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 = 3.8903558 3.8903558 3.8903558 Created orthogonal box = (0 -43.4955 0) to (21.308356 43.4955 9.5293867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6822284 5.2194601 6.3529245 Created 600 atoms using lattice units in orthogonal box = (0 -43.4955 0) to (21.308356 43.4955 9.5293867) create_atoms CPU = 0.000 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6822284 5.2194601 6.3529245 Created 612 atoms using lattice units in orthogonal box = (0 -43.4955 0) to (21.308356 43.4955 9.5293867) create_atoms CPU = 0.000 seconds 612 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 6 22 3 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 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1200 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_993644691224_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: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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 6 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4525.5845 0 -4525.5845 34529.185 17 0 -4666.302 0 -4666.302 13230.804 Loop time of 0.12774 on 1 procs for 17 steps with 1200 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4525.58451009081 -4666.29953031855 -4666.3019892443 Force two-norm initial, final = 178.44328 0.1320455 Force max component initial, final = 25.753435 0.011922622 Final line search alpha, max atom move = 1 0.011922622 Iterations, force evaluations = 17 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12656 | 0.12656 | 0.12656 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064012 | 0.00064012 | 0.00064012 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000542 | | | 0.42 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685 ave 5685 max 5685 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: 168864 ave 168864 max 168864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168864 Ave neighs/atom = 140.72 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 6 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -4666.302 0 -4666.302 13230.804 17664.007 29 0 -4667.4338 0 -4667.4338 163.28348 17781.7 Loop time of 0.0551665 on 1 procs for 12 steps with 1200 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 = -4666.30198924433 -4667.43349020329 -4667.43383546028 Force two-norm initial, final = 281.67366 3.2975327 Force max component initial, final = 246.85835 2.2476419 Final line search alpha, max atom move = 0.00038528649 0.00086598605 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05366 | 0.05366 | 0.05366 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026756 | 0.00026756 | 0.00026756 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001239 | | | 2.25 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685 ave 5685 max 5685 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: 169152 ave 169152 max 169152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169152 Ave neighs/atom = 140.96 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 6 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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 -4667.4338 0 -4667.4338 163.28348 Loop time of 6.71e-07 on 1 procs for 0 steps with 1200 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5805 ave 5805 max 5805 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: 168864 ave 168864 max 168864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168864 Ave neighs/atom = 140.72 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 6 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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 -4667.4338 -4667.4338 21.256326 87.955938 9.5108629 163.28348 163.28348 121.70738 204.76467 163.3784 2.4728405 870.42432 Loop time of 4.81e-07 on 1 procs for 0 steps with 1200 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84432 ave 84432 max 84432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168864 ave 168864 max 168864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168864 Ave neighs/atom = 140.72 Neighbor list builds = 0 Dangerous builds = 0 1200 -4667.43383546028 eV 2.47284054353452 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00