LAMMPS (23 Jun 2022) 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 = 4.08 4.08 4.08 Created orthogonal box = (0 -43.562479 0) to (30.803324 43.562479 5.7699913) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0253196 6.8782862 5.7699913 Created 456 atoms using lattice units in orthogonal box = (0 -43.562479 0) to (30.803324 43.562479 5.7699913) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0253196 6.8782862 5.7699913 Created 458 atoms using lattice units in orthogonal box = (0 -43.562479 0) to (30.803324 43.562479 5.7699913) create_atoms CPU = 0.000 seconds 458 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 8 22 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 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 914 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_112077942578_002#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.978 | 4.978 | 4.978 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2457.2178 0 -2457.2178 44704.036 32 0 -2592.8159 0 -2592.8159 6447.238 Loop time of 1.01891 on 1 procs for 32 steps with 914 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 = -2457.21776325633 -2592.81379175852 -2592.81588606248 Force two-norm initial, final = 358.45369 0.81896876 Force max component initial, final = 110.03863 0.27168018 Final line search alpha, max atom move = 0.62572099 0.16999599 Iterations, force evaluations = 32 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001116 | | | 0.11 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5734 ave 5734 max 5734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127840 ave 127840 max 127840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127840 Ave neighs/atom = 139.86871 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.978 | 4.978 | 4.978 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -2592.8159 0 -2592.8159 6447.238 15485.147 38 0 -2593.0779 0 -2593.0779 -119.33895 15584.54 Loop time of 0.131215 on 1 procs for 6 steps with 914 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.81588606248 -2593.07676467103 -2593.07786146044 Force two-norm initial, final = 112.92996 3.1295488 Force max component initial, final = 88.707958 2.9832698 Final line search alpha, max atom move = 0.00017399829 0.00051908385 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13045 | 0.13045 | 0.13045 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006116 | | | 0.47 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126864 ave 126864 max 126864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126864 Ave neighs/atom = 138.80088 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2593.0779 0 -2593.0779 -119.33895 Loop time of 6.71e-07 on 1 procs for 0 steps with 914 atoms 149.0% 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 | | 6.71e-07 | | |100.00 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126556 ave 126556 max 126556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126556 Ave neighs/atom = 138.46389 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.179 | 5.179 | 5.179 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 -2593.0779 -2593.0779 30.852656 87.56836 5.7683844 -119.33895 -119.33895 -58.189109 6.7834213 -306.61115 2.6764256 837.24459 Loop time of 5.21e-07 on 1 procs for 0 steps with 914 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63278 ave 63278 max 63278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126556 ave 126556 max 126556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126556 Ave neighs/atom = 138.46389 Neighbor list builds = 0 Dangerous builds = 0 914 -2593.07786146044 eV 2.67642558448206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01