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 = 3.6583650 3.6583650 3.6583650 Created orthogonal box = (0.0000000 -44.505931 0.0000000) to (22.252965 44.505931 3.6583650) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2100205 4.2100205 3.6583650 Created 296 atoms using lattice units in orthogonal box = (0.0000000 -44.505931 0.0000000) to (22.252965 44.505931 3.6583650) create_atoms CPU = 0.002 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2100205 4.2100205 3.6583650 Created 298 atoms using lattice units in orthogonal box = (0.0000000 -44.505931 0.0000000) to (22.252965 44.505931 3.6583650) create_atoms CPU = 0.001 seconds 298 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 = 7 25 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 = 594 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 = 7 25 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) = 4.518 | 4.518 | 4.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2234.1751 0 -2234.1751 69123.904 56 0 -2369.4747 0 -2369.4747 4822.9239 Loop time of 1.77075 on 1 procs for 56 steps with 594 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 = -2234.17505835722 -2369.47258176528 -2369.47466976683 Force two-norm initial, final = 362.04184 0.19817138 Force max component initial, final = 132.92062 0.044049452 Final line search alpha, max atom move = 1.0000000 0.044049452 Iterations, force evaluations = 56 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009469 | | | 0.53 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5156.00 ave 5156 max 5156 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: 79744.0 ave 79744 max 79744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79744 Ave neighs/atom = 134.24916 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 25 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -2369.4747 0 -2369.4747 4822.9239 7246.4083 516 0 -2407.7659 0 -2407.7659 807.98212 6958.2004 Loop time of 9.96439 on 1 procs for 460 steps with 594 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 = -2369.47466976683 -2407.76370925208 -2407.76591509832 Force two-norm initial, final = 79.489473 7.4903388 Force max component initial, final = 76.818706 4.5354754 Final line search alpha, max atom move = 0.00026478821 0.0012009404 Iterations, force evaluations = 460 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5226 | 9.5226 | 9.5226 | 0.0 | 95.57 Neigh | 0.18406 | 0.18406 | 0.18406 | 0.0 | 1.85 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1988 | | | 2.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4631.00 ave 4631 max 4631 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: 85512.0 ave 85512 max 85512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85512 Ave neighs/atom = 143.95960 Neighbor list builds = 16 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 = 7 20 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) = 4.650 | 4.650 | 4.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2407.7659 0 -2407.7659 807.98212 Loop time of 6.044e-06 on 1 procs for 0 steps with 594 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 | | 6.044e-06 | | |100.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4601.00 ave 4601 max 4601 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: 85192.0 ave 85192 max 85192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85192 Ave neighs/atom = 143.42088 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 = 7 20 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) = 4.650 | 4.650 | 4.650 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 -2407.7659 -2407.7659 24.391387 71.247573 4.0039658 807.98212 807.98212 913.66248 835.90791 674.37597 2.2102576 612.2744 Loop time of 7.197e-06 on 1 procs for 0 steps with 594 atoms 250.1% 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 | | 7.197e-06 | | |100.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4601.00 ave 4601 max 4601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42596.0 ave 42596 max 42596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85192.0 ave 85192 max 85192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85192 Ave neighs/atom = 143.42088 Neighbor list builds = 0 Dangerous builds = 0 594 -2407.76591509832 eV 2.21025755775286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26