LAMMPS (23 Jun 2022) 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 = 4.097744 4.097744 4.097744 Created orthogonal box = (0 -43.751933 0) to (30.937289 43.751933 5.7950851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0558728 6.9082 5.7950851 Created 456 atoms using lattice units in orthogonal box = (0 -43.751933 0) to (30.937289 43.751933 5.7950851) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0558728 6.9082 5.7950851 Created 458 atoms using lattice units in orthogonal box = (0 -43.751933 0) to (30.937289 43.751933 5.7950851) create_atoms CPU = 0.000 seconds 458 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 7 20 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 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 914 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_137719994600_004#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:187) Generated 0 of 1 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2356.5657 0 -2356.5657 38119.76 89 0 -2562.496 0 -2562.496 6243.638 Loop time of 0.449613 on 1 procs for 89 steps with 914 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2356.56573741704 -2562.49390189519 -2562.49599599136 Force two-norm initial, final = 268.42631 0.15735394 Force max component initial, final = 87.270047 0.020008672 Final line search alpha, max atom move = 1 0.020008672 Iterations, force evaluations = 89 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43885 | 0.43885 | 0.43885 | 0.0 | 97.61 Neigh | 0.0048363 | 0.0048363 | 0.0048363 | 0.0 | 1.08 Comm | 0.0036315 | 0.0036315 | 0.0036315 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002295 | | | 0.51 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 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: 160556 ave 160556 max 160556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160556 Ave neighs/atom = 175.66302 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -2562.496 0 -2562.496 6243.638 15688.062 96 0 -2562.843 0 -2562.843 -11.091949 15783.357 Loop time of 0.0267093 on 1 procs for 7 steps with 914 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2562.49599599134 -2562.84295436566 -2562.84296194941 Force two-norm initial, final = 130.12011 0.31767734 Force max component initial, final = 121.43646 0.17104209 Final line search alpha, max atom move = 0.0025361733 0.00043379238 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025693 | 0.025693 | 0.025693 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020631 | 0.00020631 | 0.00020631 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008098 | | | 3.03 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 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: 160228 ave 160228 max 160228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160228 Ave neighs/atom = 175.30416 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 5.191 | 5.191 | 5.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2562.843 0 -2562.843 -11.091949 Loop time of 6.61e-07 on 1 procs for 0 steps with 914 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 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: 159932 ave 159932 max 159932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159932 Ave neighs/atom = 174.98031 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 5.191 | 5.191 | 5.191 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 -2562.843 -2562.843 31.107207 87.476454 5.8002564 -11.091949 -11.091949 -12.242053 -3.6557322 -17.378062 2.7194344 1304.6721 Loop time of 6.31e-07 on 1 procs for 0 steps with 914 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79966 ave 79966 max 79966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159932 ave 159932 max 159932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159932 Ave neighs/atom = 174.98031 Neighbor list builds = 0 Dangerous builds = 0 914 -2562.84296194941 eV 2.71943438152293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00