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 -37.902657 0.0000000) to (7.5805313 37.902657 3.3901167) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5483188 4.5483188 3.3901167 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -37.902657 0.0000000) to (7.5805313 37.902657 3.3901167) create_atoms CPU = 0.000 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5483188 4.5483188 3.3901167 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -37.902657 0.0000000) to (7.5805313 37.902657 3.3901167) create_atoms CPU = 0.000 seconds 51 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 = 1 8 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 = 101 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 = 1 8 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 13330.643 0 13330.643 57628904 83 0 -3577.9551 0 -3577.9551 411089.85 Loop time of 0.37475 on 1 procs for 83 steps with 101 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 = 13330.6428739659 -3577.95187022535 -3577.95511354159 Force two-norm initial, final = 113947.95 1.1322449 Force max component initial, final = 74986.498 0.44440960 Final line search alpha, max atom move = 0.13579253 0.060347503 Iterations, force evaluations = 83 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34851 | 0.34851 | 0.34851 | 0.0 | 93.00 Neigh | 0.0071285 | 0.0071285 | 0.0071285 | 0.0 | 1.90 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004122 | | | 1.10 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13322.0 ave 13322 max 13322 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: 189926.0 ave 189926 max 189926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189926 Ave neighs/atom = 1880.4554 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 8 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -3577.9551 0 -3577.9551 411089.85 1948.1121 358 0 -3705.9782 0 -3705.9782 -1415.328 1939.7589 Loop time of 0.925988 on 1 procs for 275 steps with 101 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 = -3577.9551135416 -3705.97630599999 -3705.9782207578 Force two-norm initial, final = 1260.1053 8.8551257 Force max component initial, final = 914.46168 5.2641919 Final line search alpha, max atom move = 0.00010558845 0.00055583787 Iterations, force evaluations = 275 299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75111 | 0.75111 | 0.75111 | 0.0 | 81.11 Neigh | 0.029904 | 0.029904 | 0.029904 | 0.0 | 3.23 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.115 | | | 12.42 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13625.0 ave 13625 max 13625 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: 188736.0 ave 188736 max 188736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188736 Ave neighs/atom = 1868.6733 Neighbor list builds = 4 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 = 1 8 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) = 5.130 | 5.130 | 5.130 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3705.9782 0 -3705.9782 -1415.328 Loop time of 1.844e-06 on 1 procs for 0 steps with 101 atoms 162.7% 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 | | 1.844e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13497.0 ave 13497 max 13497 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: 189936.0 ave 189936 max 189936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189936 Ave neighs/atom = 1880.5545 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 = 1 8 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) = 5.130 | 5.130 | 5.130 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 -3705.9782 -3705.9782 7.9947009 80.366441 3.0190535 -1415.328 -1415.328 -4585.6075 1369.0951 -1029.4716 2.8836104 535.9613 Loop time of 2.044e-06 on 1 procs for 0 steps with 101 atoms 195.7% 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 | | 2.044e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13497.0 ave 13497 max 13497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94968.0 ave 94968 max 94968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189936.0 ave 189936 max 189936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189936 Ave neighs/atom = 1880.5545 Neighbor list builds = 0 Dangerous builds = 0 101 -3705.9782207578 eV 2.88361043102113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01