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 = 3.5273294 3.5273294 3.5273294 Created orthogonal box = (0.0000000 -50.380341 0.0000000) to (35.624281 50.380341 4.9883971) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5881225 4.4453242 4.9883971 Created 812 atoms using lattice units in orthogonal box = (0.0000000 -50.380341 0.0000000) to (35.624281 50.380341 4.9883971) create_atoms CPU = 0.002 seconds 812 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5881225 4.4453242 4.9883971 Created 820 atoms using lattice units in orthogonal box = (0.0000000 -50.380341 0.0000000) to (35.624281 50.380341 4.9883971) create_atoms CPU = 0.002 seconds 820 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 8 20 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 10.13295 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1632 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_758825945924_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 8 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 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) = 7.190 | 7.190 | 7.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6512.7114 0 -6512.7114 45448.676 168 0 -6812.0014 0 -6812.0014 5656.4223 Loop time of 9.82655 on 1 procs for 168 steps with 1632 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6512.71136799391 -6811.99494655375 -6812.00140615413 Force two-norm initial, final = 339.83251 0.38118455 Force max component initial, final = 91.141306 0.049292424 Final line search alpha, max atom move = 1.0000000 0.049292424 Iterations, force evaluations = 168 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6626 | 9.6626 | 9.6626 | 0.0 | 98.33 Neigh | 0.068856 | 0.068856 | 0.068856 | 0.0 | 0.70 Comm | 0.058752 | 0.058752 | 0.058752 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03635 | | | 0.37 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13844.0 ave 13844 max 13844 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: 623544.0 ave 623544 max 623544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623544 Ave neighs/atom = 382.07353 Neighbor list builds = 2 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 8 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -6812.0014 0 -6812.0014 5656.4223 17905.985 173 0 -6812.2026 0 -6812.2026 153.03271 17958.942 Loop time of 0.203718 on 1 procs for 5 steps with 1632 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6812.00140615415 -6812.20070566594 -6812.20260471432 Force two-norm initial, final = 122.71962 3.9975904 Force max component initial, final = 101.83621 3.5962081 Final line search alpha, max atom move = 8.8315665e-05 0.00031760151 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19859 | 0.19859 | 0.19859 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091068 | 0.00091068 | 0.00091068 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004217 | | | 2.07 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13819.0 ave 13819 max 13819 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: 624432.0 ave 624432 max 624432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624432 Ave neighs/atom = 382.61765 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 8 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 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) = 7.323 | 7.323 | 7.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6812.2026 0 -6812.2026 153.03271 Loop time of 2.313e-06 on 1 procs for 0 steps with 1632 atoms 216.2% 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 | | 2.313e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829.0 ave 13829 max 13829 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: 623648.0 ave 623648 max 623648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623648 Ave neighs/atom = 382.13725 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 8 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 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) = 7.323 | 7.323 | 7.323 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 -6812.2026 -6812.2026 35.584955 101.17181 4.9883258 153.03271 153.03271 -11.456182 322.13865 148.41565 2.3129442 1096.3899 Loop time of 2.633e-06 on 1 procs for 0 steps with 1632 atoms 303.8% 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 | | 2.633e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829.0 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311824.0 ave 311824 max 311824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623648.0 ave 623648 max 623648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623648 Ave neighs/atom = 382.13725 Neighbor list builds = 0 Dangerous builds = 0 1632 -6812.20260471432 eV 2.31294423218968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10