------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/28/2008 at 08:16:21 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod46.out | INPCRD: 116_1XCK_apo_temp320_prod45.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod46.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod46.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 74400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 74401.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644523.3072 EKtot = 488179.8029 EPtot = -2132703.1102 BOND = 20351.6857 ANGLE = 54173.8072 DIHED = 76255.1274 1-4 NB = 25241.8330 1-4 EEL = 341225.8993 VDWAALS = 231695.8342 EELEC = -2881647.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 74402.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644526.0948 EKtot = 488633.2675 EPtot = -2133159.3623 BOND = 20490.0210 ANGLE = 53946.4811 DIHED = 76324.1849 1-4 NB = 25339.0973 1-4 EEL = 341450.7189 VDWAALS = 230841.7510 EELEC = -2881551.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 74403.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644523.7299 EKtot = 488432.8124 EPtot = -2132956.5424 BOND = 20390.7506 ANGLE = 54398.6650 DIHED = 76261.4480 1-4 NB = 25181.9517 1-4 EEL = 341141.2980 VDWAALS = 230344.9570 EELEC = -2880675.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 74404.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644521.0133 EKtot = 488092.8795 EPtot = -2132613.8928 BOND = 20499.4506 ANGLE = 54334.4565 DIHED = 76374.9292 1-4 NB = 25212.2304 1-4 EEL = 341226.9366 VDWAALS = 232109.6410 EELEC = -2882371.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 74405.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644519.7251 EKtot = 487907.3180 EPtot = -2132427.0431 BOND = 20457.5681 ANGLE = 54131.1588 DIHED = 76253.5156 1-4 NB = 25341.9859 1-4 EEL = 341273.8824 VDWAALS = 231953.7366 EELEC = -2881838.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 74406.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644521.6036 EKtot = 488175.1890 EPtot = -2132696.7926 BOND = 20382.2593 ANGLE = 54081.0105 DIHED = 76327.9209 1-4 NB = 25174.6438 1-4 EEL = 341355.0613 VDWAALS = 232288.3418 EELEC = -2882306.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 74407.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644521.7254 EKtot = 487527.5863 EPtot = -2132049.3117 BOND = 20272.0604 ANGLE = 54283.7145 DIHED = 76231.3312 1-4 NB = 25442.2861 1-4 EEL = 341333.0353 VDWAALS = 230361.9402 EELEC = -2879973.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 74408.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644520.0987 EKtot = 487890.3764 EPtot = -2132410.4751 BOND = 20286.4458 ANGLE = 54383.9739 DIHED = 76167.9688 1-4 NB = 25164.1216 1-4 EEL = 341007.5766 VDWAALS = 230933.5989 EELEC = -2880354.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 74409.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644517.6779 EKtot = 488693.9338 EPtot = -2133211.6117 BOND = 20479.9307 ANGLE = 54141.1383 DIHED = 76057.5205 1-4 NB = 25211.0813 1-4 EEL = 341100.6640 VDWAALS = 231914.3350 EELEC = -2882116.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 74410.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644517.4568 EKtot = 487941.2464 EPtot = -2132458.7032 BOND = 20494.1904 ANGLE = 54293.9165 DIHED = 76045.1732 1-4 NB = 25197.6969 1-4 EEL = 341105.3054 VDWAALS = 231089.5806 EELEC = -2880684.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 74411.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644521.7563 EKtot = 487614.8264 EPtot = -2132136.5827 BOND = 20373.7283 ANGLE = 54094.6190 DIHED = 76190.1657 1-4 NB = 25368.7581 1-4 EEL = 341122.3801 VDWAALS = 231287.1225 EELEC = -2880573.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 74412.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644525.1863 EKtot = 487688.7043 EPtot = -2132213.8907 BOND = 20535.8113 ANGLE = 54068.4939 DIHED = 76185.2203 1-4 NB = 25238.9211 1-4 EEL = 340860.9296 VDWAALS = 231828.7719 EELEC = -2880932.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 74413.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644525.5181 EKtot = 487557.8007 EPtot = -2132083.3189 BOND = 20663.5113 ANGLE = 54114.7582 DIHED = 76173.8216 1-4 NB = 25248.3526 1-4 EEL = 341208.8932 VDWAALS = 230342.0887 EELEC = -2879834.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 74414.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644527.7805 EKtot = 487502.8994 EPtot = -2132030.6799 BOND = 20450.2081 ANGLE = 54214.8188 DIHED = 76235.4445 1-4 NB = 25260.9043 1-4 EEL = 341249.8059 VDWAALS = 230082.6767 EELEC = -2879524.5382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 74415.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644521.6935 EKtot = 487682.9628 EPtot = -2132204.6563 BOND = 20388.2567 ANGLE = 54511.8335 DIHED = 76184.9244 1-4 NB = 25319.5283 1-4 EEL = 341126.9412 VDWAALS = 230721.3807 EELEC = -2880457.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 74416.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644527.2538 EKtot = 488431.9076 EPtot = -2132959.1614 BOND = 20621.1358 ANGLE = 54102.6878 DIHED = 76131.1659 1-4 NB = 25370.7429 1-4 EEL = 341194.5048 VDWAALS = 230673.0999 EELEC = -2881052.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 74417.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644523.5611 EKtot = 487900.1079 EPtot = -2132423.6689 BOND = 20490.6305 ANGLE = 54589.5067 DIHED = 76178.3520 1-4 NB = 25213.8784 1-4 EEL = 340897.3485 VDWAALS = 230167.5007 EELEC = -2879960.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 74418.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644517.0471 EKtot = 487757.1690 EPtot = -2132274.2161 BOND = 20643.7542 ANGLE = 54304.8108 DIHED = 76151.8405 1-4 NB = 25267.2889 1-4 EEL = 341226.7609 VDWAALS = 229810.0541 EELEC = -2879678.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 74419.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644523.8284 EKtot = 487544.1232 EPtot = -2132067.9517 BOND = 20380.7988 ANGLE = 54228.0125 DIHED = 76307.5380 1-4 NB = 25250.7383 1-4 EEL = 341305.5775 VDWAALS = 230724.6944 EELEC = -2880265.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 74420.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644520.8495 EKtot = 487917.7873 EPtot = -2132438.6368 BOND = 20713.0382 ANGLE = 54300.3655 DIHED = 76266.9025 1-4 NB = 25061.6554 1-4 EEL = 340947.4708 VDWAALS = 230675.9113 EELEC = -2880403.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 74421.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644523.0986 EKtot = 488337.3534 EPtot = -2132860.4521 BOND = 20387.0177 ANGLE = 54000.2879 DIHED = 76071.8986 1-4 NB = 25223.5492 1-4 EEL = 341334.0089 VDWAALS = 230898.9254 EELEC = -2880776.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 74422.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644517.3385 EKtot = 487476.8913 EPtot = -2131994.2298 BOND = 20450.0566 ANGLE = 54306.8711 DIHED = 76243.8811 1-4 NB = 25281.1148 1-4 EEL = 341280.6262 VDWAALS = 231063.7550 EELEC = -2880620.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 74423.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644517.2044 EKtot = 487271.6728 EPtot = -2131788.8772 BOND = 20304.3765 ANGLE = 54249.9707 DIHED = 76191.2049 1-4 NB = 25204.8717 1-4 EEL = 340899.1705 VDWAALS = 230976.1271 EELEC = -2879614.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 74424.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644522.0637 EKtot = 487477.0772 EPtot = -2131999.1408 BOND = 20473.4042 ANGLE = 54000.1917 DIHED = 76252.7701 1-4 NB = 25278.5930 1-4 EEL = 341332.4635 VDWAALS = 230740.6592 EELEC = -2880077.2226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 74425.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644517.8583 EKtot = 487750.4977 EPtot = -2132268.3560 BOND = 20371.4484 ANGLE = 54312.1894 DIHED = 76323.9300 1-4 NB = 25129.1892 1-4 EEL = 341018.7907 VDWAALS = 230548.7028 EELEC = -2879972.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 74426.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644514.9494 EKtot = 487666.2313 EPtot = -2132181.1807 BOND = 20350.2748 ANGLE = 54011.8201 DIHED = 76216.0941 1-4 NB = 25123.6295 1-4 EEL = 341341.1424 VDWAALS = 229986.4147 EELEC = -2879210.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 74427.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644518.6331 EKtot = 488247.9126 EPtot = -2132766.5457 BOND = 20211.0384 ANGLE = 54331.7490 DIHED = 76109.7584 1-4 NB = 25338.7728 1-4 EEL = 341200.4979 VDWAALS = 230672.5189 EELEC = -2880630.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 74428.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644519.4713 EKtot = 487224.2734 EPtot = -2131743.7447 BOND = 20708.0204 ANGLE = 53942.0865 DIHED = 76073.7298 1-4 NB = 25303.5875 1-4 EEL = 341018.0098 VDWAALS = 230456.8677 EELEC = -2879246.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 74429.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644519.5678 EKtot = 487356.5455 EPtot = -2131876.1133 BOND = 20642.4409 ANGLE = 54463.0545 DIHED = 76084.7582 1-4 NB = 25150.9187 1-4 EEL = 341150.6781 VDWAALS = 228820.7968 EELEC = -2878188.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 74430.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644522.7032 EKtot = 488072.3927 EPtot = -2132595.0959 BOND = 20347.6325 ANGLE = 54061.7651 DIHED = 76211.1667 1-4 NB = 25251.0708 1-4 EEL = 341236.2159 VDWAALS = 230834.0124 EELEC = -2880536.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 74431.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644517.5625 EKtot = 487414.0897 EPtot = -2131931.6523 BOND = 20500.6197 ANGLE = 54455.1463 DIHED = 76191.9548 1-4 NB = 25286.8448 1-4 EEL = 341152.9555 VDWAALS = 230677.3259 EELEC = -2880196.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 74432.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644519.9838 EKtot = 487371.7270 EPtot = -2131891.7108 BOND = 20218.6439 ANGLE = 54570.5934 DIHED = 76294.8211 1-4 NB = 25288.9915 1-4 EEL = 341268.5697 VDWAALS = 230661.5004 EELEC = -2880194.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 74433.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644523.1351 EKtot = 487985.6330 EPtot = -2132508.7681 BOND = 20575.8422 ANGLE = 54013.5405 DIHED = 76205.0868 1-4 NB = 25329.2737 1-4 EEL = 341338.4594 VDWAALS = 231162.1999 EELEC = -2881133.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 74434.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644523.2799 EKtot = 487943.7932 EPtot = -2132467.0731 BOND = 20626.0681 ANGLE = 54113.2088 DIHED = 76102.1400 1-4 NB = 25173.2278 1-4 EEL = 341302.1445 VDWAALS = 232323.9711 EELEC = -2882107.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 74435.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644522.6156 EKtot = 487457.1600 EPtot = -2131979.7756 BOND = 20477.9536 ANGLE = 54200.9412 DIHED = 76116.3242 1-4 NB = 25197.5771 1-4 EEL = 341132.1808 VDWAALS = 230719.7747 EELEC = -2879824.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 74436.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644521.7001 EKtot = 488124.4176 EPtot = -2132646.1178 BOND = 20269.0020 ANGLE = 54644.4030 DIHED = 76410.7060 1-4 NB = 25112.8444 1-4 EEL = 340975.4394 VDWAALS = 230626.8806 EELEC = -2880685.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 74437.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644518.8881 EKtot = 487554.3331 EPtot = -2132073.2212 BOND = 20297.7109 ANGLE = 54195.0986 DIHED = 76288.6262 1-4 NB = 25304.9262 1-4 EEL = 341334.1925 VDWAALS = 230943.0532 EELEC = -2880436.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 74438.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644520.9094 EKtot = 487588.2230 EPtot = -2132109.1324 BOND = 20470.0951 ANGLE = 54147.5973 DIHED = 76247.9286 1-4 NB = 25352.8880 1-4 EEL = 341122.5165 VDWAALS = 231178.3108 EELEC = -2880628.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 74439.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644516.3103 EKtot = 487444.7796 EPtot = -2131961.0900 BOND = 20388.0561 ANGLE = 54523.2520 DIHED = 76107.9514 1-4 NB = 25409.3508 1-4 EEL = 341288.7416 VDWAALS = 229893.9661 EELEC = -2879572.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 74440.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644517.1691 EKtot = 487825.4370 EPtot = -2132342.6061 BOND = 20519.5257 ANGLE = 54109.3576 DIHED = 76179.9971 1-4 NB = 25313.2039 1-4 EEL = 341121.2049 VDWAALS = 230700.6714 EELEC = -2880286.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 74441.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644521.5052 EKtot = 488325.0291 EPtot = -2132846.5344 BOND = 20305.1807 ANGLE = 54320.2113 DIHED = 76105.2171 1-4 NB = 25332.0780 1-4 EEL = 341351.6635 VDWAALS = 231158.5665 EELEC = -2881419.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 74442.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644524.5453 EKtot = 488089.0204 EPtot = -2132613.5658 BOND = 20432.5309 ANGLE = 54202.4112 DIHED = 76048.0514 1-4 NB = 25259.9688 1-4 EEL = 341210.6417 VDWAALS = 230454.0900 EELEC = -2880221.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 74443.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644516.0681 EKtot = 487479.1245 EPtot = -2131995.1926 BOND = 20539.6213 ANGLE = 54380.2851 DIHED = 76275.1101 1-4 NB = 25253.7368 1-4 EEL = 341213.2466 VDWAALS = 230931.9154 EELEC = -2880589.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 74444.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644525.1234 EKtot = 488344.7577 EPtot = -2132869.8811 BOND = 20403.3103 ANGLE = 54374.1556 DIHED = 76233.3705 1-4 NB = 25342.4885 1-4 EEL = 341136.6768 VDWAALS = 231737.6756 EELEC = -2882097.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 74445.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644517.5119 EKtot = 487947.4962 EPtot = -2132465.0080 BOND = 20489.6638 ANGLE = 54328.2492 DIHED = 76215.3255 1-4 NB = 25374.1625 1-4 EEL = 341340.8228 VDWAALS = 230343.5626 EELEC = -2880556.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 74446.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644521.7077 EKtot = 487673.7255 EPtot = -2132195.4332 BOND = 20325.9543 ANGLE = 54339.3166 DIHED = 76296.9957 1-4 NB = 25329.1590 1-4 EEL = 341056.4479 VDWAALS = 230025.5587 EELEC = -2879568.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 74447.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644517.7437 EKtot = 487158.2003 EPtot = -2131675.9440 BOND = 20665.8428 ANGLE = 54246.2542 DIHED = 76175.8030 1-4 NB = 25252.6599 1-4 EEL = 340878.5119 VDWAALS = 230097.3642 EELEC = -2878992.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 74448.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644525.7665 EKtot = 487928.2325 EPtot = -2132453.9990 BOND = 20432.1614 ANGLE = 54149.1743 DIHED = 76141.1191 1-4 NB = 25284.7985 1-4 EEL = 341179.1107 VDWAALS = 231187.3671 EELEC = -2880827.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 74449.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644527.7164 EKtot = 487745.3663 EPtot = -2132273.0828 BOND = 20337.9470 ANGLE = 54098.7069 DIHED = 76242.1559 1-4 NB = 25195.6387 1-4 EEL = 341223.9829 VDWAALS = 230274.9996 EELEC = -2879646.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 74450.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644517.4067 EKtot = 487595.1403 EPtot = -2132112.5471 BOND = 20400.4831 ANGLE = 54526.4036 DIHED = 76229.4517 1-4 NB = 25238.8675 1-4 EEL = 340964.9388 VDWAALS = 229901.8253 EELEC = -2879374.5170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 74451.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644519.9843 EKtot = 487737.5087 EPtot = -2132257.4930 BOND = 20219.3294 ANGLE = 54384.2046 DIHED = 76159.3044 1-4 NB = 25206.9381 1-4 EEL = 340948.6631 VDWAALS = 230793.3114 EELEC = -2879969.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 74452.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644519.8151 EKtot = 487720.3030 EPtot = -2132240.1181 BOND = 20502.3535 ANGLE = 53993.4713 DIHED = 76258.0228 1-4 NB = 25203.1395 1-4 EEL = 341030.0780 VDWAALS = 229676.5363 EELEC = -2878903.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 74453.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644520.8693 EKtot = 487826.3994 EPtot = -2132347.2687 BOND = 20353.9315 ANGLE = 54208.7598 DIHED = 76231.6097 1-4 NB = 25274.0421 1-4 EEL = 341380.9513 VDWAALS = 231907.6696 EELEC = -2881704.2328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 74454.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644519.8749 EKtot = 487164.6708 EPtot = -2131684.5457 BOND = 20510.2245 ANGLE = 54286.0528 DIHED = 76104.9791 1-4 NB = 25257.9207 1-4 EEL = 340798.0146 VDWAALS = 231505.2790 EELEC = -2880147.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 74455.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644522.9444 EKtot = 487837.9944 EPtot = -2132360.9388 BOND = 20565.2387 ANGLE = 53996.9811 DIHED = 76231.5332 1-4 NB = 25291.7706 1-4 EEL = 340766.4416 VDWAALS = 231051.9239 EELEC = -2880264.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 74456.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644514.8642 EKtot = 487356.6374 EPtot = -2131871.5017 BOND = 20604.3559 ANGLE = 54484.1249 DIHED = 76240.1350 1-4 NB = 25327.0252 1-4 EEL = 341315.0435 VDWAALS = 230042.3033 EELEC = -2879884.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 74457.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644522.7091 EKtot = 488002.7315 EPtot = -2132525.4407 BOND = 20627.3504 ANGLE = 53947.5583 DIHED = 76190.2197 1-4 NB = 25218.0166 1-4 EEL = 341270.3354 VDWAALS = 230234.3704 EELEC = -2880013.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 74458.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644526.2135 EKtot = 487973.6496 EPtot = -2132499.8632 BOND = 20378.1209 ANGLE = 54032.8216 DIHED = 76188.3177 1-4 NB = 25267.4922 1-4 EEL = 341311.3290 VDWAALS = 230433.4162 EELEC = -2880111.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 74459.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644519.1937 EKtot = 488201.2608 EPtot = -2132720.4546 BOND = 20456.6172 ANGLE = 54098.7213 DIHED = 76388.9983 1-4 NB = 25259.1557 1-4 EEL = 341181.2657 VDWAALS = 231279.3840 EELEC = -2881384.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 74460.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644517.8389 EKtot = 487568.3206 EPtot = -2132086.1595 BOND = 20435.9568 ANGLE = 54144.6022 DIHED = 76145.7128 1-4 NB = 25342.2369 1-4 EEL = 341235.3145 VDWAALS = 230196.4738 EELEC = -2879586.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 74461.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644515.8336 EKtot = 487222.9086 EPtot = -2131738.7422 BOND = 20463.3009 ANGLE = 54398.5757 DIHED = 76239.6216 1-4 NB = 25239.5686 1-4 EEL = 341213.4665 VDWAALS = 230424.8306 EELEC = -2879718.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 74462.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644518.6530 EKtot = 487552.4575 EPtot = -2132071.1105 BOND = 20452.7455 ANGLE = 53930.8531 DIHED = 76357.2953 1-4 NB = 25245.6040 1-4 EEL = 341208.5520 VDWAALS = 230704.7374 EELEC = -2879970.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 74463.