#------------------------------------------------------------------------------- # 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 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25049777 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035336797 estimated relative force accuracy = 1.0641571e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 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 = 6 6 13 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) = 11.19 | 12.62 | 14.04 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 0 127.20355 2756.3212 12890.942 138406.7 0.6276451 -13118.635 -12783.913 -12770.277 -31.323477 -113.57003 -360.85942 -122407.52 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -2.5579538e-12 -1.4495072e-12 -1.1368684e-13 100 27.450348 104.46305 -3441.1929 138406.7 0.6276451 3669.4089 3675.8185 2978.3515 -22.300445 53.250291 -207.17058 -131121.49 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 1.2558843e-12 1.4725998e-12 1.4424018e-12 200 18.943865 63.978188 -2605.7289 138406.7 0.6276451 2946.3766 3038.0479 1832.7623 34.805205 -5.2553264 -194.80231 -131544.92 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -3.2427394e-12 -2.723155e-12 -1.3642421e-12 300 11.408831 33.977822 -2025.4132 138406.7 0.6276451 2465.4617 2668.0243 942.75369 49.130151 -21.374016 -163.96602 -131719.2 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -5.9996452e-13 -6.0662586e-13 -6.0573768e-13 400 6.1080387 27.275015 -1635.3283 138406.7 0.6276451 2105.056 2391.6747 409.25426 37.634797 -9.8841541 -105.72255 -131792.48 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 1.0125234e-12 1.0271783e-12 1.0844659e-12 500 3.0064555 20.620619 -1446.4232 138406.7 0.6276451 1992.7538 2170.8223 175.69344 12.414653 6.3951515 -181.81329 -131827.3 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -1.2811974e-12 2.7711167e-13 3.370193e-12 600 3.4828528 17.658011 -1372.5635 138406.7 0.6276451 1897.1349 2081.5039 139.05186 -20.409999 17.601474 -187.19083 -131862.9 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -2.5046631e-12 6.3904437e-13 2.0072832e-12 700 2.614429 12.292323 -1366.7018 138406.7 0.6276451 1907.2847 2090.0101 102.81074 -4.3865632 28.127463 -196.50692 -131878.05 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 3.1818992e-13 -2.5210944e-12 7.1886941e-13 800 1.3694265 8.4842978 -1368.2842 138406.7 0.6276451 1893.0618 2112.6568 99.134017 -18.977808 11.793607 -202.36279 -131890.42 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 5.6021854e-13 -9.6189723e-13 -6.5236705e-13 900 0.81342191 7.51223 -1362.3014 138406.7 0.6276451 1905.1539 2086.5581 95.192131 4.1770434 8.4682561 -202.91789 -131894.45 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -1.6437962e-12 -2.304823e-13 1.6238122e-12 1000 1.0920035 5.4178516 -1357.7345 138406.7 0.6276451 1885.1263 2080.5749 107.50234 3.5964768 4.4238506 -217.24276 -131897.86 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 1.2418955e-12 1.6573409e-12 3.0730973e-13 Loop time of 15.5415 on 32 procs for 1000 steps with 6387 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -122407.522947145 -131897.831475887 -131897.863087761 Force two-norm initial, final = 2756.3212 5.4178516 Force max component initial, final = 127.20355 1.0920035 Final line search alpha, max atom move = 0.0016030785 0.0017505673 Iterations, force evaluations = 1000 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00080118 | 4.4576 | 11.816 | 217.2 | 28.68 Bond | 0.0010444 | 0.017846 | 0.038695 | 10.7 | 0.11 Kspace | 2.781 | 10.2 | 14.786 | 145.0 | 65.63 Neigh | 0.30965 | 0.31236 | 0.31598 | 0.3 | 2.01 Comm | 0.098771 | 0.356 | 0.50594 | 23.0 | 2.29 Output | 0.006167 | 0.0061756 | 0.0063456 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1913 | | | 1.23 Nlocal: 199.594 ave 444 max 0 min Histogram: 12 3 1 0 1 3 0 0 0 12 Nghost: 3950.53 ave 8121 max 8 min Histogram: 4 4 4 0 4 4 4 0 4 4 Neighs: 97728.5 ave 262290 max 0 min Histogram: 16 0 0 0 4 0 4 0 4 4 Total # of neighbors = 3127311 Ave neighs/atom = 489.63692 Ave special neighs/atom = 1.8738062 Neighbor list builds = 29 Dangerous builds = 0 undump sci log 2.3_Velocities.out