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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -30.629811 0.0000000) to (15.313484 30.629811 2.8436425) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6963581 3.6963581 2.8436425 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.629811 0.0000000) to (15.313484 30.629811 2.8436425) create_atoms CPU = 0.000 seconds 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6963581 3.6963581 2.8436425 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.629811 0.0000000) to (15.313484 30.629811 2.8436425) 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 16 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -910.37864 0 -910.37864 37693 61 0 -930.46654 0 -930.46654 15691.881 Loop time of 0.258369 on 1 procs for 61 steps with 232 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -910.378642984183 -930.465662576161 -930.466543526119 Force two-norm initial, final = 54.474344 0.10953341 Force max component initial, final = 24.460566 0.039774485 Final line search alpha, max atom move = 1.0000000 0.039774485 Iterations, force evaluations = 61 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25356 | 0.25356 | 0.25356 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031345 | 0.0031345 | 0.0031345 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001677 | | | 0.65 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676.00 ave 3676 max 3676 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: 39536.0 ave 39536 max 39536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39536 Ave neighs/atom = 170.41379 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -930.46654 0 -930.46654 15691.881 2667.616 70 0 -930.60716 0 -930.60716 341.81518 2687.9961 Loop time of 0.0299668 on 1 procs for 9 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 = -930.466543526122 -930.607129919437 -930.607160955237 Force two-norm initial, final = 41.554332 0.35864193 Force max component initial, final = 35.931772 0.17069205 Final line search alpha, max atom move = 0.0021545378 0.00036776248 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028106 | 0.028106 | 0.028106 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037482 | 0.00037482 | 0.00037482 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001486 | | | 4.96 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659.00 ave 3659 max 3659 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: 39810.0 ave 39810 max 39810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39810 Ave neighs/atom = 171.59483 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -930.60716 0 -930.60716 341.81518 Loop time of 1.718e-06 on 1 procs for 0 steps with 232 atoms 116.4% 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 | | 1.718e-06 | | |100.00 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659.00 ave 3659 max 3659 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: 39538.0 ave 39538 max 39538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39538 Ave neighs/atom = 170.42241 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.565 | 4.565 | 4.565 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 -930.60716 -930.60716 15.313515 61.259622 2.8653615 341.81518 341.81518 -46.351271 1174.3147 -102.51784 2.2409301 207.37934 Loop time of 1.782e-06 on 1 procs for 0 steps with 232 atoms 168.4% 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 | | 1.782e-06 | | |100.00 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659.00 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19769.0 ave 19769 max 19769 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39538.0 ave 39538 max 39538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39538 Ave neighs/atom = 170.42241 Neighbor list builds = 0 Dangerous builds = 0 232 -930.607160955237 eV 2.2409300799948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00