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644522.8247 EKtot = 488459.1254 EPtot = -2132981.9501 BOND = 20366.4680 ANGLE = 53862.5116 DIHED = 76431.1606 1-4 NB = 25307.4755 1-4 EEL = 341431.8854 VDWAALS = 230411.2371 EELEC = -2880792.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 74464.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644521.2609 EKtot = 488179.5691 EPtot = -2132700.8300 BOND = 20283.5316 ANGLE = 53756.4223 DIHED = 76149.1944 1-4 NB = 25215.6030 1-4 EEL = 341236.3362 VDWAALS = 229887.4661 EELEC = -2879229.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 74465.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644518.0246 EKtot = 487134.8569 EPtot = -2131652.8815 BOND = 20532.2429 ANGLE = 54008.6430 DIHED = 76250.1491 1-4 NB = 25259.0383 1-4 EEL = 341127.6660 VDWAALS = 230644.5702 EELEC = -2879475.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 74466.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644515.9240 EKtot = 487551.9444 EPtot = -2132067.8685 BOND = 20474.6737 ANGLE = 54194.7059 DIHED = 76158.6778 1-4 NB = 25229.1869 1-4 EEL = 340852.4924 VDWAALS = 231849.5802 EELEC = -2880827.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 74467.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644512.4994 EKtot = 487080.5210 EPtot = -2131593.0204 BOND = 20262.1310 ANGLE = 54185.9935 DIHED = 76166.0657 1-4 NB = 25315.6751 1-4 EEL = 341338.4510 VDWAALS = 229907.3421 EELEC = -2878768.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 74468.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644514.9692 EKtot = 487415.5960 EPtot = -2131930.5651 BOND = 20563.9309 ANGLE = 53887.8979 DIHED = 76185.0881 1-4 NB = 25309.8644 1-4 EEL = 341278.6749 VDWAALS = 230568.2400 EELEC = -2879724.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 74469.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644515.3885 EKtot = 487757.8954 EPtot = -2132273.2838 BOND = 20506.2140 ANGLE = 54147.3125 DIHED = 76066.7724 1-4 NB = 25247.8390 1-4 EEL = 341114.0592 VDWAALS = 231751.6773 EELEC = -2881107.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 74470.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644512.6742 EKtot = 486850.6595 EPtot = -2131363.3337 BOND = 20544.8569 ANGLE = 54388.8035 DIHED = 76010.0876 1-4 NB = 25145.8794 1-4 EEL = 341154.1242 VDWAALS = 230656.3287 EELEC = -2879263.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 74471.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644521.1333 EKtot = 487833.7897 EPtot = -2132354.9229 BOND = 20601.4703 ANGLE = 53973.5678 DIHED = 76158.0054 1-4 NB = 25229.1246 1-4 EEL = 340973.4130 VDWAALS = 230347.3891 EELEC = -2879637.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 74472.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644520.6637 EKtot = 487244.8067 EPtot = -2131765.4704 BOND = 20369.7913 ANGLE = 54169.5741 DIHED = 76300.2297 1-4 NB = 25246.7538 1-4 EEL = 341208.9303 VDWAALS = 230951.9907 EELEC = -2880012.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 74473.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644520.6937 EKtot = 487289.0620 EPtot = -2131809.7557 BOND = 20234.7690 ANGLE = 54333.9979 DIHED = 76165.6381 1-4 NB = 25270.4521 1-4 EEL = 341111.6720 VDWAALS = 230648.4380 EELEC = -2879574.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 74474.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644523.2672 EKtot = 488176.0370 EPtot = -2132699.3042 BOND = 20365.1870 ANGLE = 54247.4944 DIHED = 76303.0379 1-4 NB = 25268.7670 1-4 EEL = 340918.0267 VDWAALS = 230557.2432 EELEC = -2880359.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 74475.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644516.4865 EKtot = 486650.8439 EPtot = -2131167.3304 BOND = 20226.1293 ANGLE = 54266.4914 DIHED = 76206.7802 1-4 NB = 25400.4892 1-4 EEL = 341320.5381 VDWAALS = 230299.2482 EELEC = -2878887.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 74476.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644519.8830 EKtot = 487750.1459 EPtot = -2132270.0289 BOND = 20355.1918 ANGLE = 54068.7641 DIHED = 76107.2824 1-4 NB = 25320.7972 1-4 EEL = 341279.3510 VDWAALS = 230647.6095 EELEC = -2880049.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 74477.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644516.2682 EKtot = 488044.9289 EPtot = -2132561.1972 BOND = 20380.5390 ANGLE = 53964.1646 DIHED = 76039.3745 1-4 NB = 25215.9413 1-4 EEL = 341229.4283 VDWAALS = 231118.3259 EELEC = -2880508.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 74478.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644515.0565 EKtot = 487292.7720 EPtot = -2131807.8285 BOND = 20487.6680 ANGLE = 54432.9031 DIHED = 76244.2686 1-4 NB = 25317.6062 1-4 EEL = 341011.9463 VDWAALS = 231056.5179 EELEC = -2880358.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 74479.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644514.0304 EKtot = 487847.1188 EPtot = -2132361.1492 BOND = 20544.1911 ANGLE = 54601.7094 DIHED = 76074.1069 1-4 NB = 25225.8554 1-4 EEL = 341090.6656 VDWAALS = 231037.2737 EELEC = -2880934.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 74480.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644513.3658 EKtot = 487248.4966 EPtot = -2131761.8624 BOND = 20386.1941 ANGLE = 54473.7220 DIHED = 76065.3150 1-4 NB = 25275.7392 1-4 EEL = 341187.3249 VDWAALS = 230003.3505 EELEC = -2879153.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 74481.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644519.6298 EKtot = 487822.3795 EPtot = -2132342.0093 BOND = 20397.3331 ANGLE = 53952.6383 DIHED = 76159.0702 1-4 NB = 25239.7367 1-4 EEL = 341256.9466 VDWAALS = 229848.6436 EELEC = -2879196.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 74482.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644515.5363 EKtot = 486882.5686 EPtot = -2131398.1049 BOND = 20383.0746 ANGLE = 54294.9247 DIHED = 76105.4505 1-4 NB = 25247.9368 1-4 EEL = 341221.6419 VDWAALS = 230185.2522 EELEC = -2878836.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 74483.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644522.2050 EKtot = 487940.9510 EPtot = -2132463.1560 BOND = 20486.6695 ANGLE = 54016.8128 DIHED = 76154.8368 1-4 NB = 25333.1015 1-4 EEL = 341257.6510 VDWAALS = 231781.9959 EELEC = -2881494.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 74484.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644520.2830 EKtot = 487773.6147 EPtot = -2132293.8978 BOND = 20515.5871 ANGLE = 54640.6579 DIHED = 75873.7789 1-4 NB = 25287.1888 1-4 EEL = 341078.8624 VDWAALS = 230365.0795 EELEC = -2880055.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 74485.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644519.4331 EKtot = 487060.9902 EPtot = -2131580.4233 BOND = 20428.3038 ANGLE = 54252.5621 DIHED = 76012.8238 1-4 NB = 25287.6919 1-4 EEL = 340987.4275 VDWAALS = 231390.4805 EELEC = -2879939.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 74486.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644517.1788 EKtot = 487634.5725 EPtot = -2132151.7514 BOND = 20631.1035 ANGLE = 54145.5473 DIHED = 76414.5814 1-4 NB = 25276.1266 1-4 EEL = 341307.5774 VDWAALS = 231333.0392 EELEC = -2881259.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 74487.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644522.1625 EKtot = 487502.5751 EPtot = -2132024.7376 BOND = 20252.9439 ANGLE = 54540.8863 DIHED = 76273.8500 1-4 NB = 25323.0430 1-4 EEL = 341398.3533 VDWAALS = 229234.5655 EELEC = -2879048.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 74488.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644525.1418 EKtot = 488794.5187 EPtot = -2133319.6605 BOND = 20479.9986 ANGLE = 54099.6466 DIHED = 76176.4844 1-4 NB = 25390.0238 1-4 EEL = 341214.8079 VDWAALS = 231784.2056 EELEC = -2882464.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 74489.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644521.6025 EKtot = 488746.4426 EPtot = -2133268.0451 BOND = 20411.1845 ANGLE = 54433.5840 DIHED = 76183.2437 1-4 NB = 25277.1025 1-4 EEL = 341274.8452 VDWAALS = 230984.6556 EELEC = -2881832.6605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 74490.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644519.4343 EKtot = 487969.7418 EPtot = -2132489.1760 BOND = 20553.7149 ANGLE = 54046.0901 DIHED = 76266.8771 1-4 NB = 25315.1175 1-4 EEL = 341292.9860 VDWAALS = 231067.1767 EELEC = -2881031.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 74491.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644524.8838 EKtot = 487356.6429 EPtot = -2131881.5267 BOND = 20593.4113 ANGLE = 54085.8166 DIHED = 76085.9924 1-4 NB = 25236.0723 1-4 EEL = 341319.4532 VDWAALS = 231251.6861 EELEC = -2880453.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 74492.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644524.5206 EKtot = 488661.9256 EPtot = -2133186.4463 BOND = 20609.9808 ANGLE = 54054.2615 DIHED = 76177.7033 1-4 NB = 25375.4909 1-4 EEL = 341310.2223 VDWAALS = 231124.8964 EELEC = -2881839.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 74493.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644520.1976 EKtot = 488059.6969 EPtot = -2132579.8944 BOND = 20506.4177 ANGLE = 54460.3418 DIHED = 76110.7749 1-4 NB = 25216.1051 1-4 EEL = 341328.7376 VDWAALS = 230671.9906 EELEC = -2880874.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 74494.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644518.8893 EKtot = 487456.7891 EPtot = -2131975.6783 BOND = 20441.0305 ANGLE = 54349.7381 DIHED = 76266.5438 1-4 NB = 25166.5758 1-4 EEL = 341494.0907 VDWAALS = 229947.0384 EELEC = -2879640.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 74495.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644515.8538 EKtot = 488109.7493 EPtot = -2132625.6031 BOND = 20362.3572 ANGLE = 54400.3058 DIHED = 76339.3640 1-4 NB = 25308.1533 1-4 EEL = 341259.3108 VDWAALS = 229804.3171 EELEC = -2880099.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 74496.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644514.6011 EKtot = 487689.3319 EPtot = -2132203.9330 BOND = 20828.9629 ANGLE = 53907.1516 DIHED = 76158.0743 1-4 NB = 25258.1078 1-4 EEL = 341220.9118 VDWAALS = 230124.0411 EELEC = -2879701.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 74497.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644520.5885 EKtot = 487451.1648 EPtot = -2131971.7533 BOND = 20452.9147 ANGLE = 54219.9330 DIHED = 76138.0245 1-4 NB = 25215.8130 1-4 EEL = 341196.7356 VDWAALS = 230631.7666 EELEC = -2879826.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 74498.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644517.4105 EKtot = 487676.7281 EPtot = -2132194.1387 BOND = 20513.9996 ANGLE = 54292.0976 DIHED = 76224.7621 1-4 NB = 25376.9366 1-4 EEL = 341302.5677 VDWAALS = 229931.6048 EELEC = -2879836.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 74499.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644512.3346 EKtot = 487526.8321 EPtot = -2132039.1667 BOND = 20514.3721 ANGLE = 54513.4966 DIHED = 76325.3734 1-4 NB = 25196.2456 1-4 EEL = 341117.3557 VDWAALS = 230435.1179 EELEC = -2880141.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 74500.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644516.2496 EKtot = 487798.3928 EPtot = -2132314.6424 BOND = 20317.5041 ANGLE = 54416.7989 DIHED = 76168.0610 1-4 NB = 25322.1525 1-4 EEL = 341556.0708 VDWAALS = 229620.3225 EELEC = -2879715.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 74501.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644521.7054 EKtot = 488533.0670 EPtot = -2133054.7724 BOND = 20375.4780 ANGLE = 54307.2773 DIHED = 76267.6232 1-4 NB = 25263.0693 1-4 EEL = 341324.1714 VDWAALS = 230948.3364 EELEC = -2881540.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 74502.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644526.4118 EKtot = 488874.0276 EPtot = -2133400.4394 BOND = 20514.5308 ANGLE = 54157.0261 DIHED = 76059.6293 1-4 NB = 25396.2434 1-4 EEL = 341387.5747 VDWAALS = 231323.8405 EELEC = -2882239.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 74503.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644516.1285 EKtot = 487421.8215 EPtot = -2131937.9499 BOND = 20346.4918 ANGLE = 54359.8467 DIHED = 76072.5425 1-4 NB = 25392.1958 1-4 EEL = 341432.3463 VDWAALS = 230242.9696 EELEC = -2879784.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 74504.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644517.3534 EKtot = 488006.7291 EPtot = -2132524.0825 BOND = 20324.9999 ANGLE = 54360.1896 DIHED = 76296.9004 1-4 NB = 25330.9784 1-4 EEL = 341366.1678 VDWAALS = 230145.6405 EELEC = -2880348.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 74505.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644517.0731 EKtot = 488004.6773 EPtot = -2132521.7503 BOND = 20454.1995 ANGLE = 54462.5315 DIHED = 76150.6605 1-4 NB = 25268.4269 1-4 EEL = 341153.9858 VDWAALS = 230433.1406 EELEC = -2880444.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 74506.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644514.1612 EKtot = 488202.4919 EPtot = -2132716.6531 BOND = 20471.4557 ANGLE = 54372.9916 DIHED = 76086.1195 1-4 NB = 25307.5805 1-4 EEL = 341264.8770 VDWAALS = 231519.8121 EELEC = -2881739.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 74507.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644513.4122 EKtot = 487600.3759 EPtot = -2132113.7882 BOND = 20548.0159 ANGLE = 54564.2030 DIHED = 76193.0762 1-4 NB = 25184.5723 1-4 EEL = 341158.2002 VDWAALS = 230705.1372 EELEC = -2880466.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 74508.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644508.9092 EKtot = 487615.8449 EPtot = -2132124.7541 BOND = 20684.2568 ANGLE = 54712.8329 DIHED = 76122.8700 1-4 NB = 25225.8575 1-4 EEL = 341300.5769 VDWAALS = 230482.9096 EELEC = -2880654.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 74509.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644519.1780 EKtot = 488108.0669 EPtot = -2132627.2449 BOND = 20539.2822 ANGLE = 54473.4550 DIHED = 76257.6819 1-4 NB = 25221.5818 1-4 EEL = 341155.3921 VDWAALS = 229304.7466 EELEC = -2879579.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 74510.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644521.4238 EKtot = 487888.7030 EPtot = -2132410.1268 BOND = 20539.2638 ANGLE = 54317.2238 DIHED = 76249.2835 1-4 NB = 25290.6661 1-4 EEL = 341362.2645 VDWAALS = 230130.7064 EELEC = -2880299.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 74511.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644518.5857 EKtot = 487541.6691 EPtot = -2132060.2548 BOND = 20397.9876 ANGLE = 54243.5401 DIHED = 76179.8990 1-4 NB = 25275.3548 1-4 EEL = 341510.4327 VDWAALS = 229789.5394 EELEC = -2879457.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 74512.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644516.7562 EKtot = 487884.9551 EPtot = -2132401.7113 BOND = 20640.3886 ANGLE = 54419.9168 DIHED = 76283.7026 1-4 NB = 25129.0535 1-4 EEL = 341174.3029 VDWAALS = 229951.9445 EELEC = -2880001.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 74513.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644518.5880 EKtot = 488580.3499 EPtot = -2133098.9379 BOND = 20486.2560 ANGLE = 54312.7198 DIHED = 76300.1347 1-4 NB = 25363.1278 1-4 EEL = 341017.1848 VDWAALS = 230406.8662 EELEC = -2880985.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 74514.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644517.4607 EKtot = 487814.7634 EPtot = -2132332.2241 BOND = 20426.1730 ANGLE = 54201.9495 DIHED = 76244.2414 1-4 NB = 25158.0141 1-4 EEL = 341101.7449 VDWAALS = 231102.5113 EELEC = -2880566.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 74515.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644517.1384 EKtot = 487424.2046 EPtot = -2131941.3430 BOND = 20411.9581 ANGLE = 54392.2461 DIHED = 76066.5077 1-4 NB = 25298.9894 1-4 EEL = 341214.9479 VDWAALS = 230500.4640 EELEC = -2879826.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 74516.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644521.0675 EKtot = 487687.7523 EPtot = -2132208.8198 BOND = 20326.3909 ANGLE = 54392.4442 DIHED = 76250.0247 1-4 NB = 25289.2099 1-4 EEL = 341153.8741 VDWAALS = 229812.1320 EELEC = -2879432.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 74517.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644517.9511 EKtot = 487720.9933 EPtot = -2132238.9444 BOND = 20635.1601 ANGLE = 54350.2401 DIHED = 76146.8583 1-4 NB = 25262.2611 1-4 EEL = 341192.2770 VDWAALS = 231208.3487 EELEC = -2881034.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 74518.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644516.5433 EKtot = 487947.8275 EPtot = -2132464.3708 BOND = 20491.8750 ANGLE = 54344.3063 DIHED = 76205.3289 1-4 NB = 25145.8733 1-4 EEL = 341495.5272 VDWAALS = 231095.5394 EELEC = -2881242.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 74519.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644514.9205 EKtot = 487878.3297 EPtot = -2132393.2502 BOND = 20407.8165 ANGLE = 54252.8407 DIHED = 76119.9181 1-4 NB = 25432.0914 1-4 EEL = 341573.9835 VDWAALS = 231489.4257 EELEC = -2881669.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 74520.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644515.4840 EKtot = 487692.0630 EPtot = -2132207.5470 BOND = 20442.9353 ANGLE = 54155.0080 DIHED = 76004.2533 1-4 NB = 25332.0256 1-4 EEL = 341518.4001 VDWAALS = 228839.6974 EELEC = -2878499.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 74521.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644516.9983 EKtot = 487657.3564 EPtot = -2132174.3547 BOND = 20382.5745 ANGLE = 54261.6401 DIHED = 76110.8091 1-4 NB = 25255.3422 1-4 EEL = 341273.1420 VDWAALS = 230845.6620 EELEC = -2880303.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 74522.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644523.1066 EKtot = 488106.9192 EPtot = -2132630.0258 BOND = 20502.1107 ANGLE = 53891.2907 DIHED = 76298.9583 1-4 NB = 25436.8315 1-4 EEL = 341414.4198 VDWAALS = 231423.9644 EELEC = -2881597.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 74523.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644521.1222 EKtot = 488400.4556 EPtot = -2132921.5778 BOND = 20479.3763 ANGLE = 54279.9437 DIHED = 76055.5758 1-4 NB = 25253.8214 1-4 EEL = 341237.4068 VDWAALS = 230886.9453 EELEC = -2881114.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 74524.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644523.1887 EKtot = 488095.3605 EPtot = -2132618.5492 BOND = 20536.5252 ANGLE = 54111.8378 DIHED = 76271.3263 1-4 NB = 25229.8458 1-4 EEL = 341072.7544 VDWAALS = 231638.0026 EELEC = -2881478.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 74525.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644516.9930 EKtot = 487080.6275 EPtot = -2131597.6205 BOND = 20388.8422 ANGLE = 54228.4128 DIHED = 76004.7019 1-4 NB = 25329.0256 1-4 EEL = 341357.5492 VDWAALS = 230480.1079 EELEC = -2879386.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 74526.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644522.2572 EKtot = 487095.9369 EPtot = -2131618.1942 BOND = 20281.1621 ANGLE = 54439.5095 DIHED = 76100.8239 1-4 NB = 25436.2646 1-4 EEL = 341486.1422 VDWAALS = 230996.6033 EELEC = -2880358.