3169 ANGLE = 3731.2780 DIHED = 5409.1060 1-4 NB = 1795.2290 1-4 EEL = 24335.3533 VDWAALS = 52118.4890 EELEC = -485032.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 380255.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -317998.1234 EKtot = 77843.1376 EPtot = -395841.2610 BOND = 1400.1499 ANGLE = 3745.8405 DIHED = 5343.6131 1-4 NB = 1794.5390 1-4 EEL = 24326.0008 VDWAALS = 52418.4864 EELEC = -484869.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 380256.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -317996.7987 EKtot = 77951.4568 EPtot = -395948.2555 BOND = 1460.3690 ANGLE = 3746.3781 DIHED = 5460.5262 1-4 NB = 1766.6176 1-4 EEL = 24279.3199 VDWAALS = 52415.4599 EELEC = -485076.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 380257.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.4002 EKtot = 78165.3601 EPtot = -396163.7604 BOND = 1366.6437 ANGLE = 3695.7630 DIHED = 5427.1250 1-4 NB = 1779.0177 1-4 EEL = 24410.5286 VDWAALS = 52443.3782 EELEC = -485286.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 380258.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317998.7576 EKtot = 78140.0091 EPtot = -396138.7667 BOND = 1387.7113 ANGLE = 3752.4775 DIHED = 5415.7538 1-4 NB = 1766.2482 1-4 EEL = 24350.6980 VDWAALS = 52263.4520 EELEC = -485075.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 380259.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317997.4393 EKtot = 78247.9288 EPtot = -396245.3681 BOND = 1464.5155 ANGLE = 3746.5923 DIHED = 5450.9862 1-4 NB = 1830.6442 1-4 EEL = 24356.4970 VDWAALS = 52657.6974 EELEC = -485752.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 380260.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317999.7509 EKtot = 78212.2791 EPtot = -396212.0300 BOND = 1451.0018 ANGLE = 3737.4700 DIHED = 5446.5909 1-4 NB = 1756.0369 1-4 EEL = 24284.4498 VDWAALS = 52831.0713 EELEC = -485718.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 380261.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317998.3477 EKtot = 78118.6330 EPtot = -396116.9807 BOND = 1411.2862 ANGLE = 3776.7231 DIHED = 5393.4655 1-4 NB = 1783.3669 1-4 EEL = 24379.4622 VDWAALS = 52256.8310 EELEC = -485118.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3176E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 380262.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -317999.4316 EKtot = 78464.9827 EPtot = -396464.4143 BOND = 1384.8797 ANGLE = 3769.2422 DIHED = 5379.2349 1-4 NB = 1773.3365 1-4 EEL = 24285.5584 VDWAALS = 51939.5611 EELEC = -484996.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 380263.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317996.3732 EKtot = 78140.1625 EPtot = -396136.5357 BOND = 1418.9151 ANGLE = 3784.6612 DIHED = 5397.4592 1-4 NB = 1795.7678 1-4 EEL = 24322.6047 VDWAALS = 52401.5842 EELEC = -485257.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 380264.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317997.7776 EKtot = 78081.7615 EPtot = -396079.5390 BOND = 1432.4319 ANGLE = 3800.2403 DIHED = 5362.8875 1-4 NB = 1771.8006 1-4 EEL = 24311.5611 VDWAALS = 52482.5890 EELEC = -485241.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 380265.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.9747 EKtot = 78102.7732 EPtot = -396100.7479 BOND = 1427.9065 ANGLE = 3591.4264 DIHED = 5388.5252 1-4 NB = 1807.1659 1-4 EEL = 24348.3409 VDWAALS = 52434.1024 EELEC = -485098.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4036E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 380266.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317995.7477 EKtot = 78197.0763 EPtot = -396192.8240 BOND = 1381.4078 ANGLE = 3732.8410 DIHED = 5420.4924 1-4 NB = 1805.9862 1-4 EEL = 24395.9157 VDWAALS = 52650.1496 EELEC = -485579.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 380267.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317997.8502 EKtot = 77881.6898 EPtot = -395879.5401 BOND = 1372.3851 ANGLE = 3761.0888 DIHED = 5379.4464 1-4 NB = 1790.0172 1-4 EEL = 24441.7361 VDWAALS = 52552.0866 EELEC = -485176.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 380268.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.2741 EKtot = 77957.7722 EPtot = -395956.0463 BOND = 1388.2765 ANGLE = 3705.8110 DIHED = 5406.8285 1-4 NB = 1798.2613 1-4 EEL = 24329.7628 VDWAALS = 52181.8449 EELEC = -484766.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 380269.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317997.6489 EKtot = 77885.3318 EPtot = -395882.9807 BOND = 1406.3251 ANGLE = 3737.1465 DIHED = 5435.9427 1-4 NB = 1785.7650 1-4 EEL = 24374.0431 VDWAALS = 52048.0778 EELEC = -484670.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 380270.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317999.0473 EKtot = 78268.1077 EPtot = -396267.1549 BOND = 1364.5836 ANGLE = 3739.8679 DIHED = 5422.0693 1-4 NB = 1792.9035 1-4 EEL = 24410.4659 VDWAALS = 52483.5684 EELEC = -485480.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 380271.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317997.6488 EKtot = 77978.9962 EPtot = -395976.6451 BOND = 1407.2806 ANGLE = 3769.2145 DIHED = 5360.7606 1-4 NB = 1800.0513 1-4 EEL = 24327.6328 VDWAALS = 52379.9784 EELEC = -485021.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 380272.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317997.5706 EKtot = 77997.9955 EPtot = -395995.5661 BOND = 1441.2030 ANGLE = 3691.1670 DIHED = 5390.9634 1-4 NB = 1798.7871 1-4 EEL = 24356.0785 VDWAALS = 52378.4933 EELEC = -485052.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3577E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 380273.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -317998.6009 EKtot = 77861.4298 EPtot = -395860.0307 BOND = 1400.5685 ANGLE = 3692.7929 DIHED = 5389.8842 1-4 NB = 1767.4082 1-4 EEL = 24325.1099 VDWAALS = 52033.1552 EELEC = -484468.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 380274.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317998.1806 EKtot = 78151.0226 EPtot = -396149.2031 BOND = 1389.4251 ANGLE = 3706.7508 DIHED = 5390.9460 1-4 NB = 1843.0374 1-4 EEL = 24429.7021 VDWAALS = 52422.2736 EELEC = -485331.3382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 380275.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.6057 EKtot = 78171.1182 EPtot = -396169.7239 BOND = 1387.5095 ANGLE = 3758.5668 DIHED = 5417.4566 1-4 NB = 1797.9270 1-4 EEL = 24272.6832 VDWAALS = 52757.7702 EELEC = -485561.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 380276.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.6690 EKtot = 78225.4813 EPtot = -396224.1503 BOND = 1389.7037 ANGLE = 3680.8659 DIHED = 5392.2330 1-4 NB = 1779.8408 1-4 EEL = 24325.3849 VDWAALS = 52604.3220 EELEC = -485396.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 380277.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317998.7081 EKtot = 78240.8846 EPtot = -396239.5927 BOND = 1387.2209 ANGLE = 3760.2181 DIHED = 5413.8131 1-4 NB = 1824.5705 1-4 EEL = 24361.2479 VDWAALS = 53311.7943 EELEC = -486298.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 380278.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.1225 EKtot = 78212.7085 EPtot = -396210.8309 BOND = 1396.5247 ANGLE = 3766.5629 DIHED = 5373.3514 1-4 NB = 1779.3886 1-4 EEL = 24361.1121 VDWAALS = 51924.8070 EELEC = -484812.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 380279.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.3261 EKtot = 78142.8864 EPtot = -396140.2125 BOND = 1381.3043 ANGLE = 3670.0146 DIHED = 5416.1133 1-4 NB = 1817.1448 1-4 EEL = 24320.0044 VDWAALS = 52244.1282 EELEC = -484988.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 380280.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -317998.0179 EKtot = 78659.5553 EPtot = -396657.5732 BOND = 1434.6770 ANGLE = 3729.9174 DIHED = 5445.2117 1-4 NB = 1821.5049 1-4 EEL = 24332.7160 VDWAALS = 53222.6651 EELEC = -486644.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 380281.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.4760 EKtot = 78170.1602 EPtot = -396168.6361 BOND = 1400.7973 ANGLE = 3802.8409 DIHED = 5372.0522 1-4 NB = 1796.8142 1-4 EEL = 24308.0771 VDWAALS = 52415.3311 EELEC = -485264.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 380282.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317998.3681 EKtot = 77993.3368 EPtot = -395991.7049 BOND = 1464.2425 ANGLE = 3700.3644 DIHED = 5389.0183 1-4 NB = 1765.8171 1-4 EEL = 24411.7010 VDWAALS = 52039.0085 EELEC = -484761.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 380283.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317999.5104 EKtot = 78127.4640 EPtot = -396126.9744 BOND = 1444.2361 ANGLE = 3643.3859 DIHED = 5393.5773 1-4 NB = 1778.9036 1-4 EEL = 24337.8818 VDWAALS = 52360.4742 EELEC = -485085.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 380284.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317997.7540 EKtot = 78199.5179 EPtot = -396197.2719 BOND = 1385.9536 ANGLE = 3674.1327 DIHED = 5355.5413 1-4 NB = 1791.5587 1-4 EEL = 24400.2314 VDWAALS = 52236.4695 EELEC = -485041.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 380285.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -317998.7700 EKtot = 78601.3472 EPtot = -396600.1172 BOND = 1385.4146 ANGLE = 3678.1496 DIHED = 5384.7299 1-4 NB = 1807.4966 1-4 EEL = 24346.9156 VDWAALS = 52493.0812 EELEC = -485695.9047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 380286.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.1442 EKtot = 78234.1584 EPtot = -396231.3026 BOND = 1379.2877 ANGLE = 3705.8416 DIHED = 5396.7508 1-4 NB = 1817.1800 1-4 EEL = 24418.2419 VDWAALS = 52427.3036 EELEC = -485375.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9862E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 380287.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317998.3564 EKtot = 78025.9757 EPtot = -396024.3321 BOND = 1356.4064 ANGLE = 3731.2450 DIHED = 5399.5444 1-4 NB = 1778.2065 1-4 EEL = 24337.3452 VDWAALS = 52854.9171 EELEC = -485481.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 380288.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317998.7409 EKtot = 78257.5010 EPtot = -396256.2420 BOND = 1399.1392 ANGLE = 3679.4222 DIHED = 5396.4091 1-4 NB = 1799.0021 1-4 EEL = 24398.3709 VDWAALS = 52816.4880 EELEC = -485745.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 380289.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317998.3600 EKtot = 78385.1006 EPtot = -396383.4606 BOND = 1413.0836 ANGLE = 3686.7730 DIHED = 5380.0687 1-4 NB = 1778.2451 1-4 EEL = 24345.9016 VDWAALS = 52669.4678 EELEC = -485657.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 380290.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317999.2299 EKtot = 78332.1129 EPtot = -396331.3428 BOND = 1374.7684 ANGLE = 3617.0853 DIHED = 5438.9619 1-4 NB = 1784.3717 1-4 EEL = 24310.6822 VDWAALS = 52486.3336 EELEC = -485343.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 380291.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317997.3024 EKtot = 78154.8630 EPtot = -396152.1654 BOND = 1416.6764 ANGLE = 3657.9807 DIHED = 5418.3827 1-4 NB = 1785.1617 1-4 EEL = 24301.6884 VDWAALS = 52507.4377 EELEC = -485239.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 380292.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317999.2066 EKtot = 78284.7999 EPtot = -396284.0065 BOND = 1375.3294 ANGLE = 3653.3457 DIHED = 5384.7682 1-4 NB = 1789.3899 1-4 EEL = 24381.4597 VDWAALS = 52113.9613 EELEC = -484982.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 380293.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317998.0958 EKtot = 78124.2217 EPtot = -396122.3174 BOND = 1400.8472 ANGLE = 3670.2555 DIHED = 5420.5057 1-4 NB = 1809.0786 1-4 EEL = 24411.1992 VDWAALS = 52109.9503 EELEC = -484944.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 380294.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317998.9832 EKtot = 78055.5899 EPtot = -396054.5732 BOND = 1382.4594 ANGLE = 3689.5012 DIHED = 5340.9991 1-4 NB = 1815.4170 1-4 EEL = 24389.0397 VDWAALS = 52565.4344 EELEC = -485237.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 380295.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317997.6726 EKtot = 78228.1153 EPtot = -396225.7880 BOND = 1363.1864 ANGLE = 3686.7733 DIHED = 5378.7688 1-4 NB = 1799.7190 1-4 EEL = 24402.0980 VDWAALS = 52435.3608 EELEC = -485291.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 380296.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317998.7674 EKtot = 78302.7922 EPtot = -396301.5597 BOND = 1416.5253 ANGLE = 3722.0546 DIHED = 5429.1804 1-4 NB = 1800.8953 1-4 EEL = 24391.8508 VDWAALS = 52889.0921 EELEC = -485951.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 380297.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317997.1050 EKtot = 78157.8546 EPtot = -396154.9596 BOND = 1470.6566 ANGLE = 3722.6504 DIHED = 5409.4451 1-4 NB = 1743.9035 1-4 EEL = 24270.0117 VDWAALS = 52205.1844 EELEC = -484976.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 380298.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -317998.6232 EKtot = 78374.1716 EPtot = -396372.7949 BOND = 1377.3551 ANGLE = 3720.2917 DIHED = 5397.7424 1-4 NB = 1790.9588 1-4 EEL = 24429.4208 VDWAALS = 52641.0380 EELEC = -485729.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 380299.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317997.2072 EKtot = 78321.0018 EPtot = -396318.2090 BOND = 1365.5905 ANGLE = 3733.7185 DIHED = 5406.4143 1-4 NB = 1788.3115 1-4 EEL = 24360.2862 VDWAALS = 52125.5761 EELEC = -485098.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 380300.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -317997.9871 EKtot = 78497.5838 EPtot = -396495.5709 BOND = 1367.8268 ANGLE = 3708.6416 DIHED = 5401.5333 1-4 NB = 1766.3849 1-4 EEL = 24376.4883 VDWAALS = 52694.3984 EELEC = -485810.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 380301.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317997.9966 EKtot = 78408.2313 EPtot = -396406.2279 BOND = 1363.7685 ANGLE = 3673.3774 DIHED = 5395.2268 1-4 NB = 1786.3210 1-4 EEL = 24382.0680 VDWAALS = 52674.4542 EELEC = -485681.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 380302.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -317996.7673 EKtot = 77648.0040 EPtot = -395644.7713 BOND = 1407.6322 ANGLE = 3633.9929 DIHED = 5402.8459 1-4 NB = 1799.7198 1-4 EEL = 24391.8503 VDWAALS = 52368.9645 EELEC = -484649.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 380303.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317995.7158 EKtot = 77944.1851 EPtot = -395939.9009 BOND = 1389.7216 ANGLE = 3710.1152 DIHED = 5433.0179 1-4 NB = 1806.7428 1-4 EEL = 24298.6606 VDWAALS = 52484.0622 EELEC = -485062.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 380304.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317996.7021 EKtot = 77960.0459 EPtot = -395956.7480 BOND = 1402.0981 ANGLE = 3744.8364 DIHED = 5382.7892 1-4 NB = 1765.9951 1-4 EEL = 24376.0365 VDWAALS = 53069.5896 EELEC = -485698.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 380305.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317999.4972 EKtot = 78345.3713 EPtot = -396344.8685 BOND = 1398.9489 ANGLE = 3658.7149 DIHED = 5418.6629 1-4 NB = 1763.6253 1-4 EEL = 24370.4547 VDWAALS = 52165.6792 EELEC = -485120.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 380306.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317999.7518 EKtot = 78438.0162 EPtot = -396437.7680 BOND = 1395.2252 ANGLE = 3675.4921 DIHED = 5341.4368 1-4 NB = 1784.1801 1-4 EEL = 24405.8338 VDWAALS = 52767.1056 EELEC = -485807.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 380307.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317999.7485 EKtot = 78121.7266 EPtot = -396121.4751 BOND = 1384.5071 ANGLE = 3753.7852 DIHED = 5396.9848 1-4 NB = 1782.7405 1-4 EEL = 24380.9357 VDWAALS = 52705.1582 EELEC = -485525.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 380308.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317996.9604 EKtot = 77959.6377 EPtot = -395956.5982 BOND = 1443.7210 ANGLE = 3788.5849 DIHED = 5363.1176 1-4 NB = 1760.0647 1-4 EEL = 24308.2102 VDWAALS = 52247.2081 EELEC = -484867.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 380309.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317998.6775 EKtot = 78201.1508 EPtot = -396199.8283 BOND = 1433.7030 ANGLE = 3732.1184 DIHED = 5382.6167 1-4 NB = 1779.2181 1-4 EEL = 24382.8200 VDWAALS = 52497.0953 EELEC = -485407.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 380310.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317998.1487 EKtot = 78012.0091 EPtot = -396010.1578 BOND = 1414.8408 ANGLE = 3737.7622 DIHED = 5434.3018 1-4 NB = 1790.8214 1-4 EEL = 24396.1616 VDWAALS = 51913.7199 EELEC = -484697.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 380311.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317999.0297 EKtot = 78090.0536 EPtot = -396089.0832 BOND = 1405.4084 ANGLE = 3706.5603 DIHED = 5382.5219 1-4 NB = 1758.8374 1-4 EEL = 24410.2462 VDWAALS = 52664.0443 EELEC = -485416.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 380312.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317999.1883 EKtot = 78321.2881 EPtot = -396320.4765 BOND = 1396.4887 ANGLE = 3678.3911 DIHED = 5410.9694 1-4 NB = 1797.2384 1-4 EEL = 24403.5363 VDWAALS = 52510.4039 EELEC = -485517.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 380313.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317998.4388 EKtot = 78291.9885 EPtot = -396290.4274 BOND = 1400.2013 ANGLE = 3781.3167 DIHED = 5400.9464 1-4 NB = 1778.8029 1-4 EEL = 24437.7008 VDWAALS = 52590.3705 EELEC = -485679.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 380314.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317998.1494 EKtot = 78117.2969 EPtot = -396115.4463 BOND = 1396.9170 ANGLE = 3594.0025 DIHED = 5376.8366 1-4 NB = 1794.9603 1-4 EEL = 24421.2977 VDWAALS = 52703.9909 EELEC = -485403.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 380315.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.4843 EKtot = 78234.9329 EPtot = -396232.4172 BOND = 1418.5810 ANGLE = 3666.1987 DIHED = 5345.1508 1-4 NB = 1792.9165 1-4 EEL = 24330.7593 VDWAALS = 52048.4708 EELEC = -484834.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 380316.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -317998.8710 EKtot = 78392.7444 EPtot = -396391.6154 BOND = 1448.4060 ANGLE = 3712.3817 DIHED = 5405.4087 1-4 NB = 1798.6906 1-4 EEL = 24353.1073 VDWAALS = 52018.5849 EELEC = -485128.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 380317.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317998.6117 EKtot = 78350.8253 EPtot = -396349.4371 BOND = 1461.7659 ANGLE = 3594.0844 DIHED = 5389.2965 1-4 NB = 1804.5560 1-4 EEL = 24415.8126 VDWAALS = 52894.7332 EELEC = -485909.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 380318.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317998.3648 EKtot = 78175.3854 EPtot = -396173.7502 BOND = 1423.3616 ANGLE = 3664.2966 DIHED = 5426.1387 1-4 NB = 1800.2924 1-4 EEL = 24368.2226 VDWAALS = 51649.1803 EELEC = -484505.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 380319.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.7078 EKtot = 78250.3713 EPtot = -396248.0792 BOND = 1379.3970 ANGLE = 3681.3723 DIHED = 5440.7498 1-4 NB = 1796.3969 1-4 EEL = 24348.4515 VDWAALS = 52810.6095 EELEC = -485705.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5912E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 380320.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317997.4070 EKtot = 78252.1334 EPtot = -396249.5404 BOND = 1380.1980 ANGLE = 3790.9955 DIHED = 5384.6892 1-4 NB = 1806.3932 1-4 EEL = 24352.2374 VDWAALS = 51765.5426 EELEC = -484729.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 380321.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317998.8464 EKtot = 78256.2942 EPtot = -396255.1406 BOND = 1373.6246 ANGLE = 3762.6869 DIHED = 5389.5188 1-4 NB = 1761.1852 1-4 EEL = 24387.5543 VDWAALS = 52328.3826 EELEC = -485258.0930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 380322.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317999.0238 EKtot = 78150.2748 EPtot = -396149.2986 BOND = 1428.9871 ANGLE = 3794.4649 DIHED = 5406.5601 1-4 NB = 1793.5365 1-4 EEL = 24355.9242 VDWAALS = 52438.8735 EELEC = -485367.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 380323.