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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 -46.688706 0.0000000) to (16.506950 46.688706 4.9770328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0025274 5.3055348 4.9770328 Created 346 atoms using lattice units in orthogonal box = (0.0000000 -46.688706 0.0000000) to (16.506950 46.688706 4.9770328) create_atoms CPU = 0.001 seconds 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0025274 5.3055348 4.9770328 Created 354 atoms using lattice units in orthogonal box = (0.0000000 -46.688706 0.0000000) to (16.506950 46.688706 4.9770328) create_atoms CPU = 0.001 seconds 354 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 = 5 25 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 0 atoms, new total = 700 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_715003088863_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 = 5 25 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) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3096.2197 0 -3096.2197 4651.0955 52 0 -3106.876 0 -3106.876 2241.7235 Loop time of 0.698432 on 1 procs for 52 steps with 700 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 = -3096.21969573021 -3106.87301965347 -3106.87603474998 Force two-norm initial, final = 29.547302 0.19182804 Force max component initial, final = 10.548014 0.013125980 Final line search alpha, max atom move = 1.0000000 0.013125980 Iterations, force evaluations = 52 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68179 | 0.68179 | 0.68179 | 0.0 | 97.62 Neigh | 0.0070844 | 0.0070844 | 0.0070844 | 0.0 | 1.01 Comm | 0.0056061 | 0.0056061 | 0.0056061 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003952 | | | 0.57 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572.00 ave 5572 max 5572 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: 121712.0 ave 121712 max 121712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121712 Ave neighs/atom = 173.87429 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 25 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3106.876 0 -3106.876 2241.7235 7671.4805 56 0 -3106.9226 0 -3106.9226 -1.6319554 7681.2646 Loop time of 0.0506558 on 1 procs for 4 steps with 700 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 = -3106.87603474998 -3106.92238492271 -3106.92262158352 Force two-norm initial, final = 31.239796 0.22671714 Force max component initial, final = 31.012688 0.031900645 Final line search alpha, max atom move = 0.00031982515 1.0202629e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048887 | 0.048887 | 0.048887 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033086 | 0.00033086 | 0.00033086 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001438 | | | 2.84 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572.00 ave 5572 max 5572 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: 121808.0 ave 121808 max 121808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121808 Ave neighs/atom = 174.01143 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 = 5 25 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3106.9226 0 -3106.9226 -1.6319554 Loop time of 3.232e-06 on 1 procs for 0 steps with 700 atoms 185.6% 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 | | 3.232e-06 | | |100.00 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572.00 ave 5572 max 5572 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: 121792.0 ave 121792 max 121792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121792 Ave neighs/atom = 173.98857 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 = 5 25 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) = 5.099 | 5.099 | 5.099 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 -3106.9226 -3106.9226 16.498739 93.655445 4.9710594 -1.6319554 -1.6319554 5.0751443 -3.8688925 -6.102118 2.3497997 359.60368 Loop time of 2.493e-06 on 1 procs for 0 steps with 700 atoms 200.6% 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 | | 2.493e-06 | | |100.00 Nlocal: 700.000 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572.00 ave 5572 max 5572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60896.0 ave 60896 max 60896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121792.0 ave 121792 max 121792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121792 Ave neighs/atom = 173.98857 Neighbor list builds = 0 Dangerous builds = 0 700 -3106.92262158352 eV 2.34979970025054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01