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 74527.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644525.3823 EKtot = 488529.9799 EPtot = -2133055.3622 BOND = 20191.6086 ANGLE = 54532.3322 DIHED = 76150.0416 1-4 NB = 25266.0621 1-4 EEL = 341251.8449 VDWAALS = 229775.4839 EELEC = -2880222.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 74528.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644518.6616 EKtot = 488271.0344 EPtot = -2132789.6960 BOND = 20381.5127 ANGLE = 54433.2136 DIHED = 76301.0218 1-4 NB = 25334.1135 1-4 EEL = 341163.3273 VDWAALS = 230661.8124 EELEC = -2881064.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 74529.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644518.5429 EKtot = 488322.9850 EPtot = -2132841.5279 BOND = 20431.3745 ANGLE = 54348.7770 DIHED = 76392.3910 1-4 NB = 25389.6214 1-4 EEL = 341206.5567 VDWAALS = 230792.7323 EELEC = -2881402.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 74530.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644514.3853 EKtot = 487504.5682 EPtot = -2132018.9535 BOND = 20471.9476 ANGLE = 54336.3987 DIHED = 76147.6722 1-4 NB = 25228.6817 1-4 EEL = 341199.1249 VDWAALS = 230557.8335 EELEC = -2879960.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 74531.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644513.8004 EKtot = 487514.5738 EPtot = -2132028.3742 BOND = 20339.6941 ANGLE = 54353.0837 DIHED = 76183.7533 1-4 NB = 25361.3263 1-4 EEL = 341190.1804 VDWAALS = 230869.4019 EELEC = -2880325.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 74532.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644525.5807 EKtot = 488293.4412 EPtot = -2132819.0219 BOND = 20458.0375 ANGLE = 54292.3723 DIHED = 76181.9292 1-4 NB = 25202.5604 1-4 EEL = 340982.1401 VDWAALS = 232194.7792 EELEC = -2882130.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 74533.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644519.9084 EKtot = 488464.1470 EPtot = -2132984.0554 BOND = 20479.8114 ANGLE = 54188.0304 DIHED = 76129.1578 1-4 NB = 25248.0692 1-4 EEL = 341301.1881 VDWAALS = 231650.4612 EELEC = -2881980.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 74534.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644510.5291 EKtot = 488047.5141 EPtot = -2132558.0431 BOND = 20571.0982 ANGLE = 54337.4512 DIHED = 76204.5767 1-4 NB = 25225.9030 1-4 EEL = 341096.2067 VDWAALS = 230465.3240 EELEC = -2880458.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 74535.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644521.6939 EKtot = 487665.1951 EPtot = -2132186.8890 BOND = 20383.2556 ANGLE = 54391.3691 DIHED = 76092.1914 1-4 NB = 25230.8347 1-4 EEL = 341258.9222 VDWAALS = 229924.3928 EELEC = -2879467.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 74536.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644519.3689 EKtot = 488835.6952 EPtot = -2133355.0640 BOND = 20708.3539 ANGLE = 54353.7553 DIHED = 76217.0666 1-4 NB = 25100.1643 1-4 EEL = 340950.9076 VDWAALS = 231611.4744 EELEC = -2882296.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 74537.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644517.2905 EKtot = 487600.8078 EPtot = -2132118.0984 BOND = 20509.5977 ANGLE = 54643.9885 DIHED = 76215.1548 1-4 NB = 25107.7481 1-4 EEL = 340973.6906 VDWAALS = 231109.7279 EELEC = -2880678.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 74538.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644521.0032 EKtot = 488800.3163 EPtot = -2133321.3195 BOND = 20479.1715 ANGLE = 54294.3987 DIHED = 76188.3013 1-4 NB = 25302.7794 1-4 EEL = 340939.5218 VDWAALS = 230617.1826 EELEC = -2881142.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 74539.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644514.1755 EKtot = 487108.5101 EPtot = -2131622.6856 BOND = 20476.1344 ANGLE = 54246.6422 DIHED = 76193.2872 1-4 NB = 25289.3743 1-4 EEL = 341158.1160 VDWAALS = 231176.8112 EELEC = -2880163.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 74540.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644522.9709 EKtot = 487824.8244 EPtot = -2132347.7953 BOND = 20665.5032 ANGLE = 54197.5397 DIHED = 76071.7637 1-4 NB = 25309.4865 1-4 EEL = 341381.0965 VDWAALS = 232027.3109 EELEC = -2882000.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 74541.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644514.6402 EKtot = 487040.6173 EPtot = -2131555.2575 BOND = 20489.3019 ANGLE = 54308.9803 DIHED = 76021.8240 1-4 NB = 25248.4120 1-4 EEL = 341302.3050 VDWAALS = 229987.3659 EELEC = -2878913.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 74542.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644522.7339 EKtot = 487751.5700 EPtot = -2132274.3039 BOND = 20495.1517 ANGLE = 54217.6874 DIHED = 76055.9719 1-4 NB = 25257.5275 1-4 EEL = 341391.4621 VDWAALS = 228855.8755 EELEC = -2878547.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 74543.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644518.4434 EKtot = 487289.3104 EPtot = -2131807.7537 BOND = 20416.5386 ANGLE = 54296.6380 DIHED = 75995.0492 1-4 NB = 25171.7664 1-4 EEL = 341191.2324 VDWAALS = 230953.8971 EELEC = -2879832.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 74544.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644519.3187 EKtot = 487507.2801 EPtot = -2132026.5987 BOND = 20401.7132 ANGLE = 54168.2925 DIHED = 76101.5275 1-4 NB = 25313.5922 1-4 EEL = 341261.4382 VDWAALS = 229943.8709 EELEC = -2879217.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 74545.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644517.1982 EKtot = 488371.4435 EPtot = -2132888.6418 BOND = 20425.2970 ANGLE = 54218.1494 DIHED = 76068.7540 1-4 NB = 25213.3235 1-4 EEL = 341210.2506 VDWAALS = 229647.8214 EELEC = -2879672.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 74546.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644516.1801 EKtot = 487824.0169 EPtot = -2132340.1969 BOND = 20601.3341 ANGLE = 53876.2595 DIHED = 76145.5613 1-4 NB = 25233.5268 1-4 EEL = 341059.1365 VDWAALS = 230113.5309 EELEC = -2879369.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 74547.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644518.2508 EKtot = 487871.6005 EPtot = -2132389.8513 BOND = 20428.8280 ANGLE = 54266.5963 DIHED = 76099.9017 1-4 NB = 25252.6791 1-4 EEL = 341123.7207 VDWAALS = 231152.6228 EELEC = -2880714.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 74548.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644520.4814 EKtot = 487231.2034 EPtot = -2131751.6848 BOND = 20388.2582 ANGLE = 54026.0779 DIHED = 76170.4872 1-4 NB = 25278.7711 1-4 EEL = 341185.0240 VDWAALS = 230500.2382 EELEC = -2879300.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 74549.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644529.7782 EKtot = 487986.6563 EPtot = -2132516.4346 BOND = 20584.4466 ANGLE = 53830.7425 DIHED = 76268.3487 1-4 NB = 25134.8005 1-4 EEL = 341364.9271 VDWAALS = 230996.6720 EELEC = -2880696.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 74550.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644519.5329 EKtot = 487641.3100 EPtot = -2132160.8430 BOND = 20553.0769 ANGLE = 54131.2075 DIHED = 76124.0567 1-4 NB = 25295.7684 1-4 EEL = 341196.9886 VDWAALS = 231110.1151 EELEC = -2880572.0560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 74551.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644518.9198 EKtot = 488039.8252 EPtot = -2132558.7450 BOND = 20572.6973 ANGLE = 54512.2135 DIHED = 76241.4405 1-4 NB = 25328.2141 1-4 EEL = 341117.6980 VDWAALS = 231011.3947 EELEC = -2881342.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 74552.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644516.2121 EKtot = 487528.1931 EPtot = -2132044.4052 BOND = 20439.5053 ANGLE = 54533.0143 DIHED = 76313.2556 1-4 NB = 25185.3053 1-4 EEL = 341108.4067 VDWAALS = 232206.8626 EELEC = -2881830.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 74553.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644517.6411 EKtot = 487401.6088 EPtot = -2131919.2499 BOND = 20481.8852 ANGLE = 54479.4637 DIHED = 76168.4409 1-4 NB = 25201.0196 1-4 EEL = 341110.7390 VDWAALS = 229594.4113 EELEC = -2878955.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 74554.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644518.4861 EKtot = 487969.6225 EPtot = -2132488.1086 BOND = 20569.5253 ANGLE = 54459.4678 DIHED = 76295.9871 1-4 NB = 25231.5920 1-4 EEL = 341520.6557 VDWAALS = 230499.9871 EELEC = -2881065.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 74555.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644516.5869 EKtot = 487856.6800 EPtot = -2132373.2669 BOND = 20726.4031 ANGLE = 54409.0093 DIHED = 76393.2306 1-4 NB = 25222.2287 1-4 EEL = 341098.9862 VDWAALS = 230532.9227 EELEC = -2880756.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 74556.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644520.2421 EKtot = 488385.9468 EPtot = -2132906.1889 BOND = 20389.3838 ANGLE = 54703.7309 DIHED = 76160.6129 1-4 NB = 25148.5537 1-4 EEL = 341050.1340 VDWAALS = 230451.0154 EELEC = -2880809.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 74557.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644520.2228 EKtot = 488271.5211 EPtot = -2132791.7439 BOND = 20479.5957 ANGLE = 54581.3417 DIHED = 76195.6680 1-4 NB = 25255.8915 1-4 EEL = 341269.6822 VDWAALS = 231014.8081 EELEC = -2881588.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 74558.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644520.9600 EKtot = 487642.5838 EPtot = -2132163.5439 BOND = 20682.4607 ANGLE = 54012.9611 DIHED = 76305.1986 1-4 NB = 25218.2969 1-4 EEL = 341107.8945 VDWAALS = 229320.2377 EELEC = -2878810.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 74559.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644521.6227 EKtot = 488162.7629 EPtot = -2132684.3856 BOND = 20367.8815 ANGLE = 53978.4132 DIHED = 76218.6132 1-4 NB = 25304.2473 1-4 EEL = 341265.8492 VDWAALS = 230679.5918 EELEC = -2880498.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 74560.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644510.5111 EKtot = 487971.3317 EPtot = -2132481.8428 BOND = 20389.4900 ANGLE = 54507.0487 DIHED = 76503.7620 1-4 NB = 25143.2260 1-4 EEL = 340963.9802 VDWAALS = 230767.2861 EELEC = -2880756.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 74561.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644515.3459 EKtot = 487932.1960 EPtot = -2132447.5418 BOND = 20499.9054 ANGLE = 54358.6859 DIHED = 76362.8446 1-4 NB = 25284.5633 1-4 EEL = 341299.6088 VDWAALS = 230805.6597 EELEC = -2881058.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 74562.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644516.4088 EKtot = 487955.4897 EPtot = -2132471.8985 BOND = 20484.0393 ANGLE = 54370.7709 DIHED = 76187.9229 1-4 NB = 25255.2308 1-4 EEL = 340937.9590 VDWAALS = 229837.4486 EELEC = -2879545.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 74563.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644515.3632 EKtot = 487879.7987 EPtot = -2132395.1619 BOND = 20444.7821 ANGLE = 54322.5746 DIHED = 76155.2145 1-4 NB = 25221.7919 1-4 EEL = 341130.1770 VDWAALS = 230160.3794 EELEC = -2879830.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 74564.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644519.2174 EKtot = 487711.8646 EPtot = -2132231.0819 BOND = 20352.4499 ANGLE = 54264.4588 DIHED = 76211.9026 1-4 NB = 25291.3026 1-4 EEL = 340988.8282 VDWAALS = 230679.4753 EELEC = -2880019.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 74565.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644523.8496 EKtot = 487788.5741 EPtot = -2132312.4237 BOND = 20343.7160 ANGLE = 54189.9650 DIHED = 76301.6441 1-4 NB = 25283.6542 1-4 EEL = 340950.0585 VDWAALS = 231223.1235 EELEC = -2880604.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 74566.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644521.8305 EKtot = 487729.9174 EPtot = -2132251.7479 BOND = 20366.5961 ANGLE = 54307.7043 DIHED = 76237.1557 1-4 NB = 25189.5268 1-4 EEL = 341104.8261 VDWAALS = 230816.1794 EELEC = -2880273.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 74567.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644523.8909 EKtot = 487574.8550 EPtot = -2132098.7459 BOND = 20555.9732 ANGLE = 54361.1676 DIHED = 76123.9051 1-4 NB = 25154.8570 1-4 EEL = 341032.2147 VDWAALS = 231621.8846 EELEC = -2880948.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 74568.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644518.2075 EKtot = 488257.6731 EPtot = -2132775.8806 BOND = 20432.1355 ANGLE = 54291.2778 DIHED = 76213.1923 1-4 NB = 25366.8405 1-4 EEL = 341515.2556 VDWAALS = 231135.8781 EELEC = -2881730.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 74569.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644521.3326 EKtot = 488993.2791 EPtot = -2133514.6116 BOND = 20428.3995 ANGLE = 54242.7263 DIHED = 76277.6562 1-4 NB = 25120.7009 1-4 EEL = 340942.0048 VDWAALS = 230421.1351 EELEC = -2880947.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 74570.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644517.5258 EKtot = 487814.9698 EPtot = -2132332.4956 BOND = 20446.6664 ANGLE = 54330.4650 DIHED = 76221.0080 1-4 NB = 25254.2488 1-4 EEL = 341084.6691 VDWAALS = 231154.5189 EELEC = -2880824.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 74571.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644513.5255 EKtot = 487982.4834 EPtot = -2132496.0090 BOND = 20409.0665 ANGLE = 54364.3175 DIHED = 76091.0627 1-4 NB = 25259.4427 1-4 EEL = 341124.0698 VDWAALS = 230680.9824 EELEC = -2880424.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 74572.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644514.1126 EKtot = 487533.0493 EPtot = -2132047.1618 BOND = 20418.6390 ANGLE = 54207.7287 DIHED = 76068.9638 1-4 NB = 25266.8675 1-4 EEL = 341274.3825 VDWAALS = 230414.5936 EELEC = -2879698.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 74573.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644510.7763 EKtot = 488024.8419 EPtot = -2132535.6182 BOND = 20528.0790 ANGLE = 54309.7685 DIHED = 76034.4216 1-4 NB = 25325.1765 1-4 EEL = 341065.3264 VDWAALS = 229996.8751 EELEC = -2879795.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 74574.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644517.9575 EKtot = 486902.0283 EPtot = -2131419.9857 BOND = 20561.4148 ANGLE = 54146.6963 DIHED = 76202.3442 1-4 NB = 25268.5931 1-4 EEL = 341141.8020 VDWAALS = 230536.4109 EELEC = -2879277.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 74575.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644517.2312 EKtot = 488024.2467 EPtot = -2132541.4779 BOND = 20482.0099 ANGLE = 54241.4329 DIHED = 76063.3564 1-4 NB = 25222.6476 1-4 EEL = 341408.1281 VDWAALS = 230183.3811 EELEC = -2880142.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 74576.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644516.9630 EKtot = 487655.9577 EPtot = -2132172.9207 BOND = 20516.9358 ANGLE = 54096.0093 DIHED = 76105.8878 1-4 NB = 25361.1907 1-4 EEL = 341349.6051 VDWAALS = 231232.2454 EELEC = -2880834.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 74577.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644516.4792 EKtot = 488402.1036 EPtot = -2132918.5828 BOND = 20563.2813 ANGLE = 54348.5094 DIHED = 76354.8806 1-4 NB = 25325.1922 1-4 EEL = 340929.0238 VDWAALS = 230703.0263 EELEC = -2881142.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 74578.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644510.7316 EKtot = 487096.0071 EPtot = -2131606.7387 BOND = 20438.6466 ANGLE = 54146.2860 DIHED = 76114.6409 1-4 NB = 25402.9161 1-4 EEL = 341404.5370 VDWAALS = 231717.7109 EELEC = -2880831.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 74579.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644519.2197 EKtot = 487404.5659 EPtot = -2131923.7856 BOND = 20506.1357 ANGLE = 54514.3487 DIHED = 76198.0600 1-4 NB = 25248.0169 1-4 EEL = 341158.8471 VDWAALS = 230698.7096 EELEC = -2880247.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 74580.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644519.0059 EKtot = 488074.3947 EPtot = -2132593.4006 BOND = 20444.1297 ANGLE = 54319.8939 DIHED = 76277.2893 1-4 NB = 25201.1281 1-4 EEL = 341363.6314 VDWAALS = 231120.6546 EELEC = -2881320.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 74581.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644523.6286 EKtot = 488085.4572 EPtot = -2132609.0858 BOND = 20534.1233 ANGLE = 54040.6707 DIHED = 76260.0047 1-4 NB = 25260.5933 1-4 EEL = 341122.8744 VDWAALS = 230157.2008 EELEC = -2879984.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 74582.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644519.6233 EKtot = 488026.1680 EPtot = -2132545.7913 BOND = 20442.6356 ANGLE = 54068.5120 DIHED = 76236.9817 1-4 NB = 25225.5896 1-4 EEL = 341127.8412 VDWAALS = 229994.9646 EELEC = -2879642.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 74583.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644512.8810 EKtot = 487256.4038 EPtot = -2131769.2848 BOND = 20438.9279 ANGLE = 54226.4342 DIHED = 76122.8804 1-4 NB = 25319.0347 1-4 EEL = 340986.9857 VDWAALS = 232169.1558 EELEC = -2881032.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 74584.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644521.2860 EKtot = 488238.0001 EPtot = -2132759.2860 BOND = 20262.5330 ANGLE = 54413.3315 DIHED = 76305.2157 1-4 NB = 25322.4770 1-4 EEL = 341251.1331 VDWAALS = 232086.4660 EELEC = -2882400.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 74585.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644518.7187 EKtot = 487788.3209 EPtot = -2132307.0396 BOND = 20493.2203 ANGLE = 54241.1213 DIHED = 76078.6137 1-4 NB = 25307.7330 1-4 EEL = 341065.5279 VDWAALS = 230641.6716 EELEC = -2880134.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 74586.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644518.4279 EKtot = 488595.8620 EPtot = -2133114.2899 BOND = 20317.5693 ANGLE = 54278.9434 DIHED = 76244.6463 1-4 NB = 25370.3611 1-4 EEL = 341212.4102 VDWAALS = 230589.2787 EELEC = -2881127.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 74587.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644523.7683 EKtot = 488404.1941 EPtot = -2132927.9625 BOND = 20604.3904 ANGLE = 54102.0770 DIHED = 76258.0077 1-4 NB = 25132.0173 1-4 EEL = 341081.6691 VDWAALS = 229491.6231 EELEC = -2879597.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 74588.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644519.7252 EKtot = 487750.7084 EPtot = -2132270.4336 BOND = 20400.9271 ANGLE = 54255.6737 DIHED = 76114.1740 1-4 NB = 25280.2474 1-4 EEL = 341312.4468 VDWAALS = 231633.9822 EELEC = -2881267.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 74589.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644516.9268 EKtot = 487552.7090 EPtot = -2132069.6358 BOND = 20402.8464 ANGLE = 54218.0482 DIHED = 76156.2748 1-4 NB = 25236.6788 1-4 EEL = 341270.4194 VDWAALS = 230516.3745 EELEC = -2879870.