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 = 3.1435003 3.1435003 3.1435003 Created orthogonal box = (0.0000000 -49.503892 0.0000000) to (30.314819 49.503892 7.6999717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8894869 4.7906992 5.1333145 Created 743 atoms using lattice units in orthogonal box = (0.0000000 -49.503892 0.0000000) to (30.314819 49.503892 7.6999717) create_atoms CPU = 0.001 seconds 743 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8894869 4.7906992 5.1333145 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -49.503892 0.0000000) to (30.314819 49.503892 7.6999717) create_atoms CPU = 0.001 seconds 749 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 20 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 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1481 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_534363225491_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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.344 | 6.344 | 6.344 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8358.535 0 -8358.535 142809.86 332 0 -9873.938 0 -9873.938 777.02105 Loop time of 9.72661 on 1 procs for 332 steps with 1481 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 = -8358.5350053552 -9873.92892960388 -9873.93795853397 Force two-norm initial, final = 1857.9413 0.57882516 Force max component initial, final = 356.03493 0.20064015 Final line search alpha, max atom move = 0.91261292 0.18310679 Iterations, force evaluations = 332 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3938 | 9.3938 | 9.3938 | 0.0 | 96.58 Neigh | 0.22549 | 0.22549 | 0.22549 | 0.0 | 2.32 Comm | 0.061512 | 0.061512 | 0.061512 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04585 | | | 0.47 Nlocal: 1481.00 ave 1481 max 1481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9208.00 ave 9208 max 9208 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: 404954.0 ave 404954 max 404954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404954 Ave neighs/atom = 273.43282 Neighbor list builds = 10 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.343 | 6.343 | 6.343 Mbytes Step Temp E_pair E_mol TotEng Press Volume 332 0 -9873.938 0 -9873.938 777.02105 23110.718 335 0 -9874.1341 0 -9874.1341 -36.885927 23117.089 Loop time of 0.0955377 on 1 procs for 3 steps with 1481 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 = -9873.93795853397 -9874.13408485982 -9874.13411292967 Force two-norm initial, final = 153.61595 1.3251321 Force max component initial, final = 119.35300 0.87479689 Final line search alpha, max atom move = 0.00074091595 0.00064815097 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093059 | 0.093059 | 0.093059 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045196 | 0.00045196 | 0.00045196 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002027 | | | 2.12 Nlocal: 1481.00 ave 1481 max 1481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9218.00 ave 9218 max 9218 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: 405126.0 ave 405126 max 405126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405126 Ave neighs/atom = 273.54895 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.481 | 6.481 | 6.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9874.1341 0 -9874.1341 -36.885927 Loop time of 2.28e-06 on 1 procs for 0 steps with 1481 atoms 175.4% 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 | | 2.28e-06 | | |100.00 Nlocal: 1481.00 ave 1481 max 1481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199.00 ave 9199 max 9199 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: 405076.0 ave 405076 max 405076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405076 Ave neighs/atom = 273.51519 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.481 | 6.481 | 6.481 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 -9874.1341 -9874.1341 30.263414 99.013284 7.7147483 -36.885927 -36.885927 -24.604818 -60.632932 -25.420032 2.5604634 4817.0419 Loop time of 2.695e-06 on 1 procs for 0 steps with 1481 atoms 222.6% 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 | | 2.695e-06 | | |100.00 Nlocal: 1481.00 ave 1481 max 1481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199.00 ave 9199 max 9199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202538.0 ave 202538 max 202538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405076.0 ave 405076 max 405076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405076 Ave neighs/atom = 273.51519 Neighbor list builds = 0 Dangerous builds = 0 1481 -9874.13411292967 eV 2.56046336953371 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10