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -317997.6920 EKtot = 78461.9754 EPtot = -396459.6674 BOND = 1393.5558 ANGLE = 3800.8142 DIHED = 5415.1021 1-4 NB = 1795.9118 1-4 EEL = 24323.5833 VDWAALS = 52594.2985 EELEC = -485782.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 380324.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317999.6804 EKtot = 78029.8827 EPtot = -396029.5631 BOND = 1385.7946 ANGLE = 3755.0859 DIHED = 5349.6463 1-4 NB = 1783.1240 1-4 EEL = 24365.8875 VDWAALS = 52111.0132 EELEC = -484780.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 380325.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317997.2775 EKtot = 78169.5382 EPtot = -396166.8157 BOND = 1431.8425 ANGLE = 3766.8620 DIHED = 5435.3589 1-4 NB = 1772.8228 1-4 EEL = 24381.5821 VDWAALS = 52885.8731 EELEC = -485841.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 380326.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317998.0756 EKtot = 78183.9899 EPtot = -396182.0655 BOND = 1423.5849 ANGLE = 3668.7486 DIHED = 5350.6805 1-4 NB = 1770.3069 1-4 EEL = 24394.7844 VDWAALS = 52439.3191 EELEC = -485229.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 380327.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317998.3640 EKtot = 78315.1816 EPtot = -396313.5456 BOND = 1357.9485 ANGLE = 3785.6213 DIHED = 5389.0217 1-4 NB = 1782.3471 1-4 EEL = 24367.6776 VDWAALS = 52584.1926 EELEC = -485580.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 380328.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317999.5088 EKtot = 78124.9572 EPtot = -396124.4661 BOND = 1374.8823 ANGLE = 3715.7259 DIHED = 5398.4240 1-4 NB = 1784.4532 1-4 EEL = 24400.4975 VDWAALS = 52456.1495 EELEC = -485254.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 380329.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317998.1413 EKtot = 78151.4073 EPtot = -396149.5487 BOND = 1416.8640 ANGLE = 3700.6153 DIHED = 5423.0720 1-4 NB = 1791.9149 1-4 EEL = 24344.3297 VDWAALS = 51880.1056 EELEC = -484706.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 380330.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317996.2661 EKtot = 77907.3407 EPtot = -395903.6068 BOND = 1441.9004 ANGLE = 3676.2961 DIHED = 5398.3424 1-4 NB = 1765.3273 1-4 EEL = 24359.2129 VDWAALS = 51966.5377 EELEC = -484511.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 380331.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317997.6573 EKtot = 78266.2946 EPtot = -396263.9518 BOND = 1396.6960 ANGLE = 3669.5130 DIHED = 5403.7905 1-4 NB = 1798.7436 1-4 EEL = 24377.6005 VDWAALS = 52143.2442 EELEC = -485053.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 380332.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317998.3284 EKtot = 78070.0757 EPtot = -396068.4041 BOND = 1357.3663 ANGLE = 3707.8054 DIHED = 5386.1563 1-4 NB = 1822.2703 1-4 EEL = 24386.1753 VDWAALS = 52596.0232 EELEC = -485324.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6316E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 380333.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317997.8778 EKtot = 78110.5175 EPtot = -396108.3954 BOND = 1420.2813 ANGLE = 3758.7760 DIHED = 5430.3300 1-4 NB = 1786.7377 1-4 EEL = 24415.5764 VDWAALS = 52877.4233 EELEC = -485797.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 380334.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317996.7732 EKtot = 77966.9592 EPtot = -395963.7324 BOND = 1442.7106 ANGLE = 3699.8685 DIHED = 5387.0049 1-4 NB = 1775.0434 1-4 EEL = 24330.9090 VDWAALS = 52609.3682 EELEC = -485208.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 380335.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317999.2297 EKtot = 78292.3131 EPtot = -396291.5428 BOND = 1457.1038 ANGLE = 3662.1396 DIHED = 5365.4745 1-4 NB = 1799.0619 1-4 EEL = 24349.1137 VDWAALS = 52712.8712 EELEC = -485637.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 380336.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317997.2871 EKtot = 78156.6593 EPtot = -396153.9464 BOND = 1417.6447 ANGLE = 3709.6170 DIHED = 5434.8995 1-4 NB = 1807.2302 1-4 EEL = 24326.3388 VDWAALS = 52494.7052 EELEC = -485344.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 380337.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -317998.7036 EKtot = 78537.4389 EPtot = -396536.1425 BOND = 1447.1997 ANGLE = 3738.4802 DIHED = 5374.7661 1-4 NB = 1783.1474 1-4 EEL = 24332.1665 VDWAALS = 52053.5023 EELEC = -485265.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 380338.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317996.5993 EKtot = 78351.4810 EPtot = -396348.0803 BOND = 1411.4483 ANGLE = 3779.5923 DIHED = 5382.7627 1-4 NB = 1805.2145 1-4 EEL = 24403.0307 VDWAALS = 52337.4864 EELEC = -485467.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 380339.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317997.0393 EKtot = 78303.2565 EPtot = -396300.2958 BOND = 1366.4866 ANGLE = 3764.6392 DIHED = 5385.2406 1-4 NB = 1813.4556 1-4 EEL = 24363.9226 VDWAALS = 52127.0042 EELEC = -485121.0447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 380340.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.1867 EKtot = 78176.4774 EPtot = -396174.6641 BOND = 1430.3015 ANGLE = 3755.9384 DIHED = 5381.5027 1-4 NB = 1790.1139 1-4 EEL = 24356.6598 VDWAALS = 52633.2046 EELEC = -485522.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 380341.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317997.3382 EKtot = 78265.4555 EPtot = -396262.7937 BOND = 1387.4800 ANGLE = 3754.9798 DIHED = 5410.7036 1-4 NB = 1809.8140 1-4 EEL = 24398.3970 VDWAALS = 52351.3243 EELEC = -485375.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 380342.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.3685 EKtot = 78146.1160 EPtot = -396143.4845 BOND = 1433.5295 ANGLE = 3767.0426 DIHED = 5369.1665 1-4 NB = 1779.5249 1-4 EEL = 24377.5637 VDWAALS = 53434.0150 EELEC = -486304.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 380343.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -317998.1360 EKtot = 78596.1551 EPtot = -396594.2911 BOND = 1428.3834 ANGLE = 3728.7429 DIHED = 5378.0246 1-4 NB = 1776.8721 1-4 EEL = 24297.8330 VDWAALS = 52541.7801 EELEC = -485745.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 380344.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317999.3337 EKtot = 78047.3899 EPtot = -396046.7236 BOND = 1449.2969 ANGLE = 3689.3260 DIHED = 5420.8123 1-4 NB = 1782.0215 1-4 EEL = 24306.4340 VDWAALS = 52543.1785 EELEC = -485237.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 380345.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317999.4372 EKtot = 78193.5273 EPtot = -396192.9645 BOND = 1396.7966 ANGLE = 3757.1094 DIHED = 5390.6344 1-4 NB = 1816.8193 1-4 EEL = 24279.6533 VDWAALS = 52463.8811 EELEC = -485297.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 380346.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317998.0960 EKtot = 78335.0910 EPtot = -396333.1870 BOND = 1423.6737 ANGLE = 3702.9408 DIHED = 5387.9280 1-4 NB = 1791.2100 1-4 EEL = 24418.8647 VDWAALS = 53140.2069 EELEC = -486198.0111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 380347.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -317997.0149 EKtot = 77931.9148 EPtot = -395928.9296 BOND = 1419.1696 ANGLE = 3734.6464 DIHED = 5403.9374 1-4 NB = 1825.3830 1-4 EEL = 24428.1039 VDWAALS = 52355.9138 EELEC = -485096.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 380348.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317997.6760 EKtot = 78173.7324 EPtot = -396171.4084 BOND = 1424.4190 ANGLE = 3727.7084 DIHED = 5435.1755 1-4 NB = 1774.5250 1-4 EEL = 24311.9683 VDWAALS = 52294.3089 EELEC = -485139.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 380349.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317996.6593 EKtot = 78007.4346 EPtot = -396004.0939 BOND = 1396.9557 ANGLE = 3691.7804 DIHED = 5373.0379 1-4 NB = 1807.8670 1-4 EEL = 24385.5371 VDWAALS = 52427.2412 EELEC = -485086.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 380350.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317998.2836 EKtot = 78229.3039 EPtot = -396227.5875 BOND = 1409.4609 ANGLE = 3708.1936 DIHED = 5461.8531 1-4 NB = 1792.1652 1-4 EEL = 24370.7495 VDWAALS = 52336.1647 EELEC = -485306.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 380351.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317997.6798 EKtot = 78273.1070 EPtot = -396270.7868 BOND = 1451.9688 ANGLE = 3717.7039 DIHED = 5357.0463 1-4 NB = 1793.4447 1-4 EEL = 24331.8551 VDWAALS = 52107.4862 EELEC = -485030.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 380352.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317996.5238 EKtot = 78336.6981 EPtot = -396333.2219 BOND = 1391.8663 ANGLE = 3776.9329 DIHED = 5414.7834 1-4 NB = 1791.3790 1-4 EEL = 24385.4793 VDWAALS = 52320.5578 EELEC = -485414.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 380353.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.8879 EKtot = 78046.6476 EPtot = -396044.5355 BOND = 1370.9611 ANGLE = 3709.4552 DIHED = 5383.8084 1-4 NB = 1814.2205 1-4 EEL = 24328.7548 VDWAALS = 52539.1599 EELEC = -485190.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 380354.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317997.5588 EKtot = 78018.8675 EPtot = -396016.4264 BOND = 1442.4397 ANGLE = 3747.7778 DIHED = 5381.3120 1-4 NB = 1781.4900 1-4 EEL = 24378.9463 VDWAALS = 52181.5180 EELEC = -484929.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 380355.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317996.2256 EKtot = 78103.2496 EPtot = -396099.4751 BOND = 1373.9070 ANGLE = 3785.0779 DIHED = 5391.6374 1-4 NB = 1800.4259 1-4 EEL = 24281.8096 VDWAALS = 52127.1950 EELEC = -484859.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 380356.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317997.4906 EKtot = 78177.4049 EPtot = -396174.8955 BOND = 1419.9878 ANGLE = 3751.2310 DIHED = 5373.1710 1-4 NB = 1765.2027 1-4 EEL = 24286.2923 VDWAALS = 52346.0129 EELEC = -485116.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 380357.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.9761 EKtot = 78242.3387 EPtot = -396240.3148 BOND = 1461.9049 ANGLE = 3703.5170 DIHED = 5402.3850 1-4 NB = 1751.1199 1-4 EEL = 24285.6662 VDWAALS = 52534.4443 EELEC = -485379.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 380358.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -317997.7543 EKtot = 78455.5348 EPtot = -396453.2892 BOND = 1389.1369 ANGLE = 3746.0182 DIHED = 5379.0373 1-4 NB = 1792.3959 1-4 EEL = 24336.8549 VDWAALS = 52991.9946 EELEC = -486088.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 380359.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317997.7637 EKtot = 78395.2144 EPtot = -396392.9781 BOND = 1447.3570 ANGLE = 3736.0246 DIHED = 5366.2909 1-4 NB = 1781.7666 1-4 EEL = 24327.1676 VDWAALS = 52319.6051 EELEC = -485371.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 380360.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317997.6622 EKtot = 78288.0854 EPtot = -396285.7476 BOND = 1382.0882 ANGLE = 3701.1699 DIHED = 5390.1430 1-4 NB = 1790.8381 1-4 EEL = 24353.1906 VDWAALS = 52247.6751 EELEC = -485150.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 380361.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317998.1202 EKtot = 78356.4383 EPtot = -396354.5584 BOND = 1418.8993 ANGLE = 3762.8045 DIHED = 5397.7770 1-4 NB = 1769.9553 1-4 EEL = 24239.7507 VDWAALS = 52805.0397 EELEC = -485748.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 380362.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317998.7283 EKtot = 78158.7335 EPtot = -396157.4617 BOND = 1355.6727 ANGLE = 3766.7856 DIHED = 5421.2932 1-4 NB = 1793.1158 1-4 EEL = 24303.0468 VDWAALS = 52845.4068 EELEC = -485642.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 380363.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317998.1329 EKtot = 78457.4739 EPtot = -396455.6068 BOND = 1482.6126 ANGLE = 3675.2787 DIHED = 5407.5637 1-4 NB = 1799.3556 1-4 EEL = 24399.6556 VDWAALS = 53285.1689 EELEC = -486505.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 380364.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.3369 EKtot = 78101.4857 EPtot = -396099.8226 BOND = 1422.5711 ANGLE = 3745.3279 DIHED = 5391.7176 1-4 NB = 1771.7556 1-4 EEL = 24343.5623 VDWAALS = 52368.3055 EELEC = -485143.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 380365.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317999.6248 EKtot = 78266.0130 EPtot = -396265.6378 BOND = 1379.4250 ANGLE = 3729.7592 DIHED = 5372.7563 1-4 NB = 1816.1076 1-4 EEL = 24369.4731 VDWAALS = 52712.3880 EELEC = -485645.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 380366.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.9984 EKtot = 78146.2993 EPtot = -396143.2977 BOND = 1420.9807 ANGLE = 3707.6719 DIHED = 5385.4563 1-4 NB = 1797.9181 1-4 EEL = 24458.3041 VDWAALS = 52425.4413 EELEC = -485339.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 380367.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.0389 EKtot = 78137.6239 EPtot = -396135.6628 BOND = 1379.6015 ANGLE = 3771.6440 DIHED = 5405.7465 1-4 NB = 1778.7767 1-4 EEL = 24318.6017 VDWAALS = 52492.6424 EELEC = -485282.6755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 380368.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317997.8486 EKtot = 78083.0545 EPtot = -396080.9030 BOND = 1393.4660 ANGLE = 3694.4174 DIHED = 5413.8954 1-4 NB = 1767.0728 1-4 EEL = 24344.2146 VDWAALS = 51860.6627 EELEC = -484554.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 380369.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -317997.9451 EKtot = 77951.1531 EPtot = -395949.0982 BOND = 1423.3971 ANGLE = 3713.9847 DIHED = 5399.4698 1-4 NB = 1764.0712 1-4 EEL = 24325.4329 VDWAALS = 52535.5065 EELEC = -485110.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 380370.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.3011 EKtot = 78109.4032 EPtot = -396107.7043 BOND = 1427.6106 ANGLE = 3761.6807 DIHED = 5361.0664 1-4 NB = 1805.4786 1-4 EEL = 24388.1358 VDWAALS = 52472.8101 EELEC = -485324.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 380371.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.1959 EKtot = 78216.7015 EPtot = -396213.8974 BOND = 1389.6572 ANGLE = 3667.3237 DIHED = 5348.8299 1-4 NB = 1775.2944 1-4 EEL = 24352.4742 VDWAALS = 52324.2883 EELEC = -485071.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 380372.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317996.6423 EKtot = 78033.4942 EPtot = -396030.1365 BOND = 1381.5840 ANGLE = 3819.2916 DIHED = 5408.8395 1-4 NB = 1769.0020 1-4 EEL = 24326.5181 VDWAALS = 52416.4292 EELEC = -485151.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 380373.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.4056 EKtot = 78215.4261 EPtot = -396212.8317 BOND = 1419.0871 ANGLE = 3724.8211 DIHED = 5366.6841 1-4 NB = 1786.5330 1-4 EEL = 24392.6823 VDWAALS = 52949.4830 EELEC = -485852.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 380374.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317997.7242 EKtot = 78438.3862 EPtot = -396436.1104 BOND = 1393.7338 ANGLE = 3656.0675 DIHED = 5385.9684 1-4 NB = 1774.0020 1-4 EEL = 24309.1565 VDWAALS = 52824.0834 EELEC = -485779.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 380375.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317996.9709 EKtot = 78064.3077 EPtot = -396061.2787 BOND = 1401.8430 ANGLE = 3668.1960 DIHED = 5376.1914 1-4 NB = 1773.8785 1-4 EEL = 24346.9620 VDWAALS = 52350.7728 EELEC = -484979.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 380376.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317995.8921 EKtot = 78256.8057 EPtot = -396252.6978 BOND = 1359.2729 ANGLE = 3652.2258 DIHED = 5393.1157 1-4 NB = 1777.1311 1-4 EEL = 24346.8472 VDWAALS = 52679.1767 EELEC = -485460.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 380377.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317996.5302 EKtot = 78034.1309 EPtot = -396030.6611 BOND = 1410.1186 ANGLE = 3683.2108 DIHED = 5380.9805 1-4 NB = 1785.3459 1-4 EEL = 24287.1844 VDWAALS = 52214.8364 EELEC = -484792.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 380378.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317998.4370 EKtot = 78140.4457 EPtot = -396138.8828 BOND = 1390.2773 ANGLE = 3640.3835 DIHED = 5357.8341 1-4 NB = 1808.6863 1-4 EEL = 24365.2024 VDWAALS = 52681.1384 EELEC = -485382.4048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 380379.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317997.3801 EKtot = 78113.2779 EPtot = -396110.6580 BOND = 1404.5146 ANGLE = 3635.4629 DIHED = 5354.7123 1-4 NB = 1803.6304 1-4 EEL = 24348.7258 VDWAALS = 52513.4150 EELEC = -485171.1191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 380380.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317998.0537 EKtot = 78084.3484 EPtot = -396082.4020 BOND = 1387.5621 ANGLE = 3593.5369 DIHED = 5394.2692 1-4 NB = 1800.9840 1-4 EEL = 24386.4091 VDWAALS = 52463.0136 EELEC = -485108.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 380381.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317995.6701 EKtot = 77916.9226 EPtot = -395912.5927 BOND = 1348.7088 ANGLE = 3708.1543 DIHED = 5350.0613 1-4 NB = 1814.0219 1-4 EEL = 24414.5477 VDWAALS = 53037.7111 EELEC = -485585.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 380382.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317998.2371 EKtot = 78305.7066 EPtot = -396303.9437 BOND = 1405.3130 ANGLE = 3528.7147 DIHED = 5386.8187 1-4 NB = 1793.4093 1-4 EEL = 24387.2264 VDWAALS = 52476.6969 EELEC = -485282.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 380383.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.1074 EKtot = 78080.8614 EPtot = -396078.9688 BOND = 1465.9657 ANGLE = 3552.1387 DIHED = 5404.1491 1-4 NB = 1795.8373 1-4 EEL = 24349.9122 VDWAALS = 52421.9994 EELEC = -485068.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 380384.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -317999.1339 EKtot = 78483.1824 EPtot = -396482.3163 BOND = 1315.2767 ANGLE = 3648.6532 DIHED = 5410.4457 1-4 NB = 1780.3633 1-4 EEL = 24401.1648 VDWAALS = 52788.5973 EELEC = -485826.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 380385.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317997.2039 EKtot = 78131.2118 EPtot = -396128.4157 BOND = 1417.2059 ANGLE = 3610.2771 DIHED = 5374.6214 1-4 NB = 1809.0719 1-4 EEL = 24434.8601 VDWAALS = 52428.4422 EELEC = -485202.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 380386.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317996.7327 EKtot = 78087.0996 EPtot = -396083.8323 BOND = 1439.4014 ANGLE = 3671.5180 DIHED = 5376.7059 1-4 NB = 1783.0042 1-4 EEL = 24347.0306 VDWAALS = 52084.5642 EELEC = -484786.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 380387.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -317998.0896 EKtot = 78420.7395 EPtot = -396418.8292 BOND = 1354.3695 ANGLE = 3608.8028 DIHED = 5340.5370 1-4 NB = 1794.4941 1-4 EEL = 24358.4927 VDWAALS = 51904.4572 EELEC = -484779.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 380388.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317999.1264 EKtot = 78046.1760 EPtot = -396045.3024 BOND = 1412.2205 ANGLE = 3586.5292 DIHED = 5407.3733 1-4 NB = 1785.5470 1-4 EEL = 24360.1362 VDWAALS = 52357.3877 EELEC = -484954.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 380389.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317999.0842 EKtot = 78062.6547 EPtot = -396061.7389 BOND = 1354.9356 ANGLE = 3621.2120 DIHED = 5374.6008 1-4 NB = 1816.3360 1-4 EEL = 24427.8066 VDWAALS = 52353.0885 EELEC = -485009.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 380390.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317998.4169 EKtot = 78438.6361 EPtot = -396437.0530 BOND = 1365.3450 ANGLE = 3630.8235 DIHED = 5361.4624 1-4 NB = 1777.6276 1-4 EEL = 24353.0248 VDWAALS = 52139.3531 EELEC = -485064.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 380391.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317999.2435 EKtot = 78239.8735 EPtot = -396239.1170 BOND = 1424.5233 ANGLE = 3761.8386 DIHED = 5388.4085 1-4 NB = 1745.3823 1-4 EEL = 24304.6647 VDWAALS = 52369.5132 EELEC = -485233.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 380392.