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 74590.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644519.2434 EKtot = 488161.9071 EPtot = -2132681.1505 BOND = 20719.1344 ANGLE = 54220.3521 DIHED = 76134.5272 1-4 NB = 25238.0706 1-4 EEL = 341027.9547 VDWAALS = 230251.7191 EELEC = -2880272.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 74591.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644517.2640 EKtot = 488485.9471 EPtot = -2133003.2111 BOND = 20393.6220 ANGLE = 54407.0729 DIHED = 76209.6178 1-4 NB = 25282.7453 1-4 EEL = 341407.6456 VDWAALS = 229109.9670 EELEC = -2879813.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 74592.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644521.8777 EKtot = 488194.3109 EPtot = -2132716.1886 BOND = 20397.1870 ANGLE = 54587.0227 DIHED = 76107.3617 1-4 NB = 25313.3591 1-4 EEL = 341322.3280 VDWAALS = 230521.2130 EELEC = -2880964.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 74593.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644522.6289 EKtot = 488534.5530 EPtot = -2133057.1819 BOND = 20609.7404 ANGLE = 54386.5238 DIHED = 76133.5283 1-4 NB = 25151.1623 1-4 EEL = 341231.2984 VDWAALS = 230784.5791 EELEC = -2881354.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 74594.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644518.2900 EKtot = 487619.5432 EPtot = -2132137.8333 BOND = 20192.3027 ANGLE = 54587.4413 DIHED = 76291.1747 1-4 NB = 25249.2459 1-4 EEL = 341246.4229 VDWAALS = 232105.4447 EELEC = -2881809.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 74595.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644512.5180 EKtot = 487743.4376 EPtot = -2132255.9557 BOND = 20477.6524 ANGLE = 54491.1783 DIHED = 76208.2783 1-4 NB = 25200.7803 1-4 EEL = 340880.7317 VDWAALS = 231625.6646 EELEC = -2881140.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 74596.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644512.1953 EKtot = 487175.8054 EPtot = -2131688.0007 BOND = 20516.5371 ANGLE = 54405.6344 DIHED = 76167.8651 1-4 NB = 25334.4833 1-4 EEL = 341197.8566 VDWAALS = 231035.3891 EELEC = -2880345.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 74597.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644518.0605 EKtot = 488295.2726 EPtot = -2132813.3331 BOND = 20411.6606 ANGLE = 54385.4607 DIHED = 76213.1236 1-4 NB = 25249.9586 1-4 EEL = 341220.6699 VDWAALS = 231688.1658 EELEC = -2881982.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 74598.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644524.0995 EKtot = 487388.4838 EPtot = -2131912.5833 BOND = 20557.5187 ANGLE = 54163.0097 DIHED = 76152.5194 1-4 NB = 25265.9548 1-4 EEL = 341049.1884 VDWAALS = 230215.0991 EELEC = -2879315.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 74599.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644514.8079 EKtot = 487300.4246 EPtot = -2131815.2325 BOND = 20512.0875 ANGLE = 54494.7022 DIHED = 76156.4437 1-4 NB = 25324.1001 1-4 EEL = 341216.3439 VDWAALS = 230325.0954 EELEC = -2879844.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 74600.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644515.8404 EKtot = 488057.1734 EPtot = -2132573.0138 BOND = 20658.8968 ANGLE = 54343.0935 DIHED = 76265.8839 1-4 NB = 25205.2227 1-4 EEL = 340847.7466 VDWAALS = 230717.5405 EELEC = -2880611.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 74601.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644518.1440 EKtot = 487599.6627 EPtot = -2132117.8067 BOND = 20502.7552 ANGLE = 54454.2655 DIHED = 76197.3476 1-4 NB = 25088.1824 1-4 EEL = 340898.1874 VDWAALS = 231154.4761 EELEC = -2880413.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 74602.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644517.0473 EKtot = 488066.0732 EPtot = -2132583.1205 BOND = 20490.2342 ANGLE = 54348.7343 DIHED = 76128.9033 1-4 NB = 25338.7109 1-4 EEL = 341310.4779 VDWAALS = 229777.5957 EELEC = -2879977.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 74603.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644517.6564 EKtot = 488239.1888 EPtot = -2132756.8452 BOND = 20472.1833 ANGLE = 54606.8519 DIHED = 76147.2867 1-4 NB = 25239.4768 1-4 EEL = 340981.9562 VDWAALS = 231172.5106 EELEC = -2881377.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 74604.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644518.9571 EKtot = 487851.9485 EPtot = -2132370.9056 BOND = 20646.8392 ANGLE = 54315.5933 DIHED = 76301.0573 1-4 NB = 25283.0735 1-4 EEL = 341046.0809 VDWAALS = 230692.7972 EELEC = -2880656.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 74605.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644512.9816 EKtot = 487799.2896 EPtot = -2132312.2712 BOND = 20415.4001 ANGLE = 54440.0968 DIHED = 76228.4662 1-4 NB = 25208.2691 1-4 EEL = 341204.9982 VDWAALS = 231138.6027 EELEC = -2880948.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 74606.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644512.8780 EKtot = 487526.4142 EPtot = -2132039.2922 BOND = 20566.2470 ANGLE = 54568.7776 DIHED = 76051.8006 1-4 NB = 25238.4084 1-4 EEL = 341462.4750 VDWAALS = 230854.4961 EELEC = -2880781.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 74607.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644513.4912 EKtot = 487477.6193 EPtot = -2131991.1105 BOND = 20549.3625 ANGLE = 54416.0243 DIHED = 76087.7575 1-4 NB = 25237.1351 1-4 EEL = 341121.1470 VDWAALS = 230726.4212 EELEC = -2880128.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 74608.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644516.1030 EKtot = 486948.3435 EPtot = -2131464.4465 BOND = 20496.3199 ANGLE = 54350.9308 DIHED = 76265.5356 1-4 NB = 25272.3255 1-4 EEL = 341183.6254 VDWAALS = 229476.7929 EELEC = -2878509.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 74609.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644516.5504 EKtot = 487679.0841 EPtot = -2132195.6345 BOND = 20466.4080 ANGLE = 54406.9931 DIHED = 76119.0445 1-4 NB = 25207.5474 1-4 EEL = 341189.8891 VDWAALS = 231179.8870 EELEC = -2880765.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 74610.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644515.7152 EKtot = 488051.7000 EPtot = -2132567.4152 BOND = 20632.3419 ANGLE = 54473.9464 DIHED = 76309.6030 1-4 NB = 25114.4244 1-4 EEL = 340918.2787 VDWAALS = 230556.1763 EELEC = -2880572.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 74611.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644518.7713 EKtot = 487500.4744 EPtot = -2132019.2458 BOND = 20343.8045 ANGLE = 54159.6562 DIHED = 76213.4176 1-4 NB = 25348.3838 1-4 EEL = 341360.4062 VDWAALS = 229807.1057 EELEC = -2879252.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 74612.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644515.6417 EKtot = 488165.3444 EPtot = -2132680.9861 BOND = 20442.3425 ANGLE = 54454.6831 DIHED = 76208.1142 1-4 NB = 25140.2444 1-4 EEL = 341080.2104 VDWAALS = 230488.1379 EELEC = -2880494.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 74613.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644517.6620 EKtot = 488051.0291 EPtot = -2132568.6911 BOND = 20471.3524 ANGLE = 54564.7395 DIHED = 76228.4233 1-4 NB = 25280.2095 1-4 EEL = 341040.8644 VDWAALS = 231958.6798 EELEC = -2882112.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 74614.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644512.6652 EKtot = 487280.8600 EPtot = -2131793.5252 BOND = 20658.2129 ANGLE = 54400.2386 DIHED = 76318.7533 1-4 NB = 25218.8818 1-4 EEL = 341109.5800 VDWAALS = 231088.1510 EELEC = -2880587.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 74615.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644510.2162 EKtot = 487426.0876 EPtot = -2131936.3038 BOND = 20808.8651 ANGLE = 54259.4856 DIHED = 76180.7329 1-4 NB = 25255.6667 1-4 EEL = 341351.8815 VDWAALS = 230998.7077 EELEC = -2880791.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 74616.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644515.4467 EKtot = 488188.9523 EPtot = -2132704.3990 BOND = 20521.7978 ANGLE = 54263.1166 DIHED = 76044.0639 1-4 NB = 25231.4682 1-4 EEL = 341491.3590 VDWAALS = 231086.6201 EELEC = -2881342.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 74617.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644515.4376 EKtot = 487094.2263 EPtot = -2131609.6639 BOND = 20531.8212 ANGLE = 54405.8279 DIHED = 76120.0284 1-4 NB = 25286.0375 1-4 EEL = 341342.1895 VDWAALS = 230059.0424 EELEC = -2879354.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 74618.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644517.9758 EKtot = 487783.0911 EPtot = -2132301.0669 BOND = 20595.8348 ANGLE = 54138.6852 DIHED = 76235.8798 1-4 NB = 25237.0677 1-4 EEL = 341171.3435 VDWAALS = 230274.6015 EELEC = -2879954.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 74619.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644519.0681 EKtot = 488058.4162 EPtot = -2132577.4843 BOND = 20508.9252 ANGLE = 54333.0503 DIHED = 76133.9367 1-4 NB = 25190.1793 1-4 EEL = 341171.0311 VDWAALS = 229861.1242 EELEC = -2879775.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 74620.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644515.4402 EKtot = 487597.8888 EPtot = -2132113.3290 BOND = 20677.7778 ANGLE = 54212.4314 DIHED = 76148.2430 1-4 NB = 25244.9807 1-4 EEL = 341197.1116 VDWAALS = 229614.9203 EELEC = -2879208.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 74621.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644517.5122 EKtot = 487527.8163 EPtot = -2132045.3285 BOND = 20571.0289 ANGLE = 54499.9368 DIHED = 76290.9524 1-4 NB = 25212.7167 1-4 EEL = 341210.7587 VDWAALS = 230206.9765 EELEC = -2880037.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 74622.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644516.9674 EKtot = 488425.5368 EPtot = -2132942.5042 BOND = 20436.4351 ANGLE = 54352.0751 DIHED = 76287.3346 1-4 NB = 25247.5705 1-4 EEL = 341094.8431 VDWAALS = 229715.1393 EELEC = -2880075.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 74623.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644518.0654 EKtot = 488157.8029 EPtot = -2132675.8683 BOND = 20501.8053 ANGLE = 54219.9118 DIHED = 76253.7580 1-4 NB = 25103.0376 1-4 EEL = 341257.5695 VDWAALS = 230410.2558 EELEC = -2880422.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 74624.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644519.0884 EKtot = 488137.8040 EPtot = -2132656.8924 BOND = 20288.7828 ANGLE = 54275.9670 DIHED = 76207.3922 1-4 NB = 25137.5514 1-4 EEL = 341226.6012 VDWAALS = 229747.3914 EELEC = -2879540.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 74625.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644516.3131 EKtot = 487738.9196 EPtot = -2132255.2327 BOND = 20423.9555 ANGLE = 54281.7584 DIHED = 76136.2833 1-4 NB = 25292.8816 1-4 EEL = 341328.9973 VDWAALS = 231512.1106 EELEC = -2881231.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 74626.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644515.7588 EKtot = 487522.8545 EPtot = -2132038.6134 BOND = 20243.0053 ANGLE = 54325.6376 DIHED = 76181.5840 1-4 NB = 25282.6251 1-4 EEL = 340876.7259 VDWAALS = 229658.0338 EELEC = -2878606.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 74627.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644519.6495 EKtot = 487768.3993 EPtot = -2132288.0488 BOND = 20433.6957 ANGLE = 54353.5391 DIHED = 76209.9846 1-4 NB = 25220.1291 1-4 EEL = 341173.8753 VDWAALS = 230618.2955 EELEC = -2880297.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 74628.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644520.4311 EKtot = 488551.8765 EPtot = -2133072.3076 BOND = 20508.9349 ANGLE = 54253.3991 DIHED = 76316.0155 1-4 NB = 25240.1437 1-4 EEL = 341362.4339 VDWAALS = 230503.2301 EELEC = -2881256.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 74629.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644512.3985 EKtot = 487653.0965 EPtot = -2132165.4950 BOND = 20654.3523 ANGLE = 54388.4390 DIHED = 76177.7045 1-4 NB = 25253.0727 1-4 EEL = 341360.7958 VDWAALS = 231430.0614 EELEC = -2881429.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 74630.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644518.9868 EKtot = 487814.3183 EPtot = -2132333.3051 BOND = 20527.8643 ANGLE = 54120.6542 DIHED = 76236.0473 1-4 NB = 25298.4074 1-4 EEL = 341349.4173 VDWAALS = 231766.6421 EELEC = -2881632.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 74631.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644521.2200 EKtot = 487699.3730 EPtot = -2132220.5930 BOND = 20275.9026 ANGLE = 54279.1983 DIHED = 76283.8805 1-4 NB = 25328.6601 1-4 EEL = 341330.0241 VDWAALS = 230377.7015 EELEC = -2880095.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 74632.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644518.8925 EKtot = 487643.6202 EPtot = -2132162.5127 BOND = 20483.4104 ANGLE = 54544.6764 DIHED = 76185.7790 1-4 NB = 25375.5564 1-4 EEL = 341059.0797 VDWAALS = 229853.4010 EELEC = -2879664.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 74633.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644518.3718 EKtot = 488202.3597 EPtot = -2132720.7315 BOND = 20517.1437 ANGLE = 54360.0232 DIHED = 76254.0191 1-4 NB = 25217.6632 1-4 EEL = 341185.7460 VDWAALS = 230919.9668 EELEC = -2881175.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 74634.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644518.5224 EKtot = 487882.7131 EPtot = -2132401.2355 BOND = 20330.3152 ANGLE = 54429.6703 DIHED = 76322.9118 1-4 NB = 25211.2561 1-4 EEL = 341303.9988 VDWAALS = 231853.1384 EELEC = -2881852.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 74635.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644515.3130 EKtot = 488070.4724 EPtot = -2132585.7855 BOND = 20464.9702 ANGLE = 54228.8696 DIHED = 76327.4988 1-4 NB = 25321.7877 1-4 EEL = 341393.4203 VDWAALS = 229764.3892 EELEC = -2880086.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 74636.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644519.3690 EKtot = 488117.1444 EPtot = -2132636.5135 BOND = 20381.3393 ANGLE = 54144.5197 DIHED = 76237.5497 1-4 NB = 25247.7552 1-4 EEL = 341206.6102 VDWAALS = 230693.7449 EELEC = -2880548.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 74637.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644510.6104 EKtot = 487977.4512 EPtot = -2132488.0615 BOND = 20641.0993 ANGLE = 54659.2307 DIHED = 76177.4082 1-4 NB = 25257.1071 1-4 EEL = 340815.4670 VDWAALS = 228977.8201 EELEC = -2879016.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 74638.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644510.1861 EKtot = 488118.2071 EPtot = -2132628.3932 BOND = 20581.4383 ANGLE = 54320.7906 DIHED = 76132.3341 1-4 NB = 25249.0360 1-4 EEL = 341127.8925 VDWAALS = 231505.3189 EELEC = -2881545.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 74639.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644508.8389 EKtot = 487961.9029 EPtot = -2132470.7419 BOND = 20824.7595 ANGLE = 54316.3852 DIHED = 76320.6557 1-4 NB = 25318.0591 1-4 EEL = 341074.5114 VDWAALS = 232412.6511 EELEC = -2882737.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 74640.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644510.1947 EKtot = 487336.9510 EPtot = -2131847.1457 BOND = 20740.5354 ANGLE = 54314.1642 DIHED = 76267.3788 1-4 NB = 25249.0649 1-4 EEL = 341104.5442 VDWAALS = 230822.0070 EELEC = -2880344.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 74641.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644515.3378 EKtot = 487614.3761 EPtot = -2132129.7139 BOND = 20426.7893 ANGLE = 54323.7648 DIHED = 76182.9987 1-4 NB = 25324.3889 1-4 EEL = 341505.2140 VDWAALS = 231030.7712 EELEC = -2880923.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 74642.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644516.4216 EKtot = 487605.5352 EPtot = -2132121.9568 BOND = 20630.7784 ANGLE = 54145.8996 DIHED = 76228.2152 1-4 NB = 25264.2560 1-4 EEL = 341284.5391 VDWAALS = 231941.4976 EELEC = -2881617.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 74643.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644513.8216 EKtot = 487262.2603 EPtot = -2131776.0819 BOND = 20687.1689 ANGLE = 54417.3303 DIHED = 76276.7531 1-4 NB = 25243.3821 1-4 EEL = 341260.6888 VDWAALS = 229879.2445 EELEC = -2879540.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 74644.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644519.1904 EKtot = 488737.2501 EPtot = -2133256.4406 BOND = 20656.8077 ANGLE = 54488.0140 DIHED = 76251.2900 1-4 NB = 25078.5831 1-4 EEL = 341091.4311 VDWAALS = 231064.7625 EELEC = -2881887.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 74645.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644517.4861 EKtot = 487964.1255 EPtot = -2132481.6116 BOND = 20716.8116 ANGLE = 54268.1577 DIHED = 76259.9006 1-4 NB = 25168.5072 1-4 EEL = 341171.1365 VDWAALS = 230843.9511 EELEC = -2880910.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 74646.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644520.6689 EKtot = 488549.8635 EPtot = -2133070.5324 BOND = 20523.9437 ANGLE = 54180.5189 DIHED = 76349.9042 1-4 NB = 25135.5634 1-4 EEL = 341163.6919 VDWAALS = 230342.0138 EELEC = -2880766.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 74647.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644510.9855 EKtot = 487699.0006 EPtot = -2132209.9861 BOND = 20332.6313 ANGLE = 54738.6562 DIHED = 76242.9813 1-4 NB = 25376.6696 1-4 EEL = 341005.0415 VDWAALS = 232115.3391 EELEC = -2882021.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 74648.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644515.9930 EKtot = 488257.3391 EPtot = -2132773.3321 BOND = 20520.1396 ANGLE = 54189.1098 DIHED = 76181.7494 1-4 NB = 25369.4094 1-4 EEL = 341250.0451 VDWAALS = 230774.5965 EELEC = -2881058.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 74649.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644515.1764 EKtot = 487302.2387 EPtot = -2131817.4151 BOND = 20441.8718 ANGLE = 54446.9624 DIHED = 76197.2804 1-4 NB = 25406.1571 1-4 EEL = 341254.1982 VDWAALS = 230937.0697 EELEC = -2880500.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 74650.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644513.0627 EKtot = 487820.1031 EPtot = -2132333.1658 BOND = 20628.5762 ANGLE = 54260.0502 DIHED = 76195.2563 1-4 NB = 25164.8207 1-4 EEL = 341320.2523 VDWAALS = 230819.6661 EELEC = -2880721.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 74651.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644513.7257 EKtot = 487662.0578 EPtot = -2132175.7835 BOND = 20427.6495 ANGLE = 54509.9707 DIHED = 76232.2575 1-4 NB = 25199.7799 1-4 EEL = 341283.1381 VDWAALS = 229679.6762 EELEC = -2879508.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 74652.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644519.1780 EKtot = 488011.7527 EPtot = -2132530.9307 BOND = 20284.9789 ANGLE = 54237.2503 DIHED = 76206.3693 1-4 NB = 25362.7558 1-4 EEL = 341458.0355 VDWAALS = 230572.7530 EELEC = -2880653.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 74653.