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 = 2.8665000 2.8665000 2.8665000 Created orthogonal box = (0.0000000 -40.941809 0.0000000) to (28.950231 40.941809 4.0538431) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5412126 3.6125125 4.0538431 Created 407 atoms using lattice units in orthogonal box = (0.0000000 -40.941809 0.0000000) to (28.950231 40.941809 4.0538431) create_atoms CPU = 0.001 seconds 407 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5412126 3.6125125 4.0538431 Created 409 atoms using lattice units in orthogonal box = (0.0000000 -40.941809 0.0000000) to (28.950231 40.941809 4.0538431) create_atoms CPU = 0.001 seconds 409 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 11 29 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 815 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_142799717516_005#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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.536 | 4.536 | 4.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3316.791 0 -3316.791 16034.011 72 0 -3496.4462 0 -3496.4462 8348.5262 Loop time of 0.235214 on 1 procs for 72 steps with 815 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 = -3316.79095570714 -3496.44313239023 -3496.4461908996 Force two-norm initial, final = 155.68413 0.21010459 Force max component initial, final = 42.811497 0.038723667 Final line search alpha, max atom move = 1.0000000 0.038723667 Iterations, force evaluations = 72 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20848 | 0.20848 | 0.20848 | 0.0 | 88.63 Neigh | 0.017578 | 0.017578 | 0.017578 | 0.0 | 7.47 Comm | 0.0045076 | 0.0045076 | 0.0045076 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004653 | | | 1.98 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361.00 ave 4361 max 4361 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: 49172.0 ave 49172 max 49172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49172 Ave neighs/atom = 60.333742 Neighbor list builds = 4 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3496.4462 0 -3496.4462 8348.5262 9609.8362 81 0 -3496.7696 0 -3496.7696 -15.317071 9654.4319 Loop time of 0.0259665 on 1 procs for 9 steps with 815 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 = -3496.4461908996 -3496.76956251741 -3496.76959481975 Force two-norm initial, final = 101.78246 0.47266880 Force max component initial, final = 93.343672 0.11280614 Final line search alpha, max atom move = 0.0010619986 0.00011979997 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023218 | 0.023218 | 0.023218 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042104 | 0.00042104 | 0.00042104 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002327 | | | 8.96 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345.00 ave 4345 max 4345 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: 49108.0 ave 49108 max 49108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49108 Ave neighs/atom = 60.255215 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3496.7696 0 -3496.7696 -15.317071 Loop time of 2.112e-06 on 1 procs for 0 steps with 815 atoms 142.0% 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 | | 2.112e-06 | | |100.00 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333.00 ave 4333 max 4333 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: 49658.0 ave 49658 max 49658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49658 Ave neighs/atom = 60.930061 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.673 | 4.673 | 4.673 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 -3496.7696 -3496.7696 28.912357 82.538919 4.045614 -15.317071 -15.317071 -12.308215 -18.870271 -14.772728 2.2948021 451.66086 Loop time of 1.939e-06 on 1 procs for 0 steps with 815 atoms 206.3% 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 | | 1.939e-06 | | |100.00 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333.00 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24829.0 ave 24829 max 24829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49658.0 ave 49658 max 49658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49658 Ave neighs/atom = 60.930061 Neighbor list builds = 0 Dangerous builds = 0 815 -3496.76959481975 eV 2.29480205907233 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00