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 = 2.8669658 2.8669658 2.8669658 Created orthogonal box = (0.0000000 -32.438882 0.0000000) to (4.9657304 32.438882 7.0226033) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9657304 4.0545019 4.6817355 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -32.438882 0.0000000) to (4.9657304 32.438882 7.0226033) create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9657304 4.0545019 4.6817355 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -32.438882 0.0000000) to (4.9657304 32.438882 7.0226033) create_atoms CPU = 0.000 seconds 102 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 192 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.470 | 4.470 | 4.470 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -759.99753 0 -759.99753 17491.622 50 0 -769.99039 0 -769.99039 -36053.361 Loop time of 0.158045 on 1 procs for 50 steps with 192 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -759.997530743658 -769.989820557576 -769.990390821494 Force two-norm initial, final = 22.124186 0.062240030 Force max component initial, final = 4.4889245 0.0070541195 Final line search alpha, max atom move = 1.0000000 0.0070541195 Iterations, force evaluations = 50 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15474 | 0.15474 | 0.15474 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001266 | | | 0.80 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2616.00 ave 2616 max 2616 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: 32100.0 ave 32100 max 32100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32100 Ave neighs/atom = 167.18750 Neighbor list builds = 0 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -769.99039 0 -769.99039 -36053.361 2262.4404 377 0 -778.64958 0 -778.64958 -22676.153 2023.6507 Loop time of 0.643609 on 1 procs for 327 steps with 192 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 = -769.990390821493 -778.649107191579 -778.649576627686 Force two-norm initial, final = 76.082151 1.4859098 Force max component initial, final = 57.901557 0.82237208 Final line search alpha, max atom move = 0.00065103884 0.00053539617 Iterations, force evaluations = 327 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60531 | 0.60531 | 0.60531 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075731 | 0.0075731 | 0.0075731 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03072 | | | 4.77 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2826.00 ave 2826 max 2826 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: 31392.0 ave 31392 max 31392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31392 Ave neighs/atom = 163.50000 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -778.64958 0 -778.64958 -22676.153 Loop time of 1.652e-06 on 1 procs for 0 steps with 192 atoms 181.6% 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 | | 1.652e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077.00 ave 3077 max 3077 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: 32232.0 ave 32232 max 32232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32232 Ave neighs/atom = 167.87500 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.612 | 4.612 | 4.612 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 -778.64958 -778.64958 4.7152734 64.877764 6.6150449 -22676.153 -22676.153 282.95113 -67698.102 -613.30686 2.3408752 477.35664 Loop time of 1.389e-06 on 1 procs for 0 steps with 192 atoms 144.0% 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 | | 1.389e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077.00 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16116.0 ave 16116 max 16116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32232.0 ave 32232 max 32232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32232 Ave neighs/atom = 167.87500 Neighbor list builds = 0 Dangerous builds = 0 192 -778.649576627686 eV 2.34087516874811 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01