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 = 3.5200008 3.5200008 3.5200008 Created orthogonal box = (0.0000000 -36.921600 0.0000000) to (45.215229 36.921600 8.6222058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7546655 5.3699025 5.7481372 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -36.921600 0.0000000) to (45.215229 36.921600 8.6222058) create_atoms CPU = 0.006 seconds 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7546655 5.3699025 5.7481372 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -36.921600 0.0000000) to (45.215229 36.921600 8.6222058) create_atoms CPU = 0.005 seconds 1325 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 19 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 2592 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.470 | 6.470 | 6.470 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11409.081 0 -11409.081 -5326.1008 30 0 -11463.337 0 -11463.337 -22222.122 Loop time of 2.54556 on 1 procs for 30 steps with 2592 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 = -11409.080595772 -11463.3267708951 -11463.3370194883 Force two-norm initial, final = 35.240253 0.45745699 Force max component initial, final = 4.2642731 0.087145871 Final line search alpha, max atom move = 1.0000000 0.087145871 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4553 | 2.4553 | 2.4553 | 0.0 | 96.46 Neigh | 0.064403 | 0.064403 | 0.064403 | 0.0 | 2.53 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01456 | | | 0.57 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019.00 ave 9019 max 9019 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: 454898.0 ave 454898 max 454898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454898 Ave neighs/atom = 175.50077 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.470 | 6.470 | 6.470 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -11463.337 0 -11463.337 -22222.122 28788.141 36 0 -11464.647 0 -11464.647 -7278.004 28555.46 Loop time of 0.420839 on 1 procs for 6 steps with 2592 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 = -11463.3370194885 -11464.6448346509 -11464.6465393024 Force two-norm initial, final = 448.35194 0.69029586 Force max component initial, final = 345.77009 0.10999908 Final line search alpha, max atom move = 9.3780265e-05 1.0315743e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41166 | 0.41166 | 0.41166 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017751 | 0.0017751 | 0.0017751 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0074 | | | 1.76 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013.00 ave 9013 max 9013 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: 454506.0 ave 454506 max 454506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454506 Ave neighs/atom = 175.34954 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.608 | 6.608 | 6.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11464.647 0 -11464.647 -7278.004 Loop time of 6.224e-06 on 1 procs for 0 steps with 2592 atoms 176.7% 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 | | 6.224e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9037.00 ave 9037 max 9037 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: 456386.0 ave 456386 max 456386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456386 Ave neighs/atom = 176.07485 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.608 | 6.608 | 6.608 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 -11464.647 -11464.647 45.073611 73.843199 8.5793878 -7278.004 -7278.004 -3.8255508 -21831.073 0.88657018 2.2913695 1316.951 Loop time of 7.127e-06 on 1 procs for 0 steps with 2592 atoms 280.6% 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 | | 7.127e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9037.00 ave 9037 max 9037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228193.0 ave 228193 max 228193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456386.0 ave 456386 max 456386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456386 Ave neighs/atom = 176.07485 Neighbor list builds = 0 Dangerous builds = 0 2592 -11464.6465393024 eV 2.29136953909012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04