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644510.2540 EKtot = 487395.9012 EPtot = -2131906.1552 BOND = 20399.4256 ANGLE = 54674.6504 DIHED = 76044.9721 1-4 NB = 25309.8566 1-4 EEL = 341330.8194 VDWAALS = 229811.3833 EELEC = -2879477.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 74654.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644509.7783 EKtot = 486917.6733 EPtot = -2131427.4516 BOND = 20390.5329 ANGLE = 54445.0636 DIHED = 76052.2087 1-4 NB = 25212.9891 1-4 EEL = 341258.1133 VDWAALS = 230994.3459 EELEC = -2879780.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 74655.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644518.1135 EKtot = 487471.3504 EPtot = -2131989.4639 BOND = 20432.3399 ANGLE = 54394.6045 DIHED = 76065.2358 1-4 NB = 25221.9369 1-4 EEL = 341162.9663 VDWAALS = 230055.1488 EELEC = -2879321.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 74656.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644510.6561 EKtot = 488341.9229 EPtot = -2132852.5791 BOND = 20395.2733 ANGLE = 54345.8941 DIHED = 76325.7307 1-4 NB = 25235.3197 1-4 EEL = 341162.8133 VDWAALS = 232095.7690 EELEC = -2882413.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 74657.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644509.8283 EKtot = 487211.3380 EPtot = -2131721.1664 BOND = 20862.4745 ANGLE = 54033.2658 DIHED = 76093.3549 1-4 NB = 25239.3308 1-4 EEL = 341126.6720 VDWAALS = 231032.6496 EELEC = -2880108.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 74658.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644514.4653 EKtot = 488124.4544 EPtot = -2132638.9197 BOND = 20641.2222 ANGLE = 54001.4182 DIHED = 76185.1856 1-4 NB = 25253.3298 1-4 EEL = 341230.7749 VDWAALS = 229813.2128 EELEC = -2879764.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 74659.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644506.4187 EKtot = 487344.0048 EPtot = -2131850.4234 BOND = 20395.2360 ANGLE = 54401.5862 DIHED = 76115.3224 1-4 NB = 25217.1226 1-4 EEL = 341079.4356 VDWAALS = 231236.7706 EELEC = -2880295.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 74660.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644511.0346 EKtot = 487677.3419 EPtot = -2132188.3764 BOND = 20784.7063 ANGLE = 54008.2699 DIHED = 76176.8071 1-4 NB = 25346.8629 1-4 EEL = 341211.5713 VDWAALS = 231093.1949 EELEC = -2880809.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 74661.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644516.8614 EKtot = 488299.1503 EPtot = -2132816.0117 BOND = 20378.8357 ANGLE = 54209.1685 DIHED = 76289.9906 1-4 NB = 25358.7481 1-4 EEL = 341064.1110 VDWAALS = 229453.6678 EELEC = -2879570.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 74662.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644513.6046 EKtot = 487374.7209 EPtot = -2131888.3255 BOND = 20297.0897 ANGLE = 54356.9092 DIHED = 76197.1916 1-4 NB = 25288.4355 1-4 EEL = 341355.7941 VDWAALS = 231887.7679 EELEC = -2881271.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 74663.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644510.9947 EKtot = 487572.7729 EPtot = -2132083.7677 BOND = 20479.0103 ANGLE = 54358.7497 DIHED = 76295.8619 1-4 NB = 25264.3238 1-4 EEL = 341239.2845 VDWAALS = 232768.9333 EELEC = -2882489.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 74664.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644514.4862 EKtot = 488011.1368 EPtot = -2132525.6230 BOND = 20586.9474 ANGLE = 54176.1732 DIHED = 76117.1183 1-4 NB = 25214.7615 1-4 EEL = 341225.1690 VDWAALS = 231160.5973 EELEC = -2881006.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 74665.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644512.9348 EKtot = 487915.9576 EPtot = -2132428.8924 BOND = 20328.7997 ANGLE = 53755.2841 DIHED = 76249.0396 1-4 NB = 25383.1010 1-4 EEL = 341297.1435 VDWAALS = 230785.3828 EELEC = -2880227.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 74666.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644510.0695 EKtot = 487504.5293 EPtot = -2132014.5988 BOND = 20428.1779 ANGLE = 53993.0596 DIHED = 76285.6923 1-4 NB = 25273.6504 1-4 EEL = 341475.7419 VDWAALS = 230539.7635 EELEC = -2880010.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 74667.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644512.2386 EKtot = 487798.6992 EPtot = -2132310.9379 BOND = 20691.1955 ANGLE = 53781.5483 DIHED = 76129.0233 1-4 NB = 25168.6077 1-4 EEL = 340954.2373 VDWAALS = 230682.0850 EELEC = -2879717.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 74668.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644508.4442 EKtot = 487695.5101 EPtot = -2132203.9543 BOND = 20450.3545 ANGLE = 54493.2734 DIHED = 76359.5508 1-4 NB = 25159.4791 1-4 EEL = 341097.1034 VDWAALS = 230942.2719 EELEC = -2880705.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 74669.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644509.7870 EKtot = 487015.3633 EPtot = -2131525.1503 BOND = 20223.3001 ANGLE = 54533.9052 DIHED = 76368.2058 1-4 NB = 25359.5071 1-4 EEL = 340900.1397 VDWAALS = 230098.4486 EELEC = -2879008.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 74670.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644513.2019 EKtot = 487445.0461 EPtot = -2131958.2481 BOND = 20361.3759 ANGLE = 54250.8207 DIHED = 76138.7543 1-4 NB = 25208.3827 1-4 EEL = 341109.7583 VDWAALS = 230483.8331 EELEC = -2879511.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 74671.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644511.7375 EKtot = 487450.0772 EPtot = -2131961.8146 BOND = 20499.6364 ANGLE = 54180.5717 DIHED = 76112.2717 1-4 NB = 25285.3601 1-4 EEL = 341045.1147 VDWAALS = 231340.2674 EELEC = -2880425.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 74672.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644508.1681 EKtot = 487924.2191 EPtot = -2132432.3872 BOND = 20404.0891 ANGLE = 54434.9149 DIHED = 76079.1953 1-4 NB = 25242.0890 1-4 EEL = 341321.6720 VDWAALS = 230032.3691 EELEC = -2879946.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 74673.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644513.5127 EKtot = 487779.6892 EPtot = -2132293.2020 BOND = 20333.1403 ANGLE = 54239.0192 DIHED = 76216.0812 1-4 NB = 25354.3292 1-4 EEL = 341126.7655 VDWAALS = 231085.3826 EELEC = -2880647.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 74674.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644519.4796 EKtot = 487299.1498 EPtot = -2131818.6294 BOND = 20301.0522 ANGLE = 54265.8764 DIHED = 76247.9251 1-4 NB = 25342.4537 1-4 EEL = 341327.2375 VDWAALS = 230364.3347 EELEC = -2879667.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 74675.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644510.8036 EKtot = 487449.4364 EPtot = -2131960.2400 BOND = 20553.4747 ANGLE = 54214.7752 DIHED = 76343.7462 1-4 NB = 25184.7672 1-4 EEL = 341300.1518 VDWAALS = 231084.8289 EELEC = -2880641.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 74676.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644520.3652 EKtot = 488862.3621 EPtot = -2133382.7273 BOND = 20218.8943 ANGLE = 54247.5165 DIHED = 75980.2776 1-4 NB = 25280.6600 1-4 EEL = 341326.7181 VDWAALS = 231223.6590 EELEC = -2881660.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 74677.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644517.5309 EKtot = 488119.8666 EPtot = -2132637.3975 BOND = 20310.9975 ANGLE = 54435.2421 DIHED = 76226.8367 1-4 NB = 25237.2122 1-4 EEL = 340860.3739 VDWAALS = 230979.8059 EELEC = -2880687.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 74678.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644518.2020 EKtot = 487959.4589 EPtot = -2132477.6608 BOND = 20223.8427 ANGLE = 54356.3922 DIHED = 76283.2814 1-4 NB = 25268.8614 1-4 EEL = 341321.9603 VDWAALS = 229974.3304 EELEC = -2879906.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 74679.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644510.8324 EKtot = 487666.3779 EPtot = -2132177.2103 BOND = 20383.7136 ANGLE = 54268.7887 DIHED = 76097.8255 1-4 NB = 25261.0206 1-4 EEL = 341161.1054 VDWAALS = 230112.2466 EELEC = -2879461.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 74680.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644510.2176 EKtot = 487109.7456 EPtot = -2131619.9632 BOND = 20426.2443 ANGLE = 54386.0305 DIHED = 76168.7386 1-4 NB = 25205.1328 1-4 EEL = 341137.9792 VDWAALS = 230493.9749 EELEC = -2879438.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 74681.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644511.5160 EKtot = 487770.3798 EPtot = -2132281.8957 BOND = 20555.1605 ANGLE = 54274.6767 DIHED = 76210.8630 1-4 NB = 25272.5428 1-4 EEL = 341323.8345 VDWAALS = 233635.7768 EELEC = -2883554.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 74682.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644514.2318 EKtot = 488333.9285 EPtot = -2132848.1603 BOND = 20387.2810 ANGLE = 53959.4996 DIHED = 76269.7929 1-4 NB = 25335.9391 1-4 EEL = 341176.3007 VDWAALS = 231268.1749 EELEC = -2881245.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 74683.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644513.5160 EKtot = 488203.1362 EPtot = -2132716.6522 BOND = 20557.0747 ANGLE = 54296.3896 DIHED = 76236.1776 1-4 NB = 25159.6273 1-4 EEL = 341140.6142 VDWAALS = 232236.1750 EELEC = -2882342.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 74684.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644512.2677 EKtot = 487317.6302 EPtot = -2131829.8979 BOND = 20548.9494 ANGLE = 54093.3359 DIHED = 76316.4156 1-4 NB = 25172.7732 1-4 EEL = 341006.2942 VDWAALS = 230942.3563 EELEC = -2879910.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 74685.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644508.5628 EKtot = 487855.6816 EPtot = -2132364.2444 BOND = 20540.7120 ANGLE = 54459.6828 DIHED = 76372.6405 1-4 NB = 25335.3724 1-4 EEL = 341169.1343 VDWAALS = 231731.6294 EELEC = -2881973.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 74686.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644511.4965 EKtot = 488038.1451 EPtot = -2132549.6417 BOND = 20532.2704 ANGLE = 54319.2143 DIHED = 76321.3064 1-4 NB = 25202.2452 1-4 EEL = 341120.3526 VDWAALS = 229856.7454 EELEC = -2879901.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 74687.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644511.5105 EKtot = 487715.2383 EPtot = -2132226.7488 BOND = 20309.9772 ANGLE = 54277.7606 DIHED = 76304.6694 1-4 NB = 25311.8913 1-4 EEL = 341229.1807 VDWAALS = 230851.3559 EELEC = -2880511.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 74688.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644506.5639 EKtot = 487148.9433 EPtot = -2131655.5072 BOND = 20463.5621 ANGLE = 54477.8556 DIHED = 76268.4390 1-4 NB = 25365.5118 1-4 EEL = 341264.1598 VDWAALS = 230825.6203 EELEC = -2880320.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 74689.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644514.9525 EKtot = 487675.1873 EPtot = -2132190.1397 BOND = 20255.7538 ANGLE = 54279.7493 DIHED = 76211.6294 1-4 NB = 25246.0939 1-4 EEL = 341097.7017 VDWAALS = 231198.3216 EELEC = -2880479.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 74690.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644513.8368 EKtot = 487846.1178 EPtot = -2132359.9547 BOND = 20325.9708 ANGLE = 54389.3626 DIHED = 76157.4328 1-4 NB = 25263.7395 1-4 EEL = 341075.8857 VDWAALS = 231279.7604 EELEC = -2880852.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 74691.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644519.7363 EKtot = 487599.3776 EPtot = -2132119.1140 BOND = 20333.0983 ANGLE = 54491.8164 DIHED = 76238.9238 1-4 NB = 25221.8878 1-4 EEL = 340975.2673 VDWAALS = 228524.0634 EELEC = -2877904.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 74692.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644517.9096 EKtot = 488235.4032 EPtot = -2132753.3128 BOND = 20302.2842 ANGLE = 54111.4691 DIHED = 76070.7336 1-4 NB = 25370.0847 1-4 EEL = 341313.5250 VDWAALS = 230405.1065 EELEC = -2880326.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 74693.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644512.0012 EKtot = 487780.5163 EPtot = -2132292.5176 BOND = 20135.2226 ANGLE = 54610.7919 DIHED = 76248.7567 1-4 NB = 25321.0417 1-4 EEL = 341284.6842 VDWAALS = 231646.2614 EELEC = -2881539.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 74694.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644513.0682 EKtot = 487255.9404 EPtot = -2131769.0086 BOND = 20336.2363 ANGLE = 54160.3310 DIHED = 75989.4385 1-4 NB = 25383.2362 1-4 EEL = 341318.9266 VDWAALS = 231767.5317 EELEC = -2880724.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 74695.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644512.5155 EKtot = 487675.7214 EPtot = -2132188.2369 BOND = 20312.8943 ANGLE = 54339.7471 DIHED = 76286.7122 1-4 NB = 25275.8425 1-4 EEL = 341070.5347 VDWAALS = 230676.2336 EELEC = -2880150.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 74696.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644512.6344 EKtot = 487873.6338 EPtot = -2132386.2681 BOND = 20319.1483 ANGLE = 54033.9790 DIHED = 76247.2824 1-4 NB = 25388.0471 1-4 EEL = 341158.2179 VDWAALS = 230780.0107 EELEC = -2880312.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 74697.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644509.8632 EKtot = 488065.0144 EPtot = -2132574.8777 BOND = 20425.4699 ANGLE = 54156.6832 DIHED = 76280.4251 1-4 NB = 25244.4714 1-4 EEL = 340943.3310 VDWAALS = 230491.1628 EELEC = -2880116.4212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 74698.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644516.4263 EKtot = 487584.5282 EPtot = -2132100.9545 BOND = 20587.6767 ANGLE = 54458.1392 DIHED = 76277.9910 1-4 NB = 25266.4430 1-4 EEL = 341082.0740 VDWAALS = 230668.5118 EELEC = -2880441.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 74699.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644514.7149 EKtot = 488719.1346 EPtot = -2133233.8494 BOND = 20429.2346 ANGLE = 54040.8227 DIHED = 76054.8907 1-4 NB = 25285.2335 1-4 EEL = 341132.4261 VDWAALS = 230386.7078 EELEC = -2880563.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 74700.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644511.3687 EKtot = 487993.5508 EPtot = -2132504.9196 BOND = 20359.6627 ANGLE = 54249.0688 DIHED = 76164.1933 1-4 NB = 25250.4692 1-4 EEL = 341321.1850 VDWAALS = 230220.6030 EELEC = -2880070.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 74701.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644514.1680 EKtot = 487478.9402 EPtot = -2131993.1082 BOND = 20403.6916 ANGLE = 54248.6845 DIHED = 76194.0868 1-4 NB = 25321.9092 1-4 EEL = 340989.2268 VDWAALS = 230446.9300 EELEC = -2879597.6371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 74702.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644518.9392 EKtot = 488094.1601 EPtot = -2132613.0993 BOND = 20319.2577 ANGLE = 54500.0614 DIHED = 76223.1242 1-4 NB = 25287.7470 1-4 EEL = 341146.4691 VDWAALS = 232216.1603 EELEC = -2882305.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 74703.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644513.9116 EKtot = 487709.5383 EPtot = -2132223.4499 BOND = 20569.4618 ANGLE = 54076.4184 DIHED = 76280.8847 1-4 NB = 25307.3522 1-4 EEL = 340883.3667 VDWAALS = 231606.6901 EELEC = -2880947.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 74704.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644519.1963 EKtot = 487448.6832 EPtot = -2131967.8795 BOND = 20506.2359 ANGLE = 54128.2812 DIHED = 76160.4927 1-4 NB = 25284.6870 1-4 EEL = 341173.1217 VDWAALS = 230469.2884 EELEC = -2879689.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 74705.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644513.6558 EKtot = 487409.7053 EPtot = -2131923.3611 BOND = 20306.4168 ANGLE = 54270.9024 DIHED = 76217.3717 1-4 NB = 25297.6696 1-4 EEL = 341381.1975 VDWAALS = 230506.6468 EELEC = -2879903.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 74706.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644506.0531 EKtot = 487718.3011 EPtot = -2132224.3542 BOND = 20468.1109 ANGLE = 54132.0288 DIHED = 76140.3497 1-4 NB = 25243.8334 1-4 EEL = 341144.8380 VDWAALS = 230887.1344 EELEC = -2880240.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 74707.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644514.7702 EKtot = 487599.9142 EPtot = -2132114.6844 BOND = 20346.9588 ANGLE = 54092.8797 DIHED = 76277.6527 1-4 NB = 25304.7584 1-4 EEL = 341000.0338 VDWAALS = 231056.8301 EELEC = -2880193.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 74708.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644514.9832 EKtot = 487795.5621 EPtot = -2132310.5453 BOND = 20261.4646 ANGLE = 54361.4537 DIHED = 76191.6261 1-4 NB = 25117.6272 1-4 EEL = 341152.3665 VDWAALS = 231689.7416 EELEC = -2881084.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 74709.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644509.3472 EKtot = 487460.2556 EPtot = -2131969.6027 BOND = 20460.8595 ANGLE = 54573.0673 DIHED = 76184.8569 1-4 NB = 25310.3206 1-4 EEL = 340987.1623 VDWAALS = 230114.4473 EELEC = -2879600.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 74710.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644516.6965 EKtot = 487482.2633 EPtot = -2131998.9598 BOND = 20456.4703 ANGLE = 54253.5766 DIHED = 76157.3923 1-4 NB = 25293.8891 1-4 EEL = 341264.9297 VDWAALS = 230148.6352 EELEC = -2879573.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 74711.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644513.5247 EKtot = 487758.8721 EPtot = -2132272.3968 BOND = 20351.3142 ANGLE = 53932.5884 DIHED = 76223.3826 1-4 NB = 25295.4887 1-4 EEL = 341256.5093 VDWAALS = 230336.7134 EELEC = -2879668.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 74712.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644518.7171 EKtot = 488289.5948 EPtot = -2132808.3119 BOND = 20437.3442 ANGLE = 54266.5204 DIHED = 76231.4348 1-4 NB = 25273.8514 1-4 EEL = 341026.2040 VDWAALS = 231456.9541 EELEC = -2881500.6209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 74713.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644512.6795 EKtot = 488249.4865 EPtot = -2132762.1661 BOND = 20487.9506 ANGLE = 54344.5533 DIHED = 76229.2856 1-4 NB = 25235.2801 1-4 EEL = 340971.2331 VDWAALS = 232048.1150 EELEC = -2882078.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 74714.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644507.9748 EKtot = 487147.9589 EPtot = -2131655.9337 BOND = 20544.1866 ANGLE = 54495.8666 DIHED = 76178.8837 1-4 NB = 25224.3804 1-4 EEL = 341121.0823 VDWAALS = 230444.1546 EELEC = -2879664.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 74715.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644513.1901 EKtot = 487983.6164 EPtot = -2132496.8065 BOND = 20485.9343 ANGLE = 54415.1962 DIHED = 76162.4376 1-4 NB = 25164.6761 1-4 EEL = 341005.5870 VDWAALS = 230731.2644 EELEC = -2880461.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 74716.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644510.5540 EKtot = 487324.0244 EPtot = -2131834.5784 BOND = 20552.4405 ANGLE = 54180.3708 DIHED = 76404.0424 1-4 NB = 25187.7235 1-4 EEL = 341059.7269 VDWAALS = 231427.5364 EELEC = -2880646.