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 = 3.5898365 3.5898365 3.5898365 Created orthogonal box = (0.0000000 -37.650523 0.0000000) to (46.112284 37.650523 8.7932676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8688362 5.4764397 5.8621784 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -37.650523 0.0000000) to (46.112284 37.650523 8.7932676) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8688362 5.4764397 5.8621784 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -37.650523 0.0000000) to (46.112284 37.650523 8.7932676) 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 20 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 2627 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.458 | 6.458 | 6.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7840.5714 0 -7840.5714 90630.812 79 0 -9194.0697 0 -9194.0697 2941.032 Loop time of 4.76349 on 1 procs for 79 steps with 2627 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 = -7840.57143724809 -9194.06130457738 -9194.0697279099 Force two-norm initial, final = 1306.5772 0.31487134 Force max component initial, final = 169.11104 0.075478700 Final line search alpha, max atom move = 1.0000000 0.075478700 Iterations, force evaluations = 79 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6314 | 4.6314 | 4.6314 | 0.0 | 97.23 Neigh | 0.10377 | 0.10377 | 0.10377 | 0.0 | 2.18 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01601 | | | 0.34 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 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: 426506.0 ave 426506 max 426506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426506 Ave neighs/atom = 162.35478 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.455 | 6.455 | 6.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -9194.0697 0 -9194.0697 2941.032 30532.892 84 0 -9194.317 0 -9194.317 -3.534274 30600.43 Loop time of 0.285277 on 1 procs for 5 steps with 2627 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 = -9194.0697279099 -9194.3168997683 -9194.31701192134 Force two-norm initial, final = 137.35108 0.58380188 Force max component initial, final = 129.03995 0.38330881 Final line search alpha, max atom move = 0.00029945059 0.00011478205 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28148 | 0.28148 | 0.28148 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056574 | 0.00056574 | 0.00056574 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003226 | | | 1.13 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 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: 429404.0 ave 429404 max 429404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429404 Ave neighs/atom = 163.45794 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.593 | 6.593 | 6.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9194.317 0 -9194.317 -3.534274 Loop time of 1.834e-06 on 1 procs for 0 steps with 2627 atoms 163.6% 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 | | 1.834e-06 | | |100.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8602.00 ave 8602 max 8602 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: 423848.0 ave 423848 max 423848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423848 Ave neighs/atom = 161.34298 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.593 | 6.593 | 6.593 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 -9194.317 -9194.317 46.123444 75.578199 8.7782765 -3.534274 -3.534274 -20.07413 0.41293529 9.0583725 2.3044676 1448.0982 Loop time of 2.247e-06 on 1 procs for 0 steps with 2627 atoms 178.0% 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 | | 2.247e-06 | | |100.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8602.00 ave 8602 max 8602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211924.0 ave 211924 max 211924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423848.0 ave 423848 max 423848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423848 Ave neighs/atom = 161.34298 Neighbor list builds = 0 Dangerous builds = 0 2627 -9194.31701192134 eV 2.30446758033053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05