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 = 6.4001079 6.4001079 6.4001079 Created orthogonal box = (0.0000000 -109.36509 0.0000000) to (54.682546 109.36509 6.4001079) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.2398357 8.2398357 6.4001079 Created 583 atoms using lattice units in orthogonal box = (0.0000000 -109.36509 0.0000000) to (54.682546 109.36509 6.4001079) create_atoms CPU = 0.002 seconds 583 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.2398357 8.2398357 6.4001079 Created 585 atoms using lattice units in orthogonal box = (0.0000000 -109.36509 0.0000000) to (54.682546 109.36509 6.4001079) create_atoms CPU = 0.002 seconds 585 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 48 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1161 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_128037485276_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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4715.5416 0 -4715.5416 326100.1 1 0 -4715.5416 0 -4715.5416 326100.1 Loop time of 0.296205 on 1 procs for 1 steps with 1161 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4715.5416419664 -4715.5416419664 -4715.5416419664 Force two-norm initial, final = 30.278848 30.278848 Force max component initial, final = 6.3951416 6.3951416 Final line search alpha, max atom move = 7.2814851e-12 4.6566129e-11 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28887 | 0.28887 | 0.28887 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004067 | 0.004067 | 0.004067 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00327 | | | 1.10 Nlocal: 1161.00 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 62168.0 ave 62168 max 62168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62168 Ave neighs/atom = 53.546942 Neighbor list builds = 0 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -4715.5416 0 -4715.5416 326100.1 76549.919 2 0 -4715.5416 0 -4715.5416 326100.1 76549.919 Loop time of 0.317807 on 1 procs for 1 steps with 1161 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4715.5416419664 -4715.5416419664 -4715.5416419664 Force two-norm initial, final = 26986.738 26986.738 Force max component initial, final = 15641.566 15641.566 Final line search alpha, max atom move = 1.4885380e-17 2.3283064e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29986 | 0.29986 | 0.29986 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040041 | 0.0040041 | 0.0040041 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01394 | | | 4.39 Nlocal: 1161.00 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 62168.0 ave 62168 max 62168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62168 Ave neighs/atom = 53.546942 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.753 | 4.753 | 4.753 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4715.5416 0 -4715.5416 326100.1 Loop time of 6.415e-06 on 1 procs for 0 steps with 1161 atoms 140.3% 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 | | 6.415e-06 | | |100.00 Nlocal: 1161.00 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 62168.0 ave 62168 max 62168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62168 Ave neighs/atom = 53.546942 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.753 | 4.753 | 4.753 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 -4715.5416 -4715.5416 54.682546 218.73018 6.4001079 326100.1 326100.1 327375.25 324103.48 326821.57 2.2888448 1592.6317 Loop time of 7.528e-06 on 1 procs for 0 steps with 1161 atoms 212.5% 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 | | 7.528e-06 | | |100.00 Nlocal: 1161.00 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31084.0 ave 31084 max 31084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62168.0 ave 62168 max 62168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62168 Ave neighs/atom = 53.546942 Neighbor list builds = 0 Dangerous builds = 0 1161 -480.573432460955 eV 2.28884481354235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02