LAMMPS (23 Jun 2022) 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 = 4.9091222 4.9091222 4.9091222 Created orthogonal box = (0 -60.124223 0) to (8.5028491 60.124223 6.9425472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5028491 8.016563 6.9425472 Created 120 atoms using lattice units in orthogonal box = (0 -60.124223 0) to (8.5028491 60.124223 6.9425472) create_atoms CPU = 0.000 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.5028491 8.016563 6.9425472 Created 122 atoms using lattice units in orthogonal box = (0 -60.124223 0) to (8.5028491 60.124223 6.9425472) create_atoms CPU = 0.000 seconds 122 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 3 32 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 7.687316 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 242 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_699137396381_005#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 3 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.687316 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) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -338.28771 0 -338.28771 183751.74 80 0 -490.47992 0 -490.47992 5146.7936 Loop time of 0.0432678 on 1 procs for 80 steps with 242 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.287707635313 -490.479462255637 -490.479917614362 Force two-norm initial, final = 157.4525 0.034587708 Force max component initial, final = 49.935415 0.007128861 Final line search alpha, max atom move = 1 0.007128861 Iterations, force evaluations = 80 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040534 | 0.040534 | 0.040534 | 0.0 | 93.68 Neigh | 0.0010363 | 0.0010363 | 0.0010363 | 0.0 | 2.40 Comm | 0.001104 | 0.001104 | 0.001104 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005937 | | | 1.37 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2121 ave 2121 max 2121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 58.231405 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 3 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.687316 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -490.47992 0 -490.47992 5146.7936 7098.4379 91 0 -490.6177 0 -490.6177 65.573487 7172.0491 Loop time of 0.00479122 on 1 procs for 11 steps with 242 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.479917614362 -490.617496015801 -490.61769652694 Force two-norm initial, final = 39.956333 0.54045004 Force max component initial, final = 27.583168 0.37509577 Final line search alpha, max atom move = 0.001070801 0.00040165292 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0038106 | 0.0038106 | 0.0038106 | 0.0 | 79.53 Neigh | 0.0005035 | 0.0005035 | 0.0005035 | 0.0 | 10.51 Comm | 0.00011428 | 0.00011428 | 0.00011428 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003628 | | | 7.57 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2103 ave 2103 max 2103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13604 ave 13604 max 13604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13604 Ave neighs/atom = 56.214876 Neighbor list builds = 1 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 3 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.687316 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -490.6177 0 -490.6177 65.573487 Loop time of 5.61e-07 on 1 procs for 0 steps with 242 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13608 ave 13608 max 13608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13608 Ave neighs/atom = 56.231405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 3 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.687316 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) = 4.591 | 4.591 | 4.591 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 -490.6177 -490.6177 8.5260607 121.41271 6.928364 65.573487 65.573487 76.467974 84.604593 35.647893 3.3161091 316.0534 Loop time of 5.01e-07 on 1 procs for 0 steps with 242 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13608 ave 13608 max 13608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13608 Ave neighs/atom = 56.231405 Neighbor list builds = 0 Dangerous builds = 0 242 -490.61769652694 eV 3.31610907954987 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00