#------------------------------------------------------------------------------- # 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 -9.8616128407234953 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=-8.93253867242349 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=54.7965219909765 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) = 9.814 | 9.985 | 10.4 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 193852.11 387061.18 0.94090264 0 54485.533 9875.7838 0 0 471391.35 -14515.134 0 0 521237.53 0 Loop time of 7.27144e-06 on 32 procs for 0 steps with 27300 atoms 6.0% 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 | | 7.271e-06 | | |100.00 Nlocal: 853.125 ave 915 max 790 min Histogram: 2 1 3 6 5 4 2 5 2 2 Nghost: 4759.84 ave 4875 max 4587 min Histogram: 1 1 3 0 4 5 5 7 3 3 Neighs: 186817 ave 220372 max 152480 min Histogram: 1 3 4 3 6 5 2 2 3 3 Total # of neighbors = 5978153 Ave neighs/atom = 218.97996 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0