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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -43.560732 0.0000000) to (20.533066 43.560732 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0391370 5.9784406 4.9800000 Created 411 atoms using lattice units in orthogonal box = (0.0000000 -43.560732 0.0000000) to (20.533066 43.560732 4.9800000) create_atoms CPU = 0.001 seconds 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0391370 5.9784406 4.9800000 Created 411 atoms using lattice units in orthogonal box = (0.0000000 -43.560732 0.0000000) to (20.533066 43.560732 4.9800000) create_atoms CPU = 0.001 seconds 411 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 28 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 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 815 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_461927113651_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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3567.0781 0 -3567.0781 22922.125 58 0 -3613.4956 0 -3613.4956 7609.0319 Loop time of 2.7232 on 1 procs for 58 steps with 815 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 = -3567.07810818863 -3613.49236340004 -3613.49561260029 Force two-norm initial, final = 68.713981 0.18345272 Force max component initial, final = 14.788569 0.037338938 Final line search alpha, max atom move = 1.0000000 0.037338938 Iterations, force evaluations = 58 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7031 | 2.7031 | 2.7031 | 0.0 | 99.26 Neigh | 0.01123 | 0.01123 | 0.01123 | 0.0 | 0.41 Comm | 0.004843 | 0.004843 | 0.004843 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004055 | | | 0.15 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4797.00 ave 4797 max 4797 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: 70086.0 ave 70086 max 70086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70086 Ave neighs/atom = 85.995092 Neighbor list builds = 2 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -3613.4956 0 -3613.4956 7609.0319 8908.5763 60 0 -3613.5265 0 -3613.5265 3437.5562 8928.4381 Loop time of 0.112258 on 1 procs for 2 steps with 815 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 = -3613.49561260028 -3613.52576753878 -3613.52653943435 Force two-norm initial, final = 39.431374 1.1190750 Force max component initial, final = 29.520277 1.0078164 Final line search alpha, max atom move = 0.00018396778 0.00018540575 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11146 | 0.11146 | 0.11146 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016272 | 0.00016272 | 0.00016272 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006299 | | | 0.56 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776.00 ave 4776 max 4776 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: 70054.0 ave 70054 max 70054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70054 Ave neighs/atom = 85.955828 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.701 | 4.701 | 4.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3613.5265 0 -3613.5265 3437.5562 Loop time of 1.749e-06 on 1 procs for 0 steps with 815 atoms 114.4% 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 | | 1.749e-06 | | |100.00 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776.00 ave 4776 max 4776 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: 70050.0 ave 70050 max 70050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70050 Ave neighs/atom = 85.950920 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.701 | 4.701 | 4.701 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 -3613.5265 -3613.5265 20.553506 87.121464 4.9861395 3437.5562 3437.5562 -181.0291 10413.206 80.491733 2.3183528 459.87433 Loop time of 1.724e-06 on 1 procs for 0 steps with 815 atoms 174.0% 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 | | 1.724e-06 | | |100.00 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776.00 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35025.0 ave 35025 max 35025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70050.0 ave 70050 max 70050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70050 Ave neighs/atom = 85.950920 Neighbor list builds = 0 Dangerous builds = 0 815 -3613.52653943435 eV 2.3183527756841 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03