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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -55.412811 0.0000000) to (33.933278 55.412811 10.231268) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1696869 6.2969104 6.8208456 Created 1050 atoms using lattice units in orthogonal box = (0.0000000 -55.412811 0.0000000) to (33.933278 55.412811 10.231268) create_atoms CPU = 0.002 seconds 1050 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1696869 6.2969104 6.8208456 Created 1074 atoms using lattice units in orthogonal box = (0.0000000 -55.412811 0.0000000) to (33.933278 55.412811 10.231268) create_atoms CPU = 0.001 seconds 1074 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 34 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2124 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_072689718616_001#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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 34 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14550.881 0 -14550.881 70876.042 355 0 -15668.024 0 -15668.024 13244.357 Loop time of 39.2513 on 1 procs for 355 steps with 2124 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 = -14550.8812034102 -15668.0091210726 -15668.0241125597 Force two-norm initial, final = 543.02553 0.39526575 Force max component initial, final = 72.965806 0.069212849 Final line search alpha, max atom move = 1.0000000 0.069212849 Iterations, force evaluations = 355 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.984 | 38.984 | 38.984 | 0.0 | 99.32 Neigh | 0.17301 | 0.17301 | 0.17301 | 0.0 | 0.44 Comm | 0.035989 | 0.035989 | 0.035989 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05829 | | | 0.15 Nlocal: 2124.00 ave 2124 max 2124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 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: 138626.0 ave 138626 max 138626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138626 Ave neighs/atom = 65.266478 Neighbor list builds = 15 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 34 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -15668.024 0 -15668.024 13244.357 38476.492 364 0 -15669.856 0 -15669.856 -124.13665 38742.867 Loop time of 0.697807 on 1 procs for 9 steps with 2124 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15668.0241125597 -15669.853027149 -15669.8562919809 Force two-norm initial, final = 586.43789 5.2850034 Force max component initial, final = 482.20231 3.2670029 Final line search alpha, max atom move = 8.8113977e-05 0.00028786862 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69417 | 0.69417 | 0.69417 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048154 | 0.00048154 | 0.00048154 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003156 | | | 0.45 Nlocal: 2124.00 ave 2124 max 2124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 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: 138468.0 ave 138468 max 138468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138468 Ave neighs/atom = 65.192090 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 34 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.201 | 5.201 | 5.201 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15669.856 0 -15669.856 -124.13665 Loop time of 1.989e-06 on 1 procs for 0 steps with 2124 atoms 150.8% 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 | | 1.989e-06 | | |100.00 Nlocal: 2124.00 ave 2124 max 2124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 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: 136506.0 ave 136506 max 136506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136506 Ave neighs/atom = 64.268362 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 34 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.201 | 5.201 | 5.201 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 -15669.856 -15669.856 33.89479 111.7586 10.227697 -124.13665 -124.13665 -134.95074 -109.00247 -128.45674 2.7355583 6912.2282 Loop time of 2.04e-06 on 1 procs for 0 steps with 2124 atoms 147.1% 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 | | 2.04e-06 | | |100.00 Nlocal: 2124.00 ave 2124 max 2124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68253.0 ave 68253 max 68253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136506.0 ave 136506 max 136506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136506 Ave neighs/atom = 64.268362 Neighbor list builds = 0 Dangerous builds = 0 2124 -15669.8562919809 eV 2.73555827854229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40