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 = 3.9218015 3.9218015 3.9218015 Created orthogonal box = (0 -61.760591 0) to (37.820484 61.760591 9.6064125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.100078 5.9768314 6.404275 Created 1484 atoms using lattice units in orthogonal box = (0 -61.760591 0) to (37.820484 61.760591 9.6064125) create_atoms CPU = 0.001 seconds 1484 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.100078 5.9768314 6.404275 Created 1490 atoms using lattice units in orthogonal box = (0 -61.760591 0) to (37.820484 61.760591 9.6064125) create_atoms CPU = 0.001 seconds 1490 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 33 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2974 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_115316750986_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: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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.468 | 6.468 | 6.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15363.11 0 -15363.11 149668.6 70 0 -17364.114 0 -17364.114 10955.882 Loop time of 1.88676 on 1 procs for 70 steps with 2974 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15363.1100435341 -17364.0987596586 -17364.1136129393 Force two-norm initial, final = 2289.1578 0.39698216 Force max component initial, final = 547.16948 0.074372365 Final line search alpha, max atom move = 1 0.074372365 Iterations, force evaluations = 70 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8403 | 1.8403 | 1.8403 | 0.0 | 97.54 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 1.98 Comm | 0.0040735 | 0.0040735 | 0.0040735 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005063 | | | 0.27 Nlocal: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9143 ave 9143 max 9143 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: 394846 ave 394846 max 394846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394846 Ave neighs/atom = 132.76597 Neighbor list builds = 3 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.469 | 6.469 | 6.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -17364.114 0 -17364.114 10955.882 44877.613 74 0 -17364.778 0 -17364.778 210.80393 45050.744 Loop time of 0.111048 on 1 procs for 4 steps with 2974 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 = -17364.1136129393 -17364.7766949408 -17364.7776767109 Force two-norm initial, final = 535.38233 10.632737 Force max component initial, final = 358.53277 8.1673009 Final line search alpha, max atom move = 0.00016607852 0.0013564132 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10974 | 0.10974 | 0.10974 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022308 | 0.00022308 | 0.00022308 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001087 | | | 0.98 Nlocal: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9229 ave 9229 max 9229 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: 394960 ave 394960 max 394960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394960 Ave neighs/atom = 132.8043 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.72 | 6.72 | 6.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17364.778 0 -17364.778 210.80393 Loop time of 4.71e-07 on 1 procs for 0 steps with 2974 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9209 ave 9209 max 9209 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: 394794 ave 394794 max 394794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394794 Ave neighs/atom = 132.74849 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.72 | 6.72 | 6.72 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 -17364.778 -17364.778 37.845636 123.87201 9.6097694 210.80393 210.80393 159.65714 291.28539 181.46927 2.5948746 1328.0852 Loop time of 4.61e-07 on 1 procs for 0 steps with 2974 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9209 ave 9209 max 9209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197397 ave 197397 max 197397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394794 ave 394794 max 394794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394794 Ave neighs/atom = 132.74849 Neighbor list builds = 0 Dangerous builds = 0 2974 -17364.7776767109 eV 2.59487464622441 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02