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 = 3.1666864 3.1666864 3.1666864 Created orthogonal box = (0.0000000 -34.252951 0.0000000) to (11.417650 34.252951 3.1666864) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3914039 4.3914039 3.1666864 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -34.252951 0.0000000) to (11.417650 34.252951 3.1666864) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3914039 4.3914039 3.1666864 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -34.252951 0.0000000) to (11.417650 34.252951 3.1666864) create_atoms CPU = 0.000 seconds 79 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 155 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_560387080449_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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 26.728322 0 26.728322 9556.026 223 0 7.7871188 0 7.7871188 -2809.7991 Loop time of 20.44 on 1 procs for 223 steps with 155 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 = 26.7283216598971 7.78712544076865 7.78711882763339 Force two-norm initial, final = 26.787755 0.0093622795 Force max component initial, final = 12.658738 0.0028486015 Final line search alpha, max atom move = 1.0000000 0.0028486015 Iterations, force evaluations = 223 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.426 | 20.426 | 20.426 | 0.0 | 99.93 Neigh | 0.0027317 | 0.0027317 | 0.0027317 | 0.0 | 0.01 Comm | 0.0069022 | 0.0069022 | 0.0069022 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004867 | | | 0.02 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1904.00 ave 1904 max 1904 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: 10110.0 ave 10110 max 10110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10110 Ave neighs/atom = 65.225806 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223 0 7.7871188 0 7.7871188 -2809.7991 2476.9074 226 0 7.7823175 0 7.7823175 7.4823349 2474.1702 Loop time of 0.31292 on 1 procs for 3 steps with 155 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 = 7.78711882763338 7.78231769390828 7.78231747438613 Force two-norm initial, final = 8.6738009 0.032975760 Force max component initial, final = 7.8632616 0.021512732 Final line search alpha, max atom move = 0.082289668 0.0017702756 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31245 | 0.31245 | 0.31245 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5317e-05 | 9.5317e-05 | 9.5317e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003767 | | | 0.12 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1928.00 ave 1928 max 1928 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: 10096.0 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 65.135484 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7.7823175 0 7.7823175 7.4823349 Loop time of 1.529e-06 on 1 procs for 0 steps with 155 atoms 196.2% 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 | | 1.529e-06 | | |100.00 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936.00 ave 1936 max 1936 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: 10096.0 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 65.135484 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.526 | 4.526 | 4.526 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 7.7823175 7.7823175 11.419113 68.508884 3.1626439 7.4823349 7.4823349 13.932595 -1.8696415 10.384051 2.45124 102.40461 Loop time of 1.427e-06 on 1 procs for 0 steps with 155 atoms 210.2% 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 | | 1.427e-06 | | |100.00 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936.00 ave 1936 max 1936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5048.00 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10096.0 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 65.135484 Neighbor list builds = 0 Dangerous builds = 0 155 -1058.16004797476 eV 2.45123995897197 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21