LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8552797 2.8552797 2.8552797 Created orthogonal box = (0.0000000 -31.922998 0.0000000) to (6.3845996 31.922998 2.8552797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8307597 3.8307597 2.8552797 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -31.922998 0.0000000) to (6.3845996 31.922998 2.8552797) create_atoms CPU = 0.001 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8307597 3.8307597 2.8552797 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -31.922998 0.0000000) to (6.3845996 31.922998 2.8552797) create_atoms CPU = 0.000 seconds 51 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 17 1 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 100 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_466808877130_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -397.89205 0 -397.89205 75250.333 34 0 -409.70834 0 -409.70834 11772.41 Loop time of 0.176955 on 1 procs for 34 steps with 100 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -397.892053420811 -409.707937850717 -409.708338551159 Force two-norm initial, final = 53.835897 0.057761755 Force max component initial, final = 20.364492 0.015343751 Final line search alpha, max atom move = 1.0000000 0.015343751 Iterations, force evaluations = 34 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1706 | 0.1706 | 0.1706 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041317 | 0.0041317 | 0.0041317 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00222 | | | 1.25 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2450.00 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16824.0 ave 16824 max 16824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16824 Ave neighs/atom = 168.24000 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -409.70834 0 -409.70834 11772.41 1163.9009 42 0 -409.76345 0 -409.76345 -287.95209 1172.1232 Loop time of 0.0282658 on 1 procs for 8 steps with 100 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.708338551159 -409.7632575502 -409.763446567157 Force two-norm initial, final = 16.857851 0.44214427 Force max component initial, final = 14.490316 0.33426127 Final line search alpha, max atom move = 0.0018409423 0.00061535572 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026147 | 0.026147 | 0.026147 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056547 | 0.00056547 | 0.00056547 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001554 | | | 5.50 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2450.00 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16744.0 ave 16744 max 16744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16744 Ave neighs/atom = 167.44000 Neighbor list builds = 0 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -409.76345 0 -409.76345 -287.95209 Loop time of 6.354e-06 on 1 procs for 0 steps with 100 atoms 188.9% 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 | | 6.354e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2432.00 ave 2432 max 2432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16720.0 ave 16720 max 16720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16720 Ave neighs/atom = 167.20000 Neighbor list builds = 0 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 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 -409.76345 -409.76345 6.3759611 64.32654 2.8578368 -287.95209 -287.95209 -112.84557 -293.6994 -457.31128 2.3566745 86.255907 Loop time of 6.475e-06 on 1 procs for 0 steps with 100 atoms 216.2% 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 | | 6.475e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2432.00 ave 2432 max 2432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8360.00 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16720.0 ave 16720 max 16720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16720 Ave neighs/atom = 167.20000 Neighbor list builds = 0 Dangerous builds = 0 100 -409.763446567157 eV 2.35667454399632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01