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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -43.807674 0.0000000) to (53.653224 43.807674 10.231268) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8285921 6.3720253 6.8208456 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -43.807674 0.0000000) to (53.653224 43.807674 10.231268) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8285921 6.3720253 6.8208456 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -43.807674 0.0000000) to (53.653224 43.807674 10.231268) create_atoms CPU = 0.002 seconds 1321 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 2623 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_072689718616_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18697.905 0 -18697.905 22848.862 308 0 -19311.971 0 -19311.971 -7190.6558 Loop time of 44.2584 on 1 procs for 308 steps with 2623 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 = -18697.9049289679 -19311.951484714 -19311.9705152618 Force two-norm initial, final = 425.90480 0.51652191 Force max component initial, final = 73.671096 0.090606163 Final line search alpha, max atom move = 1.0000000 0.090606163 Iterations, force evaluations = 308 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.014 | 44.014 | 44.014 | 0.0 | 99.45 Neigh | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.29 Comm | 0.042224 | 0.042224 | 0.042224 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07321 | | | 0.17 Nlocal: 2623.00 ave 2623 max 2623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5972.00 ave 5972 max 5972 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: 162682.0 ave 162682 max 162682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162682 Ave neighs/atom = 62.021350 Neighbor list builds = 9 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308 0 -19311.971 0 -19311.971 -7190.6558 48095.615 316 0 -19314.031 0 -19314.031 -2.1633003 47909.247 Loop time of 0.771192 on 1 procs for 8 steps with 2623 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 = -19311.9705152618 -19314.0303266444 -19314.0306780757 Force two-norm initial, final = 531.78214 1.6052168 Force max component initial, final = 392.14703 0.56121375 Final line search alpha, max atom move = 0.00026038544 0.00014613189 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76717 | 0.76717 | 0.76717 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047209 | 0.00047209 | 0.00047209 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003553 | | | 0.46 Nlocal: 2623.00 ave 2623 max 2623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977.00 ave 5977 max 5977 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: 162866.0 ave 162866 max 162866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162866 Ave neighs/atom = 62.091498 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.263 | 5.263 | 5.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19314.031 0 -19314.031 -2.1633003 Loop time of 2.413e-06 on 1 procs for 0 steps with 2623 atoms 165.8% 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 | | 2.413e-06 | | |100.00 Nlocal: 2623.00 ave 2623 max 2623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949.00 ave 5949 max 5949 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: 163540.0 ave 163540 max 163540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163540 Ave neighs/atom = 62.348456 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.263 | 5.263 | 5.263 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 -19314.031 -19314.031 53.398917 87.185841 10.290606 -2.1633003 -2.1633003 -18.6791 5.8016742 6.3875249 2.5339466 9672.5626 Loop time of 2.195e-06 on 1 procs for 0 steps with 2623 atoms 182.2% 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 | | 2.195e-06 | | |100.00 Nlocal: 2623.00 ave 2623 max 2623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949.00 ave 5949 max 5949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81770.0 ave 81770 max 81770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163540.0 ave 163540 max 163540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163540 Ave neighs/atom = 62.348456 Neighbor list builds = 0 Dangerous builds = 0 2623 -19314.0306780757 eV 2.53394663568941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45