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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -58.979874 0.0000000) to (34.052046 58.979874 5.3397869) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0240723 4.5121215 5.3397869 Created 731 atoms using lattice units in orthogonal box = (0.0000000 -58.979874 0.0000000) to (34.052046 58.979874 5.3397869) create_atoms CPU = 0.002 seconds 731 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0240723 4.5121215 5.3397869 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -58.979874 0.0000000) to (34.052046 58.979874 5.3397869) create_atoms CPU = 0.001 seconds 734 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 11 36 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 1465 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.225 | 6.225 | 6.225 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8855.2618 0 -8855.2618 100104.86 155 0 -9519.8172 0 -9519.8172 5128.8413 Loop time of 124.588 on 1 procs for 155 steps with 1465 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 = -8855.26175768896 -9519.8082314687 -9519.81721007477 Force two-norm initial, final = 1225.1273 0.46267181 Force max component initial, final = 453.21496 0.12018337 Final line search alpha, max atom move = 0.97650204 0.11735931 Iterations, force evaluations = 155 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.44 | 124.44 | 124.44 | 0.0 | 99.89 Neigh | 0.090871 | 0.090871 | 0.090871 | 0.0 | 0.07 Comm | 0.027053 | 0.027053 | 0.027053 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02501 | | | 0.02 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492.00 ave 6492 max 6492 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: 111106.0 ave 111106 max 111106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111106 Ave neighs/atom = 75.840273 Neighbor list builds = 2 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.225 | 6.225 | 6.225 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155 0 -9519.8172 0 -9519.8172 5128.8413 21448.699 158 0 -9519.9678 0 -9519.9678 145.68388 21497.603 Loop time of 2.06732 on 1 procs for 3 steps with 1465 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9519.81721007477 -9519.9626821489 -9519.9678353991 Force two-norm initial, final = 140.55088 5.1790951 Force max component initial, final = 123.35189 4.3099955 Final line search alpha, max atom move = 5.0499912e-05 0.00021765439 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0657 | 2.0657 | 2.0657 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028975 | 0.00028975 | 0.00028975 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001351 | | | 0.07 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505.00 ave 6505 max 6505 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: 111126.0 ave 111126 max 111126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111126 Ave neighs/atom = 75.853925 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.362 | 6.362 | 6.362 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9519.9678 0 -9519.9678 145.68388 Loop time of 2.257e-06 on 1 procs for 0 steps with 1465 atoms 177.2% 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 | | 2.257e-06 | | |100.00 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6490.00 ave 6490 max 6490 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: 110612.0 ave 110612 max 110612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110612 Ave neighs/atom = 75.503072 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.362 | 6.362 | 6.362 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 -9519.9678 -9519.9678 34.070897 118.21397 5.3374975 145.68388 145.68388 -79.121918 321.90824 194.26532 2.4887247 3208.612 Loop time of 2.275e-06 on 1 procs for 0 steps with 1465 atoms 219.8% 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 | | 2.275e-06 | | |100.00 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6490.00 ave 6490 max 6490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55306.0 ave 55306 max 55306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110612.0 ave 110612 max 110612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110612 Ave neighs/atom = 75.503072 Neighbor list builds = 0 Dangerous builds = 0 1465 -9519.9678353991 eV 2.48872473960924 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:08