#------------------------------------------------------------------------------- # 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 -10.298680966044792 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=-8.32162163884479 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=54.1856057067552 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 11 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) = 30.2 | 30.2 | 30.2 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 18746.56 379640.32 0.95929453 0 53376.352 9784.505 0 0 154487.33 -15348.66 0 0 202299.53 0 Loop time of 1.727e-06 on 2 procs for 0 steps with 27300 atoms 173.7% CPU use with 2 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 | | 1.727e-06 | | |100.00 Nlocal: 13650 ave 13682 max 13618 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 14312 ave 14314 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 2.99588e+06 ave 2.99844e+06 max 2.99332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5991755 Ave neighs/atom = 219.47821 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0