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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -37.163006 0.0000000) to (21.454416 37.163006 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5973749 4.4238260 4.9657324 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -37.163006 0.0000000) to (21.454416 37.163006 4.9657324) create_atoms CPU = 0.003 seconds 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5973749 4.4238260 4.9657324 Created 339 atoms using lattice units in orthogonal box = (0.0000000 -37.163006 0.0000000) to (21.454416 37.163006 4.9657324) create_atoms CPU = 0.002 seconds 339 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 20 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 671 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_715003088863_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.927 | 4.927 | 4.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2647.9249 0 -2647.9249 10928.307 191 0 -2709.051 0 -2709.051 -63805.009 Loop time of 4.28731 on 1 procs for 191 steps with 671 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 = -2647.92486405409 -2709.04849132702 -2709.050970107 Force two-norm initial, final = 38.314917 0.17915257 Force max component initial, final = 8.1999366 0.046179142 Final line search alpha, max atom move = 1.0000000 0.046179142 Iterations, force evaluations = 191 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1804 | 4.1804 | 4.1804 | 0.0 | 97.51 Neigh | 0.029431 | 0.029431 | 0.029431 | 0.0 | 0.69 Comm | 0.042413 | 0.042413 | 0.042413 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03505 | | | 0.82 Nlocal: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4940.00 ave 4940 max 4940 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: 105238.0 ave 105238 max 105238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105238 Ave neighs/atom = 156.83756 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.928 | 4.928 | 4.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -2709.051 0 -2709.051 -63805.009 7918.4621 254 0 -2717.8401 0 -2717.8401 -21423.199 7472.8018 Loop time of 1.11766 on 1 procs for 63 steps with 671 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 = -2709.05097010699 -2717.83865709091 -2717.84007243176 Force two-norm initial, final = 404.28400 3.9685330 Force max component initial, final = 319.81665 2.4698146 Final line search alpha, max atom move = 0.00061545886 0.0015200693 Iterations, force evaluations = 63 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092435 | 0.0092435 | 0.0092435 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03579 | | | 3.20 Nlocal: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4955.00 ave 4955 max 4955 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: 105226.0 ave 105226 max 105226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105226 Ave neighs/atom = 156.81967 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2717.8401 0 -2717.8401 -21423.199 Loop time of 6.475e-06 on 1 procs for 0 steps with 671 atoms 200.8% 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 | | 6.475e-06 | | |100.00 Nlocal: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086.00 ave 5086 max 5086 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: 109402.0 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 163.04322 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.067 | 5.067 | 5.067 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 -2717.8401 -2717.8401 20.68036 74.326011 4.8616595 -21423.199 -21423.199 510.42583 -64379.045 -400.97735 2.3082472 2779.5389 Loop time of 6.715e-06 on 1 procs for 0 steps with 671 atoms 312.7% 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 | | 6.715e-06 | | |100.00 Nlocal: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086.00 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54701.0 ave 54701 max 54701 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109402.0 ave 109402 max 109402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109402 Ave neighs/atom = 163.04322 Neighbor list builds = 0 Dangerous builds = 0 671 -2717.84007243176 eV 2.30824718580515 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06