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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -45.789780 0.0000000) to (11.447445 45.789780 3.6200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5789780 4.5789780 3.6200000 Created 160 atoms using lattice units in orthogonal box = (0.0000000 -45.789780 0.0000000) to (11.447445 45.789780 3.6200000) create_atoms CPU = 0.001 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5789780 4.5789780 3.6200000 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -45.789780 0.0000000) to (11.447445 45.789780 3.6200000) create_atoms CPU = 0.000 seconds 162 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 ghost atom cutoff = 6 binsize = 3, bins = 4 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 320 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_227887284491_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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1111.1297 0 -1111.1297 25324.955 40 0 -1128.4227 0 -1128.4227 7321.4317 Loop time of 0.888088 on 1 procs for 40 steps with 320 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 = -1111.12974532946 -1128.42159528874 -1128.42270785023 Force two-norm initial, final = 53.712584 0.083066831 Force max component initial, final = 18.855162 0.017352717 Final line search alpha, max atom move = 1.0000000 0.017352717 Iterations, force evaluations = 40 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88417 | 0.88417 | 0.88417 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019936 | 0.0019936 | 0.0019936 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001923 | | | 0.22 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648.00 ave 2648 max 2648 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: 24880.0 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 77.750000 Neighbor list builds = 0 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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1128.4227 0 -1128.4227 7321.4317 3795.0342 47 0 -1128.5015 0 -1128.5015 463.31561 3813.0622 Loop time of 0.107154 on 1 procs for 7 steps with 320 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 = -1128.42270785023 -1128.50083352444 -1128.50152148923 Force two-norm initial, final = 32.235681 2.3312282 Force max component initial, final = 26.866848 1.9660633 Final line search alpha, max atom move = 0.00045871523 0.00090186319 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10604 | 0.10604 | 0.10604 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020001 | 0.00020001 | 0.00020001 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009106 | | | 0.85 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632.00 ave 2632 max 2632 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: 24768.0 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 77.400000 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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.570 | 4.570 | 4.570 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1128.5015 0 -1128.5015 463.31561 Loop time of 2.076e-06 on 1 procs for 0 steps with 320 atoms 144.5% 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 | | 2.076e-06 | | |100.00 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2640.00 ave 2640 max 2640 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: 24736.0 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 77.300000 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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.570 | 4.570 | 4.570 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 -1128.5015 -1128.5015 11.443263 92.14231 3.6163037 463.31561 463.31561 519.22807 831.17889 39.539854 2.3338962 174.73079 Loop time of 2.038e-06 on 1 procs for 0 steps with 320 atoms 147.2% 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 | | 2.038e-06 | | |100.00 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2640.00 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12368.0 ave 12368 max 12368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24736.0 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 77.300000 Neighbor list builds = 0 Dangerous builds = 0 320 -1128.50152148923 eV 2.33389619573469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01