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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -35.115898 0.0000000) to (4.9657324 35.115898 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9657324 4.6817374 4.0545035 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -35.115898 0.0000000) to (4.9657324 35.115898 4.0545035) create_atoms CPU = 0.002 seconds 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9657324 4.6817374 4.0545035 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -35.115898 0.0000000) to (4.9657324 35.115898 4.0545035) create_atoms CPU = 0.001 seconds 62 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 = 2 19 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 124 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 = 2 19 2 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -443.12963 0 -443.12963 122129.52 65 0 -504.22587 0 -504.22587 -51895.382 Loop time of 0.326462 on 1 procs for 65 steps with 124 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 = -443.129631068972 -504.2255238372 -504.225869303125 Force two-norm initial, final = 59.931261 0.060350082 Force max component initial, final = 10.556263 0.0087016781 Final line search alpha, max atom move = 1.0000000 0.0087016781 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3117 | 0.3117 | 0.3117 | 0.0 | 95.48 Neigh | 0.0031882 | 0.0031882 | 0.0031882 | 0.0 | 0.98 Comm | 0.0074147 | 0.0074147 | 0.0074147 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004155 | | | 1.27 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 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: 19248.0 ave 19248 max 19248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19248 Ave neighs/atom = 155.22581 Neighbor list builds = 1 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 = 2 19 2 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -504.22587 0 -504.22587 -51895.382 1414.0174 106 0 -505.23875 0 -505.23875 -15889.499 1350.4083 Loop time of 0.142709 on 1 procs for 41 steps with 124 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -504.225869303125 -505.238589274077 -505.238752408912 Force two-norm initial, final = 60.921136 0.65118289 Force max component initial, final = 50.065068 0.43366893 Final line search alpha, max atom move = 0.0040602206 0.0017607915 Iterations, force evaluations = 41 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13084 | 0.13084 | 0.13084 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030375 | 0.0030375 | 0.0030375 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008827 | | | 6.19 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3066.00 ave 3066 max 3066 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: 19472.0 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 157.03226 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 = 2 19 2 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -505.23875 0 -505.23875 -15889.499 Loop time of 6.595e-06 on 1 procs for 0 steps with 124 atoms 182.0% 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 | | 6.595e-06 | | |100.00 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101.00 ave 3101 max 3101 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: 20376.0 ave 20376 max 20376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20376 Ave neighs/atom = 164.32258 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 = 2 19 2 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) = 4.557 | 4.557 | 4.557 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 -505.23875 -505.23875 4.835904 70.231795 3.9760666 -15889.499 -15889.499 -501.06947 -47484.22 316.79338 2.3571056 492.26842 Loop time of 6.795e-06 on 1 procs for 0 steps with 124 atoms 235.5% 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 | | 6.795e-06 | | |100.00 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101.00 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10188.0 ave 10188 max 10188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20376.0 ave 20376 max 20376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20376 Ave neighs/atom = 164.32258 Neighbor list builds = 0 Dangerous builds = 0 124 -505.238752408912 eV 2.35710556422252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00