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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -33.889477 0.0000000) to (16.944739 33.889477 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0901093 4.0901093 3.1465590 Created 116 atoms using lattice units in orthogonal box = (0.0000000 -33.889477 0.0000000) to (16.944739 33.889477 3.1465590) create_atoms CPU = 0.001 seconds 116 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0901093 4.0901093 3.1465590 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -33.889477 0.0000000) to (16.944739 33.889477 3.1465590) create_atoms CPU = 0.000 seconds 117 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 24 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 232 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_805823015127_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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1546.327 0 -1546.327 33736.71 18 0 -2471.682 0 -2471.682 23949.368 Loop time of 0.940791 on 1 procs for 18 steps with 232 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 = -1546.32698604942 -2471.68164060961 -2471.68196122578 Force two-norm initial, final = 20.031375 141.05081 Force max component initial, final = 6.0138893 80.353667 Final line search alpha, max atom move = 4.0120456e-08 3.2238258e-06 Iterations, force evaluations = 18 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93626 | 0.93626 | 0.93626 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002689 | 0.002689 | 0.002689 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001845 | | | 0.20 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2058.00 ave 2058 max 2058 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: 13356.0 ave 13356 max 13356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13356 Ave neighs/atom = 57.568966 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -2471.682 0 -2471.682 23949.368 3613.8124 19 0 -2471.682 0 -2471.682 23948.552 3613.8125 Loop time of 0.0536793 on 1 procs for 1 steps with 232 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 = -2471.68196122577 -2471.68196122577 -2471.68196193597 Force two-norm initial, final = 174.82088 173.80490 Force max component initial, final = 87.745139 87.741240 Final line search alpha, max atom move = 1.7807254e-07 1.5624306e-05 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052912 | 0.052912 | 0.052912 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014482 | 0.00014482 | 0.00014482 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006223 | | | 1.16 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2058.00 ave 2058 max 2058 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: 13396.0 ave 13396 max 13396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13396 Ave neighs/atom = 57.741379 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2471.682 0 -2471.682 23948.552 Loop time of 1.559e-06 on 1 procs for 0 steps with 232 atoms 128.3% 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 | | 1.559e-06 | | |100.00 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2058.00 ave 2058 max 2058 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: 13396.0 ave 13396 max 13396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13396 Ave neighs/atom = 57.741379 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.525 | 4.525 | 4.525 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 -2471.682 -2471.682 16.944739 67.778954 3.146559 23948.552 23948.552 20978.538 38899.903 11967.216 0.005687944 242.42878 Loop time of 1.577e-06 on 1 procs for 0 steps with 232 atoms 190.2% 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 | | 1.577e-06 | | |100.00 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2058.00 ave 2058 max 2058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6698.00 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13396.0 ave 13396 max 13396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13396 Ave neighs/atom = 57.741379 Neighbor list builds = 0 Dangerous builds = 0 232 -2471.68196193597 eV 0.00568794397420786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01