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 = 4.0499990 4.0499990 4.0499990 Created orthogonal box = (0.0000000 -61.153644 0.0000000) to (43.242156 61.153644 5.7275635) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8277089 6.9736611 5.7275635 Created 911 atoms using lattice units in orthogonal box = (0.0000000 -61.153644 0.0000000) to (43.242156 61.153644 5.7275635) create_atoms CPU = 0.002 seconds 911 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8277089 6.9736611 5.7275635 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -61.153644 0.0000000) to (43.242156 61.153644 5.7275635) create_atoms CPU = 0.002 seconds 915 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 = 11 31 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1823 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_093637366498_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 31 2 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5784.5707 0 -5784.5707 26083.118 92 0 -6111.9846 0 -6111.9846 2115.5737 Loop time of 20.3846 on 1 procs for 92 steps with 1823 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 = -5784.57067811531 -6111.97851870146 -6111.98456384144 Force two-norm initial, final = 355.02926 0.20501265 Force max component initial, final = 70.519788 0.030880671 Final line search alpha, max atom move = 1.0000000 0.030880671 Iterations, force evaluations = 92 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.308 | 20.308 | 20.308 | 0.0 | 99.62 Neigh | 0.044282 | 0.044282 | 0.044282 | 0.0 | 0.22 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01538 | | | 0.08 Nlocal: 1823.00 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8742.00 ave 8742 max 8742 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: 243632.0 ave 243632 max 243632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243632 Ave neighs/atom = 133.64344 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 31 2 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.568 | 5.568 | 5.568 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -6111.9846 0 -6111.9846 2115.5737 30292.115 96 0 -6112.1084 0 -6112.1084 -118.06774 30376.663 Loop time of 0.760226 on 1 procs for 4 steps with 1823 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6111.98456384145 -6112.10453495224 -6112.10837363109 Force two-norm initial, final = 80.723656 3.9288993 Force max component initial, final = 73.604952 2.5886647 Final line search alpha, max atom move = 0.00011402011 0.00029515983 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75779 | 0.75779 | 0.75779 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043062 | 0.00043062 | 0.00043062 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002002 | | | 0.26 Nlocal: 1823.00 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8742.00 ave 8742 max 8742 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: 243674.0 ave 243674 max 243674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243674 Ave neighs/atom = 133.66648 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 = 11 31 2 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6112.1084 0 -6112.1084 -118.06774 Loop time of 2.11e-06 on 1 procs for 0 steps with 1823 atoms 189.6% 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 | | 2.11e-06 | | |100.00 Nlocal: 1823.00 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8742.00 ave 8742 max 8742 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: 243522.0 ave 243522 max 243522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243522 Ave neighs/atom = 133.58310 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 = 11 31 2 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) = 5.706 | 5.706 | 5.706 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 -6112.1084 -6112.1084 43.23552 122.75886 5.7233001 -118.06774 -118.06774 -124.86028 -92.908925 -136.43403 2.6419228 875.11333 Loop time of 2.116e-06 on 1 procs for 0 steps with 1823 atoms 236.3% 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 | | 2.116e-06 | | |100.00 Nlocal: 1823.00 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8742.00 ave 8742 max 8742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121761.0 ave 121761 max 121761 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243522.0 ave 243522 max 243522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243522 Ave neighs/atom = 133.58310 Neighbor list builds = 0 Dangerous builds = 0 1823 -6112.10837363109 eV 2.64192282695952 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21