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 = 3.5273294 3.5273294 3.5273294 Created orthogonal box = (0.0000000 -46.795313 0.0000000) to (16.544641 46.795313 4.9883971) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0162332 5.3176492 4.9883971 Created 347 atoms using lattice units in orthogonal box = (0.0000000 -46.795313 0.0000000) to (16.544641 46.795313 4.9883971) create_atoms CPU = 0.001 seconds 347 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0162332 5.3176492 4.9883971 Created 355 atoms using lattice units in orthogonal box = (0.0000000 -46.795313 0.0000000) to (16.544641 46.795313 4.9883971) create_atoms CPU = 0.001 seconds 355 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 4 19 1 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 10.13295 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 700 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_758825945924_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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 4 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 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) = 5.435 | 5.435 | 5.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2885.8157 0 -2885.8157 13603.717 157 0 -2924.7606 0 -2924.7606 -5963.4553 Loop time of 3.90645 on 1 procs for 157 steps with 700 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2885.81571257023 -2924.75769030465 -2924.76058023827 Force two-norm initial, final = 48.015834 0.24754940 Force max component initial, final = 8.3703051 0.048154529 Final line search alpha, max atom move = 0.75675730 0.036441291 Iterations, force evaluations = 157 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8131 | 3.8131 | 3.8131 | 0.0 | 97.61 Neigh | 0.046527 | 0.046527 | 0.046527 | 0.0 | 1.19 Comm | 0.029848 | 0.029848 | 0.029848 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01696 | | | 0.43 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8810.00 ave 8810 max 8810 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: 266638.0 ave 266638 max 266638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266638 Ave neighs/atom = 380.91143 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 4 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.431 | 5.431 | 5.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -2924.7606 0 -2924.7606 -5963.4553 7724.1504 160 0 -2924.8378 0 -2924.8378 -15.54749 7699.1317 Loop time of 0.0610926 on 1 procs for 3 steps with 700 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 = -2924.7605802383 -2924.83532530345 -2924.83780047514 Force two-norm initial, final = 58.361569 0.30838730 Force max component initial, final = 48.274940 0.11526461 Final line search alpha, max atom move = 0.00014910863 1.7186947e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059315 | 0.059315 | 0.059315 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034775 | 0.00034775 | 0.00034775 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00143 | | | 2.34 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8782.00 ave 8782 max 8782 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: 266866.0 ave 266866 max 266866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266866 Ave neighs/atom = 381.23714 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 4 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 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) = 5.569 | 5.569 | 5.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2924.8378 0 -2924.8378 -15.54749 Loop time of 1.83e-06 on 1 procs for 0 steps with 700 atoms 163.9% 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 | | 1.83e-06 | | |100.00 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8774.00 ave 8774 max 8774 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: 267050.0 ave 267050 max 267050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267050 Ave neighs/atom = 381.50000 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 = 10.13295 ghost atom cutoff = 10.13295 binsize = 5.066475, bins = 4 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.13295 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) = 5.569 | 5.569 | 5.569 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 -2924.8378 -2924.8378 16.551638 93.468486 4.9766325 -15.54749 -15.54749 -20.177826 -2.5348412 -23.929804 2.331631 309.13119 Loop time of 2.898e-06 on 1 procs for 0 steps with 700 atoms 241.5% 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 | | 2.898e-06 | | |100.00 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8774.00 ave 8774 max 8774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133525.0 ave 133525 max 133525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267050.0 ave 267050 max 267050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267050 Ave neighs/atom = 381.50000 Neighbor list builds = 0 Dangerous builds = 0 700 -2924.83780047514 eV 2.33163104278402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04