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317999.0801 EKtot = 78168.0945 EPtot = -396167.1746 BOND = 1403.8463 ANGLE = 3637.9169 DIHED = 5394.5156 1-4 NB = 1814.4173 1-4 EEL = 24448.6105 VDWAALS = 52069.8673 EELEC = -484936.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 380393.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317996.9931 EKtot = 78267.2966 EPtot = -396264.2897 BOND = 1403.8109 ANGLE = 3633.8334 DIHED = 5379.1307 1-4 NB = 1791.4988 1-4 EEL = 24361.8784 VDWAALS = 52785.2349 EELEC = -485619.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 380394.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317998.3506 EKtot = 77962.1945 EPtot = -395960.5451 BOND = 1345.1566 ANGLE = 3666.1624 DIHED = 5394.9307 1-4 NB = 1805.0424 1-4 EEL = 24423.6070 VDWAALS = 52254.3672 EELEC = -484849.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 380395.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317998.8146 EKtot = 78227.8810 EPtot = -396226.6956 BOND = 1390.6039 ANGLE = 3624.1123 DIHED = 5386.6674 1-4 NB = 1776.7051 1-4 EEL = 24346.5410 VDWAALS = 52526.1168 EELEC = -485277.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 380396.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317996.6658 EKtot = 78226.2491 EPtot = -396222.9149 BOND = 1388.8440 ANGLE = 3749.1220 DIHED = 5359.0887 1-4 NB = 1785.3561 1-4 EEL = 24354.8490 VDWAALS = 52268.1134 EELEC = -485128.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 380397.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317998.0034 EKtot = 78065.0288 EPtot = -396063.0322 BOND = 1434.1459 ANGLE = 3719.1644 DIHED = 5408.8639 1-4 NB = 1769.9356 1-4 EEL = 24295.7561 VDWAALS = 52421.6163 EELEC = -485112.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 380398.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -317996.5723 EKtot = 77720.9836 EPtot = -395717.5559 BOND = 1364.0820 ANGLE = 3724.5711 DIHED = 5389.8610 1-4 NB = 1783.1439 1-4 EEL = 24389.3591 VDWAALS = 52354.4251 EELEC = -484722.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 380399.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317998.7205 EKtot = 78144.2246 EPtot = -396142.9450 BOND = 1401.5979 ANGLE = 3683.8913 DIHED = 5390.3859 1-4 NB = 1802.7474 1-4 EEL = 24370.9716 VDWAALS = 52553.0674 EELEC = -485345.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 380400.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317998.7523 EKtot = 77916.7225 EPtot = -395915.4748 BOND = 1386.6515 ANGLE = 3684.4088 DIHED = 5386.3915 1-4 NB = 1818.5686 1-4 EEL = 24405.4382 VDWAALS = 52767.9828 EELEC = -485364.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 380401.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317997.5513 EKtot = 78164.9563 EPtot = -396162.5076 BOND = 1401.9590 ANGLE = 3704.6654 DIHED = 5417.0217 1-4 NB = 1791.4945 1-4 EEL = 24448.2863 VDWAALS = 52866.5260 EELEC = -485792.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 380402.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.2519 EKtot = 78109.3376 EPtot = -396107.5895 BOND = 1362.7785 ANGLE = 3712.1240 DIHED = 5373.9772 1-4 NB = 1774.4131 1-4 EEL = 24349.6528 VDWAALS = 52395.2660 EELEC = -485075.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 380403.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317997.3784 EKtot = 78022.5196 EPtot = -396019.8980 BOND = 1386.0809 ANGLE = 3649.7751 DIHED = 5425.5168 1-4 NB = 1789.7254 1-4 EEL = 24332.6013 VDWAALS = 52137.0914 EELEC = -484740.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 380404.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.2041 EKtot = 78100.9913 EPtot = -396099.1954 BOND = 1369.7475 ANGLE = 3675.0373 DIHED = 5383.1860 1-4 NB = 1811.5492 1-4 EEL = 24399.3001 VDWAALS = 52044.7808 EELEC = -484782.7963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 380405.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317998.1777 EKtot = 77886.3678 EPtot = -395884.5456 BOND = 1401.1681 ANGLE = 3664.1727 DIHED = 5385.6767 1-4 NB = 1806.3360 1-4 EEL = 24339.5651 VDWAALS = 52564.7010 EELEC = -485046.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 380406.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -317998.6793 EKtot = 78374.6570 EPtot = -396373.3363 BOND = 1362.1006 ANGLE = 3614.5704 DIHED = 5356.0680 1-4 NB = 1828.5094 1-4 EEL = 24385.4258 VDWAALS = 51795.5364 EELEC = -484715.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 380407.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317999.0255 EKtot = 78043.1779 EPtot = -396042.2035 BOND = 1422.5088 ANGLE = 3653.0716 DIHED = 5365.4538 1-4 NB = 1774.5714 1-4 EEL = 24395.7583 VDWAALS = 52031.8172 EELEC = -484685.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 380408.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317998.8740 EKtot = 78309.3791 EPtot = -396308.2531 BOND = 1397.0493 ANGLE = 3694.8597 DIHED = 5417.4251 1-4 NB = 1765.9287 1-4 EEL = 24309.7402 VDWAALS = 52663.1406 EELEC = -485556.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 380409.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317998.1787 EKtot = 78063.5462 EPtot = -396061.7248 BOND = 1418.3052 ANGLE = 3756.4814 DIHED = 5356.7117 1-4 NB = 1791.2872 1-4 EEL = 24365.6929 VDWAALS = 52620.6411 EELEC = -485370.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 380410.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.2305 EKtot = 78085.5720 EPtot = -396083.8026 BOND = 1383.0002 ANGLE = 3737.8200 DIHED = 5390.3700 1-4 NB = 1806.8158 1-4 EEL = 24421.2862 VDWAALS = 52647.7275 EELEC = -485470.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 380411.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.1393 EKtot = 78236.4001 EPtot = -396234.5394 BOND = 1353.4583 ANGLE = 3783.1572 DIHED = 5392.0181 1-4 NB = 1787.7669 1-4 EEL = 24365.0284 VDWAALS = 52287.8138 EELEC = -485203.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 380412.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317997.8788 EKtot = 78355.2110 EPtot = -396353.0898 BOND = 1429.8915 ANGLE = 3651.1886 DIHED = 5383.8718 1-4 NB = 1829.2736 1-4 EEL = 24413.8912 VDWAALS = 52325.1372 EELEC = -485386.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 380413.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317997.4984 EKtot = 78226.7904 EPtot = -396224.2888 BOND = 1413.5581 ANGLE = 3651.7770 DIHED = 5388.9471 1-4 NB = 1817.9295 1-4 EEL = 24427.3660 VDWAALS = 53143.1744 EELEC = -486067.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 380414.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317999.2162 EKtot = 78307.2653 EPtot = -396306.4815 BOND = 1386.0476 ANGLE = 3677.9752 DIHED = 5372.9972 1-4 NB = 1808.6296 1-4 EEL = 24379.9641 VDWAALS = 52547.5011 EELEC = -485479.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 380415.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318000.2304 EKtot = 78236.8745 EPtot = -396237.1050 BOND = 1412.6699 ANGLE = 3737.8374 DIHED = 5421.2764 1-4 NB = 1793.3753 1-4 EEL = 24390.5940 VDWAALS = 52503.6370 EELEC = -485496.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 380416.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -317997.2068 EKtot = 77896.2520 EPtot = -395893.4588 BOND = 1401.9171 ANGLE = 3779.5118 DIHED = 5384.3806 1-4 NB = 1812.9875 1-4 EEL = 24410.7363 VDWAALS = 52361.2147 EELEC = -485044.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 380417.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317997.3869 EKtot = 78125.2848 EPtot = -396122.6717 BOND = 1430.3267 ANGLE = 3740.2140 DIHED = 5362.2565 1-4 NB = 1755.6036 1-4 EEL = 24325.7194 VDWAALS = 52623.4358 EELEC = -485360.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 380418.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.4140 EKtot = 78329.2295 EPtot = -396326.6436 BOND = 1445.7732 ANGLE = 3753.7931 DIHED = 5384.7813 1-4 NB = 1781.2257 1-4 EEL = 24285.4538 VDWAALS = 52684.1209 EELEC = -485661.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9455E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 380419.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317995.6574 EKtot = 78169.2631 EPtot = -396164.9205 BOND = 1411.2118 ANGLE = 3752.5519 DIHED = 5370.7051 1-4 NB = 1794.0291 1-4 EEL = 24359.2647 VDWAALS = 52232.8812 EELEC = -485085.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 380420.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317997.6241 EKtot = 78039.7319 EPtot = -396037.3560 BOND = 1373.4127 ANGLE = 3752.9695 DIHED = 5385.6013 1-4 NB = 1793.9036 1-4 EEL = 24368.6471 VDWAALS = 52153.8717 EELEC = -484865.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 380421.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317997.6907 EKtot = 78232.0058 EPtot = -396229.6965 BOND = 1387.5986 ANGLE = 3758.2411 DIHED = 5398.2743 1-4 NB = 1809.5750 1-4 EEL = 24345.6457 VDWAALS = 52616.4736 EELEC = -485545.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 380422.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.2000 EKtot = 78101.0348 EPtot = -396098.2347 BOND = 1396.9425 ANGLE = 3732.1041 DIHED = 5358.6952 1-4 NB = 1801.9148 1-4 EEL = 24344.5185 VDWAALS = 52790.3402 EELEC = -485522.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 380423.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317997.2662 EKtot = 78316.9284 EPtot = -396314.1946 BOND = 1424.8591 ANGLE = 3721.8410 DIHED = 5381.8076 1-4 NB = 1820.4827 1-4 EEL = 24381.7979 VDWAALS = 52606.2272 EELEC = -485651.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 380424.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.4554 EKtot = 78164.7552 EPtot = -396163.2107 BOND = 1341.2934 ANGLE = 3783.2924 DIHED = 5424.1332 1-4 NB = 1793.9890 1-4 EEL = 24400.4436 VDWAALS = 52763.1999 EELEC = -485669.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 380425.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317997.9057 EKtot = 78177.8836 EPtot = -396175.7893 BOND = 1407.6497 ANGLE = 3743.8085 DIHED = 5389.3436 1-4 NB = 1798.1428 1-4 EEL = 24440.7905 VDWAALS = 53029.9230 EELEC = -485985.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 380426.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317998.0090 EKtot = 77997.1118 EPtot = -395995.1208 BOND = 1405.1242 ANGLE = 3766.6804 DIHED = 5332.6731 1-4 NB = 1808.9163 1-4 EEL = 24327.5228 VDWAALS = 52673.2602 EELEC = -485309.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 380427.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317996.5957 EKtot = 78123.0432 EPtot = -396119.6388 BOND = 1368.2103 ANGLE = 3780.3798 DIHED = 5421.8454 1-4 NB = 1816.1069 1-4 EEL = 24415.5880 VDWAALS = 52444.5622 EELEC = -485366.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 380428.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.2644 EKtot = 78248.9524 EPtot = -396246.2168 BOND = 1381.0519 ANGLE = 3619.1277 DIHED = 5452.1785 1-4 NB = 1815.3955 1-4 EEL = 24376.0191 VDWAALS = 52731.4408 EELEC = -485621.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 380429.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317998.1686 EKtot = 77946.3153 EPtot = -395944.4840 BOND = 1400.9892 ANGLE = 3663.7335 DIHED = 5407.4911 1-4 NB = 1793.1253 1-4 EEL = 24368.3226 VDWAALS = 52395.4604 EELEC = -484973.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 380430.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317997.4859 EKtot = 78251.1046 EPtot = -396248.5905 BOND = 1466.9207 ANGLE = 3661.8158 DIHED = 5380.5635 1-4 NB = 1784.4443 1-4 EEL = 24345.7023 VDWAALS = 52519.7629 EELEC = -485407.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 380431.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317997.5750 EKtot = 78133.4738 EPtot = -396131.0488 BOND = 1324.5104 ANGLE = 3681.3028 DIHED = 5453.3456 1-4 NB = 1827.6111 1-4 EEL = 24423.9616 VDWAALS = 52136.7949 EELEC = -484978.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 380432.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317997.6016 EKtot = 78106.8761 EPtot = -396104.4776 BOND = 1384.9411 ANGLE = 3726.1766 DIHED = 5427.3510 1-4 NB = 1802.6504 1-4 EEL = 24382.5456 VDWAALS = 53027.3184 EELEC = -485855.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 380433.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317995.7180 EKtot = 78172.7543 EPtot = -396168.4723 BOND = 1473.5746 ANGLE = 3722.9401 DIHED = 5413.0012 1-4 NB = 1764.8019 1-4 EEL = 24365.5355 VDWAALS = 52318.0479 EELEC = -485226.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 380434.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317995.9518 EKtot = 78179.3221 EPtot = -396175.2739 BOND = 1390.2314 ANGLE = 3782.5005 DIHED = 5381.5500 1-4 NB = 1807.0549 1-4 EEL = 24407.0340 VDWAALS = 52852.3334 EELEC = -485795.9780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 380435.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317995.6832 EKtot = 78207.8755 EPtot = -396203.5587 BOND = 1442.4091 ANGLE = 3740.2872 DIHED = 5386.1518 1-4 NB = 1804.5890 1-4 EEL = 24377.9343 VDWAALS = 52192.7637 EELEC = -485147.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 380436.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317997.7444 EKtot = 78228.0934 EPtot = -396225.8378 BOND = 1407.8735 ANGLE = 3754.0831 DIHED = 5422.9064 1-4 NB = 1797.3657 1-4 EEL = 24457.4913 VDWAALS = 52631.0720 EELEC = -485696.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 380437.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317997.1478 EKtot = 78386.1132 EPtot = -396383.2610 BOND = 1414.1730 ANGLE = 3771.1880 DIHED = 5418.8826 1-4 NB = 1785.3351 1-4 EEL = 24412.2236 VDWAALS = 52661.4024 EELEC = -485846.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 380438.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317996.7493 EKtot = 78125.8408 EPtot = -396122.5901 BOND = 1366.5433 ANGLE = 3768.7057 DIHED = 5410.6250 1-4 NB = 1812.3625 1-4 EEL = 24372.0981 VDWAALS = 52452.6143 EELEC = -485305.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 380439.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -317997.3799 EKtot = 78462.8665 EPtot = -396460.2464 BOND = 1448.4124 ANGLE = 3728.8612 DIHED = 5368.0349 1-4 NB = 1742.4445 1-4 EEL = 24381.2009 VDWAALS = 52533.7642 EELEC = -485662.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 380440.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317998.5743 EKtot = 78220.4281 EPtot = -396219.0025 BOND = 1416.3500 ANGLE = 3742.1260 DIHED = 5399.9607 1-4 NB = 1794.3003 1-4 EEL = 24387.7587 VDWAALS = 52560.5163 EELEC = -485520.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 380441.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317995.9209 EKtot = 78157.3494 EPtot = -396153.2703 BOND = 1385.4682 ANGLE = 3727.8248 DIHED = 5427.9332 1-4 NB = 1808.4048 1-4 EEL = 24406.1830 VDWAALS = 52069.5200 EELEC = -484978.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 380442.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317997.1463 EKtot = 78168.9357 EPtot = -396166.0819 BOND = 1388.4182 ANGLE = 3731.9887 DIHED = 5424.1425 1-4 NB = 1810.5482 1-4 EEL = 24406.8784 VDWAALS = 52326.9544 EELEC = -485255.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 380443.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317995.9483 EKtot = 77986.8910 EPtot = -395982.8393 BOND = 1410.4677 ANGLE = 3753.4774 DIHED = 5365.0708 1-4 NB = 1798.7648 1-4 EEL = 24345.9220 VDWAALS = 52276.9503 EELEC = -484933.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 380444.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317996.1353 EKtot = 77947.5152 EPtot = -395943.6505 BOND = 1435.1505 ANGLE = 3745.8133 DIHED = 5402.3446 1-4 NB = 1765.1411 1-4 EEL = 24323.1550 VDWAALS = 52122.1260 EELEC = -484737.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 380445.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317996.9616 EKtot = 78069.8707 EPtot = -396066.8324 BOND = 1415.6607 ANGLE = 3687.8016 DIHED = 5397.9419 1-4 NB = 1802.4840 1-4 EEL = 24293.8465 VDWAALS = 53062.5230 EELEC = -485727.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 380446.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.8130 EKtot = 78104.2560 EPtot = -396101.0690 BOND = 1409.2247 ANGLE = 3724.5557 DIHED = 5398.2089 1-4 NB = 1810.0564 1-4 EEL = 24349.1901 VDWAALS = 52693.9092 EELEC = -485486.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 380447.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317996.3170 EKtot = 78097.3108 EPtot = -396093.6279 BOND = 1406.0999 ANGLE = 3728.2000 DIHED = 5391.6996 1-4 NB = 1810.9339 1-4 EEL = 24348.7205 VDWAALS = 52694.3279 EELEC = -485473.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 380448.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -317998.3684 EKtot = 78604.2992 EPtot = -396602.6677 BOND = 1410.3253 ANGLE = 3663.3133 DIHED = 5422.4477 1-4 NB = 1821.3607 1-4 EEL = 24393.1703 VDWAALS = 52192.7636 EELEC = -485506.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 380449.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317996.7626 EKtot = 77987.3360 EPtot = -395984.0986 BOND = 1375.2086 ANGLE = 3832.1553 DIHED = 5402.5433 1-4 NB = 1794.6879 1-4 EEL = 24366.1972 VDWAALS = 52778.3548 EELEC = -485533.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 380450.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317996.7834 EKtot = 78350.3281 EPtot = -396347.1114 BOND = 1403.7019 ANGLE = 3699.2764 DIHED = 5366.1690 1-4 NB = 1798.6822 1-4 EEL = 24369.7060 VDWAALS = 52742.0136 EELEC = -485726.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 380451.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -317997.8318 EKtot = 78446.0720 EPtot = -396443.9038 BOND = 1403.5641 ANGLE = 3740.2251 DIHED = 5412.2524 1-4 NB = 1751.6379 1-4 EEL = 24309.3310 VDWAALS = 52919.7025 EELEC = -485980.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 380452.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.5111 EKtot = 78145.7080 EPtot = -396143.2192 BOND = 1381.3642 ANGLE = 3746.3540 DIHED = 5409.6072 1-4 NB = 1767.2027 1-4 EEL = 24325.5784 VDWAALS = 52623.5018 EELEC = -485396.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9344E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 380453.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -317996.6724 EKtot = 78432.9675 EPtot = -396429.6400 BOND = 1393.4184 ANGLE = 3707.9565 DIHED = 5397.5419 1-4 NB = 1791.7054 1-4 EEL = 24371.3337 VDWAALS = 53064.9548 EELEC = -486156.5509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 380454.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317996.1710 EKtot = 78292.3005 EPtot = -396288.4715 BOND = 1372.8213 ANGLE = 3780.7944 DIHED = 5433.4847 1-4 NB = 1808.3679 1-4 EEL = 24411.5588 VDWAALS = 52599.1607 EELEC = -485694.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6632E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 380455.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317997.6403 EKtot = 78025.2913 EPtot = -396022.9315 BOND = 1414.2528 ANGLE = 3691.0365 DIHED = 5400.0401 1-4 NB = 1802.3234 1-4 EEL = 24419.6533 VDWAALS = 52898.9908 EELEC = -485649.2286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 380456.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -317996.5534 EKtot = 78574.7010 EPtot = -396571.2544 BOND = 1410.3197 ANGLE = 3734.3618 DIHED = 5392.1224 1-4 NB = 1795.4629 1-4 EEL = 24372.6015 VDWAALS = 52327.5942 EELEC = -485603.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 380457.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317995.5779 EKtot = 78015.7671 EPtot = -396011.3451 BOND = 1363.5567 ANGLE = 3775.3437 DIHED = 5367.1947 1-4 NB = 1805.0042 1-4 EEL = 24322.1238 VDWAALS = 52354.7028 EELEC = -484999.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 380458.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317997.4162 EKtot = 78076.2349 EPtot = -396073.6511 BOND = 1406.0426 ANGLE = 3699.4000 DIHED = 5414.5742 1-4 NB = 1774.0724 1-4 EEL = 24360.5702 VDWAALS = 52683.9412 EELEC = -485412.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 380459.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317997.8205 EKtot = 78099.7182 EPtot = -396097.5386 BOND = 1416.5773 ANGLE = 3748.0009 DIHED = 5392.6651 1-4 NB = 1787.6654 1-4 EEL = 24321.2592 VDWAALS = 52772.9082 EELEC = -485536.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 380460.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317998.3699 EKtot = 78265.5167 EPtot = -396263.8866 BOND = 1336.7634 ANGLE = 3793.8255 DIHED = 5415.2918 1-4 NB = 1809.9211 1-4 EEL = 24385.1211 VDWAALS = 53021.3379 EELEC = -486026.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 380461.