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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -49.824336 0.0000000) to (17.615563 49.824336 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5669978 5.5360373 4.7943490 Created 215 atoms using lattice units in orthogonal box = (0.0000000 -49.824336 0.0000000) to (17.615563 49.824336 4.7943490) create_atoms CPU = 0.001 seconds 215 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5669978 5.5360373 4.7943490 Created 217 atoms using lattice units in orthogonal box = (0.0000000 -49.824336 0.0000000) to (17.615563 49.824336 4.7943490) create_atoms CPU = 0.001 seconds 217 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 10 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 432 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3728.0494 0 3728.0494 15165920 216 0 -15757.487 0 -15757.487 -276324.17 Loop time of 3.98635 on 1 procs for 216 steps with 432 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 = 3728.04938818634 -15757.4736894631 -15757.4872937505 Force two-norm initial, final = 81692.016 1.7408495 Force max component initial, final = 22630.177 0.17189514 Final line search alpha, max atom move = 0.14262015 0.024515711 Iterations, force evaluations = 216 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6555 | 3.6555 | 3.6555 | 0.0 | 91.70 Neigh | 0.23281 | 0.23281 | 0.23281 | 0.0 | 5.84 Comm | 0.076339 | 0.076339 | 0.076339 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02165 | | | 0.54 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18868.0 ave 18868 max 18868 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: 801754.0 ave 801754 max 801754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801754 Ave neighs/atom = 1855.9120 Neighbor list builds = 7 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.73 | 11.73 | 11.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -15757.487 0 -15757.487 -276324.17 8415.8441 322 0 -16094.477 0 -16094.477 5530.3328 8210.0038 Loop time of 1.39564 on 1 procs for 106 steps with 432 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 = -15757.4872937505 -16094.4714594987 -16094.477488174 Force two-norm initial, final = 8789.7031 60.527988 Force max component initial, final = 8327.9736 50.112581 Final line search alpha, max atom move = 0.00012964178 0.0064966841 Iterations, force evaluations = 106 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 82.85 Neigh | 0.15748 | 0.15748 | 0.15748 | 0.0 | 11.28 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06332 | | | 4.54 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18834.0 ave 18834 max 18834 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: 820094.0 ave 820094 max 820094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820094 Ave neighs/atom = 1898.3657 Neighbor list builds = 5 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16094.477 0 -16094.477 5530.3328 Loop time of 2.186e-06 on 1 procs for 0 steps with 432 atoms 183.0% 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 | | 2.186e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18834.0 ave 18834 max 18834 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: 819432.0 ave 819432 max 819432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819432 Ave neighs/atom = 1896.8333 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.24 | 11.24 | 11.24 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 -16094.477 -16094.477 17.939168 93.550682 4.8920864 5530.3328 5530.3328 4591.238 9180.9837 2818.7766 2.9828891 3272.1266 Loop time of 8.117e-06 on 1 procs for 0 steps with 432 atoms 160.2% 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 | | 8.117e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18834.0 ave 18834 max 18834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409716.0 ave 409716 max 409716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 819432.0 ave 819432 max 819432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819432 Ave neighs/atom = 1896.8333 Neighbor list builds = 0 Dangerous builds = 0 432 -16094.477488174 eV 2.98288911901897 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06