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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -74.577400 0.0000000) to (37.288700 74.577400 4.0445274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7029776 5.7029776 4.0445274 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -74.577400 0.0000000) to (37.288700 74.577400 4.0445274) create_atoms CPU = 0.003 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7029776 5.7029776 4.0445274 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -74.577400 0.0000000) to (37.288700 74.577400 4.0445274) create_atoms CPU = 0.002 seconds 682 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1362 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.942 | 5.942 | 5.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4378.4267 0 -4378.4267 36761.698 64 0 -4504.8317 0 -4504.8317 4532.3911 Loop time of 5.54514 on 1 procs for 64 steps with 1362 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 = -4378.42668971637 -4504.82801947599 -4504.83169945673 Force two-norm initial, final = 96.227723 0.15646422 Force max component initial, final = 17.642186 0.041913164 Final line search alpha, max atom move = 1.0000000 0.041913164 Iterations, force evaluations = 64 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4908 | 5.4908 | 5.4908 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02077 | | | 0.37 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858.0 ave 12858 max 12858 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: 338704.0 ave 338704 max 338704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338704 Ave neighs/atom = 248.68135 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.933 | 5.933 | 5.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -4504.8317 0 -4504.8317 4532.3911 22494.806 71 0 -4505.1699 0 -4505.1699 -167.37881 22617.353 Loop time of 0.484799 on 1 procs for 7 steps with 1362 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 = -4504.83169945674 -4505.16728634847 -4505.16990018577 Force two-norm initial, final = 125.46616 4.2381394 Force max component initial, final = 112.52244 3.2273305 Final line search alpha, max atom move = 0.00015221790 0.00049125749 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43429 | 0.43429 | 0.43429 | 0.0 | 89.58 Neigh | 0.040373 | 0.040373 | 0.040373 | 0.0 | 8.33 Comm | 0.0029388 | 0.0029388 | 0.0029388 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007198 | | | 1.48 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11679.0 ave 11679 max 11679 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: 335136.0 ave 335136 max 335136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335136 Ave neighs/atom = 246.06167 Neighbor list builds = 1 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.072 | 6.072 | 6.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4505.1699 0 -4505.1699 -167.37881 Loop time of 6.325e-06 on 1 procs for 0 steps with 1362 atoms 189.7% 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 | | 6.325e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11679.0 ave 11679 max 11679 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: 335208.0 ave 335208 max 335208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335208 Ave neighs/atom = 246.11454 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.072 | 6.072 | 6.072 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 -4505.1699 -4505.1699 37.285997 150.14584 4.0400124 -167.37881 -167.37881 -151.32979 -122.44302 -228.36364 2.5909603 204.72102 Loop time of 7.738e-06 on 1 procs for 0 steps with 1362 atoms 271.4% 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 | | 7.738e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11679.0 ave 11679 max 11679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167604.0 ave 167604 max 167604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335208.0 ave 335208 max 335208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335208 Ave neighs/atom = 246.11454 Neighbor list builds = 0 Dangerous builds = 0 1362 -4505.16990018577 eV 2.59096031952655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07