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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -37.952398 0.0000000) to (46.482005 37.952398 7.6937562) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4571785 4.6790628 5.1291708 Created 872 atoms using lattice units in orthogonal box = (0.0000000 -37.952398 0.0000000) to (46.482005 37.952398 7.6937562) create_atoms CPU = 0.002 seconds 872 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4571785 4.6790628 5.1291708 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -37.952398 0.0000000) to (46.482005 37.952398 7.6937562) create_atoms CPU = 0.001 seconds 878 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 9 14 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1750 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.582 | 7.582 | 7.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9645.0049 0 -9645.0049 208773.79 123 0 -11719.056 0 -11719.056 15288.035 Loop time of 7.38414 on 1 procs for 123 steps with 1750 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9645.00488126504 -11719.0451317446 -11719.0561581433 Force two-norm initial, final = 1581.1450 0.60514774 Force max component initial, final = 329.98501 0.11411557 Final line search alpha, max atom move = 0.62432506 0.071245209 Iterations, force evaluations = 123 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1768 | 7.1768 | 7.1768 | 0.0 | 97.19 Neigh | 0.15155 | 0.15155 | 0.15155 | 0.0 | 2.05 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02359 | | | 0.32 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11910.0 ave 11910 max 11910 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: 717180.0 ave 717180 max 717180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717180 Ave neighs/atom = 409.81714 Neighbor list builds = 4 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.578 | 7.578 | 7.578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -11719.056 0 -11719.056 15288.035 27145.165 128 0 -11720.005 0 -11720.005 -153.17668 27290.257 Loop time of 0.261193 on 1 procs for 5 steps with 1750 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11719.0561581433 -11720.0041165667 -11720.0049708764 Force two-norm initial, final = 488.60990 4.7524279 Force max component initial, final = 380.82834 3.5334453 Final line search alpha, max atom move = 0.00016186597 0.00057194454 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25629 | 0.25629 | 0.25629 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083519 | 0.00083519 | 0.00083519 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004067 | | | 1.56 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11934.0 ave 11934 max 11934 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: 717596.0 ave 717596 max 717596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717596 Ave neighs/atom = 410.05486 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 9 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.716 | 7.716 | 7.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11720.005 0 -11720.005 -153.17668 Loop time of 2.24e-06 on 1 procs for 0 steps with 1750 atoms 133.9% 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 | | 2.24e-06 | | |100.00 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11894.0 ave 11894 max 11894 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: 714852.0 ave 714852 max 714852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714852 Ave neighs/atom = 408.48686 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 9 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.716 | 7.716 | 7.716 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 -11720.005 -11720.005 46.655236 76.045922 7.6918589 -153.17668 -153.17668 -130.58988 -207.8298 -121.11036 2.5042929 2594.7964 Loop time of 2.725e-06 on 1 procs for 0 steps with 1750 atoms 256.9% 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 | | 2.725e-06 | | |100.00 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11894.0 ave 11894 max 11894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357426.0 ave 357426 max 357426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714852.0 ave 714852 max 714852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714852 Ave neighs/atom = 408.48686 Neighbor list builds = 0 Dangerous builds = 0 1750 -11720.0049708764 eV 2.50429289285663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08