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 -32.255359 0) to (4.9380732 32.255359 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9380732 4.0319198 4.65566 Created 96 atoms using lattice units in orthogonal box = (0 -32.255359 0) to (4.9380732 32.255359 6.98349) create_atoms CPU = 0.002 seconds 96 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9380732 4.0319198 4.65566 Created 102 atoms using lattice units in orthogonal box = (0 -32.255359 0) to (4.9380732 32.255359 6.98349) create_atoms CPU = 0.001 seconds 102 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 = 2 20 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 192 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 = 2 20 3 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.75992 0 -821.75992 0.0080518672 1 0 -821.75992 0 -821.75992 0.0080518672 Loop time of 0.0373344 on 1 procs for 1 steps with 192 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 = -821.759917564145 -821.759917564145 -821.759917564146 Force two-norm initial, final = 8.2507964e-08 2.7078825e-08 Force max component initial, final = 2.3723142e-08 7.6463904e-09 Final line search alpha, max atom move = 1 7.6463904e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036877 | 0.036877 | 0.036877 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019064 | 0.00019064 | 0.00019064 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002664 | | | 0.71 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 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 = 2 20 3 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -821.75992 0 -821.75992 0.0080518672 2224.6511 2 0 -821.75992 0 -821.75992 -1.328203e-06 2224.6511 Loop time of 0.036728 on 1 procs for 1 steps with 192 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 = -821.759917564147 -821.759917564147 -821.759917564143 Force two-norm initial, final = 1.9365633e-05 1.2113404e-07 Force max component initial, final = 1.127712e-05 9.8163443e-08 Final line search alpha, max atom move = 1 9.8163443e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036068 | 0.036068 | 0.036068 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014765 | 0.00014765 | 0.00014765 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005123 | | | 1.39 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 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 = 2 20 3 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.75992 0 -821.75992 -1.3282051e-06 Loop time of 7.157e-06 on 1 procs for 0 steps with 192 atoms 293.4% 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 | | 7.157e-06 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 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: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 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 = 2 20 3 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) = 4.601 | 4.601 | 4.601 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 -821.75992 -821.75992 4.9380732 64.510718 6.98349 -1.3282051e-06 -1.3282051e-06 3.5360945e-05 -7.0696554e-05 3.1350993e-05 2.4690366 7.2208287e-17 Loop time of 7.517e-06 on 1 procs for 0 steps with 192 atoms 239.5% 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 | | 7.517e-06 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10752 ave 10752 max 10752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 192 -821.759917564143 eV 2.46903658135009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00