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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -53.729307 0.0000000) to (32.902346 53.729307 9.9204307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9822448 6.1056030 6.6136205 Created 1046 atoms using lattice units in orthogonal box = (0.0000000 -53.729307 0.0000000) to (32.902346 53.729307 9.9204307) create_atoms CPU = 0.002 seconds 1046 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9822448 6.1056030 6.6136205 Created 1070 atoms using lattice units in orthogonal box = (0.0000000 -53.729307 0.0000000) to (32.902346 53.729307 9.9204307) create_atoms CPU = 0.002 seconds 1070 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2109 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_315820974149_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7026.0015 0 -7026.0015 6695.9407 47 0 -7070.918 0 -7070.918 1458.9623 Loop time of 4.73181 on 1 procs for 47 steps with 2109 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7026.00149720985 -7070.91105125242 -7070.9179949147 Force two-norm initial, final = 69.272203 0.33143065 Force max component initial, final = 20.056217 0.027108081 Final line search alpha, max atom move = 1.0000000 0.027108081 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7012 | 4.7012 | 4.7012 | 0.0 | 99.35 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 0.28 Comm | 0.0068782 | 0.0068782 | 0.0068782 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01027 | | | 0.22 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 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: 167888.0 ave 167888 max 167888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167888 Ave neighs/atom = 79.605500 Neighbor list builds = 1 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -7070.918 0 -7070.918 1458.9623 35075.077 52 0 -7071.1354 0 -7071.1354 -75.639146 35143.448 Loop time of 0.379068 on 1 procs for 5 steps with 2109 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 = -7070.9179949147 -7071.13123179102 -7071.13538174188 Force two-norm initial, final = 94.615081 2.9211876 Force max component initial, final = 94.347316 1.9001588 Final line search alpha, max atom move = 0.00010021230 0.00019041928 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37611 | 0.37611 | 0.37611 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038749 | 0.00038749 | 0.00038749 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002568 | | | 0.68 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007.00 ave 6007 max 6007 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: 169514.0 ave 169514 max 169514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169514 Ave neighs/atom = 80.376482 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.237 | 5.237 | 5.237 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7071.1354 0 -7071.1354 -75.639146 Loop time of 2.189e-06 on 1 procs for 0 steps with 2109 atoms 182.7% 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 | | 2.189e-06 | | |100.00 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030.00 ave 6030 max 6030 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: 167224.0 ave 167224 max 167224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167224 Ave neighs/atom = 79.290659 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.237 | 5.237 | 5.237 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 -7071.1354 -7071.1354 32.845272 107.95608 9.9111575 -75.639146 -75.639146 -86.477252 -64.819627 -75.620559 2.6514192 733.14959 Loop time of 2.2e-06 on 1 procs for 0 steps with 2109 atoms 272.7% 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 | | 2.2e-06 | | |100.00 Nlocal: 2109.00 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030.00 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83612.0 ave 83612 max 83612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167224.0 ave 167224 max 167224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167224 Ave neighs/atom = 79.290659 Neighbor list builds = 0 Dangerous builds = 0 2109 -7071.13538174188 eV 2.65141924783181 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05