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317998.4753 EKtot = 77986.9277 EPtot = -395985.4029 BOND = 1329.1745 ANGLE = 3821.0605 DIHED = 5384.5404 1-4 NB = 1794.7272 1-4 EEL = 24280.5137 VDWAALS = 53121.6616 EELEC = -485717.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 380462.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.0034 EKtot = 78221.0770 EPtot = -396218.0804 BOND = 1459.6542 ANGLE = 3751.0081 DIHED = 5395.9333 1-4 NB = 1781.2438 1-4 EEL = 24365.9708 VDWAALS = 52396.0406 EELEC = -485367.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 380463.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317998.1836 EKtot = 78209.0113 EPtot = -396207.1949 BOND = 1446.5781 ANGLE = 3754.7604 DIHED = 5367.9092 1-4 NB = 1771.5720 1-4 EEL = 24364.9094 VDWAALS = 52684.8471 EELEC = -485597.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 380464.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -317998.5417 EKtot = 78478.0114 EPtot = -396476.5532 BOND = 1405.3148 ANGLE = 3730.6182 DIHED = 5377.1926 1-4 NB = 1792.2813 1-4 EEL = 24324.7313 VDWAALS = 52403.4623 EELEC = -485510.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3673E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 380465.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317999.6825 EKtot = 78274.0793 EPtot = -396273.7619 BOND = 1417.1261 ANGLE = 3825.6805 DIHED = 5407.2942 1-4 NB = 1787.8821 1-4 EEL = 24406.6086 VDWAALS = 52873.0918 EELEC = -485991.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 380466.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317997.5567 EKtot = 78258.4387 EPtot = -396255.9954 BOND = 1416.9800 ANGLE = 3816.5025 DIHED = 5347.8404 1-4 NB = 1785.2864 1-4 EEL = 24333.6325 VDWAALS = 52527.8447 EELEC = -485484.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 380467.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.7311 EKtot = 78260.5352 EPtot = -396259.2663 BOND = 1410.2891 ANGLE = 3694.8018 DIHED = 5429.0045 1-4 NB = 1800.2812 1-4 EEL = 24337.8932 VDWAALS = 52268.9928 EELEC = -485200.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 380468.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317996.2745 EKtot = 78047.3062 EPtot = -396043.5807 BOND = 1382.1874 ANGLE = 3799.5175 DIHED = 5382.6941 1-4 NB = 1806.0441 1-4 EEL = 24326.3988 VDWAALS = 52176.5713 EELEC = -484916.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 380469.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317997.2602 EKtot = 78078.8279 EPtot = -396076.0881 BOND = 1415.2882 ANGLE = 3719.7604 DIHED = 5396.8079 1-4 NB = 1803.2648 1-4 EEL = 24361.9393 VDWAALS = 52440.7277 EELEC = -485213.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 380470.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317997.7482 EKtot = 78408.3913 EPtot = -396406.1395 BOND = 1391.0248 ANGLE = 3711.3428 DIHED = 5391.6225 1-4 NB = 1762.6037 1-4 EEL = 24344.7059 VDWAALS = 52492.6332 EELEC = -485500.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 380471.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -317997.7783 EKtot = 78535.6590 EPtot = -396533.4373 BOND = 1407.4309 ANGLE = 3770.9480 DIHED = 5406.1755 1-4 NB = 1760.7828 1-4 EEL = 24332.3584 VDWAALS = 52496.0618 EELEC = -485707.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 380472.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -317998.2610 EKtot = 78414.9855 EPtot = -396413.2465 BOND = 1427.9968 ANGLE = 3714.3618 DIHED = 5399.7936 1-4 NB = 1783.7349 1-4 EEL = 24344.4368 VDWAALS = 52605.0476 EELEC = -485688.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 380473.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.1574 EKtot = 78179.0014 EPtot = -396176.1588 BOND = 1443.1801 ANGLE = 3708.0565 DIHED = 5367.7090 1-4 NB = 1772.5385 1-4 EEL = 24311.8654 VDWAALS = 52184.7501 EELEC = -484964.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 380474.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.0278 EKtot = 78049.3317 EPtot = -396046.3595 BOND = 1365.5502 ANGLE = 3659.0257 DIHED = 5415.2170 1-4 NB = 1794.6827 1-4 EEL = 24408.2216 VDWAALS = 52276.0991 EELEC = -484965.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 380475.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317997.9423 EKtot = 78201.1873 EPtot = -396199.1296 BOND = 1387.7666 ANGLE = 3646.1971 DIHED = 5357.5318 1-4 NB = 1817.8666 1-4 EEL = 24458.6216 VDWAALS = 52466.7820 EELEC = -485333.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 380476.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317996.4597 EKtot = 78246.3464 EPtot = -396242.8061 BOND = 1350.4212 ANGLE = 3727.5781 DIHED = 5399.6065 1-4 NB = 1782.9243 1-4 EEL = 24347.1927 VDWAALS = 52854.1668 EELEC = -485704.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 380477.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -317996.4435 EKtot = 77892.7938 EPtot = -395889.2372 BOND = 1397.5762 ANGLE = 3701.7509 DIHED = 5413.6762 1-4 NB = 1797.5799 1-4 EEL = 24403.9993 VDWAALS = 52507.2731 EELEC = -485111.0930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 380478.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -317995.8871 EKtot = 77855.3412 EPtot = -395851.2283 BOND = 1436.3625 ANGLE = 3648.4225 DIHED = 5349.9947 1-4 NB = 1767.9862 1-4 EEL = 24385.4434 VDWAALS = 52725.3420 EELEC = -485164.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 380479.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317997.3399 EKtot = 78383.0702 EPtot = -396380.4100 BOND = 1368.8501 ANGLE = 3709.7455 DIHED = 5369.1218 1-4 NB = 1794.7110 1-4 EEL = 24348.0363 VDWAALS = 52849.9688 EELEC = -485820.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 380480.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.6560 EKtot = 78007.0044 EPtot = -396004.6604 BOND = 1399.1915 ANGLE = 3769.4295 DIHED = 5384.7103 1-4 NB = 1806.3267 1-4 EEL = 24404.2264 VDWAALS = 51971.9643 EELEC = -484740.5092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 380481.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317997.6889 EKtot = 78252.0660 EPtot = -396249.7550 BOND = 1350.9907 ANGLE = 3690.0942 DIHED = 5373.1772 1-4 NB = 1789.1256 1-4 EEL = 24369.5524 VDWAALS = 52167.4658 EELEC = -484990.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 380482.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317995.7317 EKtot = 77906.2368 EPtot = -395901.9685 BOND = 1391.0934 ANGLE = 3744.9888 DIHED = 5371.9840 1-4 NB = 1791.9905 1-4 EEL = 24373.4791 VDWAALS = 52397.8449 EELEC = -484973.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 380483.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317997.9477 EKtot = 78302.2701 EPtot = -396300.2179 BOND = 1389.5739 ANGLE = 3675.1951 DIHED = 5400.2089 1-4 NB = 1780.2788 1-4 EEL = 24359.7854 VDWAALS = 52688.7790 EELEC = -485594.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 380484.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317998.7715 EKtot = 78116.8918 EPtot = -396115.6633 BOND = 1401.8295 ANGLE = 3597.6150 DIHED = 5393.4048 1-4 NB = 1795.8371 1-4 EEL = 24413.3237 VDWAALS = 52656.7669 EELEC = -485374.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 380485.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317995.7059 EKtot = 77895.4544 EPtot = -395891.1602 BOND = 1400.1166 ANGLE = 3730.9354 DIHED = 5438.0294 1-4 NB = 1831.7258 1-4 EEL = 24380.2292 VDWAALS = 52478.6268 EELEC = -485150.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 380486.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -317998.0780 EKtot = 77878.3648 EPtot = -395876.4428 BOND = 1396.6357 ANGLE = 3640.4402 DIHED = 5361.3008 1-4 NB = 1818.7841 1-4 EEL = 24431.3130 VDWAALS = 52428.7685 EELEC = -484953.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 380487.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317997.7445 EKtot = 78294.1010 EPtot = -396291.8456 BOND = 1350.0779 ANGLE = 3658.8584 DIHED = 5403.4958 1-4 NB = 1798.2016 1-4 EEL = 24397.9382 VDWAALS = 52521.6488 EELEC = -485422.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 380488.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -317996.5182 EKtot = 77709.7288 EPtot = -395706.2470 BOND = 1367.8721 ANGLE = 3683.1218 DIHED = 5392.4936 1-4 NB = 1797.9793 1-4 EEL = 24371.9380 VDWAALS = 52298.4694 EELEC = -484618.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6523E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 380489.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317997.3018 EKtot = 78340.1310 EPtot = -396337.4329 BOND = 1381.3598 ANGLE = 3708.2771 DIHED = 5392.9347 1-4 NB = 1788.0945 1-4 EEL = 24348.2949 VDWAALS = 52820.8325 EELEC = -485777.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 380490.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317996.7160 EKtot = 78031.1120 EPtot = -396027.8280 BOND = 1417.1037 ANGLE = 3711.0698 DIHED = 5388.7693 1-4 NB = 1763.0300 1-4 EEL = 24394.9382 VDWAALS = 52538.6796 EELEC = -485241.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 380491.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317995.9933 EKtot = 78131.4735 EPtot = -396127.4668 BOND = 1432.1178 ANGLE = 3690.3801 DIHED = 5387.2636 1-4 NB = 1793.0754 1-4 EEL = 24388.6491 VDWAALS = 52762.1916 EELEC = -485581.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 380492.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317997.7007 EKtot = 78069.9264 EPtot = -396067.6271 BOND = 1334.7590 ANGLE = 3714.5181 DIHED = 5371.3431 1-4 NB = 1797.4939 1-4 EEL = 24376.8679 VDWAALS = 52726.8072 EELEC = -485389.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 380493.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317998.3982 EKtot = 78250.3096 EPtot = -396248.7078 BOND = 1354.4929 ANGLE = 3698.1110 DIHED = 5381.3946 1-4 NB = 1823.0539 1-4 EEL = 24437.5435 VDWAALS = 52764.6930 EELEC = -485707.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 380494.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317998.3663 EKtot = 77960.8086 EPtot = -395959.1749 BOND = 1388.3812 ANGLE = 3713.9622 DIHED = 5365.2263 1-4 NB = 1780.7419 1-4 EEL = 24328.4213 VDWAALS = 52216.4483 EELEC = -484752.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 380495.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317996.7923 EKtot = 78090.6017 EPtot = -396087.3940 BOND = 1386.0385 ANGLE = 3657.0657 DIHED = 5362.5332 1-4 NB = 1813.2013 1-4 EEL = 24364.8583 VDWAALS = 53041.0447 EELEC = -485712.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 380496.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.6911 EKtot = 78143.5569 EPtot = -396141.2481 BOND = 1402.5127 ANGLE = 3700.7380 DIHED = 5394.4171 1-4 NB = 1762.5791 1-4 EEL = 24349.2149 VDWAALS = 52157.4077 EELEC = -484908.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 380497.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317997.1512 EKtot = 78163.3177 EPtot = -396160.4689 BOND = 1379.0170 ANGLE = 3681.5182 DIHED = 5359.4530 1-4 NB = 1780.7271 1-4 EEL = 24345.9433 VDWAALS = 52491.3096 EELEC = -485198.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 380498.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.0308 EKtot = 78210.6395 EPtot = -396207.6702 BOND = 1461.8904 ANGLE = 3697.0130 DIHED = 5415.5689 1-4 NB = 1756.1851 1-4 EEL = 24287.9567 VDWAALS = 52419.5447 EELEC = -485245.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 380499.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317997.5136 EKtot = 78334.2301 EPtot = -396331.7437 BOND = 1478.2419 ANGLE = 3681.0491 DIHED = 5352.5283 1-4 NB = 1782.3330 1-4 EEL = 24314.0947 VDWAALS = 51886.7880 EELEC = -484826.7788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 380500.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317996.7000 EKtot = 78203.7977 EPtot = -396200.4977 BOND = 1323.0649 ANGLE = 3719.9974 DIHED = 5337.7073 1-4 NB = 1818.5099 1-4 EEL = 24362.5293 VDWAALS = 52673.7752 EELEC = -485436.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 380501.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317996.8697 EKtot = 77839.7759 EPtot = -395836.6456 BOND = 1324.9238 ANGLE = 3766.6908 DIHED = 5378.1853 1-4 NB = 1780.3818 1-4 EEL = 24391.2806 VDWAALS = 52312.9056 EELEC = -484791.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 380502.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317996.6671 EKtot = 78061.7871 EPtot = -396058.4542 BOND = 1355.6650 ANGLE = 3722.4117 DIHED = 5358.2585 1-4 NB = 1811.4226 1-4 EEL = 24358.2563 VDWAALS = 52874.7342 EELEC = -485539.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 380503.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317995.2642 EKtot = 77938.8397 EPtot = -395934.1039 BOND = 1433.0460 ANGLE = 3693.0018 DIHED = 5378.6315 1-4 NB = 1788.3014 1-4 EEL = 24418.0607 VDWAALS = 52569.1271 EELEC = -485214.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 380504.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.1217 EKtot = 78022.5925 EPtot = -396018.7142 BOND = 1404.7193 ANGLE = 3642.7310 DIHED = 5369.9655 1-4 NB = 1778.4185 1-4 EEL = 24349.4453 VDWAALS = 51963.3417 EELEC = -484527.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 380505.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317996.5165 EKtot = 78299.5622 EPtot = -396296.0787 BOND = 1425.9193 ANGLE = 3716.0178 DIHED = 5392.6865 1-4 NB = 1759.7597 1-4 EEL = 24418.1888 VDWAALS = 52137.3565 EELEC = -485146.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 380506.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317998.6508 EKtot = 78240.8593 EPtot = -396239.5101 BOND = 1428.2175 ANGLE = 3606.4495 DIHED = 5372.2723 1-4 NB = 1795.7057 1-4 EEL = 24392.3616 VDWAALS = 52640.3029 EELEC = -485474.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 380507.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317997.4123 EKtot = 77986.9346 EPtot = -395984.3469 BOND = 1379.8630 ANGLE = 3744.0497 DIHED = 5375.5556 1-4 NB = 1823.8097 1-4 EEL = 24478.2624 VDWAALS = 52328.5249 EELEC = -485114.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 380508.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -317997.3677 EKtot = 78489.8236 EPtot = -396487.1913 BOND = 1361.7795 ANGLE = 3724.2078 DIHED = 5384.6900 1-4 NB = 1767.9354 1-4 EEL = 24385.1244 VDWAALS = 52929.0766 EELEC = -486040.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 380509.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317995.8023 EKtot = 77954.2926 EPtot = -395950.0949 BOND = 1409.2133 ANGLE = 3739.0673 DIHED = 5399.6281 1-4 NB = 1773.4315 1-4 EEL = 24385.5486 VDWAALS = 52387.9420 EELEC = -485044.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 380510.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317998.0476 EKtot = 78322.1115 EPtot = -396320.1590 BOND = 1353.4688 ANGLE = 3717.9551 DIHED = 5422.6154 1-4 NB = 1804.7221 1-4 EEL = 24379.2096 VDWAALS = 52238.8921 EELEC = -485237.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 380511.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317996.8105 EKtot = 78053.3336 EPtot = -396050.1441 BOND = 1360.4366 ANGLE = 3719.6157 DIHED = 5363.9444 1-4 NB = 1785.5791 1-4 EEL = 24365.4676 VDWAALS = 53198.0318 EELEC = -485843.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 380512.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.3563 EKtot = 78189.4283 EPtot = -396186.7846 BOND = 1472.9124 ANGLE = 3673.6650 DIHED = 5399.9384 1-4 NB = 1792.8008 1-4 EEL = 24388.1767 VDWAALS = 52280.9949 EELEC = -485195.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 380513.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -317997.0820 EKtot = 77800.8871 EPtot = -395797.9692 BOND = 1337.3256 ANGLE = 3748.9395 DIHED = 5396.5264 1-4 NB = 1815.1658 1-4 EEL = 24429.2780 VDWAALS = 52365.1919 EELEC = -484890.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 380514.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317998.7754 EKtot = 78334.6158 EPtot = -396333.3912 BOND = 1393.4891 ANGLE = 3678.4106 DIHED = 5391.0730 1-4 NB = 1835.3816 1-4 EEL = 24400.3877 VDWAALS = 52408.0847 EELEC = -485440.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 380515.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -317997.4871 EKtot = 77732.3066 EPtot = -395729.7937 BOND = 1394.1267 ANGLE = 3715.8614 DIHED = 5398.4677 1-4 NB = 1798.7803 1-4 EEL = 24404.7087 VDWAALS = 52232.2990 EELEC = -484674.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 380516.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317998.0516 EKtot = 77906.1799 EPtot = -395904.2315 BOND = 1408.2783 ANGLE = 3630.3941 DIHED = 5399.5119 1-4 NB = 1791.4344 1-4 EEL = 24412.7264 VDWAALS = 52398.9288 EELEC = -484945.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 380517.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317996.9188 EKtot = 77960.0124 EPtot = -395956.9312 BOND = 1412.5530 ANGLE = 3690.1305 DIHED = 5387.4696 1-4 NB = 1786.0953 1-4 EEL = 24372.5350 VDWAALS = 52189.7744 EELEC = -484795.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 380518.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317996.0942 EKtot = 77990.8363 EPtot = -395986.9306 BOND = 1347.5229 ANGLE = 3783.0957 DIHED = 5402.6889 1-4 NB = 1820.1886 1-4 EEL = 24502.0867 VDWAALS = 52788.0834 EELEC = -485630.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 380519.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.0717 EKtot = 78211.7520 EPtot = -396208.8237 BOND = 1398.4719 ANGLE = 3729.1724 DIHED = 5375.6440 1-4 NB = 1768.1415 1-4 EEL = 24341.6153 VDWAALS = 52616.2331 EELEC = -485438.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 380520.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317998.1044 EKtot = 78094.0442 EPtot = -396092.1486 BOND = 1391.7474 ANGLE = 3682.4490 DIHED = 5374.3968 1-4 NB = 1823.6115 1-4 EEL = 24493.9263 VDWAALS = 52398.0147 EELEC = -485256.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 380521.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317996.4306 EKtot = 78139.8669 EPtot = -396136.2975 BOND = 1397.3769 ANGLE = 3676.3601 DIHED = 5373.3592 1-4 NB = 1790.8795 1-4 EEL = 24424.2360 VDWAALS = 52505.2814 EELEC = -485303.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 380522.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -317997.5865 EKtot = 77892.7922 EPtot = -395890.3787 BOND = 1406.6876 ANGLE = 3700.1160 DIHED = 5396.9501 1-4 NB = 1777.2735 1-4 EEL = 24347.3915 VDWAALS = 52025.8181 EELEC = -484544.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 380523.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.9617 EKtot = 78219.1894 EPtot = -396217.1511 BOND = 1390.3568 ANGLE = 3644.4374 DIHED = 5368.9655 1-4 NB = 1782.6791 1-4 EEL = 24376.6921 VDWAALS = 52700.7564 EELEC = -485481.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 380524.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317996.8774 EKtot = 78207.6937 EPtot = -396204.5712 BOND = 1393.7753 ANGLE = 3732.4693 DIHED = 5358.9940 1-4 NB = 1791.7817 1-4 EEL = 24322.0484 VDWAALS = 52063.5200 EELEC = -484867.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 380525.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -317998.5905 EKtot = 77746.1797 EPtot = -395744.7701 BOND = 1400.2167 ANGLE = 3690.0488 DIHED = 5408.9054 1-4 NB = 1777.4296 1-4 EEL = 24399.0225 VDWAALS = 52535.3684 EELEC = -484955.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 380526.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317998.9571 EKtot = 78235.1607 EPtot = -396234.1178 BOND = 1400.8608 ANGLE = 3713.8347 DIHED = 5356.7406 1-4 NB = 1786.3388 1-4 EEL = 24367.7364 VDWAALS = 52953.3705 EELEC = -485812.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 380527.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317997.3235 EKtot = 77970.4202 EPtot = -395967.7437 BOND = 1411.4827 ANGLE = 3655.7582 DIHED = 5350.5411 1-4 NB = 1803.9326 1-4 EEL = 24396.7530 VDWAALS = 52713.9923 EELEC = -485300.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 380528.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317997.0570 EKtot = 78228.0114 EPtot = -396225.0685 BOND = 1358.0771 ANGLE = 3737.5014 DIHED = 5420.7548 1-4 NB = 1766.6083 1-4 EEL = 24356.8349 VDWAALS = 52699.5241 EELEC = -485564.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 380529.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317998.9600 EKtot = 78320.0738 EPtot = -396319.0338 BOND = 1354.8493 ANGLE = 3740.0212 DIHED = 5406.1088 1-4 NB = 1755.8401 1-4 EEL = 24391.7497 VDWAALS = 52723.6412 EELEC = -485691.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 380530.