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 = 2.8553247 2.8553247 2.8553247 Created orthogonal box = (0.0000000 -37.880162 0.0000000) to (13.392660 37.880162 4.0380389) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8700581 4.3045639 4.0380389 Created 175 atoms using lattice units in orthogonal box = (0.0000000 -37.880162 0.0000000) to (13.392660 37.880162 4.0380389) create_atoms CPU = 0.001 seconds 175 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8700581 4.3045639 4.0380389 Created 177 atoms using lattice units in orthogonal box = (0.0000000 -37.880162 0.0000000) to (13.392660 37.880162 4.0380389) create_atoms CPU = 0.000 seconds 177 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 352 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_856295952425_002#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.458 | 4.458 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -994.30931 0 -994.30931 235250.02 80 0 -1443.5215 0 -1443.5215 9362.1945 Loop time of 0.698475 on 1 procs for 80 steps with 352 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -994.309311542262 -1443.52018416757 -1443.52150141207 Force two-norm initial, final = 2641.4419 0.13981865 Force max component initial, final = 1460.5184 0.045076292 Final line search alpha, max atom move = 1.0000000 0.045076292 Iterations, force evaluations = 80 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68326 | 0.68326 | 0.68326 | 0.0 | 97.82 Neigh | 0.0068672 | 0.0068672 | 0.0068672 | 0.0 | 0.98 Comm | 0.0049141 | 0.0049141 | 0.0049141 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003431 | | | 0.49 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996.00 ave 3996 max 3996 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: 48118.0 ave 48118 max 48118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48118 Ave neighs/atom = 136.69886 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.458 | 4.458 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1443.5215 0 -1443.5215 9362.1945 4097.1244 88 0 -1443.6753 0 -1443.6753 -103.74584 4120.1262 Loop time of 0.0511098 on 1 procs for 8 steps with 352 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 = -1443.52150141207 -1443.67494302302 -1443.67534262748 Force two-norm initial, final = 48.841667 0.54896581 Force max component initial, final = 44.999092 0.28393602 Final line search alpha, max atom move = 0.00067027826 0.00019031614 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04934 | 0.04934 | 0.04934 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032707 | 0.00032707 | 0.00032707 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001442 | | | 2.82 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018.00 ave 4018 max 4018 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: 47996.0 ave 47996 max 47996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47996 Ave neighs/atom = 136.35227 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1443.6753 0 -1443.6753 -103.74584 Loop time of 1.668e-06 on 1 procs for 0 steps with 352 atoms 179.9% 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 | | 1.668e-06 | | |100.00 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018.00 ave 4018 max 4018 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: 47926.0 ave 47926 max 47926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47926 Ave neighs/atom = 136.15341 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.596 | 4.596 | 4.596 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 -1443.6753 -1443.6753 13.387205 76.32005 4.0325703 -103.74584 -103.74584 -110.36806 -99.516237 -101.35322 2.2678283 280.40731 Loop time of 2.571e-06 on 1 procs for 0 steps with 352 atoms 155.6% 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 | | 2.571e-06 | | |100.00 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018.00 ave 4018 max 4018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963.0 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47926.0 ave 47926 max 47926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47926 Ave neighs/atom = 136.15341 Neighbor list builds = 0 Dangerous builds = 0 352 -1443.67534262748 eV 2.26782828990467 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26