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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -28.672536 0.0000000) to (4.0545035 28.672536 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0545035 2.8669669 4.0545035 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -28.672536 0.0000000) to (4.0545035 28.672536 4.0545035) create_atoms CPU = 0.001 seconds 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0545035 2.8669669 4.0545035 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -28.672536 0.0000000) to (4.0545035 28.672536 4.0545035) create_atoms CPU = 0.000 seconds 42 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 = 2 16 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 1 atoms, new total = 83 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 = 2 16 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -281.6823 0 -281.6823 206636.9 199 0 -335.99462 0 -335.99462 -51300.06 Loop time of 0.892409 on 1 procs for 199 steps with 83 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 = -281.682298067747 -335.994327810298 -335.994615715388 Force two-norm initial, final = 55.213737 0.045008100 Force max component initial, final = 26.483556 0.012375513 Final line search alpha, max atom move = 1.0000000 0.012375513 Iterations, force evaluations = 199 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85171 | 0.85171 | 0.85171 | 0.0 | 95.44 Neigh | 0.004217 | 0.004217 | 0.004217 | 0.0 | 0.47 Comm | 0.023518 | 0.023518 | 0.023518 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01296 | | | 1.45 Nlocal: 83.0000 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2267.00 ave 2267 max 2267 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: 13442.0 ave 13442 max 13442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13442 Ave neighs/atom = 161.95181 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199 0 -335.99462 0 -335.99462 -51300.06 942.69559 225 0 -336.40024 0 -336.40024 -24129.842 923.71578 Loop time of 0.0768755 on 1 procs for 26 steps with 83 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 = -335.994615715389 -336.400128556981 -336.400235729034 Force two-norm initial, final = 34.658828 0.31208911 Force max component initial, final = 34.609746 0.11793467 Final line search alpha, max atom move = 0.0025823947 0.00030455385 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06957 | 0.06957 | 0.06957 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005521 | | | 7.18 Nlocal: 83.0000 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2239.00 ave 2239 max 2239 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: 13312.0 ave 13312 max 13312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13312 Ave neighs/atom = 160.38554 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 = 2 16 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -336.40024 0 -336.40024 -24129.842 Loop time of 6.335e-06 on 1 procs for 0 steps with 83 atoms 189.4% 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 | | 6.335e-06 | | |100.00 Nlocal: 83.0000 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2272.00 ave 2272 max 2272 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: 13480.0 ave 13480 max 13480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13480 Ave neighs/atom = 162.40964 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 = 2 16 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) = 4.533 | 4.533 | 4.533 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 -336.40024 -336.40024 4.0668137 57.345073 3.9608461 -24129.842 -24129.842 173.43494 -72762.792 199.83141 2.227794 191.52764 Loop time of 6.625e-06 on 1 procs for 0 steps with 83 atoms 332.1% 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 | | 6.625e-06 | | |100.00 Nlocal: 83.0000 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2272.00 ave 2272 max 2272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6740.00 ave 6740 max 6740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13480.0 ave 13480 max 13480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13480 Ave neighs/atom = 162.40964 Neighbor list builds = 0 Dangerous builds = 0 83 -336.400235729034 eV 2.22779404451086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01