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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 -56.750424 0.0000000) to (28.373453 56.750424 3.5192937) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8016612 4.8016612 3.5192937 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.750424 0.0000000) to (28.373453 56.750424 3.5192937) create_atoms CPU = 0.001 seconds 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8016612 4.8016612 3.5192937 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.750424 0.0000000) to (28.373453 56.750424 3.5192937) create_atoms CPU = 0.001 seconds 521 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1030 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4541.6082 0 -4541.6082 6247.2176 88 0 -4566.654 0 -4566.654 -10176.771 Loop time of 1.62083 on 1 procs for 88 steps with 1030 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 = -4541.60817642404 -4566.64944211066 -4566.65399173507 Force two-norm initial, final = 47.494700 0.24769988 Force max component initial, final = 9.0859529 0.017957573 Final line search alpha, max atom move = 1.0000000 0.017957573 Iterations, force evaluations = 88 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5809 | 1.5809 | 1.5809 | 0.0 | 97.54 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 1.19 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008574 | | | 0.53 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8858.00 ave 8858 max 8858 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: 179244.0 ave 179244 max 179244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179244 Ave neighs/atom = 174.02330 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -4566.654 0 -4566.654 -10176.771 11333.572 93 0 -4566.8048 0 -4566.8048 -2356.2074 11283.443 Loop time of 0.0759287 on 1 procs for 5 steps with 1030 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 = -4566.65399173506 -4566.80463564301 -4566.80483751532 Force two-norm initial, final = 88.230179 0.28837174 Force max component initial, final = 70.950289 0.029709168 Final line search alpha, max atom move = 0.00028001391 8.3189802e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073351 | 0.073351 | 0.073351 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051633 | 0.00051633 | 0.00051633 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002061 | | | 2.71 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 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: 179388.0 ave 179388 max 179388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179388 Ave neighs/atom = 174.16311 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.187 | 5.187 | 5.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4566.8048 0 -4566.8048 -2356.2074 Loop time of 1.839e-06 on 1 procs for 0 steps with 1030 atoms 108.8% 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 | | 1.839e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 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: 179442.0 ave 179442 max 179442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179442 Ave neighs/atom = 174.21553 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.187 | 5.187 | 5.187 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 -4566.8048 -4566.8048 28.354142 113.50085 3.5061139 -2356.2074 -2356.2074 -4.1017755 -7068.7151 4.1945553 2.2096541 406.86734 Loop time of 1.74e-06 on 1 procs for 0 steps with 1030 atoms 229.9% 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 | | 1.74e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89721.0 ave 89721 max 89721 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179442.0 ave 179442 max 179442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179442 Ave neighs/atom = 174.21553 Neighbor list builds = 0 Dangerous builds = 0 1030 -4566.80483751532 eV 2.20965412855461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02