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 = 4.0612135 4.0612135 4.0612135 Created orthogonal box = (0.0000000 -42.594366 0.0000000) to (52.167232 42.594366 9.9479008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6394659 6.1955442 6.6319338 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -42.594366 0.0000000) to (52.167232 42.594366 9.9479008) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6394659 6.1955442 6.6319338 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -42.594366 0.0000000) to (52.167232 42.594366 9.9479008) create_atoms CPU = 0.002 seconds 1323 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 18 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2616 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_411898953661_004#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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6571.666 0 -6571.666 16109.778 74 0 -7018.4589 0 -7018.4589 -2180.3344 Loop time of 2.80566 on 1 procs for 74 steps with 2616 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6571.66603662084 -7018.45213809108 -7018.45889478155 Force two-norm initial, final = 327.39622 0.24764368 Force max component initial, final = 58.801335 0.015516199 Final line search alpha, max atom move = 1.0000000 0.015516199 Iterations, force evaluations = 74 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6744 | 2.6744 | 2.6744 | 0.0 | 95.32 Neigh | 0.10134 | 0.10134 | 0.10134 | 0.0 | 3.61 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01707 | | | 0.61 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601.0 ave 10601 max 10601 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: 587410.0 ave 587410 max 587410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587410 Ave neighs/atom = 224.54511 Neighbor list builds = 3 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.930 | 6.930 | 6.930 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -7018.4589 0 -7018.4589 -2180.3344 44209.071 80 0 -7019.0145 0 -7019.0145 -32.66052 44075.284 Loop time of 0.17331 on 1 procs for 6 steps with 2616 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 = -7018.45889478151 -7019.01420737997 -7019.01450094946 Force two-norm initial, final = 199.10199 1.8764721 Force max component initial, final = 187.51785 1.5113732 Final line search alpha, max atom move = 0.00021616381 0.00032670419 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16911 | 0.16911 | 0.16911 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006357 | 0.0006357 | 0.0006357 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00356 | | | 2.05 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617.0 ave 10617 max 10617 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: 587474.0 ave 587474 max 587474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587474 Ave neighs/atom = 224.56957 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 7.068 | 7.068 | 7.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7019.0145 0 -7019.0145 -32.66052 Loop time of 2.106e-06 on 1 procs for 0 steps with 2616 atoms 189.9% 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 | | 2.106e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616.0 ave 10616 max 10616 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: 587996.0 ave 587996 max 587996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587996 Ave neighs/atom = 224.76911 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 7.068 | 7.068 | 7.068 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 -7019.0145 -7019.0145 51.905944 85.133345 9.9742059 -32.66052 -32.66052 -37.795947 -54.904064 -5.2815502 2.6733468 2817.5962 Loop time of 2.654e-06 on 1 procs for 0 steps with 2616 atoms 301.4% 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 | | 2.654e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616.0 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293998.0 ave 293998 max 293998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587996.0 ave 587996 max 587996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587996 Ave neighs/atom = 224.76911 Neighbor list builds = 0 Dangerous builds = 0 2616 -7019.01450094946 eV 2.67334683465989 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03