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 = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 -63.848860 0.0000000) to (36.863156 63.848860 6.2608958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6712548 5.7300259 6.2608958 Created 1248 atoms using lattice units in orthogonal box = (0.0000000 -63.848860 0.0000000) to (36.863156 63.848860 6.2608958) create_atoms CPU = 0.009 seconds 1248 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6712548 5.7300259 6.2608958 Created 1252 atoms using lattice units in orthogonal box = (0.0000000 -63.848860 0.0000000) to (36.863156 63.848860 6.2608958) create_atoms CPU = 0.009 seconds 1252 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 47 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2500 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_887933271505_003#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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 47 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8360.363 0 -8360.363 45448.529 38 0 -8844.9972 0 -8844.9972 5978.1411 Loop time of 3.10882 on 1 procs for 38 steps with 2500 atoms 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8360.36295867664 -8844.9972403933 -8844.9972403933 Force two-norm initial, final = 518.58635 1.1671715 Force max component initial, final = 93.233742 0.17251488 Final line search alpha, max atom move = 6.1424015e-09 1.0596557e-09 Iterations, force evaluations = 38 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0075 | 3.0075 | 3.0075 | 0.0 | 96.74 Neigh | 0.049758 | 0.049758 | 0.049758 | 0.0 | 1.60 Comm | 0.024985 | 0.024985 | 0.024985 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02658 | | | 0.85 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941.00 ave 6941 max 6941 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: 136016.0 ave 136016 max 136016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136016 Ave neighs/atom = 54.406400 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 47 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.196 | 5.196 | 5.196 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -8844.9972 0 -8844.9972 5978.1411 29472.171 40 0 -8845.0357 0 -8845.0357 5503.7695 29482.142 Loop time of 0.285247 on 1 procs for 2 steps with 2500 atoms 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8844.99724039329 -8845.02833225196 -8845.0357322725 Force two-norm initial, final = 197.43633 182.58836 Force max component initial, final = 151.98383 142.27293 Final line search alpha, max atom move = 2.1671124e-07 3.0832141e-05 Iterations, force evaluations = 2 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27511 | 0.27511 | 0.27511 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019497 | 0.0019497 | 0.0019497 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00819 | | | 2.87 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946.00 ave 6946 max 6946 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: 135960.0 ave 135960 max 135960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135960 Ave neighs/atom = 54.384000 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 47 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8845.0357 0 -8845.0357 5503.7695 Loop time of 6.315e-06 on 1 procs for 0 steps with 2500 atoms 158.4% 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 | | 6.315e-06 | | |100.00 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941.00 ave 6941 max 6941 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: 135960.0 ave 135960 max 135960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135960 Ave neighs/atom = 54.384000 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 47 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.334 | 5.334 | 5.334 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 -8845.0357 -8845.0357 36.866315 127.71767 6.2614989 5503.7695 5503.7695 4114.0659 7732.8829 4664.3597 2.302652 1170.8442 Loop time of 6.375e-06 on 1 procs for 0 steps with 2500 atoms 219.6% 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 | | 6.375e-06 | | |100.00 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941.00 ave 6941 max 6941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67980.0 ave 67980 max 67980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135960.0 ave 135960 max 135960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135960 Ave neighs/atom = 54.384000 Neighbor list builds = 0 Dangerous builds = 0 2500 -8845.0357322725 eV 2.30265199838283 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03