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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -65.351429 0.0000000) to (23.105219 65.351429 5.1030893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1989613 5.5787806 5.1030893 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -65.351429 0.0000000) to (23.105219 65.351429 5.1030893) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1989613 5.5787806 5.1030893 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -65.351429 0.0000000) to (23.105219 65.351429 5.1030893) create_atoms CPU = 0.002 seconds 658 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1314 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_549900287421_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5450.2144 0 -5450.2144 36777.99 388 0 -5594.349 0 -5594.349 3074.2849 Loop time of 37.98 on 1 procs for 388 steps with 1314 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5450.21436534757 -5594.34344114593 -5594.34899141936 Force two-norm initial, final = 274.32955 0.22648529 Force max component initial, final = 85.772759 0.043836706 Final line search alpha, max atom move = 1.0000000 0.043836706 Iterations, force evaluations = 388 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.793 | 37.793 | 37.793 | 0.0 | 99.51 Neigh | 0.065481 | 0.065481 | 0.065481 | 0.0 | 0.17 Comm | 0.062482 | 0.062482 | 0.062482 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05915 | | | 0.16 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172.00 ave 6172 max 6172 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: 99288.0 ave 99288 max 99288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99288 Ave neighs/atom = 75.561644 Neighbor list builds = 8 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 388 0 -5594.349 0 -5594.349 3074.2849 15410.912 391 0 -5594.3928 0 -5594.3928 -1.4923682 15438.771 Loop time of 0.357857 on 1 procs for 3 steps with 1314 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 = -5594.34899141937 -5594.39259727835 -5594.39282544836 Force two-norm initial, final = 55.364801 0.24224323 Force max component initial, final = 39.354869 0.043095889 Final line search alpha, max atom move = 0.00055894161 2.4088085e-05 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35538 | 0.35538 | 0.35538 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039957 | 0.00039957 | 0.00039957 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002073 | | | 0.58 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177.00 ave 6177 max 6177 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: 99176.0 ave 99176 max 99176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99176 Ave neighs/atom = 75.476408 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5594.3928 0 -5594.3928 -1.4923682 Loop time of 2.746e-06 on 1 procs for 0 steps with 1314 atoms 182.1% 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 | | 2.746e-06 | | |100.00 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 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: 99124.0 ave 99124 max 99124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99124 Ave neighs/atom = 75.436834 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.202 | 5.202 | 5.202 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 -5594.3928 -5594.3928 23.12768 130.90463 5.0994773 -1.4923682 -1.4923682 0.27198937 -3.4732996 -1.2757943 2.3741462 2489.4298 Loop time of 2.536e-06 on 1 procs for 0 steps with 1314 atoms 197.2% 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 | | 2.536e-06 | | |100.00 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49562.0 ave 49562 max 49562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99124.0 ave 99124 max 99124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99124 Ave neighs/atom = 75.436834 Neighbor list builds = 0 Dangerous builds = 0 1314 -5594.39282544836 eV 2.37414617792571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38