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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -30.443836 0.0000000) to (30.440972 30.443836 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0408370 4.0408370 2.8636458 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.443836 0.0000000) to (30.440972 30.443836 2.8636458) create_atoms CPU = 0.002 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0408370 4.0408370 2.8636458 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.443836 0.0000000) to (30.440972 30.443836 2.8636458) create_atoms CPU = 0.001 seconds 227 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 20 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 449 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_343168101490_001#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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1863.8745 0 -1863.8745 33258.646 93 0 -1919.0435 0 -1919.0435 -6385.7568 Loop time of 16.6693 on 1 procs for 93 steps with 449 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 = -1863.87448309595 -1919.04175627745 -1919.04349027771 Force two-norm initial, final = 86.351966 0.13253008 Force max component initial, final = 35.639961 0.025348157 Final line search alpha, max atom move = 1.0000000 0.025348157 Iterations, force evaluations = 93 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.62 | 16.62 | 16.62 | 0.0 | 99.70 Neigh | 0.019106 | 0.019106 | 0.019106 | 0.0 | 0.11 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01342 | | | 0.08 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785.00 ave 3785 max 3785 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: 43580.0 ave 43580 max 43580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43580 Ave neighs/atom = 97.060134 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -1919.0435 0 -1919.0435 -6385.7568 5307.7099 100 0 -1919.1575 0 -1919.1575 959.50336 5284.6019 Loop time of 0.986813 on 1 procs for 7 steps with 449 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 = -1919.04349027771 -1919.15746030068 -1919.15747921696 Force two-norm initial, final = 40.952408 0.30338267 Force max component initial, final = 39.870804 0.25525301 Final line search alpha, max atom move = 0.0017602412 0.00044930687 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98171 | 0.98171 | 0.98171 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099915 | 0.00099915 | 0.00099915 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004099 | | | 0.42 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801.00 ave 3801 max 3801 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: 43456.0 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 96.783964 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1919.1575 0 -1919.1575 959.50336 Loop time of 6.364e-06 on 1 procs for 0 steps with 449 atoms 188.6% 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 | | 6.364e-06 | | |100.00 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805.00 ave 3805 max 3805 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: 44430.0 ave 44430 max 44430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44430 Ave neighs/atom = 98.953229 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.598 | 4.598 | 4.598 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 -1919.1575 -1919.1575 30.493119 60.887672 2.8463025 959.50336 959.50336 77.519738 2812.4313 -11.440937 2.3357796 146.46619 Loop time of 7.137e-06 on 1 procs for 0 steps with 449 atoms 294.2% 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 | | 7.137e-06 | | |100.00 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805.00 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22215.0 ave 22215 max 22215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44430.0 ave 44430 max 44430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44430 Ave neighs/atom = 98.953229 Neighbor list builds = 0 Dangerous builds = 0 449 -1919.15747921696 eV 2.33577957719833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18