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317996.1982 EKtot = 78048.8816 EPtot = -396045.0798 BOND = 1390.3790 ANGLE = 3665.0276 DIHED = 5378.7175 1-4 NB = 1784.6968 1-4 EEL = 24381.3413 VDWAALS = 52519.4536 EELEC = -485164.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 380531.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.8495 EKtot = 78145.3601 EPtot = -396142.2096 BOND = 1349.9169 ANGLE = 3701.8352 DIHED = 5381.3835 1-4 NB = 1775.7528 1-4 EEL = 24373.5208 VDWAALS = 52446.8062 EELEC = -485171.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 380532.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317996.8239 EKtot = 77941.8897 EPtot = -395938.7136 BOND = 1407.0854 ANGLE = 3745.0359 DIHED = 5375.2428 1-4 NB = 1785.7198 1-4 EEL = 24406.0000 VDWAALS = 52886.2633 EELEC = -485544.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 380533.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317996.1429 EKtot = 78285.4438 EPtot = -396281.5866 BOND = 1339.6493 ANGLE = 3679.8167 DIHED = 5389.7144 1-4 NB = 1787.8571 1-4 EEL = 24380.4471 VDWAALS = 52199.7895 EELEC = -485058.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 380534.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317995.6599 EKtot = 78080.2729 EPtot = -396075.9328 BOND = 1403.9978 ANGLE = 3661.5064 DIHED = 5413.6460 1-4 NB = 1786.1484 1-4 EEL = 24322.5692 VDWAALS = 52421.4311 EELEC = -485085.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 380535.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317996.7395 EKtot = 77996.6730 EPtot = -395993.4125 BOND = 1429.3082 ANGLE = 3719.7468 DIHED = 5344.1051 1-4 NB = 1773.2112 1-4 EEL = 24429.2707 VDWAALS = 51972.2161 EELEC = -484661.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 380536.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.0141 EKtot = 78219.4504 EPtot = -396216.4646 BOND = 1420.8136 ANGLE = 3655.6366 DIHED = 5390.6047 1-4 NB = 1822.7347 1-4 EEL = 24408.0952 VDWAALS = 51900.6174 EELEC = -484814.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 380537.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317996.9628 EKtot = 78015.1404 EPtot = -396012.1032 BOND = 1376.2008 ANGLE = 3710.0212 DIHED = 5366.3889 1-4 NB = 1787.2674 1-4 EEL = 24358.4315 VDWAALS = 52584.4261 EELEC = -485194.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 380538.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -317995.2547 EKtot = 77909.2825 EPtot = -395904.5372 BOND = 1464.1866 ANGLE = 3659.3679 DIHED = 5368.3065 1-4 NB = 1828.0485 1-4 EEL = 24366.1097 VDWAALS = 52382.2186 EELEC = -484972.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 380539.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317997.3101 EKtot = 78228.4829 EPtot = -396225.7930 BOND = 1351.3156 ANGLE = 3763.1574 DIHED = 5358.5227 1-4 NB = 1823.1680 1-4 EEL = 24409.2287 VDWAALS = 52372.6801 EELEC = -485303.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 380540.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317994.8860 EKtot = 78240.9043 EPtot = -396235.7903 BOND = 1383.2903 ANGLE = 3748.1840 DIHED = 5342.0783 1-4 NB = 1802.3506 1-4 EEL = 24326.9271 VDWAALS = 52433.1999 EELEC = -485271.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 380541.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317996.1373 EKtot = 78068.5717 EPtot = -396064.7089 BOND = 1350.2414 ANGLE = 3637.8408 DIHED = 5377.3433 1-4 NB = 1804.4544 1-4 EEL = 24433.1214 VDWAALS = 52132.1525 EELEC = -484799.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 380542.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317996.7638 EKtot = 78181.8626 EPtot = -396178.6264 BOND = 1399.1464 ANGLE = 3693.5833 DIHED = 5388.8570 1-4 NB = 1779.4380 1-4 EEL = 24338.1995 VDWAALS = 51804.5658 EELEC = -484582.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 380543.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.9852 EKtot = 78005.2154 EPtot = -396003.2006 BOND = 1374.1982 ANGLE = 3635.6613 DIHED = 5369.8828 1-4 NB = 1787.2893 1-4 EEL = 24417.5506 VDWAALS = 52757.3412 EELEC = -485345.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 380544.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.5197 EKtot = 77970.8599 EPtot = -395967.3795 BOND = 1370.8299 ANGLE = 3657.6236 DIHED = 5359.2140 1-4 NB = 1782.3929 1-4 EEL = 24357.3932 VDWAALS = 52587.1644 EELEC = -485081.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 380545.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317996.5199 EKtot = 78043.6925 EPtot = -396040.2125 BOND = 1366.6121 ANGLE = 3666.7640 DIHED = 5349.4283 1-4 NB = 1818.2423 1-4 EEL = 24440.6311 VDWAALS = 52786.7547 EELEC = -485468.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 380546.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317997.5782 EKtot = 78388.3016 EPtot = -396385.8798 BOND = 1369.6539 ANGLE = 3627.1774 DIHED = 5321.1371 1-4 NB = 1771.7174 1-4 EEL = 24379.4130 VDWAALS = 53029.0980 EELEC = -485884.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 380547.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317997.2202 EKtot = 78094.9871 EPtot = -396092.2074 BOND = 1362.9438 ANGLE = 3666.3561 DIHED = 5326.5682 1-4 NB = 1808.1605 1-4 EEL = 24346.6059 VDWAALS = 52728.0740 EELEC = -485330.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 380548.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317997.5953 EKtot = 78273.7719 EPtot = -396271.3672 BOND = 1321.7636 ANGLE = 3666.2426 DIHED = 5350.3145 1-4 NB = 1788.9053 1-4 EEL = 24397.4681 VDWAALS = 53157.2932 EELEC = -485953.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 380549.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317996.7477 EKtot = 77870.6094 EPtot = -395867.3570 BOND = 1413.7919 ANGLE = 3671.1112 DIHED = 5380.9010 1-4 NB = 1773.5302 1-4 EEL = 24296.5881 VDWAALS = 52233.6715 EELEC = -484636.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 380550.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317998.4396 EKtot = 78036.4379 EPtot = -396034.8775 BOND = 1297.2295 ANGLE = 3678.3232 DIHED = 5382.0736 1-4 NB = 1808.0035 1-4 EEL = 24371.9916 VDWAALS = 53088.6023 EELEC = -485661.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 380551.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317999.1451 EKtot = 78223.8131 EPtot = -396222.9582 BOND = 1368.5816 ANGLE = 3599.2867 DIHED = 5372.8908 1-4 NB = 1798.9114 1-4 EEL = 24315.4650 VDWAALS = 52248.0788 EELEC = -484926.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 380552.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317997.9061 EKtot = 78244.2395 EPtot = -396242.1456 BOND = 1395.7194 ANGLE = 3617.5407 DIHED = 5366.5752 1-4 NB = 1829.1763 1-4 EEL = 24414.9010 VDWAALS = 52519.7750 EELEC = -485385.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 380553.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317996.8388 EKtot = 78087.7229 EPtot = -396084.5616 BOND = 1388.6315 ANGLE = 3747.0849 DIHED = 5361.2011 1-4 NB = 1758.0859 1-4 EEL = 24297.1561 VDWAALS = 52386.8602 EELEC = -485023.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 380554.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317996.3275 EKtot = 78243.9284 EPtot = -396240.2559 BOND = 1372.6869 ANGLE = 3777.9764 DIHED = 5358.5734 1-4 NB = 1749.9648 1-4 EEL = 24320.3827 VDWAALS = 52587.9194 EELEC = -485407.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 380555.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.5309 EKtot = 78168.4378 EPtot = -396166.9687 BOND = 1335.6770 ANGLE = 3667.0541 DIHED = 5349.5659 1-4 NB = 1800.1761 1-4 EEL = 24313.3825 VDWAALS = 52527.6454 EELEC = -485160.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 380556.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317998.0746 EKtot = 78127.0089 EPtot = -396125.0835 BOND = 1372.2207 ANGLE = 3669.6566 DIHED = 5406.4226 1-4 NB = 1807.7619 1-4 EEL = 24377.3358 VDWAALS = 52529.9395 EELEC = -485288.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 380557.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -317998.0527 EKtot = 78421.0971 EPtot = -396419.1498 BOND = 1339.0145 ANGLE = 3741.3743 DIHED = 5385.0265 1-4 NB = 1761.9243 1-4 EEL = 24327.2554 VDWAALS = 53019.4616 EELEC = -485993.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 380558.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.1745 EKtot = 78227.3997 EPtot = -396225.5741 BOND = 1386.2858 ANGLE = 3655.4601 DIHED = 5412.9348 1-4 NB = 1787.9807 1-4 EEL = 24386.3665 VDWAALS = 52314.8740 EELEC = -485169.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 380559.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -317995.8545 EKtot = 77858.6864 EPtot = -395854.5409 BOND = 1401.1660 ANGLE = 3689.4856 DIHED = 5397.1715 1-4 NB = 1758.7774 1-4 EEL = 24361.0872 VDWAALS = 52163.0651 EELEC = -484625.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 380560.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317998.2695 EKtot = 78167.6454 EPtot = -396165.9149 BOND = 1343.4553 ANGLE = 3611.0645 DIHED = 5416.7630 1-4 NB = 1795.0179 1-4 EEL = 24370.5509 VDWAALS = 52218.2745 EELEC = -484921.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 380561.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317996.6954 EKtot = 78012.1515 EPtot = -396008.8469 BOND = 1428.1821 ANGLE = 3619.0916 DIHED = 5382.4295 1-4 NB = 1788.6497 1-4 EEL = 24347.3603 VDWAALS = 51950.1695 EELEC = -484524.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 380562.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.8173 EKtot = 78220.0211 EPtot = -396216.8384 BOND = 1396.7187 ANGLE = 3638.4975 DIHED = 5409.9567 1-4 NB = 1812.3288 1-4 EEL = 24425.8736 VDWAALS = 52233.5626 EELEC = -485133.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 380563.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317996.8106 EKtot = 78136.7158 EPtot = -396133.5264 BOND = 1366.3716 ANGLE = 3658.2105 DIHED = 5338.3637 1-4 NB = 1823.8782 1-4 EEL = 24426.0609 VDWAALS = 52212.8573 EELEC = -484959.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 380564.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317998.7168 EKtot = 78348.0719 EPtot = -396346.7886 BOND = 1330.0196 ANGLE = 3629.3043 DIHED = 5325.2165 1-4 NB = 1820.0906 1-4 EEL = 24411.2562 VDWAALS = 52870.0422 EELEC = -485732.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 380565.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317996.9077 EKtot = 78140.8904 EPtot = -396137.7981 BOND = 1362.7368 ANGLE = 3640.1112 DIHED = 5344.4056 1-4 NB = 1798.7114 1-4 EEL = 24331.6739 VDWAALS = 53105.6120 EELEC = -485721.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3008E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 380566.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317996.1316 EKtot = 78354.2111 EPtot = -396350.3426 BOND = 1400.8900 ANGLE = 3651.1953 DIHED = 5418.1691 1-4 NB = 1803.1403 1-4 EEL = 24406.5035 VDWAALS = 52907.9518 EELEC = -485938.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 380567.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317995.9581 EKtot = 78015.7032 EPtot = -396011.6613 BOND = 1351.7295 ANGLE = 3730.5053 DIHED = 5411.2262 1-4 NB = 1801.9556 1-4 EEL = 24448.0073 VDWAALS = 51914.3608 EELEC = -484669.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 380568.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317997.5000 EKtot = 78257.4594 EPtot = -396254.9594 BOND = 1411.0516 ANGLE = 3633.4135 DIHED = 5369.2487 1-4 NB = 1796.6734 1-4 EEL = 24347.6598 VDWAALS = 52718.2480 EELEC = -485531.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 380569.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317998.3165 EKtot = 78299.7128 EPtot = -396298.0294 BOND = 1412.5973 ANGLE = 3700.0585 DIHED = 5362.9070 1-4 NB = 1771.8070 1-4 EEL = 24331.6875 VDWAALS = 52478.0023 EELEC = -485355.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 380570.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317997.4757 EKtot = 78111.7055 EPtot = -396109.1812 BOND = 1381.7572 ANGLE = 3673.1502 DIHED = 5369.8471 1-4 NB = 1798.3937 1-4 EEL = 24468.2782 VDWAALS = 52741.0340 EELEC = -485541.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 380571.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317997.5755 EKtot = 78060.4534 EPtot = -396058.0289 BOND = 1356.7040 ANGLE = 3684.2543 DIHED = 5370.0499 1-4 NB = 1806.1018 1-4 EEL = 24402.6097 VDWAALS = 51939.5826 EELEC = -484617.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 380572.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317995.7230 EKtot = 77890.0752 EPtot = -395885.7982 BOND = 1378.5876 ANGLE = 3763.4763 DIHED = 5394.5358 1-4 NB = 1804.6004 1-4 EEL = 24483.7454 VDWAALS = 52729.7304 EELEC = -485440.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 380573.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -317996.3125 EKtot = 78511.7446 EPtot = -396508.0571 BOND = 1392.5121 ANGLE = 3691.0451 DIHED = 5364.8864 1-4 NB = 1764.2540 1-4 EEL = 24377.0690 VDWAALS = 52553.2497 EELEC = -485651.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 380574.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317997.3738 EKtot = 78283.3149 EPtot = -396280.6887 BOND = 1358.2775 ANGLE = 3720.1032 DIHED = 5354.4571 1-4 NB = 1776.9181 1-4 EEL = 24407.0937 VDWAALS = 52298.4865 EELEC = -485196.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 380575.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -317996.6362 EKtot = 78477.7715 EPtot = -396474.4077 BOND = 1376.9160 ANGLE = 3711.5865 DIHED = 5343.1322 1-4 NB = 1810.0229 1-4 EEL = 24453.8411 VDWAALS = 52081.8469 EELEC = -485251.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 380576.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317995.5080 EKtot = 78005.3588 EPtot = -396000.8668 BOND = 1421.1592 ANGLE = 3749.7427 DIHED = 5412.4366 1-4 NB = 1774.9214 1-4 EEL = 24474.2232 VDWAALS = 52410.3050 EELEC = -485243.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 380577.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317998.3826 EKtot = 78324.6672 EPtot = -396323.0499 BOND = 1457.7590 ANGLE = 3650.3348 DIHED = 5371.7335 1-4 NB = 1828.3281 1-4 EEL = 24427.8756 VDWAALS = 52523.8618 EELEC = -485582.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 380578.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317997.9436 EKtot = 78275.1657 EPtot = -396273.1093 BOND = 1412.8462 ANGLE = 3780.8905 DIHED = 5351.7946 1-4 NB = 1799.6530 1-4 EEL = 24428.6028 VDWAALS = 52293.5549 EELEC = -485340.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 380579.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317996.9988 EKtot = 78257.9237 EPtot = -396254.9225 BOND = 1413.0995 ANGLE = 3730.8050 DIHED = 5375.3634 1-4 NB = 1773.3223 1-4 EEL = 24320.0972 VDWAALS = 52905.1561 EELEC = -485772.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 380580.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -317998.3352 EKtot = 78679.3537 EPtot = -396677.6890 BOND = 1443.4422 ANGLE = 3747.3914 DIHED = 5365.7382 1-4 NB = 1731.8962 1-4 EEL = 24376.0921 VDWAALS = 52690.7345 EELEC = -486032.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 380581.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317998.0958 EKtot = 78051.4970 EPtot = -396049.5929 BOND = 1386.6905 ANGLE = 3682.2213 DIHED = 5383.4169 1-4 NB = 1804.0297 1-4 EEL = 24446.3740 VDWAALS = 52052.4767 EELEC = -484804.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 380582.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317995.3544 EKtot = 78059.9221 EPtot = -396055.2765 BOND = 1423.7206 ANGLE = 3744.6646 DIHED = 5408.2077 1-4 NB = 1787.1085 1-4 EEL = 24379.4250 VDWAALS = 51497.8855 EELEC = -484296.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 380583.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317997.3645 EKtot = 77971.9430 EPtot = -395969.3076 BOND = 1376.1221 ANGLE = 3737.4216 DIHED = 5416.0957 1-4 NB = 1781.5685 1-4 EEL = 24331.3892 VDWAALS = 52314.7549 EELEC = -484926.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 380584.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317996.2261 EKtot = 77954.1423 EPtot = -395950.3685 BOND = 1421.9317 ANGLE = 3734.0264 DIHED = 5378.0909 1-4 NB = 1757.8308 1-4 EEL = 24310.5218 VDWAALS = 51919.6196 EELEC = -484472.3896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 380585.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -317997.1830 EKtot = 77820.3665 EPtot = -395817.5494 BOND = 1350.5972 ANGLE = 3720.5589 DIHED = 5353.9115 1-4 NB = 1791.2233 1-4 EEL = 24423.0116 VDWAALS = 53010.4027 EELEC = -485467.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 380586.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317996.2945 EKtot = 78164.9969 EPtot = -396161.2915 BOND = 1387.6626 ANGLE = 3707.3075 DIHED = 5387.9413 1-4 NB = 1796.1938 1-4 EEL = 24342.5373 VDWAALS = 52884.4577 EELEC = -485667.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 380587.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.6932 EKtot = 78259.1226 EPtot = -396257.8158 BOND = 1362.5089 ANGLE = 3691.8778 DIHED = 5384.7708 1-4 NB = 1793.6083 1-4 EEL = 24361.2502 VDWAALS = 52540.5403 EELEC = -485392.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 380588.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -317996.0679 EKtot = 77763.8800 EPtot = -395759.9479 BOND = 1411.8513 ANGLE = 3734.2484 DIHED = 5408.5134 1-4 NB = 1805.5594 1-4 EEL = 24355.2114 VDWAALS = 52143.7765 EELEC = -484619.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 380589.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317995.9924 EKtot = 78183.7633 EPtot = -396179.7558 BOND = 1381.1531 ANGLE = 3716.7985 DIHED = 5353.4586 1-4 NB = 1787.3634 1-4 EEL = 24358.4226 VDWAALS = 52588.3935 EELEC = -485365.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 380590.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317996.7764 EKtot = 78351.8245 EPtot = -396348.6009 BOND = 1401.0293 ANGLE = 3600.7006 DIHED = 5376.5830 1-4 NB = 1808.5389 1-4 EEL = 24378.2350 VDWAALS = 53022.9736 EELEC = -485936.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 380591.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317997.7950 EKtot = 78149.3436 EPtot = -396147.1386 BOND = 1413.7845 ANGLE = 3717.7471 DIHED = 5422.0039 1-4 NB = 1775.2642 1-4 EEL = 24296.9784 VDWAALS = 52201.9078 EELEC = -484974.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 380592.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -317998.0995 EKtot = 77975.4372 EPtot = -395973.5367 BOND = 1383.7487 ANGLE = 3707.4463 DIHED = 5346.9152 1-4 NB = 1773.6769 1-4 EEL = 24351.3124 VDWAALS = 52923.6272 EELEC = -485460.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 380593.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317996.4669 EKtot = 78282.7512 EPtot = -396279.2181 BOND = 1356.9937 ANGLE = 3702.8578 DIHED = 5362.1146 1-4 NB = 1810.2249 1-4 EEL = 24428.3982 VDWAALS = 52469.0313 EELEC = -485408.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 380594.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317998.1894 EKtot = 78277.9415 EPtot = -396276.1309 BOND = 1382.2611 ANGLE = 3680.9202 DIHED = 5392.9500 1-4 NB = 1757.4716 1-4 EEL = 24339.0461 VDWAALS = 52532.2892 EELEC = -485361.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 380595.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317997.1762 EKtot = 78290.9180 EPtot = -396288.0943 BOND = 1388.1527 ANGLE = 3608.2554 DIHED = 5359.2492 1-4 NB = 1804.0214 1-4 EEL = 24459.1094 VDWAALS = 52412.4965 EELEC = -485319.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 380596.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317997.7803 EKtot = 78166.2673 EPtot = -396164.0477 BOND = 1421.3642 ANGLE = 3726.6184 DIHED = 5356.4119 1-4 NB = 1770.9159 1-4 EEL = 24368.5613 VDWAALS = 52046.7558 EELEC = -484854.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 380597.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.5420 EKtot = 78048.3271 EPtot = -396045.8692 BOND = 1386.5679 ANGLE = 3676.3299 DIHED = 5357.0965 1-4 NB = 1789.8947 1-4 EEL = 24373.9708 VDWAALS = 52578.6361 EELEC = -485208.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 380598.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.4928 EKtot = 78101.9566 EPtot = -396100.4494 BOND = 1364.8469 ANGLE = 3645.3189 DIHED = 5365.6093 1-4 NB = 1788.7412 1-4 EEL = 24371.4191 VDWAALS = 52466.5766 EELEC = -485102.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 380599.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317996.8360 EKtot = 78139.9739 EPtot = -396136.8099 BOND = 1448.4647 ANGLE = 3553.0959 DIHED = 5360.3070 1-4 NB = 1776.2095 1-4 EEL = 24373.5862 VDWAALS = 52602.7255 EELEC = -485251.