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 = 3.5620076 3.5620076 3.5620076 Created orthogonal box = (0.0000000 -56.094552 0.0000000) to (34.350757 56.094552 8.7251011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5404447 5.4285050 5.8167341 Created 1485 atoms using lattice units in orthogonal box = (0.0000000 -56.094552 0.0000000) to (34.350757 56.094552 8.7251011) create_atoms CPU = 0.002 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5404447 5.4285050 5.8167341 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -56.094552 0.0000000) to (34.350757 56.094552 8.7251011) create_atoms CPU = 0.002 seconds 1491 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2976 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.506 | 6.506 | 6.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12527.435 0 -12527.435 60749.257 84 0 -13058.936 0 -13058.936 12331.516 Loop time of 2.91564 on 1 procs for 84 steps with 2976 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12527.4353507435 -13058.9253223103 -13058.9357061987 Force two-norm initial, final = 487.20540 0.54256082 Force max component initial, final = 97.110553 0.15248257 Final line search alpha, max atom move = 0.43744169 0.066702235 Iterations, force evaluations = 84 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8251 | 2.8251 | 2.8251 | 0.0 | 96.89 Neigh | 0.05427 | 0.05427 | 0.05427 | 0.0 | 1.86 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02122 | | | 0.73 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523.00 ave 9523 max 9523 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: 412516.0 ave 412516 max 412516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412516 Ave neighs/atom = 138.61425 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.505 | 6.505 | 6.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -13058.936 0 -13058.936 12331.516 33624.626 92 0 -13060.503 0 -13060.503 -241.75876 33895.33 Loop time of 0.180961 on 1 procs for 8 steps with 2976 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 = -13058.9357061987 -13060.4903161526 -13060.5033656832 Force two-norm initial, final = 483.44729 9.0506628 Force max component initial, final = 402.56865 5.9328604 Final line search alpha, max atom move = 4.2795820e-05 0.00025390163 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17545 | 0.17545 | 0.17545 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077503 | 0.00077503 | 0.00077503 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00474 | | | 2.62 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9502.00 ave 9502 max 9502 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: 412532.0 ave 412532 max 412532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412532 Ave neighs/atom = 138.61962 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.643 | 6.643 | 6.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13060.503 0 -13060.503 -241.75876 Loop time of 2.508e-06 on 1 procs for 0 steps with 2976 atoms 159.5% 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 | | 2.508e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9506.00 ave 9506 max 9506 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: 412020.0 ave 412020 max 412020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412020 Ave neighs/atom = 138.44758 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.643 | 6.643 | 6.643 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 -13060.503 -13060.503 34.377739 113.0722 8.7198042 -241.75876 -241.75876 -280.65683 -196.70984 -247.9096 2.3066061 1036.3938 Loop time of 2.4e-06 on 1 procs for 0 steps with 2976 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9506.00 ave 9506 max 9506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206010.0 ave 206010 max 206010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 412020.0 ave 412020 max 412020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412020 Ave neighs/atom = 138.44758 Neighbor list builds = 0 Dangerous builds = 0 2976 -13060.5033656832 eV 2.30660606168208 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03