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 = 4.0561662 4.0561662 4.0561662 Created orthogonal box = (0 -77.599029 0) to (44.80182 77.599029 7.0254859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6101046 5.9365377 7.0254859 Created 1464 atoms using lattice units in orthogonal box = (0 -77.599029 0) to (44.80182 77.599029 7.0254859) create_atoms CPU = 0.001 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6101046 5.9365377 7.0254859 Created 1466 atoms using lattice units in orthogonal box = (0 -77.599029 0) to (44.80182 77.599029 7.0254859) create_atoms CPU = 0.001 seconds 1466 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 41 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2930 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_115316750986_001#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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.186 | 6.186 | 6.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9924.7624 0 -9924.7624 72338.452 125 0 -11111.064 0 -11111.064 8036.8193 Loop time of 3.07997 on 1 procs for 125 steps with 2930 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9924.76240122319 -11111.0553004606 -11111.0642594546 Force two-norm initial, final = 1786.2326 0.26460761 Force max component initial, final = 470.85687 0.065520706 Final line search alpha, max atom move = 1 0.065520706 Iterations, force evaluations = 125 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0055 | 3.0055 | 3.0055 | 0.0 | 97.58 Neigh | 0.054698 | 0.054698 | 0.054698 | 0.0 | 1.78 Comm | 0.0095978 | 0.0095978 | 0.0095978 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01021 | | | 0.33 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10283 ave 10283 max 10283 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: 379316 ave 379316 max 379316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379316 Ave neighs/atom = 129.45939 Neighbor list builds = 5 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.188 | 6.188 | 6.188 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -11111.064 0 -11111.064 8036.8193 48849.296 131 0 -11111.812 0 -11111.812 -82.863433 49076.104 Loop time of 0.13292 on 1 procs for 6 steps with 2930 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 = -11111.0642594546 -11111.8114173495 -11111.8117498793 Force two-norm initial, final = 435.4274 5.7676075 Force max component initial, final = 324.29802 4.6341692 Final line search alpha, max atom move = 0.00013656655 0.00063287251 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13085 | 0.13085 | 0.13085 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003539 | 0.0003539 | 0.0003539 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001712 | | | 1.29 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10330 ave 10330 max 10330 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: 381404 ave 381404 max 381404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381404 Ave neighs/atom = 130.17201 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.452 | 6.452 | 6.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11111.812 0 -11111.812 -82.863433 Loop time of 5.81e-07 on 1 procs for 0 steps with 2930 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10342 ave 10342 max 10342 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: 378272 ave 378272 max 378272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378272 Ave neighs/atom = 129.10307 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.452 | 6.452 | 6.452 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 -11111.812 -11111.812 44.798093 155.94567 7.024853 -82.863433 -82.863433 -151.27809 -111.13957 13.827364 2.6494962 1536.3386 Loop time of 5.21e-07 on 1 procs for 0 steps with 2930 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10342 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189136 ave 189136 max 189136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378272 ave 378272 max 378272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378272 Ave neighs/atom = 129.10307 Neighbor list builds = 0 Dangerous builds = 0 2930 -11111.8117498793 eV 2.64949624861642 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03