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 74717.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644510.4889 EKtot = 488291.8017 EPtot = -2132802.2906 BOND = 20373.7985 ANGLE = 54468.8257 DIHED = 76198.0774 1-4 NB = 25233.8661 1-4 EEL = 341066.6919 VDWAALS = 230939.4098 EELEC = -2881082.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 74718.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644514.1382 EKtot = 488003.9388 EPtot = -2132518.0770 BOND = 20384.4186 ANGLE = 54340.5556 DIHED = 76171.7379 1-4 NB = 25234.6124 1-4 EEL = 341051.5699 VDWAALS = 230732.3227 EELEC = -2880433.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 74719.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644517.5131 EKtot = 487386.6959 EPtot = -2131904.2090 BOND = 20357.5470 ANGLE = 54115.3547 DIHED = 76163.1306 1-4 NB = 25233.6796 1-4 EEL = 341282.4320 VDWAALS = 230125.3778 EELEC = -2879181.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 74720.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644513.2546 EKtot = 487360.2892 EPtot = -2131873.5438 BOND = 20413.0972 ANGLE = 54366.9927 DIHED = 76074.2335 1-4 NB = 25199.8349 1-4 EEL = 341041.4705 VDWAALS = 229237.3290 EELEC = -2878206.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 74721.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644515.6869 EKtot = 488668.2213 EPtot = -2133183.9082 BOND = 20239.7093 ANGLE = 54077.2427 DIHED = 76077.5777 1-4 NB = 25425.4499 1-4 EEL = 341208.9415 VDWAALS = 230279.3530 EELEC = -2880492.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 74722.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644519.9142 EKtot = 488374.3889 EPtot = -2132894.3030 BOND = 20487.2134 ANGLE = 54128.1037 DIHED = 76222.8362 1-4 NB = 25285.5985 1-4 EEL = 341077.9948 VDWAALS = 230186.6032 EELEC = -2880282.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 74723.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644518.8278 EKtot = 486996.3459 EPtot = -2131515.1737 BOND = 20511.1566 ANGLE = 54291.7848 DIHED = 76098.9513 1-4 NB = 25162.9111 1-4 EEL = 341114.9901 VDWAALS = 230296.8495 EELEC = -2878991.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 74724.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644516.4931 EKtot = 487732.6696 EPtot = -2132249.1627 BOND = 20589.9182 ANGLE = 54220.3037 DIHED = 76090.0384 1-4 NB = 25235.1639 1-4 EEL = 341029.6515 VDWAALS = 231250.1974 EELEC = -2880664.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 74725.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644512.6721 EKtot = 487789.1631 EPtot = -2132301.8352 BOND = 20387.9223 ANGLE = 54068.6486 DIHED = 76120.0611 1-4 NB = 25191.0641 1-4 EEL = 341087.0968 VDWAALS = 230641.3250 EELEC = -2879797.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 74726.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644509.9794 EKtot = 487224.4043 EPtot = -2131734.3837 BOND = 20424.1004 ANGLE = 54292.7855 DIHED = 76237.8990 1-4 NB = 25202.1330 1-4 EEL = 341068.5570 VDWAALS = 230858.3724 EELEC = -2879818.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 74727.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644515.2788 EKtot = 488054.6775 EPtot = -2132569.9563 BOND = 20534.6869 ANGLE = 54100.0017 DIHED = 76004.6822 1-4 NB = 25166.4593 1-4 EEL = 340691.9149 VDWAALS = 230403.2688 EELEC = -2879470.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 74728.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644504.2537 EKtot = 487752.9489 EPtot = -2132257.2026 BOND = 20476.6881 ANGLE = 54439.0283 DIHED = 76304.3040 1-4 NB = 25144.1208 1-4 EEL = 341135.7755 VDWAALS = 230309.8179 EELEC = -2880066.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 74729.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644518.6801 EKtot = 488000.4723 EPtot = -2132519.1524 BOND = 20471.0931 ANGLE = 54306.2150 DIHED = 76256.5102 1-4 NB = 25201.3378 1-4 EEL = 341102.6222 VDWAALS = 229719.4020 EELEC = -2879576.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 74730.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644520.5241 EKtot = 488294.3060 EPtot = -2132814.8301 BOND = 20518.8241 ANGLE = 54346.4944 DIHED = 76195.6368 1-4 NB = 25367.3456 1-4 EEL = 341164.1650 VDWAALS = 230079.2834 EELEC = -2880486.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 74731.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644515.3990 EKtot = 487624.6756 EPtot = -2132140.0746 BOND = 20354.9722 ANGLE = 54363.2634 DIHED = 76249.4643 1-4 NB = 25256.6130 1-4 EEL = 341164.0182 VDWAALS = 229731.1985 EELEC = -2879259.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 74732.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644521.1613 EKtot = 488412.0233 EPtot = -2132933.1845 BOND = 20394.3800 ANGLE = 54253.6157 DIHED = 76253.9753 1-4 NB = 25291.4457 1-4 EEL = 341298.8134 VDWAALS = 231275.9803 EELEC = -2881701.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 74733.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644519.5695 EKtot = 487856.0526 EPtot = -2132375.6221 BOND = 20491.3136 ANGLE = 54205.7394 DIHED = 76270.2848 1-4 NB = 25342.8100 1-4 EEL = 341075.4612 VDWAALS = 229542.6660 EELEC = -2879303.8972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 74734.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644514.7795 EKtot = 487764.8599 EPtot = -2132279.6394 BOND = 20620.3975 ANGLE = 54486.1652 DIHED = 76223.4801 1-4 NB = 25208.1269 1-4 EEL = 340906.1157 VDWAALS = 230938.5888 EELEC = -2880662.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 74735.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644518.9667 EKtot = 488268.8724 EPtot = -2132787.8391 BOND = 20560.1351 ANGLE = 54336.4503 DIHED = 76272.2483 1-4 NB = 25165.3782 1-4 EEL = 341124.3376 VDWAALS = 229518.5974 EELEC = -2879764.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 74736.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644517.2669 EKtot = 487713.6547 EPtot = -2132230.9216 BOND = 20522.9657 ANGLE = 54260.4079 DIHED = 76175.4137 1-4 NB = 25200.5532 1-4 EEL = 341202.5278 VDWAALS = 229099.3037 EELEC = -2878692.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 74737.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644514.7321 EKtot = 487807.0754 EPtot = -2132321.8075 BOND = 20480.8593 ANGLE = 54463.2806 DIHED = 76160.2120 1-4 NB = 25369.3425 1-4 EEL = 341240.7733 VDWAALS = 230516.6292 EELEC = -2880552.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 74738.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644517.1473 EKtot = 487807.2338 EPtot = -2132324.3811 BOND = 20560.5054 ANGLE = 54411.2565 DIHED = 76185.8644 1-4 NB = 25186.9207 1-4 EEL = 340874.0983 VDWAALS = 230681.9097 EELEC = -2880224.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 74739.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644517.3531 EKtot = 488072.5999 EPtot = -2132589.9531 BOND = 20357.8091 ANGLE = 54412.2524 DIHED = 76287.4964 1-4 NB = 25278.9187 1-4 EEL = 341186.7532 VDWAALS = 230035.2291 EELEC = -2880148.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 74740.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644510.7876 EKtot = 487269.4836 EPtot = -2131780.2712 BOND = 20531.6714 ANGLE = 54358.7980 DIHED = 76186.5009 1-4 NB = 25192.2258 1-4 EEL = 341041.7685 VDWAALS = 231053.6383 EELEC = -2880144.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 74741.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644512.7320 EKtot = 487758.0086 EPtot = -2132270.7406 BOND = 20665.7586 ANGLE = 54509.8492 DIHED = 76135.2622 1-4 NB = 25236.7368 1-4 EEL = 341120.4348 VDWAALS = 231357.8567 EELEC = -2881296.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 74742.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644510.2311 EKtot = 487339.3830 EPtot = -2131849.6141 BOND = 20511.7115 ANGLE = 54247.5028 DIHED = 76172.4124 1-4 NB = 25315.2228 1-4 EEL = 341247.7052 VDWAALS = 229061.9445 EELEC = -2878406.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 74743.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644503.0087 EKtot = 487448.1759 EPtot = -2131951.1846 BOND = 20370.6085 ANGLE = 54528.2546 DIHED = 76245.9063 1-4 NB = 25245.6112 1-4 EEL = 341108.8082 VDWAALS = 231900.3741 EELEC = -2881350.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 74744.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644509.7328 EKtot = 488171.6402 EPtot = -2132681.3729 BOND = 20384.8806 ANGLE = 54492.5845 DIHED = 76231.2655 1-4 NB = 25244.4045 1-4 EEL = 341070.4272 VDWAALS = 230160.7911 EELEC = -2880265.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 74745.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644511.4513 EKtot = 487877.1838 EPtot = -2132388.6351 BOND = 20518.8735 ANGLE = 54438.9145 DIHED = 76157.9061 1-4 NB = 25267.4798 1-4 EEL = 341190.1374 VDWAALS = 231368.8503 EELEC = -2881330.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 74746.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644513.6596 EKtot = 487463.7529 EPtot = -2131977.4125 BOND = 20600.6874 ANGLE = 54511.5594 DIHED = 76125.9728 1-4 NB = 25183.9157 1-4 EEL = 341122.3917 VDWAALS = 229803.4163 EELEC = -2879325.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 74747.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644515.0058 EKtot = 488431.3654 EPtot = -2132946.3712 BOND = 20417.0566 ANGLE = 54689.3387 DIHED = 76394.4593 1-4 NB = 25311.0384 1-4 EEL = 341173.5956 VDWAALS = 231476.1000 EELEC = -2882407.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 74748.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644512.7523 EKtot = 488346.8410 EPtot = -2132859.5933 BOND = 20626.5583 ANGLE = 54451.6605 DIHED = 76153.3892 1-4 NB = 25320.0120 1-4 EEL = 341275.5678 VDWAALS = 232498.2484 EELEC = -2883185.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 74749.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644516.4572 EKtot = 488487.4402 EPtot = -2133003.8974 BOND = 20602.9869 ANGLE = 54076.7637 DIHED = 76316.8527 1-4 NB = 25193.7015 1-4 EEL = 341109.8304 VDWAALS = 230741.9557 EELEC = -2881045.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 74750.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644512.8770 EKtot = 487709.0543 EPtot = -2132221.9313 BOND = 20259.1479 ANGLE = 54359.0841 DIHED = 76261.4223 1-4 NB = 25407.8848 1-4 EEL = 341180.4913 VDWAALS = 231719.0546 EELEC = -2881409.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 74751.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644507.4146 EKtot = 487476.9865 EPtot = -2131984.4011 BOND = 20723.9815 ANGLE = 54147.2861 DIHED = 76376.5754 1-4 NB = 25265.9760 1-4 EEL = 341254.5069 VDWAALS = 230917.1638 EELEC = -2880669.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 74752.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644510.6602 EKtot = 488149.8171 EPtot = -2132660.4773 BOND = 20244.0270 ANGLE = 54577.7197 DIHED = 76029.7332 1-4 NB = 25254.0144 1-4 EEL = 341145.8626 VDWAALS = 229751.7241 EELEC = -2879663.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 74753.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644512.7023 EKtot = 488144.7118 EPtot = -2132657.4141 BOND = 20367.5009 ANGLE = 54661.0393 DIHED = 76228.3230 1-4 NB = 25277.5277 1-4 EEL = 341040.1046 VDWAALS = 230602.7938 EELEC = -2880834.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 74754.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644517.0736 EKtot = 487964.8720 EPtot = -2132481.9456 BOND = 20392.5632 ANGLE = 54542.6752 DIHED = 76114.9784 1-4 NB = 25263.6640 1-4 EEL = 341093.8725 VDWAALS = 230347.5306 EELEC = -2880237.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 74755.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644515.8819 EKtot = 488196.1991 EPtot = -2132712.0811 BOND = 20494.6803 ANGLE = 54574.8319 DIHED = 76167.7946 1-4 NB = 25313.8769 1-4 EEL = 340888.0354 VDWAALS = 230150.0514 EELEC = -2880301.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 74756.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644512.8697 EKtot = 487836.7902 EPtot = -2132349.6599 BOND = 20483.0246 ANGLE = 54500.0944 DIHED = 76221.7064 1-4 NB = 25162.5575 1-4 EEL = 341150.2097 VDWAALS = 229693.3671 EELEC = -2879560.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 74757.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644512.2524 EKtot = 487724.1853 EPtot = -2132236.4377 BOND = 20459.8210 ANGLE = 54316.3290 DIHED = 76323.5442 1-4 NB = 25265.9193 1-4 EEL = 340995.1691 VDWAALS = 230308.9754 EELEC = -2879906.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 74758.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644514.6579 EKtot = 488034.6355 EPtot = -2132549.2934 BOND = 20418.6863 ANGLE = 54454.8849 DIHED = 76050.9127 1-4 NB = 25376.0810 1-4 EEL = 341369.5022 VDWAALS = 230325.1857 EELEC = -2880544.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 74759.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644509.7236 EKtot = 487631.5081 EPtot = -2132141.2316 BOND = 20621.8592 ANGLE = 54363.4648 DIHED = 76230.5918 1-4 NB = 25256.4101 1-4 EEL = 341173.2616 VDWAALS = 230727.6203 EELEC = -2880514.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 74760.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644514.1537 EKtot = 487906.2989 EPtot = -2132420.4526 BOND = 20591.8680 ANGLE = 54260.8133 DIHED = 76188.0627 1-4 NB = 25253.9627 1-4 EEL = 341101.1255 VDWAALS = 230944.2640 EELEC = -2880760.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 74761.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644510.9230 EKtot = 487352.3653 EPtot = -2131863.2883 BOND = 20656.8468 ANGLE = 54250.2252 DIHED = 75931.9929 1-4 NB = 25110.6815 1-4 EEL = 341142.2435 VDWAALS = 231919.6009 EELEC = -2880874.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 74762.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644509.5894 EKtot = 487465.5926 EPtot = -2131975.1820 BOND = 20325.6533 ANGLE = 54538.6460 DIHED = 76198.7595 1-4 NB = 25273.6464 1-4 EEL = 340919.0330 VDWAALS = 231015.1056 EELEC = -2880246.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 74763.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644505.8709 EKtot = 487433.9474 EPtot = -2131939.8183 BOND = 20559.1487 ANGLE = 54462.7708 DIHED = 76176.5702 1-4 NB = 25299.9502 1-4 EEL = 341239.9241 VDWAALS = 231509.7005 EELEC = -2881187.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 74764.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644506.0406 EKtot = 486918.4897 EPtot = -2131424.5303 BOND = 20599.3432 ANGLE = 54324.9292 DIHED = 76162.3177 1-4 NB = 25419.0097 1-4 EEL = 341146.7064 VDWAALS = 230512.1797 EELEC = -2879589.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 74765.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644515.0182 EKtot = 487000.9469 EPtot = -2131515.9650 BOND = 20430.6451 ANGLE = 54377.4789 DIHED = 76200.6989 1-4 NB = 25301.8576 1-4 EEL = 341089.1898 VDWAALS = 230246.4170 EELEC = -2879162.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 74766.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644511.4876 EKtot = 487731.3129 EPtot = -2132242.8005 BOND = 20671.7169 ANGLE = 54540.7657 DIHED = 76253.0992 1-4 NB = 25273.0468 1-4 EEL = 340945.9975 VDWAALS = 230730.7261 EELEC = -2880658.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 74767.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644513.2201 EKtot = 488363.4188 EPtot = -2132876.6389 BOND = 20514.0193 ANGLE = 54229.3694 DIHED = 76208.9607 1-4 NB = 25288.0879 1-4 EEL = 341221.4163 VDWAALS = 230434.5900 EELEC = -2880773.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 74768.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644507.4133 EKtot = 487121.2084 EPtot = -2131628.6218 BOND = 20690.4369 ANGLE = 54677.6828 DIHED = 76286.2496 1-4 NB = 25173.8255 1-4 EEL = 340788.5086 VDWAALS = 231376.6687 EELEC = -2880621.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 74769.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644512.7661 EKtot = 488519.6700 EPtot = -2133032.4361 BOND = 20424.8726 ANGLE = 54415.0328 DIHED = 76217.1749 1-4 NB = 25250.6852 1-4 EEL = 341019.8397 VDWAALS = 231587.2175 EELEC = -2881947.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 74770.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644513.8684 EKtot = 488135.9473 EPtot = -2132649.8157 BOND = 20707.6491 ANGLE = 54279.4471 DIHED = 76262.0566 1-4 NB = 25361.0926 1-4 EEL = 341286.8129 VDWAALS = 230416.1039 EELEC = -2880962.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 74771.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644508.1725 EKtot = 487645.2569 EPtot = -2132153.4295 BOND = 20333.7031 ANGLE = 54384.0214 DIHED = 76159.4145 1-4 NB = 25242.2563 1-4 EEL = 341132.6262 VDWAALS = 231399.5023 EELEC = -2880804.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 74772.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644502.0927 EKtot = 487388.5968 EPtot = -2131890.6895 BOND = 20710.0810 ANGLE = 54520.3297 DIHED = 76253.9716 1-4 NB = 25249.0633 1-4 EEL = 341052.8405 VDWAALS = 231699.2381 EELEC = -2881376.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 74773.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644512.2941 EKtot = 487555.5680 EPtot = -2132067.8621 BOND = 20393.6252 ANGLE = 54460.1047 DIHED = 76264.3431 1-4 NB = 25388.2180 1-4 EEL = 341039.3997 VDWAALS = 231585.2064 EELEC = -2881198.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 74774.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644508.6780 EKtot = 488076.4685 EPtot = -2132585.1466 BOND = 20600.1347 ANGLE = 54169.3709 DIHED = 76319.3558 1-4 NB = 25297.0896 1-4 EEL = 341079.5091 VDWAALS = 229488.4146 EELEC = -2879539.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 74775.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644511.0159 EKtot = 487934.8738 EPtot = -2132445.8896 BOND = 20264.6376 ANGLE = 54328.5355 DIHED = 76256.5053 1-4 NB = 25439.6607 1-4 EEL = 341303.0709 VDWAALS = 229917.4031 EELEC = -2879955.7027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 74776.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644511.8362 EKtot = 488425.6217 EPtot = -2132937.4579 BOND = 20499.5622 ANGLE = 54202.1678 DIHED = 76434.0643 1-4 NB = 25296.9031 1-4 EEL = 341219.5839 VDWAALS = 231190.5178 EELEC = -2881780.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 74777.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644513.1839 EKtot = 488652.2112 EPtot = -2133165.3950 BOND = 20485.5588 ANGLE = 54172.7892 DIHED = 76393.3446 1-4 NB = 25206.7262 1-4 EEL = 341427.8926 VDWAALS = 231998.4870 EELEC = -2882850.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 74778.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644519.3251 EKtot = 488337.9032 EPtot = -2132857.2282 BOND = 20381.9275 ANGLE = 54570.5224 DIHED = 76404.7866 1-4 NB = 25172.6085 1-4 EEL = 341023.0522 VDWAALS = 231606.1271 EELEC = -2882016.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 74779.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644514.4625 EKtot = 488131.7322 EPtot = -2132646.1947 BOND = 20301.6286 ANGLE = 54337.9048 DIHED = 76322.2487 1-4 NB = 25261.3483 1-4 EEL = 341339.8633 VDWAALS = 230738.2731 EELEC = -2880947.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 74780.