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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -37.966880 0.0000000) to (46.499742 37.966880 8.8671528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9181489 5.5224553 5.9114352 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -37.966880 0.0000000) to (46.499742 37.966880 8.8671528) create_atoms CPU = 0.003 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9181489 5.5224553 5.9114352 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -37.966880 0.0000000) to (46.499742 37.966880 8.8671528) create_atoms CPU = 0.002 seconds 1323 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 ghost atom cutoff = 6 binsize = 3, bins = 16 26 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 2639 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_227887284491_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 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.513 | 5.513 | 5.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4491.9789 0 -4491.9789 374056.8 106 0 -9296.873 0 -9296.873 6976.8798 Loop time of 17.3549 on 1 procs for 106 steps with 2639 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4491.97893010481 -9296.86420111754 -9296.87296873387 Force two-norm initial, final = 5312.5760 0.30140553 Force max component initial, final = 757.24121 0.095650357 Final line search alpha, max atom move = 1.0000000 0.095650357 Iterations, force evaluations = 106 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.259 | 17.259 | 17.259 | 0.0 | 99.45 Neigh | 0.04908 | 0.04908 | 0.04908 | 0.0 | 0.28 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02862 | | | 0.16 Nlocal: 2639.00 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332.00 ave 6332 max 6332 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: 203652.0 ave 203652 max 203652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203652 Ave neighs/atom = 77.170140 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 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -9296.873 0 -9296.873 6976.8798 31309.032 112 0 -9297.5139 0 -9297.5139 -124.63348 31463.814 Loop time of 0.72457 on 1 procs for 6 steps with 2639 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 = -9296.87296873386 -9297.51233205545 -9297.51391833413 Force two-norm initial, final = 267.02991 6.8136808 Force max component initial, final = 218.43064 5.4495490 Final line search alpha, max atom move = 7.6905056e-05 0.00041909787 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7204 | 0.7204 | 0.7204 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051026 | 0.00051026 | 0.00051026 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003661 | | | 0.51 Nlocal: 2639.00 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6620.00 ave 6620 max 6620 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: 203886.0 ave 203886 max 203886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203886 Ave neighs/atom = 77.258810 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 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.653 | 5.653 | 5.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9297.5139 0 -9297.5139 -124.63348 Loop time of 2.135e-06 on 1 procs for 0 steps with 2639 atoms 187.4% 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 | | 2.135e-06 | | |100.00 Nlocal: 2639.00 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6623.00 ave 6623 max 6623 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: 203666.0 ave 203666 max 203666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203666 Ave neighs/atom = 77.175445 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 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.653 | 5.653 | 5.653 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 -9297.5139 -9297.5139 46.585175 76.31345 8.850393 -124.63348 -124.63348 -187.08959 90.162441 -276.97331 2.2909994 1517.1395 Loop time of 2.345e-06 on 1 procs for 0 steps with 2639 atoms 255.9% 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 | | 2.345e-06 | | |100.00 Nlocal: 2639.00 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6623.00 ave 6623 max 6623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101833.0 ave 101833 max 101833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203666.0 ave 203666 max 203666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203666 Ave neighs/atom = 77.175445 Neighbor list builds = 0 Dangerous builds = 0 2639 -9297.51391833413 eV 2.29099941441885 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18