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 = 3.9946166 3.9946166 3.9946166 Created orthogonal box = (0.0000000 -70.558998 0.0000000) to (40.737256 70.558998 6.9188790) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2672702 6.3322177 6.9188790 Created 1245 atoms using lattice units in orthogonal box = (0.0000000 -70.558998 0.0000000) to (40.737256 70.558998 6.9188790) create_atoms CPU = 0.009 seconds 1245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2672702 6.3322177 6.9188790 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -70.558998 0.0000000) to (40.737256 70.558998 6.9188790) create_atoms CPU = 0.008 seconds 1249 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 38 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 2493 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8063.9441 0 -8063.9441 6412.7366 54 0 -8172.6714 0 -8172.6714 359.13045 Loop time of 5.9837 on 1 procs for 54 steps with 2493 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8063.94405941033 -8172.66328637704 -8172.67137967389 Force two-norm initial, final = 108.56302 0.20572106 Force max component initial, final = 27.026334 0.054295663 Final line search alpha, max atom move = 0.70063875 0.038041645 Iterations, force evaluations = 54 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8482 | 5.8482 | 5.8482 | 0.0 | 97.74 Neigh | 0.086599 | 0.086599 | 0.086599 | 0.0 | 1.45 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0253 | | | 0.42 Nlocal: 2493.00 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10149.0 ave 10149 max 10149 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: 328468.0 ave 328468 max 328468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328468 Ave neighs/atom = 131.75612 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -8172.6714 0 -8172.6714 359.13045 39774.974 56 0 -8172.6849 0 -8172.6849 14.914931 39809.001 Loop time of 0.254002 on 1 procs for 2 steps with 2493 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8172.6713796739 -8172.68352867884 -8172.68488468877 Force two-norm initial, final = 23.593434 1.2119931 Force max component initial, final = 22.516985 0.79037048 Final line search alpha, max atom move = 0.00018498407 0.00014620595 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25 | 0.25 | 0.25 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085264 | 0.00085264 | 0.00085264 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003148 | | | 1.24 Nlocal: 2493.00 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10155.0 ave 10155 max 10155 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: 328474.0 ave 328474 max 328474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328474 Ave neighs/atom = 131.75852 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.249 | 6.249 | 6.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8172.6849 0 -8172.6849 14.914931 Loop time of 6.595e-06 on 1 procs for 0 steps with 2493 atoms 182.0% 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 | | 6.595e-06 | | |100.00 Nlocal: 2493.00 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10155.0 ave 10155 max 10155 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: 328426.0 ave 328426 max 328426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328426 Ave neighs/atom = 131.73927 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.249 | 6.249 | 6.249 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 -8172.6849 -8172.6849 40.740532 141.28019 6.9162918 14.914931 14.914931 -18.175627 31.122599 31.797821 2.5175148 1221.9191 Loop time of 6.906e-06 on 1 procs for 0 steps with 2493 atoms 289.6% 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 | | 6.906e-06 | | |100.00 Nlocal: 2493.00 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10155.0 ave 10155 max 10155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164213.0 ave 164213 max 164213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328426.0 ave 328426 max 328426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328426 Ave neighs/atom = 131.73927 Neighbor list builds = 0 Dangerous builds = 0 2493 -8172.68488468877 eV 2.51751481187066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07