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 = 3.6149602 3.6149602 3.6149602 Created orthogonal box = (0.0000000 -56.467483 0.0000000) to (28.233741 56.467483 3.6149602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0913304 5.0913304 3.6149602 Created 487 atoms using lattice units in orthogonal box = (0.0000000 -56.467483 0.0000000) to (28.233741 56.467483 3.6149602) create_atoms CPU = 0.001 seconds 487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0913304 5.0913304 3.6149602 Created 489 atoms using lattice units in orthogonal box = (0.0000000 -56.467483 0.0000000) to (28.233741 56.467483 3.6149602) create_atoms CPU = 0.001 seconds 489 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 7 27 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 8.395337773223552 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 976 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_950828638160_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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3354.2702 0 -3354.2702 28888.831 88 0 -3448.6941 0 -3448.6941 6295.8208 Loop time of 1.72443 on 1 procs for 88 steps with 976 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3354.27017359198 -3448.69078718023 -3448.69410945458 Force two-norm initial, final = 117.16184 0.19041275 Force max component initial, final = 25.224458 0.045854264 Final line search alpha, max atom move = 1.0000000 0.045854264 Iterations, force evaluations = 88 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6782 | 1.6782 | 1.6782 | 0.0 | 97.32 Neigh | 0.022636 | 0.022636 | 0.022636 | 0.0 | 1.31 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009397 | | | 0.54 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8839.00 ave 8839 max 8839 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: 196268.0 ave 196268 max 196268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196268 Ave neighs/atom = 201.09426 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -3448.6941 0 -3448.6941 6295.8208 11526.577 94 0 -3448.8776 0 -3448.8776 -338.7522 11581.902 Loop time of 0.0911555 on 1 procs for 6 steps with 976 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3448.69410945459 -3448.87553984528 -3448.87764530672 Force two-norm initial, final = 87.418336 5.6993804 Force max component initial, final = 76.243592 4.5849102 Final line search alpha, max atom move = 0.00015875580 0.00072788109 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087959 | 0.087959 | 0.087959 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005674 | 0.0005674 | 0.0005674 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002629 | | | 2.88 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889.00 ave 8889 max 8889 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: 195866.0 ave 195866 max 195866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195866 Ave neighs/atom = 200.68238 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.181 | 5.181 | 5.181 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3448.8776 0 -3448.8776 -338.7522 Loop time of 1.922e-06 on 1 procs for 0 steps with 976 atoms 156.1% 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 | | 1.922e-06 | | |100.00 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 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: 195392.0 ave 195392 max 195392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195392 Ave neighs/atom = 200.19672 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.181 | 5.181 | 5.181 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 -3448.8776 -3448.8776 28.238854 113.54238 3.6122253 -338.7522 -338.7522 80.479033 -462.96427 -633.77137 2.3166515 160.7056 Loop time of 1.962e-06 on 1 procs for 0 steps with 976 atoms 203.9% 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 | | 1.962e-06 | | |100.00 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97696.0 ave 97696 max 97696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195392.0 ave 195392 max 195392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195392 Ave neighs/atom = 200.19672 Neighbor list builds = 0 Dangerous builds = 0 976 -3448.87764530672 eV 2.31665148783721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02