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 = 2.8669658 2.8669658 2.8669658 Created orthogonal box = (0.0000000 -45.151889 0.0000000) to (27.648017 45.151889 7.0226033) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4593575 4.3692602 4.6817355 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -45.151889 0.0000000) to (27.648017 45.151889 7.0226033) create_atoms CPU = 0.001 seconds 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4593575 4.3692602 4.6817355 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -45.151889 0.0000000) to (27.648017 45.151889 7.0226033) create_atoms CPU = 0.001 seconds 746 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1485 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.523 | 5.523 | 5.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5524.1904 0 -5524.1904 93149.459 276 0 -5978.9445 0 -5978.9445 -69408.287 Loop time of 5.72186 on 1 procs for 276 steps with 1485 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5524.19035324251 -5978.93935618067 -5978.94446868811 Force two-norm initial, final = 613.74711 0.26620721 Force max component initial, final = 102.91541 0.097906902 Final line search alpha, max atom move = 1.0000000 0.097906902 Iterations, force evaluations = 276 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.632 | 5.632 | 5.632 | 0.0 | 98.43 Neigh | 0.027245 | 0.027245 | 0.027245 | 0.0 | 0.48 Comm | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03145 | | | 0.55 Nlocal: 1485.00 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074.00 ave 7074 max 7074 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: 235880.0 ave 235880 max 235880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235880 Ave neighs/atom = 158.84175 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -5978.9445 0 -5978.9445 -69408.287 17533.477 326 0 -6006.552 0 -6006.552 -11652.43 16404.683 Loop time of 0.634748 on 1 procs for 50 steps with 1485 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 = -5978.94446868811 -6006.54605594804 -6006.55197314174 Force two-norm initial, final = 1131.8015 6.6750385 Force max component initial, final = 879.10762 2.9152210 Final line search alpha, max atom move = 6.8045793e-05 0.00019836852 Iterations, force evaluations = 50 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60182 | 0.60182 | 0.60182 | 0.0 | 94.81 Neigh | 0.013702 | 0.013702 | 0.013702 | 0.0 | 2.16 Comm | 0.0031744 | 0.0031744 | 0.0031744 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01606 | | | 2.53 Nlocal: 1485.00 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361.00 ave 7361 max 7361 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: 244292.0 ave 244292 max 244292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244292 Ave neighs/atom = 164.50640 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6006.552 0 -6006.552 -11652.43 Loop time of 1.744e-06 on 1 procs for 0 steps with 1485 atoms 114.7% 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 | | 1.744e-06 | | |100.00 Nlocal: 1485.00 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361.00 ave 7361 max 7361 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: 244378.0 ave 244378 max 244378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244378 Ave neighs/atom = 164.56431 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.667 | 5.667 | 5.667 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 -6006.552 -6006.552 26.661038 90.303779 6.8137292 -11652.43 -11652.43 204.00829 -35437.548 276.249 2.2907886 7115.2048 Loop time of 1.733e-06 on 1 procs for 0 steps with 1485 atoms 173.1% 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 | | 1.733e-06 | | |100.00 Nlocal: 1485.00 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361.00 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122189.0 ave 122189 max 122189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244378.0 ave 244378 max 244378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244378 Ave neighs/atom = 164.56431 Neighbor list builds = 0 Dangerous builds = 0 1485 -6006.55197314174 eV 2.29078856742642 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06