#------------------------------------------------------------------------------- # 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 -10.117022230537096 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=-9.1482541967371 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=55.0122377356629 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) = 9.808 | 10 | 10.41 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 231602.73 389681.49 0.93457577 0 54446.969 9856.1582 0 0 541619.98 -7692.0266 0 0 598231.08 0 Loop time of 1.41325e-05 on 32 procs for 0 steps with 27300 atoms 98.4% CPU use with 32 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 | | 1.413e-05 | | |100.00 Nlocal: 853.125 ave 918 max 798 min Histogram: 3 3 3 4 5 5 2 4 0 3 Nghost: 4748.78 ave 4923 max 4562 min Histogram: 4 0 2 3 3 6 7 4 2 1 Neighs: 186670 ave 221347 max 154743 min Histogram: 2 5 4 3 4 2 4 2 3 3 Total # of neighbors = 5973431 Ave neighs/atom = 218.807 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0