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 = 4.1529443 4.1529443 4.1529443 Created orthogonal box = (0 -44.920961 0) to (14.973654 44.920961 4.1529443) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7590976 5.7590976 4.1529443 Created 156 atoms using lattice units in orthogonal box = (0 -44.920961 0) to (14.973654 44.920961 4.1529443) create_atoms CPU = 0.000 seconds 156 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7590976 5.7590976 4.1529443 Created 158 atoms using lattice units in orthogonal box = (0 -44.920961 0) to (14.973654 44.920961 4.1529443) create_atoms CPU = 0.000 seconds 158 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 4 24 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 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 312 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_946831081299_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: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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -853.99383 0 -853.99383 77865.453 19 0 -942.36667 0 -942.36667 7819.0513 Loop time of 0.026275 on 1 procs for 19 steps with 312 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 = -853.993827931008 -942.365960086461 -942.366671254695 Force two-norm initial, final = 283.15336 0.24082009 Force max component initial, final = 99.961033 0.044747765 Final line search alpha, max atom move = 1 0.044747765 Iterations, force evaluations = 19 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025689 | 0.025689 | 0.025689 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003968 | 0.0003968 | 0.0003968 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001893 | | | 0.72 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 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: 27408 ave 27408 max 27408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27408 Ave neighs/atom = 87.846154 Neighbor list builds = 0 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -942.36667 0 -942.36667 7819.0513 5586.7976 27 0 -942.48811 0 -942.48811 -51.362469 5618.9457 Loop time of 0.00939497 on 1 procs for 8 steps with 312 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 = -942.366671254695 -942.4878152402 -942.488109917797 Force two-norm initial, final = 51.040107 1.0302804 Force max component initial, final = 41.892918 0.79317478 Final line search alpha, max atom move = 0.000325866 0.00025846869 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0088298 | 0.0088298 | 0.0088298 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012794 | 0.00012794 | 0.00012794 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004372 | | | 4.65 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 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: 31524 ave 31524 max 31524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31524 Ave neighs/atom = 101.03846 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -942.48811 0 -942.48811 -51.362469 Loop time of 5.51e-07 on 1 procs for 0 steps with 312 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 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: 28944 ave 28944 max 28944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28944 Ave neighs/atom = 92.769231 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.613 | 4.613 | 4.613 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 -942.48811 -942.48811 14.938675 90.480316 4.1570825 -51.362469 -51.362469 132.84636 -60.543917 -226.38985 2.6724327 209.09872 Loop time of 4.81e-07 on 1 procs for 0 steps with 312 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28944 ave 28944 max 28944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28944 Ave neighs/atom = 92.769231 Neighbor list builds = 0 Dangerous builds = 0 312 -942.488109917797 eV 2.67243270489953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00