#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-05 using double precision KISS FFT 3d grid and FFT values/proc = 18722 7200 generated 0 of 36 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 = 6 6 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) = 14.3 | 16.45 | 17.39 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 2476.0156 5389.1365 18780.617 140505.98 1.42352 -18200.557 -18468.95 -19672.343 -1427.6121 -386.02412 604.53728 -303457.84 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 9.296375e-06 1.5019199e-05 0.00070494763 100 22.730732 96.519457 -7519.0383 140505.98 1.42352 7810.4936 7728.814 7017.8074 -154.81187 -5.7585806 62.399801 -317578.59 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -5.3567778 -4.8590685 9.2048577 200 8.9327619 44.961188 -7297.8767 140505.98 1.42352 7513.4705 7477.3857 6902.7741 -103.25074 13.857861 -7.2412849 -318001.41 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -5.7729514 -2.4167384 20.278888 300 4.5183569 32.787665 -7180.8798 140505.98 1.42352 7417.936 7428.6721 6696.0311 -67.375825 1.3919734 45.087258 -318144.36 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -10.632744 5.9292775 32.234881 400 7.2736721 27.54422 -7135.3059 140505.98 1.42352 7305.1209 7350.9007 6749.8962 10.513474 -13.985274 46.013647 -318239.22 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -3.2413308 -0.46462962 22.129821 500 3.1642928 20.263175 -7135.7633 140505.98 1.42352 7306.918 7339.2647 6761.1074 -26.526912 -13.722901 17.431384 -318293.53 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -7.0948709 2.9159479 24.312777 600 2.6297419 15.725996 -7086.4589 140505.98 1.42352 7210.12 7302.7821 6746.4747 -16.490437 -16.12164 6.8104783 -318315.44 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -4.0681317 5.0851105 26.85982 700 1.302958 9.7523952 -7059.96 140505.98 1.42352 7187.9033 7300.5859 6691.3906 -11.229188 -39.416973 -3.3841092 -318325.96 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.56475562 2.5883564 24.820289 800 1.3284701 7.134613 -7064.7938 140505.98 1.42352 7212.9216 7295.4107 6686.0492 -11.282784 -35.774922 -2.4844056 -318335.51 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.77529391 5.5812988 21.62792 900 1.2895893 8.0261864 -7031.4162 140505.98 1.42352 7193.1547 7240.2922 6660.8017 -7.8330938 -42.231949 -28.730518 -318342.33 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.094067021 4.7477537 18.358943 1000 1.354773 8.8680277 -6983.7335 140505.98 1.42352 7109.746 7211.0176 6630.4368 1.287237 -78.979339 -28.143431 -318356.42 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.6265468 4.0604518 13.065512 1100 1.5044237 9.9319759 -6970.885 140505.98 1.42352 7103.741 7219.4517 6589.4622 25.692295 -94.166808 -14.416224 -318377.61 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.4940218 3.6789157 12.80409 1200 1.5279489 8.4546881 -6953.1343 140505.98 1.42352 7094.8479 7212.9194 6551.6356 22.43959 -97.325176 -30.704081 -318382.65 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 2.4665636 3.3617946 11.544242 1300 0.79070347 3.9845316 -6980.3462 140505.98 1.42352 7111.221 7234.4677 6595.3499 18.148209 -92.949736 -30.389383 -318385.86 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.0020437 1.5545403 6.5854602 1400 0.18954559 2.2707504 -6968.4199 140505.98 1.42352 7094.8281 7219.7883 6590.6433 5.4281981 -94.406125 -27.811124 -318387.64 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.7706253 2.1319854 5.4551796 1500 0.19132161 1.3727897 -6953.431 140505.98 1.42352 7088.2085 7204.371 6567.7136 -4.2257086 -93.653445 -27.314213 -318387.9 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.3239784 3.1100776 6.717476 1600 0.19280524 1.3254569 -6942.1625 140505.98 1.42352 7088.4639 7186.1291 6551.8945 -11.338449 -98.006721 -22.087775 -318388.21 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.1931792 2.8982193 3.5244033 1700 0.32615861 1.8355106 -6942.6704 140505.98 1.42352 7087.9232 7189.6332 6550.4546 -12.714686 -103.56894 -22.580296 -318388.37 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.1961962 2.2224329 1.9625618 1800 0.25043821 1.8291782 -6933.5857 140505.98 1.42352 7074.4839 7186.2926 6539.9806 -14.142316 -106.49778 -20.179982 -318388.77 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.54064554 0.79178476 -0.28505094 1900 0.34601095 2.4008929 -6925.7951 140505.98 1.42352 7072.9643 7170.0142 6534.4069 -13.543794 -113.44786 -22.28691 -318388.99 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.0599063 1.1924242 -0.68447064 1982 0.11021585 0.95135438 -6923.7388 140505.98 1.42352 7071.9738 7162.101 6537.1418 -14.79807 -116.1535 -22.27301 -318389.24 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.91386445 1.1949775 -0.94510305 Loop time of 68.774 on 8 procs for 1982 steps with 10721 atoms 98.9% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -303457.836154732 -318389.236831219 -318389.240807565 Force two-norm initial, final = 5389.1365 0.95135438 Force max component initial, final = 2476.0156 0.11021585 Final line search alpha, max atom move = 0.0016022717 0.00017659573 Iterations, force evaluations = 1982 3308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.573 | 43.177 | 57.808 | 279.1 | 62.78 Bond | 0.0029118 | 0.14017 | 0.20027 | 21.2 | 0.20 Kspace | 9.0309 | 23.723 | 55.469 | 378.3 | 34.49 Neigh | 0.6115 | 0.61244 | 0.61339 | 0.1 | 0.89 Comm | 0.73871 | 0.80373 | 0.88393 | 5.3 | 1.17 Output | 0.0049734 | 0.0050071 | 0.0051984 | 0.1 | 0.01 Modify | 0.0066477 | 0.0071576 | 0.0082569 | 0.7 | 0.01 Other | | 0.3055 | | | 0.44 Nlocal: 1340.12 ave 1629 max 694 min Histogram: 2 0 0 0 0 0 0 0 2 4 Nghost: 11130.8 ave 13645 max 9082 min Histogram: 2 0 0 2 2 0 0 0 0 2 Neighs: 636896 ave 861430 max 161714 min Histogram: 2 0 0 0 0 0 0 0 3 3 Total # of neighbors = 5095171 Ave neighs/atom = 475.25147 Ave special neighs/atom = 1.6069397 Neighbor list builds = 34 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out