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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -62.846462 0.0000000) to (25.656961 62.846462 8.8878319) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1576706 5.4466934 5.9252213 Created 1196 atoms using lattice units in orthogonal box = (0.0000000 -62.846462 0.0000000) to (25.656961 62.846462 8.8878319) create_atoms CPU = 0.002 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1576706 5.4466934 5.9252213 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -62.846462 0.0000000) to (25.656961 62.846462 8.8878319) create_atoms CPU = 0.002 seconds 1204 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 34 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2400 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 6.059 | 6.059 | 6.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9004.8665 0 -9004.8665 99722.312 488 0 -10174.371 0 -10174.371 -23980.679 Loop time of 17.4336 on 1 procs for 488 steps with 2400 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9004.86647018711 -10174.3614537051 -10174.3711716414 Force two-norm initial, final = 1464.8698 0.33269820 Force max component initial, final = 185.37563 0.035979707 Final line search alpha, max atom move = 1.0000000 0.035979707 Iterations, force evaluations = 488 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.954 | 16.954 | 16.954 | 0.0 | 97.25 Neigh | 0.2822 | 0.2822 | 0.2822 | 0.0 | 1.62 Comm | 0.087488 | 0.087488 | 0.087488 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.11 | | | 0.63 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9076.00 ave 9076 max 9076 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: 357672.0 ave 357672 max 357672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357672 Ave neighs/atom = 149.03000 Neighbor list builds = 11 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.060 | 6.060 | 6.060 Mbytes Step Temp E_pair E_mol TotEng Press Volume 488 0 -10174.371 0 -10174.371 -23980.679 28662.355 541 0 -10235.293 0 -10235.293 -7.8200201 28311.064 Loop time of 1.04766 on 1 procs for 53 steps with 2400 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 = -10174.3711716417 -10235.2887433697 -10235.2934337435 Force two-norm initial, final = 1973.1466 4.0056363 Force max component initial, final = 1569.0614 0.96598107 Final line search alpha, max atom move = 8.0868376e-05 7.8117320e-05 Iterations, force evaluations = 53 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96412 | 0.96412 | 0.96412 | 0.0 | 92.03 Neigh | 0.048904 | 0.048904 | 0.048904 | 0.0 | 4.67 Comm | 0.0049629 | 0.0049629 | 0.0049629 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02967 | | | 2.83 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882.00 ave 8882 max 8882 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: 367780.0 ave 367780 max 367780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367780 Ave neighs/atom = 153.24167 Neighbor list builds = 2 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 6.195 | 6.195 | 6.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10235.293 0 -10235.293 -7.8200201 Loop time of 2.32e-06 on 1 procs for 0 steps with 2400 atoms 172.4% 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 | | 2.32e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8787.00 ave 8787 max 8787 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: 377000.0 ave 377000 max 377000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377000 Ave neighs/atom = 157.08333 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 6.195 | 6.195 | 6.195 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 -10235.293 -10235.293 24.633154 123.3117 9.320343 -7.8200201 -7.8200201 23.275305 10.591585 -57.326951 2.346428 6323.1689 Loop time of 2.468e-06 on 1 procs for 0 steps with 2400 atoms 243.1% 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: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8787.00 ave 8787 max 8787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188500.0 ave 188500 max 188500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377000.0 ave 377000 max 377000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377000 Ave neighs/atom = 157.08333 Neighbor list builds = 0 Dangerous builds = 0 2400 -10235.2934337435 eV 2.34642800805916 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18