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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -62.352436 0.0000000) to (31.174406 62.352436 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0553091 5.0553091 3.6239511 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -62.352436 0.0000000) to (31.174406 62.352436 3.6239511) create_atoms CPU = 0.001 seconds 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0553091 5.0553091 3.6239511 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -62.352436 0.0000000) to (31.174406 62.352436 3.6239511) create_atoms CPU = 0.001 seconds 594 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 36 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1185 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_427873955970_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: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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4895.7365 0 -4895.7365 17496.284 77 0 -4953.6099 0 -4953.6099 3957.399 Loop time of 19.3641 on 1 procs for 77 steps with 1185 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 = -4895.73649120134 -4953.60495855958 -4953.60990793478 Force two-norm initial, final = 47.392230 0.24397410 Force max component initial, final = 11.737362 0.077374115 Final line search alpha, max atom move = 1.0000000 0.077374115 Iterations, force evaluations = 77 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.304 | 19.304 | 19.304 | 0.0 | 99.69 Neigh | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.10 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01854 | | | 0.10 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8385.00 ave 8385 max 8385 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: 157638.0 ave 157638 max 157638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157638 Ave neighs/atom = 133.02785 Neighbor list builds = 1 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -4953.6099 0 -4953.6099 3957.399 14088.473 105 0 -4956.8151 0 -4956.8151 -9906.7438 14207.055 Loop time of 4.33537 on 1 procs for 28 steps with 1185 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 = -4953.60990793478 -4956.81321929345 -4956.81506126628 Force two-norm initial, final = 190.36696 4.2593634 Force max component initial, final = 186.23478 2.8446807 Final line search alpha, max atom move = 0.00085255160 0.0024252371 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.313 | 4.313 | 4.313 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036782 | 0.0036782 | 0.0036782 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01866 | | | 0.43 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8380.00 ave 8380 max 8380 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: 157472.0 ave 157472 max 157472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157472 Ave neighs/atom = 132.88776 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.190 | 5.190 | 5.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4956.8151 0 -4956.8151 -9906.7438 Loop time of 3.742e-06 on 1 procs for 0 steps with 1185 atoms 160.3% 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 | | 3.742e-06 | | |100.00 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8425.00 ave 8425 max 8425 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: 157084.0 ave 157084 max 157084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157084 Ave neighs/atom = 132.56034 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.190 | 5.190 | 5.190 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 -4956.8151 -4956.8151 30.592984 124.70487 3.7239068 -9906.7438 -9906.7438 238.30758 -29628.887 -329.65243 2.3038788 380.09258 Loop time of 4.054e-06 on 1 procs for 0 steps with 1185 atoms 197.3% 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 | | 4.054e-06 | | |100.00 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8425.00 ave 8425 max 8425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78542.0 ave 78542 max 78542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157084.0 ave 157084 max 157084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157084 Ave neighs/atom = 132.56034 Neighbor list builds = 0 Dangerous builds = 0 1185 -4956.81506126628 eV 2.30387877181267 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24