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 = 2.8665000 2.8665000 2.8665000 Created orthogonal box = (0.0000000 -48.982773 0.0000000) to (24.491386 48.982773 2.8665000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6904829 3.6904829 2.8665000 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -48.982773 0.0000000) to (24.491386 48.982773 2.8665000) create_atoms CPU = 0.002 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6904829 3.6904829 2.8665000 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -48.982773 0.0000000) to (24.491386 48.982773 2.8665000) create_atoms CPU = 0.001 seconds 293 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 9 35 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 585 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_142799717516_005#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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2453.2351 0 -2453.2351 19123.026 26 0 -2512.3559 0 -2512.3559 14084.786 Loop time of 0.150333 on 1 procs for 26 steps with 585 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 = -2453.23514763357 -2512.35345297499 -2512.35589195081 Force two-norm initial, final = 77.432269 0.19060527 Force max component initial, final = 29.920058 0.039822909 Final line search alpha, max atom move = 1.0000000 0.039822909 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14242 | 0.14242 | 0.14242 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040755 | 0.0040755 | 0.0040755 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003834 | | | 2.55 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4220.00 ave 4220 max 4220 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: 34254.0 ave 34254 max 34254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34254 Ave neighs/atom = 58.553846 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2512.3559 0 -2512.3559 14084.786 6877.6278 40 0 -2513.0561 0 -2513.0561 -43.210036 6930.2404 Loop time of 0.0666752 on 1 procs for 14 steps with 585 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2512.35589195081 -2513.05593071439 -2513.05609791619 Force two-norm initial, final = 128.92924 0.72969870 Force max component initial, final = 121.81920 0.45671669 Final line search alpha, max atom move = 0.0011482502 0.00052442502 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053198 | 0.053198 | 0.053198 | 0.0 | 79.79 Neigh | 0.0064325 | 0.0064325 | 0.0064325 | 0.0 | 9.65 Comm | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005365 | | | 8.05 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200.00 ave 4200 max 4200 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: 35968.0 ave 35968 max 35968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35968 Ave neighs/atom = 61.483761 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2513.0561 0 -2513.0561 -43.210036 Loop time of 6.505e-06 on 1 procs for 0 steps with 585 atoms 138.4% 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 | | 6.505e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200.00 ave 4200 max 4200 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: 35854.0 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 61.288889 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.633 | 4.633 | 4.633 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 -2513.0561 -2513.0561 24.492093 99.218608 2.8518671 -43.210036 -43.210036 -105.58968 19.191128 -43.231558 2.3510353 282.76359 Loop time of 6.756e-06 on 1 procs for 0 steps with 585 atoms 192.4% 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 | | 6.756e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200.00 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17927.0 ave 17927 max 17927 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35854.0 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 61.288889 Neighbor list builds = 0 Dangerous builds = 0 585 -2513.05609791619 eV 2.35103529588417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00