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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0.0000000 -49.639752 0.0000000) to (20.265344 49.639752 7.0201210) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8636825 4.3021118 4.6800807 Created 599 atoms using lattice units in orthogonal box = (0.0000000 -49.639752 0.0000000) to (20.265344 49.639752 7.0201210) create_atoms CPU = 0.001 seconds 599 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8636825 4.3021118 4.6800807 Created 601 atoms using lattice units in orthogonal box = (0.0000000 -49.639752 0.0000000) to (20.265344 49.639752 7.0201210) create_atoms CPU = 0.001 seconds 601 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 27 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1192 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4443.8417 0 -4443.8417 109664.79 103 0 -5090.3253 0 -5090.3253 -5961.1688 Loop time of 1.64468 on 1 procs for 103 steps with 1192 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 = -4443.84168089096 -5090.3204000104 -5090.32532181317 Force two-norm initial, final = 1506.4974 0.26667732 Force max component initial, final = 510.86335 0.081965583 Final line search alpha, max atom move = 1.0000000 0.081965583 Iterations, force evaluations = 103 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6101 | 1.6101 | 1.6101 | 0.0 | 97.89 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.73 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01157 | | | 0.70 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6441.00 ave 6441 max 6441 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: 196712.0 ave 196712 max 196712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196712 Ave neighs/atom = 165.02685 Neighbor list builds = 1 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -5090.3253 0 -5090.3253 -5961.1688 14124.015 107 0 -5090.4546 0 -5090.4546 -21.033335 14072.833 Loop time of 0.060017 on 1 procs for 4 steps with 1192 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 = -5090.32532181315 -5090.45439882928 -5090.4545539803 Force two-norm initial, final = 96.978429 0.82506536 Force max component initial, final = 79.678212 0.67907627 Final line search alpha, max atom move = 0.00032052902 0.00021766365 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05813 | 0.05813 | 0.05813 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035237 | 0.00035237 | 0.00035237 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001534 | | | 2.56 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361.00 ave 6361 max 6361 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: 196600.0 ave 196600 max 196600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196600 Ave neighs/atom = 164.93289 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.619 | 5.619 | 5.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5090.4546 0 -5090.4546 -21.033335 Loop time of 1.679e-06 on 1 procs for 0 steps with 1192 atoms 119.1% 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 | | 1.679e-06 | | |100.00 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361.00 ave 6361 max 6361 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: 196898.0 ave 196898 max 196898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196898 Ave neighs/atom = 165.18289 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.619 | 5.619 | 5.619 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 -5090.4546 -5090.4546 20.25902 98.99856 7.0167213 -21.033335 -21.033335 -77.287957 -20.809392 34.997343 2.258219 707.66237 Loop time of 2.494e-06 on 1 procs for 0 steps with 1192 atoms 200.5% 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 | | 2.494e-06 | | |100.00 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361.00 ave 6361 max 6361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98449.0 ave 98449 max 98449 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196898.0 ave 196898 max 196898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196898 Ave neighs/atom = 165.18289 Neighbor list builds = 0 Dangerous builds = 0 1192 -5090.4545539803 eV 2.25821904168533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02