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 = 4.2107003 4.2107003 4.2107003 Created orthogonal box = (0.0000000 -66.310175 0.0000000) to (40.606523 66.310175 10.314067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5494392 6.4171137 6.8760448 Created 1484 atoms using lattice units in orthogonal box = (0.0000000 -66.310175 0.0000000) to (40.606523 66.310175 10.314067) create_atoms CPU = 0.002 seconds 1484 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5494392 6.4171137 6.8760448 Created 1490 atoms using lattice units in orthogonal box = (0.0000000 -66.310175 0.0000000) to (40.606523 66.310175 10.314067) create_atoms CPU = 0.002 seconds 1490 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 30 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2974 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_878712978062_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10661.883 0 -10661.883 32577.643 50 0 -11074.602 0 -11074.602 808.34672 Loop time of 2.98068 on 1 procs for 50 steps with 2974 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 = -10661.8831784166 -11074.5916511083 -11074.6021658733 Force two-norm initial, final = 1558.3174 0.20678080 Force max component initial, final = 673.01906 0.076143985 Final line search alpha, max atom move = 1.0000000 0.076143985 Iterations, force evaluations = 50 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9 | 2.9 | 2.9 | 0.0 | 97.29 Neigh | 0.057562 | 0.057562 | 0.057562 | 0.0 | 1.93 Comm | 0.0098146 | 0.0098146 | 0.0098146 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01329 | | | 0.45 Nlocal: 2974.00 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10438.0 ave 10438 max 10438 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: 514110.0 ave 514110 max 514110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514110 Ave neighs/atom = 172.86819 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11074.602 0 -11074.602 808.34672 55543.844 53 0 -11074.668 0 -11074.668 -58.352317 55663.007 Loop time of 0.154459 on 1 procs for 3 steps with 2974 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 = -11074.6021658733 -11074.6606548879 -11074.6680629405 Force two-norm initial, final = 54.122279 3.6825488 Force max component initial, final = 38.399138 2.8854460 Final line search alpha, max atom move = 0.00012288258 0.00035457106 Iterations, force evaluations = 3 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15187 | 0.15187 | 0.15187 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038336 | 0.00038336 | 0.00038336 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002209 | | | 1.43 Nlocal: 2974.00 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10434.0 ave 10434 max 10434 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: 513610.0 ave 513610 max 513610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513610 Ave neighs/atom = 172.70007 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.073 | 7.073 | 7.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11074.668 0 -11074.668 -58.352317 Loop time of 2.41e-06 on 1 procs for 0 steps with 2974 atoms 207.5% 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 | | 2.41e-06 | | |100.00 Nlocal: 2974.00 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10416.0 ave 10416 max 10416 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: 512872.0 ave 512872 max 512872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512872 Ave neighs/atom = 172.45192 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.073 | 7.073 | 7.073 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 -11074.668 -11074.668 40.690921 132.86558 10.295719 -58.352317 -58.352317 -40.183439 -51.968007 -82.905504 2.6924046 1905.0837 Loop time of 2.616e-06 on 1 procs for 0 steps with 2974 atoms 305.8% 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 | | 2.616e-06 | | |100.00 Nlocal: 2974.00 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10416.0 ave 10416 max 10416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256436.0 ave 256436 max 256436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512872.0 ave 512872 max 512872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512872 Ave neighs/atom = 172.45192 Neighbor list builds = 0 Dangerous builds = 0 2974 -11074.6680629405 eV 2.69240457441941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05