#------------------------------------------------------------------------------- # Stage 2.2: Compress Layer #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.1 line fast reset_timestep 0 displace_atoms all move 0.0 0.0 -10.281631167422894 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=-8.84435536592289 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=54.7083380310771 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) generated 0 of 36 mixed pair_coeff terms from geometric 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 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 23.68 | 23.97 | 24.07 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 162203.38 385990 0.94351377 0 54461.486 9880.5493 0 0 414737.15 -15370.197 0 0 463708.99 0 Loop time of 2.50025e-06 on 4 procs for 0 steps with 27300 atoms 60.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.5e-06 | | |100.00 Nlocal: 6825 ave 6907 max 6773 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 10431.2 ave 10477 max 10396 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 1.49501e+06 ave 1.54302e+06 max 1.44503e+06 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 5980022 Ave neighs/atom = 219.04842 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=-8.84435536592289 print "zhigh=${highz}" zhigh=54.7083380310771 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 54.701984298093102 hi units box fix lower all indent 10.0 plane z -8.8380008421010938 lo units box thermo_style custom step fnorm vol v_sysdensity zlo zhi WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) thermo 50 minimize 0.0 1.0 5000 10000 generated 0 of 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 25.93 | 26.22 | 26.32 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 107405.56 385990 0.94351377 -8.8443554 54.708338 3 584355.75 385870.38 0.94380626 -8.8481587 54.68484 Loop time of 2.65215 on 4 procs for 3 steps with 27300 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 463708.991643462 150242.189089001 492448.693487977 Force two-norm initial, final = 107405.56 584355.75 Force max component initial, final = 14501.05 320567 Final line search alpha, max atom move = 8.9191763e-05 28.591936 Iterations, force evaluations = 3 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9537 | 2.0104 | 2.1347 | 5.2 | 75.80 Bond | 0.01875 | 0.019509 | 0.020335 | 0.5 | 0.74 Neigh | 0.46253 | 0.46264 | 0.46275 | 0.0 | 17.44 Comm | 0.022305 | 0.14717 | 0.2045 | 19.3 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0014503 | 0.0015753 | 0.0017066 | 0.2 | 0.06 Other | | 0.01083 | | | 0.41 Nlocal: 6825 ave 6917 max 6758 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 10440.8 ave 10479 max 10408 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 1.49498e+06 ave 1.54528e+06 max 1.44149e+06 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 5979935 Ave neighs/atom = 219.04524 Ave special neighs/atom = 1.892967 Neighbor list builds = 15 Dangerous builds = 5