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 380600.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.6900 EKtot = 78218.4719 EPtot = -396216.1619 BOND = 1400.8712 ANGLE = 3547.5715 DIHED = 5407.8653 1-4 NB = 1821.9768 1-4 EEL = 24431.2193 VDWAALS = 52271.4810 EELEC = -485097.1470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 380601.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.9269 EKtot = 78112.9457 EPtot = -396109.8726 BOND = 1395.6422 ANGLE = 3710.3337 DIHED = 5379.7139 1-4 NB = 1794.3153 1-4 EEL = 24380.8985 VDWAALS = 53098.7044 EELEC = -485869.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 380602.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317997.6614 EKtot = 78460.1940 EPtot = -396457.8554 BOND = 1412.8838 ANGLE = 3716.1174 DIHED = 5381.9495 1-4 NB = 1773.2760 1-4 EEL = 24307.1174 VDWAALS = 52113.9986 EELEC = -485163.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 380603.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.9625 EKtot = 78145.5613 EPtot = -396142.5238 BOND = 1408.6422 ANGLE = 3701.9875 DIHED = 5374.9365 1-4 NB = 1766.2051 1-4 EEL = 24381.1016 VDWAALS = 52242.8788 EELEC = -485018.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 380604.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317996.6462 EKtot = 78032.1118 EPtot = -396028.7580 BOND = 1420.3289 ANGLE = 3636.6753 DIHED = 5373.9609 1-4 NB = 1780.3292 1-4 EEL = 24355.9237 VDWAALS = 52193.3295 EELEC = -484789.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 380605.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -317996.1313 EKtot = 77842.2784 EPtot = -395838.4098 BOND = 1346.4295 ANGLE = 3676.7005 DIHED = 5367.1178 1-4 NB = 1802.7610 1-4 EEL = 24377.5408 VDWAALS = 52204.2164 EELEC = -484613.1758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 380606.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.5200 EKtot = 78239.6151 EPtot = -396237.1351 BOND = 1461.8393 ANGLE = 3679.6418 DIHED = 5371.5456 1-4 NB = 1761.2473 1-4 EEL = 24274.8367 VDWAALS = 52364.7037 EELEC = -485150.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 380607.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317996.9296 EKtot = 78113.9487 EPtot = -396110.8782 BOND = 1351.9292 ANGLE = 3734.0781 DIHED = 5363.8086 1-4 NB = 1795.1884 1-4 EEL = 24413.6990 VDWAALS = 52878.0304 EELEC = -485647.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 380608.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317997.9476 EKtot = 78285.7805 EPtot = -396283.7281 BOND = 1394.1988 ANGLE = 3680.2604 DIHED = 5386.1822 1-4 NB = 1782.4093 1-4 EEL = 24388.2482 VDWAALS = 51989.3780 EELEC = -484904.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 380609.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317996.4307 EKtot = 78080.3862 EPtot = -396076.8169 BOND = 1447.2195 ANGLE = 3667.8191 DIHED = 5382.7865 1-4 NB = 1763.9329 1-4 EEL = 24342.1672 VDWAALS = 52658.5284 EELEC = -485339.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 380610.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.0764 EKtot = 78237.0435 EPtot = -396235.1199 BOND = 1404.8414 ANGLE = 3701.2147 DIHED = 5380.0832 1-4 NB = 1827.3239 1-4 EEL = 24385.0203 VDWAALS = 52400.9320 EELEC = -485334.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 380611.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317997.4164 EKtot = 78269.8257 EPtot = -396267.2420 BOND = 1378.0268 ANGLE = 3727.4018 DIHED = 5365.2725 1-4 NB = 1797.0876 1-4 EEL = 24421.0896 VDWAALS = 52314.0045 EELEC = -485270.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 380612.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.2828 EKtot = 78190.6468 EPtot = -396187.9296 BOND = 1435.0473 ANGLE = 3640.3100 DIHED = 5376.6996 1-4 NB = 1797.6801 1-4 EEL = 24421.9865 VDWAALS = 52297.8162 EELEC = -485157.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 380613.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.2776 EKtot = 78101.7435 EPtot = -396099.0211 BOND = 1388.2308 ANGLE = 3675.7615 DIHED = 5358.2725 1-4 NB = 1801.1522 1-4 EEL = 24405.8844 VDWAALS = 52647.6642 EELEC = -485375.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 380614.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317997.2834 EKtot = 78395.8760 EPtot = -396393.1594 BOND = 1365.7767 ANGLE = 3647.9567 DIHED = 5422.2805 1-4 NB = 1806.8166 1-4 EEL = 24437.5750 VDWAALS = 52390.1017 EELEC = -485463.6667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 380615.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -317998.3958 EKtot = 78481.9871 EPtot = -396480.3830 BOND = 1401.7192 ANGLE = 3717.6489 DIHED = 5340.9194 1-4 NB = 1806.0729 1-4 EEL = 24408.1413 VDWAALS = 52859.4811 EELEC = -486014.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 380616.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317996.3444 EKtot = 78198.6252 EPtot = -396194.9697 BOND = 1342.4313 ANGLE = 3827.1690 DIHED = 5375.2629 1-4 NB = 1783.6489 1-4 EEL = 24362.1042 VDWAALS = 52503.1541 EELEC = -485388.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 380617.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317998.7986 EKtot = 78387.0760 EPtot = -396385.8746 BOND = 1380.4552 ANGLE = 3708.6673 DIHED = 5376.9805 1-4 NB = 1804.4053 1-4 EEL = 24377.5797 VDWAALS = 52446.9853 EELEC = -485480.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 380618.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317998.1700 EKtot = 78127.2516 EPtot = -396125.4217 BOND = 1425.7837 ANGLE = 3690.3932 DIHED = 5427.2453 1-4 NB = 1800.2705 1-4 EEL = 24363.2126 VDWAALS = 52493.3809 EELEC = -485325.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 380619.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.6158 EKtot = 78189.2262 EPtot = -396186.8420 BOND = 1433.9092 ANGLE = 3783.0523 DIHED = 5369.2950 1-4 NB = 1762.2191 1-4 EEL = 24306.1519 VDWAALS = 52655.3319 EELEC = -485496.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 380620.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317997.5941 EKtot = 78084.1755 EPtot = -396081.7696 BOND = 1435.3492 ANGLE = 3700.9201 DIHED = 5358.4895 1-4 NB = 1812.0142 1-4 EEL = 24406.8642 VDWAALS = 52410.8154 EELEC = -485206.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 380621.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -317997.8730 EKtot = 77826.3428 EPtot = -395824.2158 BOND = 1443.4518 ANGLE = 3740.2912 DIHED = 5374.1249 1-4 NB = 1768.0343 1-4 EEL = 24417.0388 VDWAALS = 52329.9823 EELEC = -484897.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 380622.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317998.3786 EKtot = 78412.3597 EPtot = -396410.7383 BOND = 1394.4706 ANGLE = 3696.6238 DIHED = 5389.2800 1-4 NB = 1786.0295 1-4 EEL = 24390.7969 VDWAALS = 52086.5082 EELEC = -485154.4471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 380623.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317998.8345 EKtot = 78182.3303 EPtot = -396181.1648 BOND = 1415.0868 ANGLE = 3666.6251 DIHED = 5408.3325 1-4 NB = 1784.8099 1-4 EEL = 24356.4486 VDWAALS = 52101.0630 EELEC = -484913.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 380624.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317997.4970 EKtot = 78201.0167 EPtot = -396198.5137 BOND = 1395.4309 ANGLE = 3734.7313 DIHED = 5385.4683 1-4 NB = 1788.2105 1-4 EEL = 24383.8535 VDWAALS = 52009.9393 EELEC = -484896.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 380625.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -317996.4250 EKtot = 77838.7286 EPtot = -395835.1536 BOND = 1375.9550 ANGLE = 3727.8318 DIHED = 5373.5282 1-4 NB = 1798.5119 1-4 EEL = 24365.5361 VDWAALS = 51884.0829 EELEC = -484360.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 380626.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317995.5057 EKtot = 78037.5301 EPtot = -396033.0358 BOND = 1362.0319 ANGLE = 3764.7611 DIHED = 5395.0308 1-4 NB = 1800.6223 1-4 EEL = 24361.6736 VDWAALS = 52619.5749 EELEC = -485336.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 380627.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317995.8662 EKtot = 78138.3667 EPtot = -396134.2329 BOND = 1389.8027 ANGLE = 3723.0695 DIHED = 5399.7644 1-4 NB = 1803.9472 1-4 EEL = 24391.8563 VDWAALS = 52461.4779 EELEC = -485304.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 380628.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -317999.1631 EKtot = 78447.9718 EPtot = -396447.1349 BOND = 1347.9065 ANGLE = 3693.9453 DIHED = 5394.1079 1-4 NB = 1778.5511 1-4 EEL = 24340.8155 VDWAALS = 52851.7039 EELEC = -485854.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 380629.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -317996.3671 EKtot = 78454.6477 EPtot = -396451.0148 BOND = 1379.1005 ANGLE = 3736.3433 DIHED = 5385.9811 1-4 NB = 1790.8068 1-4 EEL = 24417.8188 VDWAALS = 52554.5012 EELEC = -485715.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 380630.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317996.7706 EKtot = 78408.0771 EPtot = -396404.8477 BOND = 1409.0497 ANGLE = 3685.1168 DIHED = 5410.0809 1-4 NB = 1784.0126 1-4 EEL = 24329.5004 VDWAALS = 53444.6571 EELEC = -486467.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 380631.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317996.8296 EKtot = 78023.8700 EPtot = -396020.6996 BOND = 1439.6038 ANGLE = 3738.4860 DIHED = 5414.4850 1-4 NB = 1748.9524 1-4 EEL = 24253.1145 VDWAALS = 52507.3052 EELEC = -485122.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 380632.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317996.9597 EKtot = 78311.8865 EPtot = -396308.8463 BOND = 1394.3369 ANGLE = 3742.0477 DIHED = 5358.1271 1-4 NB = 1764.3223 1-4 EEL = 24375.3553 VDWAALS = 52111.9355 EELEC = -485054.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 380633.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.0401 EKtot = 78055.8568 EPtot = -396052.8969 BOND = 1398.5546 ANGLE = 3690.1460 DIHED = 5460.0362 1-4 NB = 1787.9761 1-4 EEL = 24379.3635 VDWAALS = 52837.3845 EELEC = -485606.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 380634.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317996.7295 EKtot = 78379.3083 EPtot = -396376.0379 BOND = 1468.8042 ANGLE = 3792.5757 DIHED = 5375.5479 1-4 NB = 1753.9037 1-4 EEL = 24279.1463 VDWAALS = 52153.4483 EELEC = -485199.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 380635.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -317996.8036 EKtot = 77855.6288 EPtot = -395852.4324 BOND = 1452.9323 ANGLE = 3717.9944 DIHED = 5344.0354 1-4 NB = 1782.3021 1-4 EEL = 24350.8019 VDWAALS = 52392.9096 EELEC = -484893.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 380636.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317997.3313 EKtot = 77970.5444 EPtot = -395967.8757 BOND = 1399.0850 ANGLE = 3786.6738 DIHED = 5404.9822 1-4 NB = 1778.9023 1-4 EEL = 24339.9262 VDWAALS = 52735.9412 EELEC = -485413.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 380637.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317996.8788 EKtot = 78041.0623 EPtot = -396037.9412 BOND = 1426.1006 ANGLE = 3741.1509 DIHED = 5377.6869 1-4 NB = 1782.5603 1-4 EEL = 24347.0680 VDWAALS = 52653.4857 EELEC = -485365.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 380638.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317997.1795 EKtot = 78308.4733 EPtot = -396305.6528 BOND = 1386.9310 ANGLE = 3813.3281 DIHED = 5341.2981 1-4 NB = 1760.9186 1-4 EEL = 24359.0691 VDWAALS = 52955.0424 EELEC = -485922.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 380639.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317997.8749 EKtot = 78292.0178 EPtot = -396289.8927 BOND = 1458.8266 ANGLE = 3783.4802 DIHED = 5376.5559 1-4 NB = 1779.4330 1-4 EEL = 24311.0872 VDWAALS = 52046.0883 EELEC = -485045.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 380640.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317997.0423 EKtot = 78232.2060 EPtot = -396229.2482 BOND = 1448.7071 ANGLE = 3758.9042 DIHED = 5384.5845 1-4 NB = 1803.0474 1-4 EEL = 24371.2708 VDWAALS = 52439.6837 EELEC = -485435.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 380641.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317996.7280 EKtot = 77972.4686 EPtot = -395969.1965 BOND = 1424.4863 ANGLE = 3777.1448 DIHED = 5354.9322 1-4 NB = 1792.2993 1-4 EEL = 24386.6362 VDWAALS = 51669.0807 EELEC = -484373.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 380642.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -317998.6955 EKtot = 78427.7403 EPtot = -396426.4358 BOND = 1432.9201 ANGLE = 3694.7754 DIHED = 5397.5110 1-4 NB = 1808.6607 1-4 EEL = 24327.8522 VDWAALS = 52554.1138 EELEC = -485642.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 380643.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317997.8008 EKtot = 78061.6510 EPtot = -396059.4518 BOND = 1376.7047 ANGLE = 3747.9347 DIHED = 5386.5449 1-4 NB = 1782.7117 1-4 EEL = 24416.5703 VDWAALS = 52643.0587 EELEC = -485412.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 380644.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317995.2998 EKtot = 78107.1855 EPtot = -396102.4854 BOND = 1429.8697 ANGLE = 3807.4023 DIHED = 5382.0218 1-4 NB = 1787.9999 1-4 EEL = 24375.8249 VDWAALS = 52180.5748 EELEC = -485066.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 380645.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317997.8799 EKtot = 78131.6661 EPtot = -396129.5459 BOND = 1440.9960 ANGLE = 3711.3274 DIHED = 5384.7218 1-4 NB = 1780.5900 1-4 EEL = 24345.7352 VDWAALS = 51937.4487 EELEC = -484730.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 380646.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317996.9060 EKtot = 78242.3172 EPtot = -396239.2232 BOND = 1448.3754 ANGLE = 3739.8327 DIHED = 5408.5674 1-4 NB = 1780.5411 1-4 EEL = 24393.3819 VDWAALS = 52687.0607 EELEC = -485696.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 380647.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317997.9079 EKtot = 78259.5368 EPtot = -396257.4448 BOND = 1446.8839 ANGLE = 3659.1034 DIHED = 5382.6717 1-4 NB = 1775.8937 1-4 EEL = 24411.2403 VDWAALS = 52374.9807 EELEC = -485308.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 380648.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.5041 EKtot = 78098.6396 EPtot = -396095.1437 BOND = 1471.0225 ANGLE = 3729.3882 DIHED = 5368.5927 1-4 NB = 1798.8093 1-4 EEL = 24369.9693 VDWAALS = 52367.1815 EELEC = -485200.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 380649.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317996.6418 EKtot = 77889.4799 EPtot = -395886.1217 BOND = 1460.8716 ANGLE = 3672.9470 DIHED = 5390.2245 1-4 NB = 1771.1616 1-4 EEL = 24368.4205 VDWAALS = 52023.6440 EELEC = -484573.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 380650.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.9375 EKtot = 78241.7764 EPtot = -396239.7139 BOND = 1400.0899 ANGLE = 3670.1123 DIHED = 5395.8552 1-4 NB = 1777.3091 1-4 EEL = 24374.0173 VDWAALS = 52381.6791 EELEC = -485238.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 380651.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317997.1264 EKtot = 78183.7205 EPtot = -396180.8470 BOND = 1414.9298 ANGLE = 3816.1622 DIHED = 5388.7468 1-4 NB = 1796.4049 1-4 EEL = 24341.4985 VDWAALS = 52328.8072 EELEC = -485267.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 380652.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -317996.8998 EKtot = 78429.8998 EPtot = -396426.7996 BOND = 1455.8386 ANGLE = 3709.3614 DIHED = 5416.2237 1-4 NB = 1771.8784 1-4 EEL = 24375.3502 VDWAALS = 52583.6820 EELEC = -485739.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 380653.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -317997.1743 EKtot = 77934.8098 EPtot = -395931.9841 BOND = 1418.8566 ANGLE = 3759.5368 DIHED = 5338.3010 1-4 NB = 1798.0641 1-4 EEL = 24396.1407 VDWAALS = 51786.9937 EELEC = -484429.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 380654.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317997.6716 EKtot = 78300.3673 EPtot = -396298.0390 BOND = 1413.9734 ANGLE = 3775.5145 DIHED = 5384.0611 1-4 NB = 1805.5340 1-4 EEL = 24366.5407 VDWAALS = 52228.4204 EELEC = -485272.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 380655.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.7529 EKtot = 78217.5993 EPtot = -396215.3522 BOND = 1448.9932 ANGLE = 3793.4110 DIHED = 5339.3795 1-4 NB = 1773.1447 1-4 EEL = 24292.4548 VDWAALS = 52241.5782 EELEC = -485104.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 380656.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317997.2857 EKtot = 78265.0897 EPtot = -396262.3754 BOND = 1449.0644 ANGLE = 3683.8327 DIHED = 5335.3666 1-4 NB = 1802.0088 1-4 EEL = 24355.5942 VDWAALS = 52310.1518 EELEC = -485198.3940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 380657.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.1098 EKtot = 78236.2091 EPtot = -396233.3189 BOND = 1389.1850 ANGLE = 3734.6844 DIHED = 5378.3850 1-4 NB = 1772.6174 1-4 EEL = 24342.4823 VDWAALS = 52559.5314 EELEC = -485410.2044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 380658.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317995.7842 EKtot = 78256.4477 EPtot = -396252.2319 BOND = 1406.5145 ANGLE = 3806.1367 DIHED = 5347.4158 1-4 NB = 1768.5464 1-4 EEL = 24299.4257 VDWAALS = 52736.9154 EELEC = -485617.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 380659.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317997.6393 EKtot = 78299.6380 EPtot = -396297.2773 BOND = 1399.5254 ANGLE = 3710.8013 DIHED = 5357.3127 1-4 NB = 1798.8952 1-4 EEL = 24364.4979 VDWAALS = 52434.3002 EELEC = -485362.6101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 380660.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -317995.5300 EKtot = 77773.4063 EPtot = -395768.9363 BOND = 1420.2259 ANGLE = 3695.1017 DIHED = 5359.1765 1-4 NB = 1808.4452 1-4 EEL = 24399.8873 VDWAALS = 52640.6192 EELEC = -485092.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 380661.000 TEMP(K) = 299.75 PRESS = 0.0 Etot = -317995.2826 EKtot = 77633.0883 EPtot = -395628.3710 BOND = 1441.5051 ANGLE = 3687.1961 DIHED = 5341.8040 1-4 NB = 1759.5079 1-4 EEL = 24332.8728 VDWAALS = 51894.7932 EELEC = -484086.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 380662.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317996.2037 EKtot = 77905.9997 EPtot = -395902.2033 BOND = 1346.2189 ANGLE = 3774.0691 DIHED = 5388.5169 1-4 NB = 1791.7154 1-4 EEL = 24414.5654 VDWAALS = 52424.4113 EELEC = -485041.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 380663.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.4067 EKtot = 78220.7928 EPtot = -396218.1995 BOND = 1372.9942 ANGLE = 3739.3387 DIHED = 5355.9661 1-4 NB = 1763.9351 1-4 EEL = 24331.6077 VDWAALS = 52385.1283 EELEC = -485167.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 380664.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317995.8847 EKtot = 78436.1493 EPtot = -396432.0340 BOND = 1418.0008 ANGLE = 3758.8765 DIHED = 5340.6507 1-4 NB = 1776.1234 1-4 EEL = 24335.7236 VDWAALS = 52591.5562 EELEC = -485652.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 380665.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317997.8055 EKtot = 78169.2327 EPtot = -396167.0382 BOND = 1445.7076 ANGLE = 3691.5827 DIHED = 5345.2365 1-4 NB = 1777.3924 1-4 EEL = 24313.1875 VDWAALS = 52883.8737 EELEC = -485624.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 380666.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317999.0494 EKtot = 78323.1043 EPtot = -396322.1537 BOND = 1454.2774 ANGLE = 3654.7643 DIHED = 5358.2766 1-4 NB = 1766.6652 1-4 EEL = 24335.3529 VDWAALS = 52781.9748 EELEC = -485673.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 380667.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317997.2114 EKtot = 78120.8510 EPtot = -396118.0624 BOND = 1398.9844 ANGLE = 3773.2905 DIHED = 5339.5899 1-4 NB = 1788.5775 1-4 EEL = 24343.4501 VDWAALS = 52140.8454 EELEC = -484902.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 380668.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317996.7613 EKtot = 78241.1908 EPtot = -396237.9521 BOND = 1391.0387 ANGLE = 3741.4772 DIHED = 5338.1820 1-4 NB = 1758.6740 1-4 EEL = 24370.3993 VDWAALS = 52843.4083 EELEC = -485681.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 380669.