#------------------------------------------------------------------------------- # 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 -7.1478145445083783 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=126 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24355723 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035057422 estimated relative force accuracy = 1.0557438e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 1 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 18 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) = 7.862 | 10.17 | 14.89 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 -1692.6339 201600 0.32645551 0 12401.918 1716.9321 0 0 24935.923 106597.4 -37.436928 -109383.06 36269.114 0 Loop time of 3.1225e-06 on 8 procs for 0 steps with 6600 atoms 132.1% CPU use with 8 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 Kspace | 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 | | 3.122e-06 | | |100.00 Nlocal: 825 ave 2598 max 0 min Histogram: 4 0 2 0 0 0 0 0 0 2 Nghost: 5648.38 ave 11006 max 0 min Histogram: 2 0 0 0 2 0 2 0 0 2 Neighs: 426826 ave 1.53414e+06 max 0 min Histogram: 4 2 0 0 0 0 0 0 0 2 Total # of neighbors = 3414609 Ave neighs/atom = 517.365 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0