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644509.2373 EKtot = 488627.5761 EPtot = -2133136.8134 BOND = 20515.4399 ANGLE = 54312.0178 DIHED = 76145.0773 1-4 NB = 25275.9151 1-4 EEL = 341306.9296 VDWAALS = 231343.9405 EELEC = -2882036.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 74781.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644507.9018 EKtot = 487736.2300 EPtot = -2132244.1318 BOND = 20563.7933 ANGLE = 54479.9196 DIHED = 76347.6519 1-4 NB = 25323.0745 1-4 EEL = 340960.4762 VDWAALS = 231357.5607 EELEC = -2881276.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 74782.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644509.7439 EKtot = 488344.6081 EPtot = -2132854.3519 BOND = 20530.1231 ANGLE = 54230.2049 DIHED = 76057.6510 1-4 NB = 25339.8395 1-4 EEL = 341491.3134 VDWAALS = 230970.0902 EELEC = -2881473.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 74783.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644513.7223 EKtot = 488233.8992 EPtot = -2132747.6215 BOND = 20588.8842 ANGLE = 54349.0138 DIHED = 76076.3458 1-4 NB = 25184.1191 1-4 EEL = 340987.7290 VDWAALS = 231718.8287 EELEC = -2881652.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 74784.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644513.1753 EKtot = 487986.5871 EPtot = -2132499.7624 BOND = 20383.7958 ANGLE = 54509.2625 DIHED = 76218.9896 1-4 NB = 25412.8699 1-4 EEL = 341089.4818 VDWAALS = 230998.8025 EELEC = -2881112.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 74785.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644514.8005 EKtot = 487213.8960 EPtot = -2131728.6965 BOND = 20431.3917 ANGLE = 54472.7540 DIHED = 76361.6185 1-4 NB = 25153.4714 1-4 EEL = 340966.7235 VDWAALS = 230544.1059 EELEC = -2879658.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 74786.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644511.7799 EKtot = 488024.7494 EPtot = -2132536.5293 BOND = 20601.4537 ANGLE = 54113.9793 DIHED = 76319.8832 1-4 NB = 25273.3168 1-4 EEL = 341196.8818 VDWAALS = 229084.2648 EELEC = -2879126.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 74787.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644510.6213 EKtot = 487824.3004 EPtot = -2132334.9218 BOND = 20458.2332 ANGLE = 54138.9357 DIHED = 76357.1559 1-4 NB = 25209.7131 1-4 EEL = 341044.8476 VDWAALS = 229805.7926 EELEC = -2879349.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 74788.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644510.9330 EKtot = 488204.7338 EPtot = -2132715.6667 BOND = 20427.8046 ANGLE = 54347.9272 DIHED = 76237.5039 1-4 NB = 25293.8044 1-4 EEL = 341255.4399 VDWAALS = 230327.7795 EELEC = -2880605.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 74789.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644510.4964 EKtot = 487188.6302 EPtot = -2131699.1265 BOND = 20505.6886 ANGLE = 54563.3015 DIHED = 76158.1237 1-4 NB = 25222.4110 1-4 EEL = 341255.6843 VDWAALS = 231770.1058 EELEC = -2881174.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 74790.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644513.6337 EKtot = 487868.1573 EPtot = -2132381.7910 BOND = 20621.4800 ANGLE = 54464.0858 DIHED = 76087.4603 1-4 NB = 25313.0932 1-4 EEL = 340853.1369 VDWAALS = 231253.0802 EELEC = -2880974.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 74791.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644507.8789 EKtot = 487363.7202 EPtot = -2131871.5991 BOND = 20642.3780 ANGLE = 54413.8427 DIHED = 76213.1197 1-4 NB = 25308.6608 1-4 EEL = 341370.7909 VDWAALS = 230686.3417 EELEC = -2880506.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 74792.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644515.1069 EKtot = 488254.8678 EPtot = -2132769.9747 BOND = 20463.1938 ANGLE = 53916.0460 DIHED = 76186.2707 1-4 NB = 25308.8464 1-4 EEL = 341221.9739 VDWAALS = 230535.1658 EELEC = -2880401.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 74793.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644511.5131 EKtot = 487393.8564 EPtot = -2131905.3695 BOND = 20573.5034 ANGLE = 53992.6503 DIHED = 76146.5955 1-4 NB = 25292.3773 1-4 EEL = 341339.9949 VDWAALS = 230664.2160 EELEC = -2879914.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 74794.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644514.1491 EKtot = 487378.0353 EPtot = -2131892.1843 BOND = 20638.5202 ANGLE = 54382.0779 DIHED = 76117.9120 1-4 NB = 25402.8756 1-4 EEL = 341076.0386 VDWAALS = 230875.8807 EELEC = -2880385.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 74795.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644513.4635 EKtot = 487517.6065 EPtot = -2132031.0701 BOND = 20481.5957 ANGLE = 54229.2904 DIHED = 76258.5524 1-4 NB = 25287.4938 1-4 EEL = 341140.5509 VDWAALS = 229525.0232 EELEC = -2878953.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 74796.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644513.6248 EKtot = 488527.3065 EPtot = -2133040.9313 BOND = 20403.1897 ANGLE = 54184.4031 DIHED = 76425.8287 1-4 NB = 25160.8101 1-4 EEL = 341384.2372 VDWAALS = 231675.4716 EELEC = -2882274.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 74797.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644512.1117 EKtot = 487821.0375 EPtot = -2132333.1492 BOND = 20547.0868 ANGLE = 54330.5693 DIHED = 76238.2708 1-4 NB = 25216.8332 1-4 EEL = 341151.6524 VDWAALS = 230997.8781 EELEC = -2880815.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 74798.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644512.8725 EKtot = 487072.7768 EPtot = -2131585.6494 BOND = 20436.0034 ANGLE = 54414.9227 DIHED = 76121.7765 1-4 NB = 25346.2814 1-4 EEL = 341172.8991 VDWAALS = 229837.3773 EELEC = -2878914.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 74799.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644513.0314 EKtot = 487742.1787 EPtot = -2132255.2101 BOND = 20201.6429 ANGLE = 54312.5771 DIHED = 76187.6063 1-4 NB = 25253.8775 1-4 EEL = 341241.7335 VDWAALS = 229558.2157 EELEC = -2879010.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 74800.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644510.6270 EKtot = 487472.2146 EPtot = -2131982.8416 BOND = 20455.7019 ANGLE = 54309.0302 DIHED = 76189.5605 1-4 NB = 25271.7088 1-4 EEL = 341213.0057 VDWAALS = 229829.2648 EELEC = -2879251.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 74801.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644510.5161 EKtot = 487897.5789 EPtot = -2132408.0949 BOND = 20374.4660 ANGLE = 54361.5442 DIHED = 76339.4959 1-4 NB = 25353.6158 1-4 EEL = 341600.5552 VDWAALS = 230212.2639 EELEC = -2880650.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 74802.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644517.9794 EKtot = 488719.9274 EPtot = -2133237.9068 BOND = 20264.1612 ANGLE = 54215.2116 DIHED = 76137.2096 1-4 NB = 25295.1334 1-4 EEL = 341168.7562 VDWAALS = 231170.6609 EELEC = -2881489.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 74803.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644506.0190 EKtot = 487176.1128 EPtot = -2131682.1318 BOND = 20688.4000 ANGLE = 54506.6351 DIHED = 76082.2717 1-4 NB = 25252.3059 1-4 EEL = 341140.0461 VDWAALS = 231217.6674 EELEC = -2880569.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 74804.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644507.5838 EKtot = 487526.3597 EPtot = -2132033.9434 BOND = 20600.7779 ANGLE = 54561.0452 DIHED = 76127.7785 1-4 NB = 25253.7830 1-4 EEL = 341289.3623 VDWAALS = 230480.9725 EELEC = -2880347.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 74805.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644505.5129 EKtot = 487513.0690 EPtot = -2132018.5819 BOND = 20671.2966 ANGLE = 54263.9917 DIHED = 76444.7394 1-4 NB = 25156.7781 1-4 EEL = 341005.1769 VDWAALS = 231231.3161 EELEC = -2880791.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 74806.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644513.4184 EKtot = 487751.0925 EPtot = -2132264.5109 BOND = 20386.5731 ANGLE = 54088.9179 DIHED = 76366.6161 1-4 NB = 25296.9189 1-4 EEL = 341222.1814 VDWAALS = 231152.9064 EELEC = -2880778.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 74807.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644511.6009 EKtot = 487560.6945 EPtot = -2132072.2953 BOND = 20552.3436 ANGLE = 54417.7410 DIHED = 76130.2928 1-4 NB = 25311.5063 1-4 EEL = 340907.6559 VDWAALS = 231633.8318 EELEC = -2881025.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 74808.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644510.2030 EKtot = 488318.9600 EPtot = -2132829.1630 BOND = 20371.7208 ANGLE = 54340.2977 DIHED = 76124.6479 1-4 NB = 25150.4270 1-4 EEL = 341337.6603 VDWAALS = 230545.0846 EELEC = -2880699.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 74809.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644506.9028 EKtot = 486939.7057 EPtot = -2131446.6085 BOND = 20612.9901 ANGLE = 54413.0990 DIHED = 76156.1291 1-4 NB = 25379.9297 1-4 EEL = 340990.6042 VDWAALS = 230973.7976 EELEC = -2879973.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 74810.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644511.7128 EKtot = 487329.4110 EPtot = -2131841.1238 BOND = 20428.5308 ANGLE = 54444.5612 DIHED = 76035.9778 1-4 NB = 25320.4340 1-4 EEL = 341141.0662 VDWAALS = 231130.2998 EELEC = -2880341.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 74811.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644518.0271 EKtot = 488209.8965 EPtot = -2132727.9235 BOND = 20309.4195 ANGLE = 54224.3338 DIHED = 76328.0649 1-4 NB = 25277.1563 1-4 EEL = 341398.3932 VDWAALS = 231287.7666 EELEC = -2881553.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 74812.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644515.8032 EKtot = 487930.6505 EPtot = -2132446.4537 BOND = 20391.6153 ANGLE = 54216.2783 DIHED = 76195.2121 1-4 NB = 25263.6369 1-4 EEL = 341164.5326 VDWAALS = 230740.7849 EELEC = -2880418.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 74813.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644503.1159 EKtot = 487504.3420 EPtot = -2132007.4578 BOND = 20687.6621 ANGLE = 54371.4524 DIHED = 76297.4504 1-4 NB = 25218.1683 1-4 EEL = 340899.3114 VDWAALS = 231617.2983 EELEC = -2881098.8007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 74814.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644506.9056 EKtot = 487759.4269 EPtot = -2132266.3324 BOND = 20477.3795 ANGLE = 54276.2898 DIHED = 76295.7650 1-4 NB = 25117.9618 1-4 EEL = 341089.1499 VDWAALS = 230546.4908 EELEC = -2880069.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 74815.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644505.8574 EKtot = 487435.7709 EPtot = -2131941.6283 BOND = 20524.9623 ANGLE = 54387.3493 DIHED = 76366.7711 1-4 NB = 25268.3918 1-4 EEL = 341059.9484 VDWAALS = 230472.3760 EELEC = -2880021.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 74816.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644515.7265 EKtot = 488944.1207 EPtot = -2133459.8472 BOND = 20302.6954 ANGLE = 54457.9946 DIHED = 76291.5626 1-4 NB = 25198.4237 1-4 EEL = 341147.9613 VDWAALS = 230918.4654 EELEC = -2881776.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 74817.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644517.1193 EKtot = 487631.0762 EPtot = -2132148.1955 BOND = 20375.4681 ANGLE = 54004.5688 DIHED = 76355.8478 1-4 NB = 25393.9613 1-4 EEL = 341028.1957 VDWAALS = 231155.1488 EELEC = -2880461.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 74818.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644509.8446 EKtot = 487750.0180 EPtot = -2132259.8626 BOND = 20486.7407 ANGLE = 54408.3019 DIHED = 76229.7882 1-4 NB = 25324.1714 1-4 EEL = 341016.3703 VDWAALS = 229030.0724 EELEC = -2878755.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 74819.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644520.5240 EKtot = 488441.9445 EPtot = -2132962.4685 BOND = 20405.1034 ANGLE = 54119.6490 DIHED = 76346.1873 1-4 NB = 25229.3722 1-4 EEL = 341216.7616 VDWAALS = 229628.2627 EELEC = -2879907.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 74820.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644520.3564 EKtot = 488553.3338 EPtot = -2133073.6902 BOND = 20486.0452 ANGLE = 54044.5481 DIHED = 76395.6772 1-4 NB = 25265.8722 1-4 EEL = 341040.4862 VDWAALS = 230527.5500 EELEC = -2880833.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 74821.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644518.4230 EKtot = 488056.0526 EPtot = -2132574.4756 BOND = 20586.5248 ANGLE = 54176.6865 DIHED = 76208.1722 1-4 NB = 25371.0237 1-4 EEL = 341145.5530 VDWAALS = 231068.0470 EELEC = -2881130.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 74822.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644512.5840 EKtot = 488061.7377 EPtot = -2132574.3216 BOND = 20618.8787 ANGLE = 54480.7811 DIHED = 76302.8980 1-4 NB = 25072.2474 1-4 EEL = 341077.4767 VDWAALS = 230745.8025 EELEC = -2880872.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 74823.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644515.2717 EKtot = 488459.2842 EPtot = -2132974.5559 BOND = 20567.6058 ANGLE = 53972.3872 DIHED = 76216.5533 1-4 NB = 25288.8958 1-4 EEL = 341424.0386 VDWAALS = 229804.6165 EELEC = -2880248.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 74824.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644519.6801 EKtot = 487891.9810 EPtot = -2132411.6610 BOND = 20407.8789 ANGLE = 54251.6248 DIHED = 76429.0996 1-4 NB = 25257.2234 1-4 EEL = 341334.5352 VDWAALS = 231001.0697 EELEC = -2881093.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 74825.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644512.5637 EKtot = 487820.8053 EPtot = -2132333.3691 BOND = 20599.2215 ANGLE = 54192.7255 DIHED = 76258.8886 1-4 NB = 25181.6143 1-4 EEL = 341256.4586 VDWAALS = 230674.4648 EELEC = -2880496.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 74826.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644510.4721 EKtot = 488573.7617 EPtot = -2133084.2337 BOND = 20388.8038 ANGLE = 54604.0417 DIHED = 76222.9154 1-4 NB = 25267.2154 1-4 EEL = 341088.9418 VDWAALS = 231839.2870 EELEC = -2882495.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 74827.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644510.4456 EKtot = 488111.9734 EPtot = -2132622.4190 BOND = 20486.7522 ANGLE = 54212.4426 DIHED = 76242.4385 1-4 NB = 25198.7058 1-4 EEL = 341085.3204 VDWAALS = 231848.0628 EELEC = -2881696.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 74828.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644511.8445 EKtot = 487426.8402 EPtot = -2131938.6847 BOND = 20615.1622 ANGLE = 54197.2330 DIHED = 76268.3850 1-4 NB = 25248.4143 1-4 EEL = 341246.8861 VDWAALS = 230457.9724 EELEC = -2879972.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 74829.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644515.3553 EKtot = 488069.2741 EPtot = -2132584.6294 BOND = 20257.1864 ANGLE = 54154.7839 DIHED = 76216.7043 1-4 NB = 25266.9888 1-4 EEL = 341535.1041 VDWAALS = 231469.4012 EELEC = -2881484.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 74830.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644515.4315 EKtot = 487192.9633 EPtot = -2131708.3948 BOND = 20411.1519 ANGLE = 54696.8568 DIHED = 76172.5313 1-4 NB = 25153.7525 1-4 EEL = 340728.0043 VDWAALS = 231510.4229 EELEC = -2880381.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 74831.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -1644511.4508 EKtot = 489042.4353 EPtot = -2133553.8861 BOND = 20628.6705 ANGLE = 54092.1759 DIHED = 76224.7488 1-4 NB = 25126.3576 1-4 EEL = 341248.2668 VDWAALS = 229597.8799 EELEC = -2880471.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 74832.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644514.0680 EKtot = 487755.3613 EPtot = -2132269.4293 BOND = 20577.9378 ANGLE = 54309.9763 DIHED = 76127.3615 1-4 NB = 25285.6599 1-4 EEL = 340918.9053 VDWAALS = 230861.9698 EELEC = -2880351.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 74833.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644512.9732 EKtot = 487090.5180 EPtot = -2131603.4911 BOND = 20437.9693 ANGLE = 54404.0044 DIHED = 76158.7818 1-4 NB = 25319.4854 1-4 EEL = 341274.3065 VDWAALS = 230236.5936 EELEC = -2879434.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 74834.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644516.2601 EKtot = 487740.5181 EPtot = -2132256.7782 BOND = 20258.7752 ANGLE = 54019.0413 DIHED = 76311.4928 1-4 NB = 25256.6023 1-4 EEL = 341072.7395 VDWAALS = 230524.2858 EELEC = -2879699.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 74835.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644514.6059 EKtot = 487051.1487 EPtot = -2131565.7546 BOND = 20622.6870 ANGLE = 54219.6209 DIHED = 76186.9184 1-4 NB = 25174.0100 1-4 EEL = 341154.6812 VDWAALS = 230625.7576 EELEC = -2879549.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 74836.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644516.7933 EKtot = 487035.4649 EPtot = -2131552.2582 BOND = 20383.5981 ANGLE = 54480.5273 DIHED = 76338.0922 1-4 NB = 25284.1827 1-4 EEL = 341289.6154 VDWAALS = 230055.4856 EELEC = -2879383.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 74837.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644516.1853 EKtot = 487783.1873 EPtot = -2132299.3726 BOND = 20480.7375 ANGLE = 54205.4141 DIHED = 76045.9334 1-4 NB = 25268.1755 1-4 EEL = 341162.7614 VDWAALS = 230557.6713 EELEC = -2880020.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 74838.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644512.4059 EKtot = 487923.1517 EPtot = -2132435.5575 BOND = 20611.2331 ANGLE = 54369.6217 DIHED = 76308.0217 1-4 NB = 25265.2177 1-4 EEL = 341118.7582 VDWAALS = 230163.2833 EELEC = -2880271.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 74839.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644518.3204 EKtot = 487817.5562 EPtot = -2132335.8766 BOND = 20280.3559 ANGLE = 54400.6576 DIHED = 76286.9392 1-4 NB = 25215.0536 1-4 EEL = 341618.4285 VDWAALS = 230954.3177 EELEC = -2881091.6291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 74840.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644518.7274 EKtot = 487772.2413 EPtot = -2132290.9687 BOND = 20564.6487 ANGLE = 54086.4153 DIHED = 76322.5602 1-4 NB = 25394.8509 1-4 EEL = 341563.9916 VDWAALS = 231050.3812 EELEC = -2881273.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 74841.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644519.4449 EKtot = 487685.6304 EPtot = -2132205.0753 BOND = 20488.7120 ANGLE = 54374.8233 DIHED = 76283.3825 1-4 NB = 25218.5533 1-4 EEL = 341255.6062 VDWAALS = 230438.5319 EELEC = -2880264.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 74842.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644512.1207 EKtot = 487684.6049 EPtot = -2132196.7255 BOND = 20336.7003 ANGLE = 54524.0678 DIHED = 76292.6468 1-4 NB = 25223.8004 1-4 EEL = 340991.8797 VDWAALS = 230165.1597 EELEC = -2879730.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 74843.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644513.3790 EKtot = 487512.3529 EPtot = -2132025.7319 BOND = 20431.3981 ANGLE = 54174.0676 DIHED = 76045.9164 1-4 NB = 25245.1986 1-4 EEL = 341233.3421 VDWAALS = 231773.1750 EELEC = -2880928.