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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0.0000000 -45.039307 0.0000000) to (27.580830 45.039307 7.0055378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4485210 4.3586426 4.6703585 Created 739 atoms using lattice units in orthogonal box = (0.0000000 -45.039307 0.0000000) to (27.580830 45.039307 7.0055378) create_atoms CPU = 0.001 seconds 739 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4485210 4.3586426 4.6703585 Created 745 atoms using lattice units in orthogonal box = (0.0000000 -45.039307 0.0000000) to (27.580830 45.039307 7.0055378) create_atoms CPU = 0.001 seconds 745 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 26 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1484 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_763197941039_000#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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.510 | 5.510 | 5.510 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5610.5149 0 -5610.5149 109787.38 179 0 -6472.443 0 -6472.443 33482.28 Loop time of 3.00563 on 1 procs for 179 steps with 1484 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5610.51489953446 -6472.43711050557 -6472.44300210669 Force two-norm initial, final = 947.43321 0.38440552 Force max component initial, final = 228.89150 0.11696815 Final line search alpha, max atom move = 0.97624591 0.11418967 Iterations, force evaluations = 179 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9284 | 2.9284 | 2.9284 | 0.0 | 97.43 Neigh | 0.037981 | 0.037981 | 0.037981 | 0.0 | 1.26 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02274 | | | 0.76 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6460.00 ave 6460 max 6460 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: 197488.0 ave 197488 max 197488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197488 Ave neighs/atom = 133.07817 Neighbor list builds = 3 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.510 | 5.510 | 5.510 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179 0 -6472.443 0 -6472.443 33482.28 17404.859 204 0 -6480.6656 0 -6480.6656 1246.604 17661.701 Loop time of 0.30077 on 1 procs for 25 steps with 1484 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 = -6472.44300210668 -6480.66072500408 -6480.66558207975 Force two-norm initial, final = 808.31112 31.399973 Force max component initial, final = 710.25628 25.324003 Final line search alpha, max atom move = 9.7857866e-05 0.0024781529 Iterations, force evaluations = 25 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27767 | 0.27767 | 0.27767 | 0.0 | 92.32 Neigh | 0.01259 | 0.01259 | 0.01259 | 0.0 | 4.19 Comm | 0.0015768 | 0.0015768 | 0.0015768 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00893 | | | 2.97 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6401.00 ave 6401 max 6401 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: 193912.0 ave 193912 max 193912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193912 Ave neighs/atom = 130.66846 Neighbor list builds = 1 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.266 | 5.266 | 5.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6480.6656 0 -6480.6656 1246.604 Loop time of 1.83e-06 on 1 procs for 0 steps with 1484 atoms 109.3% 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 | | 1.83e-06 | | |100.00 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6401.00 ave 6401 max 6401 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: 193788.0 ave 193788 max 193788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193788 Ave neighs/atom = 130.58491 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.266 | 5.266 | 5.266 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 -6480.6656 -6480.6656 27.718471 89.101219 7.1512115 1246.604 1246.604 -143.20534 2272.3338 1610.6837 2.3098682 9934.0523 Loop time of 1.758e-06 on 1 procs for 0 steps with 1484 atoms 170.6% 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 | | 1.758e-06 | | |100.00 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6401.00 ave 6401 max 6401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96894.0 ave 96894 max 96894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193788.0 ave 193788 max 193788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193788 Ave neighs/atom = 130.58491 Neighbor list builds = 0 Dangerous builds = 0 1484 -6480.66558207975 eV 2.30986818681659 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03