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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 -39.84 0) to (17.251226 39.84 6.0992295) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7504087 4.9800001 6.0992295 Created 384 atoms using lattice units in orthogonal box = (0 -39.84 0) to (17.251226 39.84 6.0992295) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7504087 4.9800001 6.0992295 Created 396 atoms using lattice units in orthogonal box = (0 -39.84 0) to (17.251226 39.84 6.0992295) create_atoms CPU = 0.000 seconds 396 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 25 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 772 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_020840179467_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2787.1937 0 -2787.1937 265902.36 57 0 -3417.5266 0 -3417.5266 38446.506 Loop time of 1.81524 on 1 procs for 57 steps with 772 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2787.1937084954 -3417.52358312501 -3417.52661768748 Force two-norm initial, final = 1131.8091 0.27463336 Force max component initial, final = 227.27163 0.057757084 Final line search alpha, max atom move = 1 0.057757084 Iterations, force evaluations = 57 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8123 | 1.8123 | 1.8123 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001382 | | | 0.08 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974 ave 3974 max 3974 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: 67992 ave 67992 max 67992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67992 Ave neighs/atom = 88.072539 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3417.5266 0 -3417.5266 38446.506 8383.865 72 0 -3419.3576 0 -3419.3576 207.7366 8485.4994 Loop time of 0.288758 on 1 procs for 15 steps with 772 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3417.52661768748 -3419.35746619205 -3419.35755906891 Force two-norm initial, final = 364.56706 2.0757632 Force max component initial, final = 288.52298 1.1277778 Final line search alpha, max atom move = 0.0012638065 0.0014252929 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28492 | 0.28492 | 0.28492 | 0.0 | 98.67 Neigh | 0.0025297 | 0.0025297 | 0.0025297 | 0.0 | 0.88 Comm | 0.00026175 | 0.00026175 | 0.00026175 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001049 | | | 0.36 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974 ave 3974 max 3974 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: 68008 ave 68008 max 68008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68008 Ave neighs/atom = 88.093264 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.758 | 4.758 | 4.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3419.3576 0 -3419.3576 207.7366 Loop time of 3.476e-06 on 1 procs for 0 steps with 772 atoms 86.3% 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 | | 3.476e-06 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974 ave 3974 max 3974 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: 68000 ave 68000 max 68000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68000 Ave neighs/atom = 88.082902 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.758 | 4.758 | 4.758 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 -3419.3576 -3419.3576 17.218907 80.799032 6.099099 207.7366 207.7366 202.51809 215.93016 204.76156 2.2193981 406.93978 Loop time of 3.81e-07 on 1 procs for 0 steps with 772 atoms 262.5% 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 | | 3.81e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974 ave 3974 max 3974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34000 ave 34000 max 34000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68000 ave 68000 max 68000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68000 Ave neighs/atom = 88.082902 Neighbor list builds = 0 Dangerous builds = 0 772 -3419.35755906891 eV 2.21939812489365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02