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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -42.748052 0.0000000) to (34.903639 42.748052 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3031883 4.0991283 4.7171386 Created 876 atoms using lattice units in orthogonal box = (0.0000000 -42.748052 0.0000000) to (34.903639 42.748052 7.0757080) create_atoms CPU = 0.001 seconds 876 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3031883 4.0991283 4.7171386 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.748052 0.0000000) to (34.903639 42.748052 7.0757080) 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 32 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 1754 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_608695023236_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.781 | 5.781 | 5.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7053.536 0 -7053.536 37377.467 64 0 -7285.3607 0 -7285.3607 8500.5207 Loop time of 13.1803 on 1 procs for 64 steps with 1754 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 = -7053.53600417233 -7285.35416289622 -7285.3606800991 Force two-norm initial, final = 257.68887 0.33524028 Force max component initial, final = 56.309873 0.059181632 Final line search alpha, max atom move = 1.0000000 0.059181632 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054273 | 0.0054273 | 0.0054273 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008878 | | | 0.07 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4693.00 ave 4693 max 4693 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: 101256.0 ave 101256 max 101256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101256 Ave neighs/atom = 57.728620 Neighbor list builds = 0 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.781 | 5.781 | 5.781 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -7285.3607 0 -7285.3607 8500.5207 21114.798 73 0 -7286.404 0 -7286.404 -71.960551 21212.892 Loop time of 1.19586 on 1 procs for 9 steps with 1754 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 = -7285.36068009911 -7286.4035501767 -7286.40402374359 Force two-norm initial, final = 278.05789 2.1072744 Force max component initial, final = 273.81829 1.3528565 Final line search alpha, max atom move = 0.00031553511 0.00042687373 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041548 | 0.00041548 | 0.00041548 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002722 | | | 0.23 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4691.00 ave 4691 max 4691 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: 100744.0 ave 100744 max 100744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100744 Ave neighs/atom = 57.436716 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.920 | 5.920 | 5.920 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7286.404 0 -7286.404 -71.960551 Loop time of 1.923e-06 on 1 procs for 0 steps with 1754 atoms 208.0% 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 | | 1.923e-06 | | |100.00 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4689.00 ave 4689 max 4689 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: 100696.0 ave 100696 max 100696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100696 Ave neighs/atom = 57.409350 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.920 | 5.920 | 5.920 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 -7286.404 -7286.404 34.834877 86.186737 7.0655367 -71.960551 -71.960551 -76.467305 -37.382095 -102.03225 2.2520156 1075.3755 Loop time of 1.785e-06 on 1 procs for 0 steps with 1754 atoms 224.1% 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 | | 1.785e-06 | | |100.00 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4689.00 ave 4689 max 4689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50348.0 ave 50348 max 50348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100696.0 ave 100696 max 100696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100696 Ave neighs/atom = 57.409350 Neighbor list builds = 0 Dangerous builds = 0 1754 -7286.40402374358 eV 2.25201560172139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15