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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0 -30.838257 0) to (10.279419 30.838257 2.8509979) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9536227 3.9536227 2.8509979 Created 78 atoms using lattice units in orthogonal box = (0 -30.838257 0) to (10.279419 30.838257 2.8509979) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9536227 3.9536227 2.8509979 Created 79 atoms using lattice units in orthogonal box = (0 -30.838257 0) to (10.279419 30.838257 2.8509979) create_atoms CPU = 0.001 seconds 79 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 = 4 19 1 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 0 atoms, new total = 157 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_075279800195_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 = 4 19 1 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) = 4.392 | 4.392 | 4.392 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -364.31436 0 -364.31436 393954.44 60 0 -667.0448 0 -667.0448 23428.272 Loop time of 1.34258 on 1 procs for 60 steps with 157 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 = -364.314364121691 -667.04417817701 -667.044804643258 Force two-norm initial, final = 615.54967 0.10661005 Force max component initial, final = 273.2312 0.037747859 Final line search alpha, max atom move = 1 0.037747859 Iterations, force evaluations = 60 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 98.80 Neigh | 0.0051456 | 0.0051456 | 0.0051456 | 0.0 | 0.38 Comm | 0.0066441 | 0.0066441 | 0.0066441 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004337 | | | 0.32 Nlocal: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2219 ave 2219 max 2219 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: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17008 Ave neighs/atom = 108.33121 Neighbor list builds = 2 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 = 4 19 1 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.392 | 4.392 | 4.392 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -667.0448 0 -667.0448 23428.272 1807.529 84 0 -667.50318 0 -667.50318 203.07766 1829.9204 Loop time of 0.328638 on 1 procs for 24 steps with 157 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -667.044804643258 -667.503031766932 -667.503175042232 Force two-norm initial, final = 56.174598 0.48799773 Force max component initial, final = 53.007414 0.3180478 Final line search alpha, max atom move = 0.0017712109 0.00056332974 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 97.41 Neigh | 0.0023812 | 0.0023812 | 0.0023812 | 0.0 | 0.72 Comm | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004624 | | | 1.41 Nlocal: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 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: 16888 ave 16888 max 16888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16888 Ave neighs/atom = 107.56688 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 = 4 20 1 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -667.50318 0 -667.50318 203.07766 Loop time of 6.535e-06 on 1 procs for 0 steps with 157 atoms 229.5% 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 | | 6.535e-06 | | |100.00 Nlocal: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2295 ave 2295 max 2295 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: 16874 ave 16874 max 16874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16874 Ave neighs/atom = 107.47771 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 = 4 20 1 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) = 4.561 | 4.561 | 4.561 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 -667.50318 -667.50318 10.319425 62.870462 2.8205258 203.07766 203.07766 279.54869 235.482 94.2023 2.3162766 107.34297 Loop time of 6.565e-06 on 1 procs for 0 steps with 157 atoms 228.5% 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 | | 6.565e-06 | | |100.00 Nlocal: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2295 ave 2295 max 2295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8437 ave 8437 max 8437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16874 ave 16874 max 16874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16874 Ave neighs/atom = 107.47771 Neighbor list builds = 0 Dangerous builds = 0 157 -667.503175042232 eV 2.31627656942912 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02