LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -47.422 0) to (27.377 47.422 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8665 5.64504 6.33654 Created 676 atoms create_atoms CPU = 0.000437975 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8665 5.64504 6.33654 Created 676 atoms create_atoms CPU = 0.00030303 secs 676 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1320 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5086.4278 0 -5086.4278 -3257.2588 779 0 -5181.403 0 -5181.403 -75569.989 Loop time of 6.11817 on 1 procs for 779 steps with 1320 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5086.42776793 -5181.39874949 -5181.40301384 Force two-norm initial, final = 15.1593 0.326248 Force max component initial, final = 2.1522 0.168405 Final line search alpha, max atom move = 1 0.168405 Iterations, force evaluations = 779 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.935 | 5.935 | 5.935 | 0.0 | 97.01 Neigh | 0.072486 | 0.072486 | 0.072486 | 0.0 | 1.18 Comm | 0.066161 | 0.066161 | 0.066161 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04456 | | | 0.73 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6427 ave 6427 max 6427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176344 ave 176344 max 176344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176344 Ave neighs/atom = 133.594 Neighbor list builds = 15 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.098 | 5.098 Mbytes Step Temp E_pair E_mol TotEng Press Volume 779 0 -5181.403 0 -5181.403 -75569.989 16453.112 823 0 -5206.8074 0 -5206.8074 -7452.9764 15623.101 Loop time of 0.189979 on 1 procs for 44 steps with 1320 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5181.40301384 -5206.80313834 -5206.80740969 Force two-norm initial, final = 1185.09 10.891 Force max component initial, final = 1027.7 8.05588 Final line search alpha, max atom move = 0.000879889 0.00708829 Iterations, force evaluations = 44 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17628 | 0.17628 | 0.17628 | 0.0 | 92.79 Neigh | 0.0055411 | 0.0055411 | 0.0055411 | 0.0 | 2.92 Comm | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006269 | | | 3.30 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6580 ave 6580 max 6580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186194 ave 186194 max 186194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186194 Ave neighs/atom = 141.056 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.236 | 5.236 | 5.236 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5206.8074 0 -5206.8074 -7452.9764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 atoms 0.0% CPU use with 1 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 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 | | 9.537e-07 | | |100.00 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6585 ave 6585 max 6585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186556 ave 186556 max 186556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186556 Ave neighs/atom = 141.33 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.236 | 5.236 | 5.236 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -5206.8074 -5206.8074 26.269743 94.844009 6.2704904 -7452.9764 -7452.9764 -620.40718 -22556.055 817.53327 2.1997931 3778.3021 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 atoms 0.0% CPU use with 1 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 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 | | 9.537e-07 | | |100.00 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6585 ave 6585 max 6585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93278 ave 93278 max 93278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186556 ave 186556 max 186556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186556 Ave neighs/atom = 141.33 Neighbor list builds = 0 Dangerous builds = 0 1320 -5206.80740968727 eV 2.1997931431846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06