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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -41.126345 0.0000000) to (20.147712 41.126345 9.0103308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3727232 4.9351614 6.0068872 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -41.126345 0.0000000) to (20.147712 41.126345 9.0103308) create_atoms CPU = 0.002 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3727232 4.9351614 6.0068872 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -41.126345 0.0000000) to (20.147712 41.126345 9.0103308) create_atoms CPU = 0.002 seconds 612 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 7 27 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1212 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 7 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4379.0798 0 -4379.0798 70917.392 77 0 -5093.6814 0 -5093.6814 12454.203 Loop time of 1.09698 on 1 procs for 77 steps with 1212 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 = -4379.07977863116 -5093.67652479639 -5093.68143712023 Force two-norm initial, final = 449.71736 0.22846583 Force max component initial, final = 52.165371 0.016007354 Final line search alpha, max atom move = 1.0000000 0.016007354 Iterations, force evaluations = 77 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 95.47 Neigh | 0.015376 | 0.015376 | 0.015376 | 0.0 | 1.40 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01981 | | | 1.81 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4178.00 ave 4178 max 4178 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: 94200.0 ave 94200 max 94200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94200 Ave neighs/atom = 77.722772 Neighbor list builds = 1 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 7 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -5093.6814 0 -5093.6814 12454.203 14931.952 86 0 -5094.4698 0 -5094.4698 -197.39903 15101.02 Loop time of 0.0886264 on 1 procs for 9 steps with 1212 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5093.68143712023 -5094.46896561722 -5094.46981239049 Force two-norm initial, final = 206.11746 3.5049048 Force max component initial, final = 149.78209 2.7586135 Final line search alpha, max atom move = 0.00026709383 0.00073680865 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082543 | 0.082543 | 0.082543 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005004 | | | 5.65 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162.00 ave 4162 max 4162 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: 94536.0 ave 94536 max 94536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94536 Ave neighs/atom = 78.000000 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 7 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.710 | 4.710 | 4.710 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5094.4698 0 -5094.4698 -197.39903 Loop time of 6.946e-06 on 1 procs for 0 steps with 1212 atoms 172.8% 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 | | 6.946e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100.00 ave 4100 max 4100 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: 94512.0 ave 94512 max 94512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94512 Ave neighs/atom = 77.980198 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 7 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.710 | 4.710 | 4.710 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 -5094.4698 -5094.4698 20.314895 82.219968 9.0409567 -197.39903 -197.39903 -96.01791 -292.56483 -203.61436 2.3350507 658.94136 Loop time of 7.107e-06 on 1 procs for 0 steps with 1212 atoms 281.4% 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 | | 7.107e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100.00 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47256.0 ave 47256 max 47256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94512.0 ave 94512 max 94512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94512 Ave neighs/atom = 77.980198 Neighbor list builds = 0 Dangerous builds = 0 1212 -5094.46969119049 eV 2.33505066086639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01