#------------------------------------------------------------------------------- # 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 1000 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 1000 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 = 7000 2016 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) = 13.22 | 13.51 | 13.9 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 51.345302 110.34692 -12606.767 143340.91 1.3114365 11714.594 12140.484 13965.223 -14.357052 -110.32374 46.256056 -363607.42 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.5982787 2.9028211 -11.520266 200 15.603778 59.788963 -12716.824 143340.91 1.3114365 11547.769 12220.881 14381.821 -100.05175 19.299937 -5.3264252 -364123.15 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.6260242 -3.157072 -2.7346433 300 8.6649635 38.555347 -12681.928 143340.91 1.3114365 11484.185 12101.561 14460.039 -135.16692 28.060105 13.068368 -364343.7 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.0164389 -10.675518 8.6494274 400 7.8204338 27.583613 -12680.73 143340.91 1.3114365 11485.59 12115.044 14441.556 -170.54001 -23.939791 41.826415 -364426.08 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -11.634294 -3.3113938 -11.783228 500 5.1645495 23.310383 -12607.673 143340.91 1.3114365 11416.02 12056.638 14350.361 -153.62907 15.108472 86.998273 -364487.19 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.5485393 -11.825605 -7.3331043 600 3.1670815 18.162033 -12650.608 143340.91 1.3114365 11404.216 12112.485 14435.122 -179.64358 41.633893 45.791086 -364538.93 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -11.338268 -14.551376 -5.602081 700 3.1609246 15.140937 -12654.779 143340.91 1.3114365 11451.554 12099.43 14413.353 -135.73884 4.6658679 51.098958 -364559.54 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -6.6528338 -13.411867 1.0325504 800 2.0030083 9.8443548 -12617.63 143340.91 1.3114365 11407.008 12081.928 14363.953 -110.14365 -11.415979 47.045273 -364571.33 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.3437476 -13.833116 -12.175348 900 1.4307071 8.2497506 -12570.709 143340.91 1.3114365 11372.536 12044.456 14295.134 -60.083272 -11.722476 27.453267 -364584.99 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.2562036 -16.434056 -0.32309895 1000 3.7473878 12.392072 -12524.994 143340.91 1.3114365 11324.077 12022.438 14228.468 -102.10817 -17.036156 -17.292271 -364591.94 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -7.8230559 -6.9578662 -3.615424 Loop time of 19.9794 on 32 procs for 1000 steps with 12250 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -350465.073195186 -364591.756987929 -364591.935550998 Force two-norm initial, final = 4531.5874 12.392072 Force max component initial, final = 1418.5784 3.7473878 Final line search alpha, max atom move = 0.0016011103 0.005999981 Iterations, force evaluations = 1000 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4327 | 9.4048 | 11.54 | 42.0 | 47.07 Bond | 0.013818 | 0.032891 | 0.042433 | 4.6 | 0.16 Kspace | 6.7438 | 8.8904 | 10.888 | 43.6 | 44.50 Neigh | 0.27631 | 0.27699 | 0.27818 | 0.1 | 1.39 Comm | 1.1058 | 1.1658 | 1.2052 | 2.8 | 5.84 Output | 0.006486 | 0.0064996 | 0.0066805 | 0.0 | 0.03 Modify | 0.0033552 | 0.0049443 | 0.0084917 | 2.1 | 0.02 Other | | 0.197 | | | 0.99 Nlocal: 382.812 ave 433 max 324 min Histogram: 3 3 2 5 2 2 2 4 3 6 Nghost: 7253.41 ave 7999 max 6391 min Histogram: 4 0 3 2 7 3 5 0 1 7 Neighs: 189266 ave 233189 max 143088 min Histogram: 4 5 4 1 2 0 3 1 7 5 Total # of neighbors = 6056498 Ave neighs/atom = 494.408 Ave special neighs/atom = 1.6481633 Neighbor list builds = 35 Dangerous builds = 1 undump sci unfix 2_2_fixed log 2.3_Velocities.out