LAMMPS (30 Jul 2021) 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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -34.837895 0.0000000) to (17.418948 34.837895 2.8636573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2954766 3.2954766 2.8636573 Created 148 atoms using lattice units in orthogonal box = (0.0000000 -34.837895 0.0000000) to (17.418948 34.837895 2.8636573) create_atoms CPU = 0.001 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2954766 3.2954766 2.8636573 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.837895 0.0000000) to (17.418948 34.837895 2.8636573) create_atoms CPU = 0.000 seconds 149 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 297 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_196726067688_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1215.0479 0 -1215.0479 54879.285 30 0 -1267.5241 0 -1267.5241 13799.642 Loop time of 0.766374 on 1 procs for 30 steps with 297 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 = -1215.04792798087 -1267.52323968094 -1267.52409302078 Force two-norm initial, final = 141.52599 0.099340157 Force max component initial, final = 90.927344 0.029703841 Final line search alpha, max atom move = 1.0000000 0.029703841 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76186 | 0.76186 | 0.76186 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022852 | 0.0022852 | 0.0022852 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002225 | | | 0.29 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2513.00 ave 2513 max 2513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17394.0 ave 17394 max 17394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17394 Ave neighs/atom = 58.565657 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1267.5241 0 -1267.5241 13799.642 3475.5606 45 0 -1267.9051 0 -1267.9051 -8.7015279 3502.7765 Loop time of 0.244292 on 1 procs for 15 steps with 297 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 = -1267.52409302078 -1267.90488611265 -1267.90511800889 Force two-norm initial, final = 62.862606 0.36854538 Force max component initial, final = 57.697226 0.11613469 Final line search alpha, max atom move = 0.0014519609 0.00016862303 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23775 | 0.23775 | 0.23775 | 0.0 | 97.32 Neigh | 0.0026114 | 0.0026114 | 0.0026114 | 0.0 | 1.07 Comm | 0.00076436 | 0.00076436 | 0.00076436 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003162 | | | 1.29 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2523.00 ave 2523 max 2523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17206.0 ave 17206 max 17206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17206 Ave neighs/atom = 57.932660 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1267.9051 0 -1267.9051 -8.7015279 Loop time of 3.135e-06 on 1 procs for 0 steps with 297 atoms 159.5% 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 | | 3.135e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2523.00 ave 2523 max 2523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17202.0 ave 17202 max 17202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17202 Ave neighs/atom = 57.919192 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.545 | 4.545 | 4.545 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 -1267.9051 -1267.9051 17.423888 70.675527 2.84445 -8.7015279 -8.7015279 -2.1603738 -53.882414 29.938204 2.3478265 157.58388 Loop time of 2.922e-06 on 1 procs for 0 steps with 297 atoms 136.9% 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 | | 2.922e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2523.00 ave 2523 max 2523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17202.0 ave 17202 max 17202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17202 Ave neighs/atom = 57.919192 Neighbor list builds = 0 Dangerous builds = 0 297 -1267.90511800889 eV 2.34782648700782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01