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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -51.576804 0.0000000) to (36.470308 51.576804 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7208326 4.5508944 5.1068645 Created 816 atoms using lattice units in orthogonal box = (0.0000000 -51.576804 0.0000000) to (36.470308 51.576804 5.1068645) create_atoms CPU = 0.002 seconds 816 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7208326 4.5508944 5.1068645 Created 824 atoms using lattice units in orthogonal box = (0.0000000 -51.576804 0.0000000) to (36.470308 51.576804 5.1068645) create_atoms CPU = 0.001 seconds 824 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1640 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_110119204723_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6375.6792 0 -6375.6792 79181.944 513 0 -6962.3632 0 -6962.3632 14379.351 Loop time of 113.356 on 1 procs for 513 steps with 1640 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6375.67923145875 -6962.35763148003 -6962.36323579076 Force two-norm initial, final = 521.37936 0.23053470 Force max component initial, final = 133.52772 0.018829407 Final line search alpha, max atom move = 0.83602194 0.015741797 Iterations, force evaluations = 513 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.98 | 112.98 | 112.98 | 0.0 | 99.67 Neigh | 0.18999 | 0.18999 | 0.18999 | 0.0 | 0.17 Comm | 0.096783 | 0.096783 | 0.096783 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08816 | | | 0.08 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570.00 ave 7570 max 7570 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: 192264.0 ave 192264 max 192264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192264 Ave neighs/atom = 117.23415 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press Volume 513 0 -6962.3632 0 -6962.3632 14379.351 19212.248 532 0 -6966.9262 0 -6966.9262 -1.050939 19362.937 Loop time of 2.84798 on 1 procs for 19 steps with 1640 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 = -6962.36323579075 -6966.92588920294 -6966.92615337574 Force two-norm initial, final = 476.54697 2.2664186 Force max component initial, final = 406.43411 1.1015637 Final line search alpha, max atom move = 0.00074073134 0.00081596272 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.827 | 2.827 | 2.827 | 0.0 | 99.26 Neigh | 0.011985 | 0.011985 | 0.011985 | 0.0 | 0.42 Comm | 0.0015453 | 0.0015453 | 0.0015453 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007434 | | | 0.26 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 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: 190292.0 ave 190292 max 190292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190292 Ave neighs/atom = 116.03171 Neighbor list builds = 1 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.275 | 5.275 | 5.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6966.9262 0 -6966.9262 -1.050939 Loop time of 2.186e-06 on 1 procs for 0 steps with 1640 atoms 183.0% 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 | | 2.186e-06 | | |100.00 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611.00 ave 7611 max 7611 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: 189900.0 ave 189900 max 189900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189900 Ave neighs/atom = 115.79268 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.275 | 5.275 | 5.275 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 -6966.9262 -6966.9262 36.546427 105.0086 5.0454677 -1.050939 -1.050939 91.338572 -6.8062019 -87.685187 2.3487171 4572.6362 Loop time of 2.543e-06 on 1 procs for 0 steps with 1640 atoms 157.3% 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 | | 2.543e-06 | | |100.00 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611.00 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94950.0 ave 94950 max 94950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189900.0 ave 189900 max 189900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189900 Ave neighs/atom = 115.79268 Neighbor list builds = 0 Dangerous builds = 0 1640 -6966.92615337574 eV 2.34871705820698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:56