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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -56.929276 0.0000000) to (34.861920 56.929276 8.8549365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6228903 5.5092848 5.9032910 Created 1486 atoms using lattice units in orthogonal box = (0.0000000 -56.929276 0.0000000) to (34.861920 56.929276 8.8549365) create_atoms CPU = 0.003 seconds 1486 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6228903 5.5092848 5.9032910 Created 1492 atoms using lattice units in orthogonal box = (0.0000000 -56.929276 0.0000000) to (34.861920 56.929276 8.8549365) create_atoms CPU = 0.002 seconds 1492 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 ghost atom cutoff = 7 binsize = 3.5, 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2978 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_028979335952_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: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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -10101.746 0 -10101.746 31203.134 56 0 -10501.513 0 -10501.513 4955.2338 Loop time of 15.6316 on 1 procs for 56 steps with 2978 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 = -10101.7461572291 -10501.5030389071 -10501.5127304307 Force two-norm initial, final = 464.43484 0.31106578 Force max component initial, final = 127.14925 0.053733318 Final line search alpha, max atom move = 0.76877909 0.041309051 Iterations, force evaluations = 56 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 99.48 Neigh | 0.053995 | 0.053995 | 0.053995 | 0.0 | 0.35 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01568 | | | 0.10 Nlocal: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9146.00 ave 9146 max 9146 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: 395388.0 ave 395388 max 395388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395388 Ave neighs/atom = 132.76964 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.468 | 6.468 | 6.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -10501.513 0 -10501.513 4955.2338 35148.145 59 0 -10501.737 0 -10501.737 1.0289202 35270.847 Loop time of 1.05729 on 1 procs for 3 steps with 2978 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 = -10501.5127304307 -10501.7272052741 -10501.737040053 Force two-norm initial, final = 193.62633 1.2399161 Force max component initial, final = 143.27958 0.93950941 Final line search alpha, max atom move = 5.2250910e-05 4.9090221e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048958 | 0.00048958 | 0.00048958 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003048 | | | 0.29 Nlocal: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9135.00 ave 9135 max 9135 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: 395446.0 ave 395446 max 395446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395446 Ave neighs/atom = 132.78912 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.606 | 6.606 | 6.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10501.737 0 -10501.737 1.0289202 Loop time of 2.181e-06 on 1 procs for 0 steps with 2978 atoms 183.4% 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 | | 2.181e-06 | | |100.00 Nlocal: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9120.00 ave 9120 max 9120 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: 395194.0 ave 395194 max 395194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395194 Ave neighs/atom = 132.70450 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.606 | 6.606 | 6.606 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 -10501.737 -10501.737 34.944605 113.96347 8.8566627 1.0289202 1.0289202 15.87514 -42.716493 29.928113 2.2722199 1036.2244 Loop time of 2.16e-06 on 1 procs for 0 steps with 2978 atoms 231.5% 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 | | 2.16e-06 | | |100.00 Nlocal: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9120.00 ave 9120 max 9120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197597.0 ave 197597 max 197597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395194.0 ave 395194 max 395194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395194 Ave neighs/atom = 132.70450 Neighbor list builds = 0 Dangerous builds = 0 2978 -10501.737040053 eV 2.27221988578513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17