#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 3000 2.2.xyz id mol type q xs ys zs thermo 100 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0384 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2550303 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036863798 estimated relative force accuracy = 1.1101423e-05 using double precision KISS FFT 3d grid and FFT values/proc = 18700 7776 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 5 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.96 | 17.33 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 1418.5784 4531.5874 11760.51 143340.91 1.3114365 -12403.49 -12076.63 -10801.41 798.87114 796.46587 -717.69351 -350465.07 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -0.093925262 -0.11852427 659.33205 100 51.343075 110.34223 -12606.766 143340.91 1.3114365 11714.594 12140.482 13965.22 -14.357641 -110.32226 46.255888 -363607.42 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.5983227 2.9028806 -11.5197 200 21.421263 70.315422 -12739.328 143340.91 1.3114365 11568.886 12239.948 14409.15 -107.8085 20.086229 -7.8967193 -364124.99 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.5694785 -2.822494 -1.7858588 300 18.152205 45.709951 -12685.405 143340.91 1.3114365 11473.452 12104.587 14478.176 -151.19048 31.146007 9.0271974 -364336.93 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.6745858 -10.373066 10.275191 400 13.536905 35.852108 -12677.568 143340.91 1.3114365 11477.683 12117.179 14437.842 -159.52524 -12.873778 30.428458 -364419.07 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -9.975385 -2.4328523 -7.2027016 500 3.579941 21.254873 -12645.232 143340.91 1.3114365 11445.64 12114.172 14375.883 -139.60299 12.086109 66.636149 -364479.49 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -8.0747705 -10.724595 -6.6404573 600 3.5492893 22.346256 -12641.212 143340.91 1.3114365 11399.972 12106.496 14417.169 -163.65943 35.337356 46.483567 -364526.59 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -10.996621 -10.805992 -6.9690538 700 2.7199794 14.949455 -12663.472 143340.91 1.3114365 11447.945 12115.418 14427.053 -114.19652 24.275294 54.582605 -364550.72 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.7379882 -11.790491 -6.4493481 800 2.4044357 10.511524 -12625.011 143340.91 1.3114365 11403.072 12098.43 14373.532 -96.841005 -13.414378 36.369716 -364569 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.7275234 -13.260899 -8.9818278 900 1.4174545 7.8114242 -12590.627 143340.91 1.3114365 11382.676 12074.662 14314.544 -49.391779 -7.9945876 20.509884 -364578.01 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -6.867613 -16.386927 -2.284795 1000 2.5100313 9.2882638 -12555.072 143340.91 1.3114365 11356.176 12056.771 14252.268 -70.302426 -9.2121789 -5.8481605 -364587.78 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -6.7299954 -9.4614846 -1.7598392 1100 3.8477585 11.533432 -12485.387 143340.91 1.3114365 11278.992 12014.724 14162.446 -82.508461 0.69292367 -14.657092 -364598.2 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -8.8601059 -3.4576897 -2.9333842 1200 0.76031861 4.26642 -12495.843 143340.91 1.3114365 11294.711 12024.594 14168.223 -80.789242 -10.048988 -18.200537 -364602.15 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.6930719 -6.0539391 -1.0307393 1300 1.2858419 8.2714399 -12482.972 143340.91 1.3114365 11284.223 11998.437 14166.257 -71.419348 -9.0989906 -4.829136 -364606.99 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.7808701 -6.3781047 -3.6953441 1400 1.8405414 7.9207953 -12496.664 143340.91 1.3114365 11303.238 12012.774 14173.979 -75.470384 -13.846602 -15.873733 -364611.88 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.8843413 -4.9664353 -2.2101927 1500 1.3236882 7.162774 -12475.701 143340.91 1.3114365 11296.465 11982.513 14148.124 -63.105805 -18.210749 -34.899843 -364617.22 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.4954221 -5.5532272 -1.1782714 1600 0.23746622 1.4775503 -12481.894 143340.91 1.3114365 11303.746 11992.118 14149.817 -67.359135 -15.968758 -34.34783 -364618.54 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.5329971 -4.6839026 -2.0737368 1700 2.396341 8.9367083 -12464.872 143340.91 1.3114365 11293.757 11988.55 14112.31 -84.235627 -17.030648 -50.151681 -364622.17 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.3582135 -3.6150479 -3.9570548 1800 3.6439806 10.29073 -12466.022 143340.91 1.3114365 11290.374 11999.024 14108.669 -74.214514 -16.795819 -48.405433 -364625.13 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.262108 -2.6461433 0.17876788 1900 0.34319947 2.5626443 -12458.188 143340.91 1.3114365 11286.895 12002.684 14084.984 -74.38567 -13.303446 -45.486024 -364628.32 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.1407676 -3.0560036 -3.5455986 2000 2.4533044 8.779603 -12444.599 143340.91 1.3114365 11304.888 11978.06 14050.85 -93.02251 -27.703588 -45.905496 -364630.56 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.5527947 -2.0482116 -3.063137 2100 0.753295 3.9353986 -12440.45 143340.91 1.3114365 11291.021 11981.732 14048.596 -99.433955 -35.171211 -50.135297 -364640.4 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.2251894 -2.9377278 -0.96094714 2200 0.89720114 4.4753847 -12439.159 143340.91 1.3114365 11286.503 11986.095 14044.879 -106.76012 -21.9267 -48.396607 -364641.28 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.8706197 -2.9080237 -1.0744329 2300 0.24977492 1.5583464 -12432.904 143340.91 1.3114365 11284.697 11982.71 14031.304 -98.890897 -27.419863 -43.876979 -364642.42 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.2798978 -3.0768097 -0.93363802 2323 0.13198563 0.97800658 -12433.787 143340.91 1.3114365 11285.588 11983.373 14032.399 -98.798642 -27.619156 -44.379939 -364642.45 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.1644667 -3.0954306 -0.78178354 Loop time of 101.268 on 8 procs for 2323 steps with 12250 atoms 99.0% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -350465.073195183 -364642.44894214 -364642.447503695 Force two-norm initial, final = 4531.5874 0.97800658 Force max component initial, final = 1418.5784 0.13198563 Final line search alpha, max atom move = 0.0014919592 0.00019691716 Iterations, force evaluations = 2323 4029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.427 | 73.149 | 84.516 | 94.9 | 72.23 Bond | 0.12902 | 0.24746 | 0.31338 | 13.7 | 0.24 Kspace | 13.967 | 25.428 | 40.297 | 162.5 | 25.11 Neigh | 1.0012 | 1.0019 | 1.0026 | 0.0 | 0.99 Comm | 0.96461 | 0.99353 | 1.0225 | 1.8 | 0.98 Output | 0.0065668 | 0.0066148 | 0.0069186 | 0.1 | 0.01 Modify | 0.012474 | 0.019637 | 0.03324 | 5.4 | 0.02 Other | | 0.4218 | | | 0.42 Nlocal: 1531.25 ave 1669 max 1396 min Histogram: 2 0 0 0 2 1 1 0 0 2 Nghost: 12183 ave 13206 max 11313 min Histogram: 2 0 0 1 3 0 0 0 0 2 Neighs: 757210 ave 863014 max 609343 min Histogram: 2 0 0 0 0 0 3 1 0 2 Total # of neighbors = 6057678 Ave neighs/atom = 494.50433 Ave special neighs/atom = 1.6481633 Neighbor list builds = 49 Dangerous builds = 1 undump sci unfix 2_2_fixed log 2.3_Velocities.out