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317996.4538 EKtot = 78083.0149 EPtot = -396079.4687 BOND = 1405.5556 ANGLE = 3725.1241 DIHED = 5382.6981 1-4 NB = 1764.6082 1-4 EEL = 24318.7958 VDWAALS = 52171.6124 EELEC = -484847.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 380670.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317996.9541 EKtot = 78306.8745 EPtot = -396303.8286 BOND = 1394.3286 ANGLE = 3700.0669 DIHED = 5353.7942 1-4 NB = 1797.7202 1-4 EEL = 24367.9997 VDWAALS = 52309.2649 EELEC = -485227.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 380671.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317999.3676 EKtot = 78286.1678 EPtot = -396285.5354 BOND = 1401.6995 ANGLE = 3625.4223 DIHED = 5383.7276 1-4 NB = 1793.9762 1-4 EEL = 24426.6610 VDWAALS = 51837.6192 EELEC = -484754.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 380672.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317997.5368 EKtot = 78175.7445 EPtot = -396173.2813 BOND = 1368.0796 ANGLE = 3708.9804 DIHED = 5350.6488 1-4 NB = 1766.4031 1-4 EEL = 24369.0688 VDWAALS = 52178.0057 EELEC = -484914.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 380673.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -317998.8858 EKtot = 77896.7625 EPtot = -395895.6483 BOND = 1362.6549 ANGLE = 3676.6101 DIHED = 5392.5346 1-4 NB = 1794.1642 1-4 EEL = 24358.5347 VDWAALS = 52293.6156 EELEC = -484773.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 380674.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317997.7054 EKtot = 78151.3052 EPtot = -396149.0106 BOND = 1409.3813 ANGLE = 3666.4018 DIHED = 5384.9923 1-4 NB = 1779.6083 1-4 EEL = 24326.1501 VDWAALS = 53034.7340 EELEC = -485750.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 380675.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317999.4869 EKtot = 78120.1764 EPtot = -396119.6633 BOND = 1407.7392 ANGLE = 3697.0346 DIHED = 5437.9141 1-4 NB = 1755.5542 1-4 EEL = 24341.3115 VDWAALS = 51905.1803 EELEC = -484664.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 380676.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -317998.2277 EKtot = 78445.6981 EPtot = -396443.9257 BOND = 1454.3520 ANGLE = 3717.8630 DIHED = 5366.0465 1-4 NB = 1814.2200 1-4 EEL = 24387.7570 VDWAALS = 52814.9076 EELEC = -485999.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 380677.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -317996.9361 EKtot = 78546.3102 EPtot = -396543.2463 BOND = 1404.2634 ANGLE = 3723.3411 DIHED = 5388.5071 1-4 NB = 1779.6073 1-4 EEL = 24356.1949 VDWAALS = 52318.2908 EELEC = -485513.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 380678.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -317997.9803 EKtot = 78363.5471 EPtot = -396361.5274 BOND = 1315.8997 ANGLE = 3687.9547 DIHED = 5380.9795 1-4 NB = 1808.4968 1-4 EEL = 24348.0141 VDWAALS = 52999.5776 EELEC = -485902.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 380679.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -317996.3295 EKtot = 77986.1675 EPtot = -395982.4970 BOND = 1421.9784 ANGLE = 3677.1365 DIHED = 5398.0842 1-4 NB = 1796.9508 1-4 EEL = 24364.8237 VDWAALS = 52234.9936 EELEC = -484876.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 380680.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317998.8604 EKtot = 78191.7290 EPtot = -396190.5895 BOND = 1397.4065 ANGLE = 3655.0140 DIHED = 5345.7457 1-4 NB = 1794.5484 1-4 EEL = 24392.7359 VDWAALS = 52630.3207 EELEC = -485406.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 380681.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -317998.6983 EKtot = 78447.2138 EPtot = -396445.9121 BOND = 1412.7548 ANGLE = 3733.4211 DIHED = 5356.4618 1-4 NB = 1814.6869 1-4 EEL = 24333.6643 VDWAALS = 52880.9407 EELEC = -485977.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 380682.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317997.7857 EKtot = 78308.0747 EPtot = -396305.8604 BOND = 1462.3921 ANGLE = 3739.2439 DIHED = 5375.1152 1-4 NB = 1788.3097 1-4 EEL = 24323.5629 VDWAALS = 51943.7230 EELEC = -484938.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 380683.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317995.4539 EKtot = 78013.0294 EPtot = -396008.4833 BOND = 1378.3727 ANGLE = 3774.2367 DIHED = 5368.7010 1-4 NB = 1772.6107 1-4 EEL = 24360.4042 VDWAALS = 52575.3826 EELEC = -485238.1911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 380684.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -317996.7234 EKtot = 78430.4457 EPtot = -396427.1691 BOND = 1389.4280 ANGLE = 3661.2352 DIHED = 5412.8873 1-4 NB = 1777.9154 1-4 EEL = 24306.3581 VDWAALS = 51972.2942 EELEC = -484947.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 380685.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317996.7928 EKtot = 78128.1049 EPtot = -396124.8977 BOND = 1418.5026 ANGLE = 3694.4676 DIHED = 5346.1967 1-4 NB = 1765.7705 1-4 EEL = 24400.9017 VDWAALS = 52062.3162 EELEC = -484813.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 380686.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317997.4532 EKtot = 77871.5808 EPtot = -395869.0340 BOND = 1433.7323 ANGLE = 3710.5830 DIHED = 5408.0815 1-4 NB = 1775.5508 1-4 EEL = 24333.3141 VDWAALS = 52171.4244 EELEC = -484701.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 380687.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317996.9482 EKtot = 78044.2405 EPtot = -396041.1888 BOND = 1415.8815 ANGLE = 3672.6411 DIHED = 5382.0292 1-4 NB = 1812.8873 1-4 EEL = 24366.8615 VDWAALS = 52373.7653 EELEC = -485065.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 380688.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317995.9601 EKtot = 78158.5638 EPtot = -396154.5239 BOND = 1393.2066 ANGLE = 3737.8553 DIHED = 5368.0957 1-4 NB = 1778.9349 1-4 EEL = 24368.2521 VDWAALS = 52639.8483 EELEC = -485440.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 380689.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -317997.5670 EKtot = 78526.5488 EPtot = -396524.1158 BOND = 1361.6052 ANGLE = 3692.8320 DIHED = 5399.0135 1-4 NB = 1787.7010 1-4 EEL = 24329.8561 VDWAALS = 52481.2320 EELEC = -485576.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 380690.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317997.0506 EKtot = 77839.4316 EPtot = -395836.4822 BOND = 1457.1323 ANGLE = 3679.3220 DIHED = 5332.4192 1-4 NB = 1812.1948 1-4 EEL = 24359.0093 VDWAALS = 52345.2592 EELEC = -484821.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 380691.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.5588 EKtot = 78049.5580 EPtot = -396047.1167 BOND = 1411.6398 ANGLE = 3700.4779 DIHED = 5401.0440 1-4 NB = 1798.3489 1-4 EEL = 24418.6554 VDWAALS = 52503.4427 EELEC = -485280.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 380692.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317997.9985 EKtot = 78370.4498 EPtot = -396368.4483 BOND = 1452.4965 ANGLE = 3640.0817 DIHED = 5407.9155 1-4 NB = 1792.5551 1-4 EEL = 24363.0627 VDWAALS = 52900.0468 EELEC = -485924.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 380693.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.6267 EKtot = 78189.7609 EPtot = -396187.3876 BOND = 1468.0766 ANGLE = 3684.9040 DIHED = 5370.9585 1-4 NB = 1801.2515 1-4 EEL = 24338.0378 VDWAALS = 52302.5150 EELEC = -485153.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 380694.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.0167 EKtot = 78216.8032 EPtot = -396214.8200 BOND = 1368.5047 ANGLE = 3768.2115 DIHED = 5368.4053 1-4 NB = 1811.8437 1-4 EEL = 24351.6174 VDWAALS = 52773.7564 EELEC = -485657.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 380695.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.7327 EKtot = 78216.9575 EPtot = -396214.6902 BOND = 1432.5967 ANGLE = 3608.1314 DIHED = 5368.6481 1-4 NB = 1813.4553 1-4 EEL = 24374.5943 VDWAALS = 52180.0420 EELEC = -484992.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 380696.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317996.7621 EKtot = 77968.3058 EPtot = -395965.0679 BOND = 1462.6307 ANGLE = 3714.0086 DIHED = 5357.5884 1-4 NB = 1779.9186 1-4 EEL = 24361.2822 VDWAALS = 52136.4301 EELEC = -484776.9266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 380697.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317998.7077 EKtot = 78159.5676 EPtot = -396158.2753 BOND = 1378.0273 ANGLE = 3748.2476 DIHED = 5335.0120 1-4 NB = 1811.2207 1-4 EEL = 24385.1172 VDWAALS = 52645.3414 EELEC = -485461.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 380698.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.3562 EKtot = 78216.6631 EPtot = -396215.0193 BOND = 1362.2082 ANGLE = 3728.1448 DIHED = 5398.7637 1-4 NB = 1779.7249 1-4 EEL = 24365.7697 VDWAALS = 51871.1116 EELEC = -484720.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 380699.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317997.3041 EKtot = 78099.6492 EPtot = -396096.9533 BOND = 1423.0949 ANGLE = 3731.7273 DIHED = 5400.7510 1-4 NB = 1783.5158 1-4 EEL = 24378.6865 VDWAALS = 51783.2589 EELEC = -484597.9877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 380700.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317998.7121 EKtot = 78095.0157 EPtot = -396093.7278 BOND = 1345.8527 ANGLE = 3682.7405 DIHED = 5408.2621 1-4 NB = 1768.3351 1-4 EEL = 24295.9030 VDWAALS = 52343.4391 EELEC = -484938.2603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 380701.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317997.6639 EKtot = 78202.6747 EPtot = -396200.3386 BOND = 1407.6570 ANGLE = 3741.8264 DIHED = 5345.7728 1-4 NB = 1764.6925 1-4 EEL = 24365.3550 VDWAALS = 52335.4809 EELEC = -485161.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 380702.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317996.8644 EKtot = 77965.1652 EPtot = -395962.0296 BOND = 1392.2437 ANGLE = 3670.3723 DIHED = 5354.1948 1-4 NB = 1765.3954 1-4 EEL = 24379.9949 VDWAALS = 52155.2502 EELEC = -484679.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 380703.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317999.4122 EKtot = 78244.5815 EPtot = -396243.9938 BOND = 1382.8700 ANGLE = 3764.1113 DIHED = 5364.6490 1-4 NB = 1797.7517 1-4 EEL = 24380.6109 VDWAALS = 53161.5633 EELEC = -486095.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 380704.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317998.7018 EKtot = 78066.5840 EPtot = -396065.2859 BOND = 1399.8121 ANGLE = 3633.8744 DIHED = 5353.6529 1-4 NB = 1798.8841 1-4 EEL = 24379.7714 VDWAALS = 51808.3122 EELEC = -484439.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 380705.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317996.3694 EKtot = 78327.8518 EPtot = -396324.2212 BOND = 1391.2961 ANGLE = 3686.5680 DIHED = 5340.2052 1-4 NB = 1796.9216 1-4 EEL = 24381.3400 VDWAALS = 52037.8875 EELEC = -484958.4397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 380706.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.2755 EKtot = 78250.4835 EPtot = -396247.7590 BOND = 1330.6827 ANGLE = 3753.6054 DIHED = 5330.8162 1-4 NB = 1810.9988 1-4 EEL = 24385.3074 VDWAALS = 52383.4543 EELEC = -485242.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 380707.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317997.1276 EKtot = 78170.8507 EPtot = -396167.9782 BOND = 1379.6707 ANGLE = 3720.4070 DIHED = 5369.4821 1-4 NB = 1775.1979 1-4 EEL = 24408.1577 VDWAALS = 52669.9162 EELEC = -485490.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 380708.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317995.7022 EKtot = 77839.7043 EPtot = -395835.4065 BOND = 1370.0904 ANGLE = 3692.6582 DIHED = 5384.1741 1-4 NB = 1812.0788 1-4 EEL = 24397.2440 VDWAALS = 52878.0892 EELEC = -485369.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 380709.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317997.8621 EKtot = 77996.9030 EPtot = -395994.7652 BOND = 1380.8959 ANGLE = 3645.2965 DIHED = 5416.4974 1-4 NB = 1792.6846 1-4 EEL = 24355.6486 VDWAALS = 52436.5639 EELEC = -485022.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 380710.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317995.3826 EKtot = 77964.9256 EPtot = -395960.3082 BOND = 1436.0240 ANGLE = 3703.9274 DIHED = 5375.3072 1-4 NB = 1796.6200 1-4 EEL = 24290.6396 VDWAALS = 52462.1723 EELEC = -485024.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 380711.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317997.9908 EKtot = 77905.9433 EPtot = -395903.9341 BOND = 1377.1626 ANGLE = 3690.2108 DIHED = 5391.7845 1-4 NB = 1785.8588 1-4 EEL = 24336.8490 VDWAALS = 52109.1612 EELEC = -484594.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 380712.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317999.3513 EKtot = 78177.2669 EPtot = -396176.6181 BOND = 1316.9989 ANGLE = 3710.4430 DIHED = 5383.4626 1-4 NB = 1826.1120 1-4 EEL = 24416.7431 VDWAALS = 52183.5477 EELEC = -485013.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 380713.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317997.1940 EKtot = 78066.5314 EPtot = -396063.7254 BOND = 1436.2211 ANGLE = 3738.3876 DIHED = 5339.5776 1-4 NB = 1767.2393 1-4 EEL = 24308.3787 VDWAALS = 52120.0627 EELEC = -484773.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 380714.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317997.0410 EKtot = 78290.4986 EPtot = -396287.5396 BOND = 1439.1939 ANGLE = 3666.7831 DIHED = 5373.9157 1-4 NB = 1769.1947 1-4 EEL = 24254.6954 VDWAALS = 52720.0764 EELEC = -485511.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 380715.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317997.9284 EKtot = 78298.9571 EPtot = -396296.8855 BOND = 1395.8672 ANGLE = 3700.5785 DIHED = 5348.1847 1-4 NB = 1802.2081 1-4 EEL = 24270.4225 VDWAALS = 52522.2588 EELEC = -485336.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 380716.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317996.8070 EKtot = 78036.9096 EPtot = -396033.7166 BOND = 1420.3510 ANGLE = 3676.4312 DIHED = 5396.1670 1-4 NB = 1770.3724 1-4 EEL = 24313.3718 VDWAALS = 52044.6875 EELEC = -484655.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3730E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 380717.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317997.2728 EKtot = 78225.7904 EPtot = -396223.0632 BOND = 1392.6292 ANGLE = 3627.3146 DIHED = 5406.1079 1-4 NB = 1820.0268 1-4 EEL = 24384.0311 VDWAALS = 52416.8746 EELEC = -485270.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 380718.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317997.3269 EKtot = 78296.3189 EPtot = -396293.6458 BOND = 1309.1039 ANGLE = 3663.0331 DIHED = 5399.1760 1-4 NB = 1824.7953 1-4 EEL = 24413.8401 VDWAALS = 52397.0651 EELEC = -485300.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 380719.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317996.3213 EKtot = 78032.4979 EPtot = -396028.8192 BOND = 1402.2233 ANGLE = 3734.6196 DIHED = 5381.4272 1-4 NB = 1791.2441 1-4 EEL = 24333.7049 VDWAALS = 52257.2038 EELEC = -484929.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 380720.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317995.8953 EKtot = 78091.2152 EPtot = -396087.1105 BOND = 1407.3269 ANGLE = 3720.0367 DIHED = 5382.7257 1-4 NB = 1818.8408 1-4 EEL = 24344.3402 VDWAALS = 52478.4723 EELEC = -485238.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 380721.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.1840 EKtot = 78214.5087 EPtot = -396211.6927 BOND = 1386.4992 ANGLE = 3703.6263 DIHED = 5391.5006 1-4 NB = 1792.9109 1-4 EEL = 24376.0146 VDWAALS = 52570.9435 EELEC = -485433.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 380722.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -317995.4410 EKtot = 77984.6872 EPtot = -395980.1282 BOND = 1367.2601 ANGLE = 3754.3044 DIHED = 5374.0053 1-4 NB = 1772.0600 1-4 EEL = 24415.4511 VDWAALS = 52842.1590 EELEC = -485505.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6304E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 380723.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317997.4574 EKtot = 78185.9126 EPtot = -396183.3700 BOND = 1361.0530 ANGLE = 3645.2067 DIHED = 5420.1768 1-4 NB = 1805.5791 1-4 EEL = 24362.7953 VDWAALS = 52598.8322 EELEC = -485377.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 380724.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317997.2856 EKtot = 78175.0286 EPtot = -396172.3142 BOND = 1394.2972 ANGLE = 3678.6028 DIHED = 5341.5252 1-4 NB = 1806.4657 1-4 EEL = 24371.6955 VDWAALS = 52484.9450 EELEC = -485249.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 380725.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.5668 EKtot = 78145.0993 EPtot = -396141.6661 BOND = 1418.9908 ANGLE = 3590.3361 DIHED = 5365.9899 1-4 NB = 1795.5994 1-4 EEL = 24383.0149 VDWAALS = 52088.4092 EELEC = -484784.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 380726.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -317996.2089 EKtot = 77780.6341 EPtot = -395776.8430 BOND = 1457.7132 ANGLE = 3647.7504 DIHED = 5361.8488 1-4 NB = 1787.7262 1-4 EEL = 24376.2921 VDWAALS = 52344.7864 EELEC = -484752.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 380727.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317997.5772 EKtot = 78121.3303 EPtot = -396118.9076 BOND = 1395.9394 ANGLE = 3657.3480 DIHED = 5383.7505 1-4 NB = 1780.6420 1-4 EEL = 24378.0129 VDWAALS = 52283.3824 EELEC = -484997.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 380728.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317998.0440 EKtot = 78196.8430 EPtot = -396194.8870 BOND = 1386.8995 ANGLE = 3685.8268 DIHED = 5383.2099 1-4 NB = 1808.3086 1-4 EEL = 24408.7275 VDWAALS = 52460.8825 EELEC = -485328.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 380729.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -317995.8899 EKtot = 77739.2121 EPtot = -395735.1020 BOND = 1400.2668 ANGLE = 3678.4261 DIHED = 5337.3732 1-4 NB = 1796.3268 1-4 EEL = 24373.4325 VDWAALS = 52673.8967 EELEC = -484994.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 380730.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -317997.2087 EKtot = 78480.8677 EPtot = -396478.0764 BOND = 1356.0375 ANGLE = 3654.3041 DIHED = 5375.4758 1-4 NB = 1813.2403 1-4 EEL = 24428.5511 VDWAALS = 52764.9833 EELEC = -485870.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 380731.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -317996.6817 EKtot = 77948.8438 EPtot = -395945.5256 BOND = 1419.8523 ANGLE = 3642.6118 DIHED = 5380.7360 1-4 NB = 1765.7630 1-4 EEL = 24374.0375 VDWAALS = 52488.2222 EELEC = -485016.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 380732.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317997.1227 EKtot = 77977.1277 EPtot = -395974.2504 BOND = 1354.9925 ANGLE = 3620.2869 DIHED = 5419.2855 1-4 NB = 1776.5555 1-4 EEL = 24335.7538 VDWAALS = 52759.7372 EELEC = -485240.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 380733.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317996.0556 EKtot = 78175.1482 EPtot = -396171.2038 BOND = 1391.5174 ANGLE = 3653.1223 DIHED = 5399.6237 1-4 NB = 1787.1759 1-4 EEL = 24342.2216 VDWAALS = 52336.7305 EELEC = -485081.5953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 380734.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317998.2309 EKtot = 78158.2961 EPtot = -396156.5269 BOND = 1364.2728 ANGLE = 3719.6764 DIHED = 5376.0239 1-4 NB = 1787.1873 1-4 EEL = 24359.4423 VDWAALS = 52560.4731 EELEC = -485323.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 380735.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317999.3059 EKtot = 78297.3439 EPtot = -396296.6498 BOND = 1339.4550 ANGLE = 3689.6056 DIHED = 5403.8474 1-4 NB = 1770.3124 1-4 EEL = 24357.1233 VDWAALS = 51990.4564 EELEC = -484847.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 380736.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317996.7741 EKtot = 78378.7372 EPtot = -396375.5113 BOND = 1360.1461 ANGLE = 3700.9717 DIHED = 5393.4245 1-4 NB = 1778.5532 1-4 EEL = 24393.3389 VDWAALS = 52008.5819 EELEC = -485010.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 380737.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317996.3070 EKtot = 78072.6686 EPtot = -396068.9756 BOND = 1422.1430 ANGLE = 3693.8669 DIHED = 5392.2704 1-4 NB = 1780.4684 1-4 EEL = 24372.3190 VDWAALS = 52099.8911 EELEC = -484829.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 380738.