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 = 4.0499999 4.0499999 4.0499999 Created orthogonal box = (0.0000000 -47.920245 0.0000000) to (58.690074 47.920245 9.9204331) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7074370 6.1611743 6.6136221 Created 1665 atoms using lattice units in orthogonal box = (0.0000000 -47.920245 0.0000000) to (58.690074 47.920245 9.9204331) create_atoms CPU = 0.003 seconds 1665 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7074370 6.1611743 6.6136221 Created 1689 atoms using lattice units in orthogonal box = (0.0000000 -47.920245 0.0000000) to (58.690074 47.920245 9.9204331) create_atoms CPU = 0.003 seconds 1689 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 14 22 3 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3354 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_101214310689_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.003 | 7.003 | 7.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11155.182 0 -11155.182 4199.8155 60 0 -11234.98 0 -11234.98 2821.8673 Loop time of 3.31326 on 1 procs for 60 steps with 3354 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11155.182384923 -11234.9692267959 -11234.9800837392 Force two-norm initial, final = 34.824633 0.24420717 Force max component initial, final = 3.2582335 0.035516048 Final line search alpha, max atom move = 1.0000000 0.035516048 Iterations, force evaluations = 60 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1643 | 3.1643 | 3.1643 | 0.0 | 95.50 Neigh | 0.11226 | 0.11226 | 0.11226 | 0.0 | 3.39 Comm | 0.015772 | 0.015772 | 0.015772 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02094 | | | 0.63 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054.0 ave 11054 max 11054 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: 582364.0 ave 582364 max 582364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582364 Ave neighs/atom = 173.63268 Neighbor list builds = 3 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.002 | 7.002 | 7.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -11234.98 0 -11234.98 2821.8673 55801.299 66 0 -11235.45 0 -11235.45 -24.901351 56003.938 Loop time of 0.240172 on 1 procs for 6 steps with 3354 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 = -11234.9800837392 -11235.4473878535 -11235.4495279003 Force two-norm initial, final = 202.93223 1.5501232 Force max component initial, final = 183.98670 0.92247287 Final line search alpha, max atom move = 0.00013135751 0.00012117374 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23483 | 0.23483 | 0.23483 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073139 | 0.00073139 | 0.00073139 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004613 | | | 1.92 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11152.0 ave 11152 max 11152 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: 582530.0 ave 582530 max 582530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582530 Ave neighs/atom = 173.68217 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.141 | 7.141 | 7.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11235.45 0 -11235.45 -24.901351 Loop time of 2.468e-06 on 1 procs for 0 steps with 3354 atoms 162.1% 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 | | 2.468e-06 | | |100.00 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11166.0 ave 11166 max 11166 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: 582092.0 ave 582092 max 582092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582092 Ave neighs/atom = 173.55158 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.141 | 7.141 | 7.141 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 -11235.45 -11235.45 58.709463 96.355561 9.8999654 -24.901351 -24.901351 -26.399083 -23.184725 -25.120245 2.5606834 2177.6648 Loop time of 2.627e-06 on 1 procs for 0 steps with 3354 atoms 190.3% 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 | | 2.627e-06 | | |100.00 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11166.0 ave 11166 max 11166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291046.0 ave 291046 max 291046 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582092.0 ave 582092 max 582092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582092 Ave neighs/atom = 173.55158 Neighbor list builds = 0 Dangerous builds = 0 3354 -11202.3488967585 eV 2.56068335111898 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04