#------------------------------------------------------------------------------- # 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 = 0.0616 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32489129 grid = 72 72 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0034280733 estimated relative force accuracy = 1.0323541e-05 using double precision KISS FFT 3d grid and FFT values/proc = 19375 10368 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 14 14 8 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) = 14.62 | 14.78 | 15.24 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 9858.4648 50573.058 136044.82 278556.86 1.3074059 -133183.73 -138244.77 -136705.95 1981.4166 2988.3263 413.96922 328696.74 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -4.5474735e-12 4.456524e-11 -5.4569682e-12 32 12803.817 21149.657 30266.229 278556.86 1.3074059 -28596.379 -30034.519 -32167.79 -103.26188 -328.1157 316.66223 -334042.55 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -1.9753088e-12 -2.9544367e-11 9.0096819e-12 Loop time of 3.04643 on 32 procs for 32 steps with 27300 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 328696.737256864 -333603.509971521 -334042.552010618 Force two-norm initial, final = 50573.058 21149.657 Force max component initial, final = 9858.4648 12803.817 Final line search alpha, max atom move = 1.9147881e-06 0.024516598 Iterations, force evaluations = 32 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.3485 | 1.5228 | 6.8 | 44.26 Bond | 0.0081333 | 0.0088432 | 0.010188 | 0.4 | 0.29 Kspace | 1.0771 | 1.2493 | 1.466 | 7.1 | 41.01 Neigh | 0.25364 | 0.25423 | 0.25484 | 0.1 | 8.35 Comm | 0.15403 | 0.15866 | 0.16228 | 0.5 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02694 | | | 0.88 Nlocal: 853.125 ave 917 max 772 min Histogram: 1 1 1 3 5 4 9 5 2 1 Nghost: 7261.19 ave 7406 max 7150 min Histogram: 3 1 3 10 3 5 1 5 0 1 Neighs: 266331 ave 304080 max 222318 min Histogram: 1 0 3 4 3 6 10 4 0 1 Total # of neighbors = 8522594 Ave neighs/atom = 312.18293 Ave special neighs/atom = 1.892967 Neighbor list builds = 30 Dangerous builds = 11 undump sci log 2.3_Velocities.out