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 -35.602397 0.0000000) to (5.4500000 35.602397 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4500000 4.4499063 5.1383093 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -35.602397 0.0000000) to (5.4500000 35.602397 7.7074639) create_atoms CPU = 0.002 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4500000 4.4499063 5.1383093 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -35.602397 0.0000000) to (5.4500000 35.602397 7.7074639) create_atoms CPU = 0.001 seconds 102 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 = 2 25 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 192 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 = 2 25 3 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1307.5193 0 -1307.5193 -233.07051 1 0 -1307.5198 0 -1307.5198 -234.03567 Loop time of 0.0549173 on 1 procs for 1 steps with 192 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1307.51927592232 -1307.51927592232 -1307.51976961946 Force two-norm initial, final = 0.11121235 0.033185269 Force max component initial, final = 0.031357720 0.0083643246 Final line search alpha, max atom move = 1.0000000 0.0083643246 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05444 | 0.05444 | 0.05444 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017525 | 0.00017525 | 0.00017525 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003022 | | | 0.55 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 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 = 2 25 3 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1307.5198 0 -1307.5198 -234.03567 2991.0057 2 0 -1307.5198 0 -1307.5198 -90.901222 2990.8443 Loop time of 0.0528875 on 1 procs for 1 steps with 192 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 = -1307.51976961946 -1307.51976961946 -1307.51977797758 Force two-norm initial, final = 0.43458061 0.036393696 Force max component initial, final = 0.31745640 0.011423396 Final line search alpha, max atom move = 0.0031500389 3.5984140e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052114 | 0.052114 | 0.052114 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015082 | 0.00015082 | 0.00015082 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006229 | | | 1.18 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 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 = 2 25 3 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1307.5198 0 -1307.5198 -90.901222 Loop time of 8.781e-06 on 1 procs for 0 steps with 192 atoms 159.4% 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 | | 8.781e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 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 = 2 25 3 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) = 4.544 | 4.544 | 4.544 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 -1307.5198 -1307.5198 5.4498475 71.204795 7.7072636 -90.901222 -90.901222 -5.1849585 -273.63799 6.1192822 2.7249237 5.0622714e-05 Loop time of 1.1306e-05 on 1 procs for 0 steps with 192 atoms 212.3% 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 | | 1.131e-05 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5568.00 ave 5568 max 5568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 192 -1307.51977797758 eV 2.72492374934393 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00