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317997.1532 EKtot = 78313.2319 EPtot = -396310.3851 BOND = 1453.5633 ANGLE = 3698.9485 DIHED = 5414.9110 1-4 NB = 1767.2140 1-4 EEL = 24383.5408 VDWAALS = 52527.3732 EELEC = -485555.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 380739.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317998.8685 EKtot = 78128.5047 EPtot = -396127.3732 BOND = 1396.0222 ANGLE = 3608.6315 DIHED = 5387.8921 1-4 NB = 1808.8470 1-4 EEL = 24446.1237 VDWAALS = 52756.5647 EELEC = -485531.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 380740.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.5971 EKtot = 78213.0263 EPtot = -396210.6234 BOND = 1424.9105 ANGLE = 3677.8455 DIHED = 5402.7270 1-4 NB = 1807.6336 1-4 EEL = 24341.1125 VDWAALS = 52154.7585 EELEC = -485019.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 380741.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317997.5049 EKtot = 78027.1901 EPtot = -396024.6949 BOND = 1377.5399 ANGLE = 3658.2756 DIHED = 5399.4316 1-4 NB = 1786.8925 1-4 EEL = 24382.9986 VDWAALS = 52689.6895 EELEC = -485319.5225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 380742.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.1372 EKtot = 78211.2136 EPtot = -396209.3509 BOND = 1351.5545 ANGLE = 3647.0270 DIHED = 5409.7203 1-4 NB = 1819.2627 1-4 EEL = 24372.2632 VDWAALS = 52561.9390 EELEC = -485371.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 380743.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -317995.7448 EKtot = 78431.5107 EPtot = -396427.2554 BOND = 1391.7620 ANGLE = 3725.3916 DIHED = 5378.9520 1-4 NB = 1803.3525 1-4 EEL = 24366.9189 VDWAALS = 52388.4947 EELEC = -485482.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 380744.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317996.6808 EKtot = 78010.3598 EPtot = -396007.0406 BOND = 1303.9537 ANGLE = 3727.4840 DIHED = 5367.8160 1-4 NB = 1817.9869 1-4 EEL = 24400.5043 VDWAALS = 52581.0956 EELEC = -485205.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 380745.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317997.2203 EKtot = 78042.8304 EPtot = -396040.0507 BOND = 1389.4244 ANGLE = 3659.1276 DIHED = 5413.6204 1-4 NB = 1776.6518 1-4 EEL = 24401.8820 VDWAALS = 52628.1871 EELEC = -485308.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 380746.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.6623 EKtot = 78122.6913 EPtot = -396120.3536 BOND = 1334.7797 ANGLE = 3690.2500 DIHED = 5340.4799 1-4 NB = 1799.0927 1-4 EEL = 24397.3594 VDWAALS = 52996.2441 EELEC = -485678.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 380747.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.4026 EKtot = 78022.9488 EPtot = -396019.3514 BOND = 1418.2811 ANGLE = 3696.4878 DIHED = 5365.7837 1-4 NB = 1784.0070 1-4 EEL = 24276.4343 VDWAALS = 52745.9337 EELEC = -485306.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 380748.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317997.6751 EKtot = 78298.3712 EPtot = -396296.0463 BOND = 1391.8594 ANGLE = 3712.6539 DIHED = 5353.8611 1-4 NB = 1769.8706 1-4 EEL = 24335.1369 VDWAALS = 52672.0282 EELEC = -485531.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 380749.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317998.4017 EKtot = 78263.1842 EPtot = -396261.5859 BOND = 1373.4136 ANGLE = 3683.7494 DIHED = 5409.4372 1-4 NB = 1791.1256 1-4 EEL = 24389.3455 VDWAALS = 52979.7776 EELEC = -485888.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 380750.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317997.4149 EKtot = 78156.2825 EPtot = -396153.6974 BOND = 1390.4435 ANGLE = 3729.2653 DIHED = 5416.9389 1-4 NB = 1780.1775 1-4 EEL = 24395.7159 VDWAALS = 52184.8883 EELEC = -485051.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 380751.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.3253 EKtot = 78105.5392 EPtot = -396102.8644 BOND = 1351.5624 ANGLE = 3775.2559 DIHED = 5373.6791 1-4 NB = 1794.5160 1-4 EEL = 24311.0616 VDWAALS = 52654.9026 EELEC = -485363.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 380752.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317996.0139 EKtot = 78130.1608 EPtot = -396126.1747 BOND = 1377.8626 ANGLE = 3722.4781 DIHED = 5371.5031 1-4 NB = 1779.5993 1-4 EEL = 24325.6832 VDWAALS = 52768.0101 EELEC = -485471.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 380753.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -317995.5111 EKtot = 77899.3233 EPtot = -395894.8345 BOND = 1451.2936 ANGLE = 3727.6643 DIHED = 5390.7537 1-4 NB = 1817.5512 1-4 EEL = 24349.2571 VDWAALS = 52024.9652 EELEC = -484656.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 380754.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317996.8982 EKtot = 78061.9963 EPtot = -396058.8945 BOND = 1366.0037 ANGLE = 3741.5446 DIHED = 5380.7007 1-4 NB = 1794.4494 1-4 EEL = 24342.3960 VDWAALS = 53117.8776 EELEC = -485801.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 380755.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317995.8786 EKtot = 77955.6936 EPtot = -395951.5722 BOND = 1411.4866 ANGLE = 3708.6813 DIHED = 5375.9003 1-4 NB = 1779.5534 1-4 EEL = 24344.4294 VDWAALS = 52199.4733 EELEC = -484771.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 380756.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317996.1233 EKtot = 78125.1676 EPtot = -396121.2909 BOND = 1374.4783 ANGLE = 3643.6195 DIHED = 5371.1307 1-4 NB = 1783.7478 1-4 EEL = 24383.1184 VDWAALS = 52735.0271 EELEC = -485412.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 380757.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317996.9415 EKtot = 78211.9825 EPtot = -396208.9240 BOND = 1395.7633 ANGLE = 3630.4122 DIHED = 5377.7185 1-4 NB = 1775.2201 1-4 EEL = 24425.9759 VDWAALS = 52882.5638 EELEC = -485696.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 380758.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317996.8890 EKtot = 78174.1020 EPtot = -396170.9909 BOND = 1374.9765 ANGLE = 3631.9299 DIHED = 5420.9818 1-4 NB = 1817.4518 1-4 EEL = 24453.3896 VDWAALS = 52252.9083 EELEC = -485122.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 380759.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.3251 EKtot = 78250.4199 EPtot = -396247.7451 BOND = 1383.2781 ANGLE = 3573.0900 DIHED = 5397.2979 1-4 NB = 1819.9850 1-4 EEL = 24463.2071 VDWAALS = 51777.9105 EELEC = -484662.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 380760.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317997.1538 EKtot = 78171.3410 EPtot = -396168.4948 BOND = 1357.4917 ANGLE = 3719.8190 DIHED = 5405.5048 1-4 NB = 1813.3964 1-4 EEL = 24385.2237 VDWAALS = 52599.2724 EELEC = -485449.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 380761.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -317998.0379 EKtot = 78429.3723 EPtot = -396427.4102 BOND = 1397.1172 ANGLE = 3629.2630 DIHED = 5408.6252 1-4 NB = 1818.3661 1-4 EEL = 24441.1863 VDWAALS = 52788.2645 EELEC = -485910.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 380762.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317995.2350 EKtot = 78023.4223 EPtot = -396018.6573 BOND = 1311.3521 ANGLE = 3684.3097 DIHED = 5417.5129 1-4 NB = 1848.9123 1-4 EEL = 24423.6477 VDWAALS = 52480.3184 EELEC = -485184.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 380763.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317996.2039 EKtot = 78035.8197 EPtot = -396032.0236 BOND = 1395.9873 ANGLE = 3686.9560 DIHED = 5414.2784 1-4 NB = 1779.8345 1-4 EEL = 24340.0094 VDWAALS = 52997.8242 EELEC = -485646.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 380764.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317996.9016 EKtot = 78144.0357 EPtot = -396140.9373 BOND = 1477.2872 ANGLE = 3687.5603 DIHED = 5448.2656 1-4 NB = 1791.8023 1-4 EEL = 24384.8119 VDWAALS = 52198.6702 EELEC = -485129.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 380765.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317997.3906 EKtot = 78308.8521 EPtot = -396306.2426 BOND = 1379.4895 ANGLE = 3741.7043 DIHED = 5401.3843 1-4 NB = 1752.9856 1-4 EEL = 24449.8760 VDWAALS = 52380.0341 EELEC = -485411.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 380766.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317998.3124 EKtot = 78381.7187 EPtot = -396380.0312 BOND = 1382.9748 ANGLE = 3737.9889 DIHED = 5398.1973 1-4 NB = 1798.1244 1-4 EEL = 24368.4453 VDWAALS = 52806.6417 EELEC = -485872.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 380767.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317997.1778 EKtot = 78167.5582 EPtot = -396164.7360 BOND = 1383.7411 ANGLE = 3699.3945 DIHED = 5371.2288 1-4 NB = 1787.8525 1-4 EEL = 24347.0462 VDWAALS = 52572.2425 EELEC = -485326.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 380768.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317995.5545 EKtot = 78058.4177 EPtot = -396053.9722 BOND = 1373.9925 ANGLE = 3718.5440 DIHED = 5380.3521 1-4 NB = 1809.4928 1-4 EEL = 24362.3271 VDWAALS = 51707.6655 EELEC = -484406.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 380769.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317997.6624 EKtot = 78168.9539 EPtot = -396166.6163 BOND = 1393.7313 ANGLE = 3712.0356 DIHED = 5360.0959 1-4 NB = 1793.1267 1-4 EEL = 24346.9992 VDWAALS = 52255.1022 EELEC = -485027.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 380770.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317996.9356 EKtot = 78236.1844 EPtot = -396233.1200 BOND = 1355.1887 ANGLE = 3704.6170 DIHED = 5390.6838 1-4 NB = 1822.9275 1-4 EEL = 24401.6396 VDWAALS = 52835.7479 EELEC = -485743.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 380771.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -317997.2226 EKtot = 77713.4027 EPtot = -395710.6253 BOND = 1413.7366 ANGLE = 3642.1312 DIHED = 5400.0596 1-4 NB = 1784.1843 1-4 EEL = 24404.4077 VDWAALS = 52954.6834 EELEC = -485309.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 380772.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317996.5106 EKtot = 78252.1174 EPtot = -396248.6280 BOND = 1393.6463 ANGLE = 3713.1453 DIHED = 5383.5989 1-4 NB = 1758.2469 1-4 EEL = 24313.5983 VDWAALS = 52545.7133 EELEC = -485356.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 380773.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317995.5754 EKtot = 78053.9959 EPtot = -396049.5714 BOND = 1431.2265 ANGLE = 3718.0280 DIHED = 5383.3804 1-4 NB = 1795.7791 1-4 EEL = 24388.3093 VDWAALS = 52872.6469 EELEC = -485638.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 380774.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317996.4176 EKtot = 77883.0372 EPtot = -395879.4548 BOND = 1405.4088 ANGLE = 3690.0956 DIHED = 5367.1336 1-4 NB = 1823.3223 1-4 EEL = 24476.6997 VDWAALS = 52725.6353 EELEC = -485367.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 380775.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317997.9464 EKtot = 78090.6504 EPtot = -396088.5967 BOND = 1360.6098 ANGLE = 3707.3543 DIHED = 5348.4925 1-4 NB = 1766.1512 1-4 EEL = 24346.5826 VDWAALS = 52640.0732 EELEC = -485257.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 380776.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317996.7436 EKtot = 77987.8625 EPtot = -395984.6061 BOND = 1394.8111 ANGLE = 3646.9691 DIHED = 5402.6117 1-4 NB = 1787.2966 1-4 EEL = 24353.1539 VDWAALS = 52258.6869 EELEC = -484828.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 380777.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317997.1550 EKtot = 78254.4315 EPtot = -396251.5865 BOND = 1356.0354 ANGLE = 3706.8775 DIHED = 5387.6439 1-4 NB = 1800.7944 1-4 EEL = 24362.0217 VDWAALS = 52071.9992 EELEC = -484936.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 380778.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317996.7855 EKtot = 78079.9900 EPtot = -396076.7755 BOND = 1426.6821 ANGLE = 3605.5164 DIHED = 5400.2228 1-4 NB = 1784.5606 1-4 EEL = 24432.3889 VDWAALS = 52136.1969 EELEC = -484862.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4097E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 380779.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317997.7122 EKtot = 78120.3010 EPtot = -396118.0133 BOND = 1399.3529 ANGLE = 3712.5943 DIHED = 5367.6649 1-4 NB = 1774.7893 1-4 EEL = 24364.9656 VDWAALS = 52154.8736 EELEC = -484892.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 380780.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317996.5224 EKtot = 78078.0014 EPtot = -396074.5237 BOND = 1341.5338 ANGLE = 3687.4136 DIHED = 5407.1859 1-4 NB = 1810.9414 1-4 EEL = 24451.8278 VDWAALS = 52190.2218 EELEC = -484963.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 380781.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317995.5366 EKtot = 78213.1353 EPtot = -396208.6719 BOND = 1416.0969 ANGLE = 3683.3228 DIHED = 5346.6935 1-4 NB = 1787.9582 1-4 EEL = 24367.6977 VDWAALS = 52624.9867 EELEC = -485435.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 380782.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317997.3307 EKtot = 78111.6098 EPtot = -396108.9405 BOND = 1398.4512 ANGLE = 3621.0032 DIHED = 5358.9186 1-4 NB = 1805.1545 1-4 EEL = 24400.9068 VDWAALS = 52912.9766 EELEC = -485606.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 380783.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317998.0651 EKtot = 78088.8067 EPtot = -396086.8719 BOND = 1350.4862 ANGLE = 3730.4293 DIHED = 5377.0835 1-4 NB = 1774.4021 1-4 EEL = 24316.3404 VDWAALS = 52239.6970 EELEC = -484875.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 380784.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317996.2278 EKtot = 78313.6490 EPtot = -396309.8768 BOND = 1383.1633 ANGLE = 3701.3914 DIHED = 5324.4558 1-4 NB = 1804.8432 1-4 EEL = 24385.1178 VDWAALS = 52498.6171 EELEC = -485407.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 380785.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317998.2830 EKtot = 78234.5163 EPtot = -396232.7993 BOND = 1383.0310 ANGLE = 3639.1492 DIHED = 5397.0685 1-4 NB = 1816.2552 1-4 EEL = 24367.2850 VDWAALS = 52979.4642 EELEC = -485815.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 380786.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317997.3767 EKtot = 78300.5771 EPtot = -396297.9538 BOND = 1362.3478 ANGLE = 3653.6620 DIHED = 5366.6972 1-4 NB = 1809.6023 1-4 EEL = 24309.4100 VDWAALS = 52448.6811 EELEC = -485248.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 380787.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317995.3175 EKtot = 77886.4720 EPtot = -395881.7895 BOND = 1385.6896 ANGLE = 3725.1263 DIHED = 5401.5135 1-4 NB = 1809.2278 1-4 EEL = 24357.3459 VDWAALS = 52349.6828 EELEC = -484910.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 380788.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317996.5996 EKtot = 78212.7997 EPtot = -396209.3993 BOND = 1408.9736 ANGLE = 3636.5775 DIHED = 5366.6051 1-4 NB = 1804.8798 1-4 EEL = 24473.1537 VDWAALS = 52427.7776 EELEC = -485327.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 380789.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317996.4318 EKtot = 77983.3732 EPtot = -395979.8050 BOND = 1384.3960 ANGLE = 3713.2856 DIHED = 5398.9334 1-4 NB = 1797.4990 1-4 EEL = 24326.5662 VDWAALS = 52364.4716 EELEC = -484964.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 380790.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -317998.1916 EKtot = 78506.3012 EPtot = -396504.4928 BOND = 1378.3198 ANGLE = 3758.1154 DIHED = 5379.4947 1-4 NB = 1771.6486 1-4 EEL = 24396.5575 VDWAALS = 52660.5395 EELEC = -485849.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 380791.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317996.8807 EKtot = 78214.5290 EPtot = -396211.4097 BOND = 1430.5618 ANGLE = 3771.2197 DIHED = 5386.0036 1-4 NB = 1766.2635 1-4 EEL = 24344.1666 VDWAALS = 52121.0475 EELEC = -485030.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 380792.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.4842 EKtot = 78248.5576 EPtot = -396246.0418 BOND = 1418.6890 ANGLE = 3773.4584 DIHED = 5369.0621 1-4 NB = 1789.8688 1-4 EEL = 24351.5812 VDWAALS = 52033.4841 EELEC = -484982.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 380793.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317996.5154 EKtot = 77889.1889 EPtot = -395885.7043 BOND = 1406.9013 ANGLE = 3731.2061 DIHED = 5409.2872 1-4 NB = 1823.0961 1-4 EEL = 24439.4195 VDWAALS = 52925.8780 EELEC = -485621.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 380794.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317997.1985 EKtot = 78358.7879 EPtot = -396355.9863 BOND = 1427.2005 ANGLE = 3675.3017 DIHED = 5377.8976 1-4 NB = 1792.7732 1-4 EEL = 24399.5216 VDWAALS = 52576.2017 EELEC = -485604.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 380795.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317998.0913 EKtot = 78147.4163 EPtot = -396145.5076 BOND = 1367.9510 ANGLE = 3722.8013 DIHED = 5372.4325 1-4 NB = 1823.9015 1-4 EEL = 24354.7143 VDWAALS = 52676.2290 EELEC = -485463.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 380796.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.8746 EKtot = 78051.5026 EPtot = -396049.3772 BOND = 1430.8551 ANGLE = 3614.6587 DIHED = 5388.6666 1-4 NB = 1779.0021 1-4 EEL = 24466.2516 VDWAALS = 52348.8022 EELEC = -485077.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 380797.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317997.7935 EKtot = 78283.2253 EPtot = -396281.0189 BOND = 1407.9220 ANGLE = 3715.4277 DIHED = 5366.9073 1-4 NB = 1794.9722 1-4 EEL = 24393.0594 VDWAALS = 52799.1463 EELEC = -485758.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 380798.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -317998.5296 EKtot = 78631.7839 EPtot = -396630.3135 BOND = 1393.0860 ANGLE = 3725.9395 DIHED = 5421.0349 1-4 NB = 1809.7347 1-4 EEL = 24422.3622 VDWAALS = 52811.2983 EELEC = -486213.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 380799.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317996.0499 EKtot = 77889.5551 EPtot = -395885.6050 BOND = 1425.5074 ANGLE = 3736.0152 DIHED = 5376.1622 1-4 NB = 1799.3858 1-4 EEL = 24354.0653 VDWAALS = 52604.1443 EELEC = -485180.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 380800.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317999.6107 EKtot = 78095.1435 EPtot = -396094.7542 BOND = 1400.6800 ANGLE = 3666.1416 DIHED = 5389.9352 1-4 NB = 1797.5528 1-4 EEL = 24426.7912 VDWAALS = 52522.0062 EELEC = -485297.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9795E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 380800.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317997.5933 EKtot = 78158.9536 EPtot = -396156.5469 BOND = 1397.7335 ANGLE = 3703.9816 DIHED = 5388.8798 1-4 NB = 1790.0037 1-4 EEL = 24365.5265 VDWAALS = 52454.0807 EELEC = -485256.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 380800.000 TEMP(K) = 0.68 PRESS = 0.0 Etot = 1.0342 EKtot = 175.3680 EPtot = 175.7163 BOND = 32.4617 ANGLE = 47.9728 DIHED = 25.4773 1-4 NB = 18.4759 1-4 EEL = 40.9206 VDWAALS = 322.0772 EELEC = 393.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1606 Ewald error estimate: 0.4582E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9356.73 31.40 | Nonbond 19702.19 66.13 | Bond 3.87 0.01 | Angle 29.71 0.10 | Dihedral 115.54 0.39 | Shake 166.87 0.56 | RunMD 418.30 1.40 | Other 1.20 0.00 | ------------------------------ | Total 29794.40 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.54 3.00 | Build List 917.69 3.08 | --------------------------------- | Total 1810.23 6.08 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11364.98 38.14 | Exclude Masked 237.40 0.80 | Other 1230.14 4.13 | --------------------------------- | Total 12832.52 43.07 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 359.43 1.21 | Grid Charges 295.68 0.99 | Scalar Sum 1309.47 4.40 | Gradient Sum 462.29 1.55 | FFT 2576.54 8.65 | --------------------------------- | Total 5003.40 16.79 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.24 0.16 | Image Reassign 9.22 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.53 0.19 | Master Setup CPU time: 1.02 seconds | Master NonSetup CPU time: 31246.74 seconds | Master Total CPU time: 31247.76 seconds 8.68 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31371 seconds | Master Total wall time: 31372 seconds 8.71 hours