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 74844.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644515.9714 EKtot = 487803.3955 EPtot = -2132319.3669 BOND = 20574.9468 ANGLE = 54143.7630 DIHED = 76062.1130 1-4 NB = 25250.3190 1-4 EEL = 341137.5331 VDWAALS = 229912.3680 EELEC = -2879400.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 74845.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644511.6563 EKtot = 487229.3487 EPtot = -2131741.0050 BOND = 20353.3150 ANGLE = 54384.0784 DIHED = 76110.4826 1-4 NB = 25243.4092 1-4 EEL = 341200.5731 VDWAALS = 229794.9813 EELEC = -2878827.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 74846.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644516.6690 EKtot = 488134.4152 EPtot = -2132651.0842 BOND = 20267.8211 ANGLE = 54100.6871 DIHED = 75995.0725 1-4 NB = 25241.0704 1-4 EEL = 341378.7721 VDWAALS = 230489.9280 EELEC = -2880124.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 74847.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644510.5375 EKtot = 487272.9155 EPtot = -2131783.4530 BOND = 20477.4705 ANGLE = 54172.5747 DIHED = 76294.7057 1-4 NB = 25293.2462 1-4 EEL = 341417.0754 VDWAALS = 232206.4337 EELEC = -2881644.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 74848.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644505.1415 EKtot = 487325.4345 EPtot = -2131830.5760 BOND = 20347.5407 ANGLE = 54300.0292 DIHED = 76176.5111 1-4 NB = 25282.8317 1-4 EEL = 341216.6797 VDWAALS = 230738.2872 EELEC = -2879892.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 74849.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644514.2695 EKtot = 488941.3995 EPtot = -2133455.6690 BOND = 20548.7259 ANGLE = 54105.8422 DIHED = 76270.6598 1-4 NB = 25378.8207 1-4 EEL = 341210.1788 VDWAALS = 230689.9381 EELEC = -2881659.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 74850.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644512.5443 EKtot = 487413.5652 EPtot = -2131926.1095 BOND = 20438.5080 ANGLE = 54337.7633 DIHED = 76090.4878 1-4 NB = 25199.1850 1-4 EEL = 341217.1533 VDWAALS = 230786.3177 EELEC = -2879995.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 74851.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644511.9216 EKtot = 487602.2372 EPtot = -2132114.1588 BOND = 20827.0890 ANGLE = 54150.4101 DIHED = 76354.4185 1-4 NB = 25132.2906 1-4 EEL = 340829.3786 VDWAALS = 230751.7215 EELEC = -2880159.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 74852.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644517.5495 EKtot = 488666.8461 EPtot = -2133184.3957 BOND = 20446.3180 ANGLE = 54271.2726 DIHED = 76215.4016 1-4 NB = 25245.8378 1-4 EEL = 341298.4102 VDWAALS = 231425.5609 EELEC = -2882087.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 74853.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644513.3678 EKtot = 486943.8766 EPtot = -2131457.2444 BOND = 20427.3836 ANGLE = 54330.6276 DIHED = 76186.6153 1-4 NB = 25398.4553 1-4 EEL = 341347.3307 VDWAALS = 228735.1852 EELEC = -2877882.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 74854.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644512.1483 EKtot = 488130.5175 EPtot = -2132642.6658 BOND = 20439.0689 ANGLE = 54285.1148 DIHED = 76068.3656 1-4 NB = 25250.2320 1-4 EEL = 341409.1842 VDWAALS = 230977.8411 EELEC = -2881072.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 74855.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644505.4808 EKtot = 487865.8984 EPtot = -2132371.3793 BOND = 20334.1349 ANGLE = 54659.5647 DIHED = 76256.7252 1-4 NB = 25319.1287 1-4 EEL = 341214.7123 VDWAALS = 231543.7302 EELEC = -2881699.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 74856.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644508.5828 EKtot = 487738.8161 EPtot = -2132247.3989 BOND = 20496.5661 ANGLE = 54405.0945 DIHED = 76177.4728 1-4 NB = 25087.8049 1-4 EEL = 341242.9677 VDWAALS = 230028.3013 EELEC = -2879685.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 74857.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644511.5478 EKtot = 488126.5699 EPtot = -2132638.1178 BOND = 20392.1049 ANGLE = 54434.8331 DIHED = 76280.1660 1-4 NB = 25304.0447 1-4 EEL = 341206.4558 VDWAALS = 231079.0035 EELEC = -2881334.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 74858.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644509.2529 EKtot = 488171.4522 EPtot = -2132680.7051 BOND = 20358.0431 ANGLE = 54589.2915 DIHED = 76154.6320 1-4 NB = 25215.4947 1-4 EEL = 341242.2238 VDWAALS = 231851.3165 EELEC = -2882091.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 74859.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644510.4316 EKtot = 488344.2040 EPtot = -2132854.6356 BOND = 20134.0418 ANGLE = 54553.5289 DIHED = 76253.1007 1-4 NB = 25258.9821 1-4 EEL = 341300.9855 VDWAALS = 230595.4927 EELEC = -2880950.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 74860.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644505.5921 EKtot = 487661.0325 EPtot = -2132166.6245 BOND = 20428.9577 ANGLE = 54344.6012 DIHED = 76320.7078 1-4 NB = 25240.3942 1-4 EEL = 341262.0709 VDWAALS = 232713.8776 EELEC = -2882477.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 74861.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644511.4666 EKtot = 487989.2985 EPtot = -2132500.7651 BOND = 20364.7275 ANGLE = 54498.4041 DIHED = 76120.8859 1-4 NB = 25229.0861 1-4 EEL = 341049.5907 VDWAALS = 230161.6362 EELEC = -2879925.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 74862.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644510.8596 EKtot = 487982.7213 EPtot = -2132493.5809 BOND = 20397.1716 ANGLE = 54208.3410 DIHED = 76265.9082 1-4 NB = 25122.3982 1-4 EEL = 341065.3830 VDWAALS = 230228.8312 EELEC = -2879781.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 74863.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644515.3339 EKtot = 488094.3215 EPtot = -2132609.6554 BOND = 20350.4917 ANGLE = 54202.8034 DIHED = 76316.6746 1-4 NB = 25311.7203 1-4 EEL = 341082.1801 VDWAALS = 230987.8297 EELEC = -2880861.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 74864.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644514.2504 EKtot = 487392.6224 EPtot = -2131906.8728 BOND = 20512.4826 ANGLE = 54202.6636 DIHED = 76415.0406 1-4 NB = 25230.2882 1-4 EEL = 341291.5610 VDWAALS = 230949.2590 EELEC = -2880508.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 74865.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644516.5917 EKtot = 487864.3792 EPtot = -2132380.9709 BOND = 20358.3493 ANGLE = 54306.3301 DIHED = 76123.3386 1-4 NB = 25266.2695 1-4 EEL = 341272.0434 VDWAALS = 229397.1455 EELEC = -2879104.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 74866.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644515.6672 EKtot = 488350.6551 EPtot = -2132866.3223 BOND = 20283.4603 ANGLE = 54192.9354 DIHED = 76173.9217 1-4 NB = 25212.9718 1-4 EEL = 341311.0016 VDWAALS = 230892.6277 EELEC = -2880933.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 74867.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644510.4816 EKtot = 487496.2702 EPtot = -2132006.7518 BOND = 20268.3971 ANGLE = 54472.3609 DIHED = 76077.7715 1-4 NB = 25216.9215 1-4 EEL = 341252.0069 VDWAALS = 229721.5942 EELEC = -2879015.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 74868.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644517.6303 EKtot = 487732.1786 EPtot = -2132249.8089 BOND = 20329.5161 ANGLE = 54232.9263 DIHED = 76090.5428 1-4 NB = 25141.9515 1-4 EEL = 341184.5963 VDWAALS = 230711.5493 EELEC = -2879940.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 74869.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644508.6602 EKtot = 488063.7242 EPtot = -2132572.3844 BOND = 20513.8989 ANGLE = 54516.4158 DIHED = 76198.1611 1-4 NB = 25171.9576 1-4 EEL = 340926.7105 VDWAALS = 229570.2615 EELEC = -2879469.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 74870.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644507.8234 EKtot = 487455.7151 EPtot = -2131963.5386 BOND = 20345.1420 ANGLE = 54285.3278 DIHED = 76074.9642 1-4 NB = 25232.7222 1-4 EEL = 341460.1706 VDWAALS = 231345.0841 EELEC = -2880706.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 74871.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644513.2440 EKtot = 488146.8851 EPtot = -2132660.1291 BOND = 20318.2606 ANGLE = 54348.6836 DIHED = 76413.8046 1-4 NB = 25128.4632 1-4 EEL = 341020.5786 VDWAALS = 230750.8591 EELEC = -2880640.7788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 74872.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644514.8932 EKtot = 487996.0477 EPtot = -2132510.9409 BOND = 20543.5767 ANGLE = 54154.6318 DIHED = 76124.8346 1-4 NB = 25194.2181 1-4 EEL = 341184.8161 VDWAALS = 231361.4204 EELEC = -2881074.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 74873.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644509.7457 EKtot = 488073.6380 EPtot = -2132583.3837 BOND = 20378.9486 ANGLE = 54374.8200 DIHED = 76057.9537 1-4 NB = 25264.5667 1-4 EEL = 341087.1204 VDWAALS = 230620.3480 EELEC = -2880367.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 74874.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644508.7662 EKtot = 487852.1251 EPtot = -2132360.8913 BOND = 20493.2257 ANGLE = 53925.3867 DIHED = 76127.0916 1-4 NB = 25297.4751 1-4 EEL = 341238.8694 VDWAALS = 231780.3970 EELEC = -2881223.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 74875.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644508.9129 EKtot = 487204.8886 EPtot = -2131713.8015 BOND = 20436.8509 ANGLE = 54256.1183 DIHED = 76116.1528 1-4 NB = 25158.8381 1-4 EEL = 341313.7460 VDWAALS = 229440.8659 EELEC = -2878436.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 74876.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644510.6146 EKtot = 487575.8999 EPtot = -2132086.5144 BOND = 20359.5418 ANGLE = 54250.7441 DIHED = 76432.0436 1-4 NB = 25268.6167 1-4 EEL = 340983.7506 VDWAALS = 229488.2063 EELEC = -2878869.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 74877.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644511.5448 EKtot = 487063.0057 EPtot = -2131574.5505 BOND = 20462.6164 ANGLE = 54324.5170 DIHED = 76042.4306 1-4 NB = 25176.8416 1-4 EEL = 341203.5123 VDWAALS = 230527.0772 EELEC = -2879311.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 74878.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644516.0587 EKtot = 488217.7829 EPtot = -2132733.8416 BOND = 20487.5845 ANGLE = 54179.7930 DIHED = 76401.9610 1-4 NB = 25185.1338 1-4 EEL = 341123.6423 VDWAALS = 229935.3460 EELEC = -2880047.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 74879.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644517.3503 EKtot = 487909.7269 EPtot = -2132427.0773 BOND = 20335.9009 ANGLE = 53626.5873 DIHED = 76178.2124 1-4 NB = 25238.3116 1-4 EEL = 341124.3914 VDWAALS = 230889.0151 EELEC = -2879819.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 74880.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644510.2553 EKtot = 488027.7820 EPtot = -2132538.0373 BOND = 20159.4038 ANGLE = 54032.6314 DIHED = 76071.3068 1-4 NB = 25266.9570 1-4 EEL = 341248.3919 VDWAALS = 230382.1298 EELEC = -2879698.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 74881.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644509.9158 EKtot = 487210.9586 EPtot = -2131720.8744 BOND = 20131.8198 ANGLE = 53996.2211 DIHED = 76228.2387 1-4 NB = 25321.1498 1-4 EEL = 341181.8619 VDWAALS = 231376.7087 EELEC = -2879956.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 74882.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644511.3229 EKtot = 487434.8939 EPtot = -2131946.2168 BOND = 20454.3827 ANGLE = 54023.4027 DIHED = 76152.0257 1-4 NB = 25152.6871 1-4 EEL = 341250.0226 VDWAALS = 231344.7912 EELEC = -2880323.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 74883.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644508.0203 EKtot = 488006.9916 EPtot = -2132515.0119 BOND = 20272.9119 ANGLE = 54171.4068 DIHED = 76202.9916 1-4 NB = 25322.7073 1-4 EEL = 341116.0522 VDWAALS = 231031.4440 EELEC = -2880632.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 74884.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644510.9510 EKtot = 487855.6717 EPtot = -2132366.6227 BOND = 20266.5345 ANGLE = 54218.2059 DIHED = 76118.2249 1-4 NB = 25288.4038 1-4 EEL = 341258.7250 VDWAALS = 230221.0791 EELEC = -2879737.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 74885.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644509.8939 EKtot = 487109.2437 EPtot = -2131619.1376 BOND = 20423.4289 ANGLE = 53978.8394 DIHED = 76237.9460 1-4 NB = 25292.2931 1-4 EEL = 341155.1405 VDWAALS = 230521.1053 EELEC = -2879227.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 74886.000 TEMP(K) = 318.12 PRESS = 0.0 Etot = -1644505.0714 EKtot = 486630.0683 EPtot = -2131135.1398 BOND = 20268.2584 ANGLE = 54440.1509 DIHED = 76128.7763 1-4 NB = 25197.0526 1-4 EEL = 341095.4557 VDWAALS = 230736.6815 EELEC = -2879001.5151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 74887.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644509.8755 EKtot = 488045.0427 EPtot = -2132554.9183 BOND = 20405.5868 ANGLE = 54349.6837 DIHED = 76140.4343 1-4 NB = 25267.3654 1-4 EEL = 341141.4667 VDWAALS = 230556.7020 EELEC = -2880416.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 74888.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644512.0726 EKtot = 487520.1217 EPtot = -2132032.1943 BOND = 20464.2270 ANGLE = 54149.8272 DIHED = 76183.7250 1-4 NB = 25273.0363 1-4 EEL = 341165.7778 VDWAALS = 229990.7728 EELEC = -2879259.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 74889.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644510.3015 EKtot = 486937.2637 EPtot = -2131447.5652 BOND = 20391.8775 ANGLE = 54274.5252 DIHED = 76204.3616 1-4 NB = 25302.9440 1-4 EEL = 341445.2624 VDWAALS = 229254.6734 EELEC = -2878321.2092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 74890.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644512.0428 EKtot = 487900.6510 EPtot = -2132412.6938 BOND = 20375.0934 ANGLE = 54132.1755 DIHED = 76238.7372 1-4 NB = 25239.9295 1-4 EEL = 340995.8616 VDWAALS = 230271.0879 EELEC = -2879665.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 74891.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644513.8679 EKtot = 488607.5437 EPtot = -2133121.4116 BOND = 20284.0889 ANGLE = 53814.6250 DIHED = 76191.5901 1-4 NB = 25387.2088 1-4 EEL = 341334.6839 VDWAALS = 231346.0776 EELEC = -2881479.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 74892.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644508.5876 EKtot = 488032.3143 EPtot = -2132540.9019 BOND = 20376.9246 ANGLE = 54096.1876 DIHED = 76348.8127 1-4 NB = 25197.7485 1-4 EEL = 341074.7535 VDWAALS = 230473.0051 EELEC = -2880108.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 74893.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644504.9089 EKtot = 487140.7597 EPtot = -2131645.6686 BOND = 20480.0514 ANGLE = 53993.3926 DIHED = 76244.6350 1-4 NB = 25334.2568 1-4 EEL = 341349.1671 VDWAALS = 230458.4111 EELEC = -2879505.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 74894.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644509.4208 EKtot = 488121.4709 EPtot = -2132630.8916 BOND = 20432.5466 ANGLE = 54047.0085 DIHED = 76080.2739 1-4 NB = 25323.4711 1-4 EEL = 341020.4523 VDWAALS = 230624.0985 EELEC = -2880158.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 74895.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644509.0837 EKtot = 487928.6021 EPtot = -2132437.6858 BOND = 20528.4660 ANGLE = 54057.6980 DIHED = 76270.3156 1-4 NB = 25260.4259 1-4 EEL = 341093.5636 VDWAALS = 231200.6604 EELEC = -2880848.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 74896.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644514.0738 EKtot = 487758.3183 EPtot = -2132272.3921 BOND = 20531.2076 ANGLE = 54246.3462 DIHED = 76237.5833 1-4 NB = 25188.0419 1-4 EEL = 341112.9897 VDWAALS = 230432.5226 EELEC = -2880021.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 74897.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644509.3419 EKtot = 487564.3547 EPtot = -2132073.6965 BOND = 20504.7413 ANGLE = 54221.2795 DIHED = 76120.7868 1-4 NB = 25357.1989 1-4 EEL = 341545.7253 VDWAALS = 230637.2949 EELEC = -2880460.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 74898.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644512.9436 EKtot = 487738.2812 EPtot = -2132251.2248 BOND = 20260.0344 ANGLE = 54141.3689 DIHED = 76260.3873 1-4 NB = 25414.8791 1-4 EEL = 341389.4146 VDWAALS = 230436.9621 EELEC = -2880154.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 74899.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644512.4199 EKtot = 487387.2058 EPtot = -2131899.6258 BOND = 20467.8334 ANGLE = 53994.8383 DIHED = 76192.5623 1-4 NB = 25379.0243 1-4 EEL = 341386.1692 VDWAALS = 230660.5706 EELEC = -2879980.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 74900.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644510.0559 EKtot = 487293.3195 EPtot = -2131803.3754 BOND = 20352.5544 ANGLE = 54284.1537 DIHED = 76451.3640 1-4 NB = 25189.2514 1-4 EEL = 341432.6688 VDWAALS = 230318.1140 EELEC = -2879831.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 74900.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644515.5976 EKtot = 487804.6625 EPtot = -2132320.2601 BOND = 20460.0963 ANGLE = 54287.3648 DIHED = 76204.5630 1-4 NB = 25261.1076 1-4 EEL = 341180.2081 VDWAALS = 230710.1069 EELEC = -2880423.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 74900.000 TEMP(K) = 0.28 PRESS = 0.0 Etot = 4.8051 EKtot = 433.6247 EPtot = 435.0807 BOND = 124.6896 ANGLE = 181.3551 DIHED = 96.6134 1-4 NB = 71.4330 1-4 EEL = 154.9916 VDWAALS = 730.1127 EELEC = 921.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.1283 Ewald error estimate: 0.1860E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10855.87 24.15 | Nonbond 32013.32 71.21 | Bond 11.93 0.03 | Angle 92.30 0.21 | Dihedral 392.36 0.87 | Shake 804.40 1.79 | RunMD 783.68 1.74 | Other 0.60 0.00 | ------------------------------ | Total 44954.46 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4159.33 9.25 | Build List 1409.74 3.14 | --------------------------------- | Total 5569.07 12.39 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16460.10 36.62 | Exclude Masked 476.16 1.06 | Other 1445.35 3.22 | --------------------------------- | Total 18381.61 40.89 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 506.79 1.13 | Grid Charges 548.51 1.22 | Scalar Sum 1982.15 4.41 | Gradient Sum 948.61 2.11 | FFT 3852.86 8.57 | --------------------------------- | Total 7838.92 17.44 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.76 0.46 | Image Reassign 14.02 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.35 0.50 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 47014.96 seconds | Master Total CPU time: 47020.90 seconds 13.06 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47102 seconds | Master Total wall time: 47109 seconds 13.09 hours