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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -34.601563 0.0000000) to (42.378087 34.601563 7.0144709) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0636522 4.2659462 4.6763139 Created 871 atoms using lattice units in orthogonal box = (0.0000000 -34.601563 0.0000000) to (42.378087 34.601563 7.0144709) create_atoms CPU = 0.002 seconds 871 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0636522 4.2659462 4.6763139 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -34.601563 0.0000000) to (42.378087 34.601563 7.0144709) create_atoms CPU = 0.001 seconds 877 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 21 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1741 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_260546967793_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6602.3468 0 -6602.3468 77261.027 95 0 -7427.6311 0 -7427.6311 -1405.624 Loop time of 55.8077 on 1 procs for 95 steps with 1741 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 = -6602.34676825345 -7427.6252632643 -7427.63110454271 Force two-norm initial, final = 943.65452 0.25387163 Force max component initial, final = 183.23501 0.040081724 Final line search alpha, max atom move = 0.48624781 0.019489651 Iterations, force evaluations = 95 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.673 | 55.673 | 55.673 | 0.0 | 99.76 Neigh | 0.083767 | 0.083767 | 0.083767 | 0.0 | 0.15 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0298 | | | 0.05 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031.00 ave 6031 max 6031 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: 194362.0 ave 194362 max 194362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194362 Ave neighs/atom = 111.63814 Neighbor list builds = 3 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7427.6311 0 -7427.6311 -1405.624 20571.312 98 0 -7427.6834 0 -7427.6834 12.602483 20554.174 Loop time of 2.02409 on 1 procs for 3 steps with 1741 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7427.63110454273 -7427.68266545997 -7427.68335402427 Force two-norm initial, final = 56.270850 1.5040020 Force max component initial, final = 55.401377 1.0010527 Final line search alpha, max atom move = 0.00012560323 0.00012573545 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0199 | 2.0199 | 2.0199 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060091 | 0.00060091 | 0.00060091 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003625 | | | 0.18 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026.00 ave 6026 max 6026 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: 194338.0 ave 194338 max 194338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194338 Ave neighs/atom = 111.62435 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.266 | 5.266 | 5.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7427.6834 0 -7427.6834 12.602483 Loop time of 3.473e-06 on 1 procs for 0 steps with 1741 atoms 144.0% 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 | | 3.473e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026.00 ave 6026 max 6026 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: 194332.0 ave 194332 max 194332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194332 Ave neighs/atom = 111.62091 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.266 | 5.266 | 5.266 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 -7427.6834 -7427.6834 42.383646 69.260342 7.001919 12.602483 12.602483 -78.04125 73.846009 42.002691 2.2562274 1780.7235 Loop time of 3.475e-06 on 1 procs for 0 steps with 1741 atoms 201.4% 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 | | 3.475e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026.00 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97166.0 ave 97166 max 97166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194332.0 ave 194332 max 194332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194332 Ave neighs/atom = 111.62091 Neighbor list builds = 0 Dangerous builds = 0 1741 -7427.68335402427 eV 2.25622739883655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:59