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 -57.611989 0.0000000) to (35.279994 57.611989 8.9611274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6903216 5.5753538 5.9740849 Created 1487 atoms using lattice units in orthogonal box = (0.0000000 -57.611989 0.0000000) to (35.279994 57.611989 8.9611274) create_atoms CPU = 0.002 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6903216 5.5753538 5.9740849 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -57.611989 0.0000000) to (35.279994 57.611989 8.9611274) create_atoms CPU = 0.002 seconds 1493 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 = 10 32 3 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 5 atoms, new total = 2975 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 = 10 32 3 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) = 6.475 | 6.475 | 6.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11416.683 0 -11416.683 43353.025 1016 0 -12056.078 0 -12056.078 -69572.454 Loop time of 63.6958 on 1 procs for 1016 steps with 2975 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 = -11416.6834445681 -12056.067529193 -12056.0775927498 Force two-norm initial, final = 779.39093 0.30490419 Force max component initial, final = 144.56585 0.034087490 Final line search alpha, max atom move = 1.0000000 0.034087490 Iterations, force evaluations = 1016 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.701 | 62.701 | 62.701 | 0.0 | 98.44 Neigh | 0.60297 | 0.60297 | 0.60297 | 0.0 | 0.95 Comm | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2283 | | | 0.36 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9456.00 ave 9456 max 9456 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: 412432.0 ave 412432 max 412432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412432 Ave neighs/atom = 138.63261 Neighbor list builds = 22 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 = 10 32 3 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 : 1016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.476 | 6.476 | 6.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1016 0 -12056.078 0 -12056.078 -69572.454 36427.89 1070 0 -12148.517 0 -12148.517 -21.740545 34954.406 Loop time of 1.90274 on 1 procs for 54 steps with 2975 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 = -12056.0775927498 -12148.5140835079 -12148.5172218885 Force two-norm initial, final = 3366.8317 8.9882844 Force max component initial, final = 2632.8719 5.0517535 Final line search alpha, max atom move = 0.00014509126 0.00073296526 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.791 | 1.791 | 1.791 | 0.0 | 94.13 Neigh | 0.079686 | 0.079686 | 0.079686 | 0.0 | 4.19 Comm | 0.0048228 | 0.0048228 | 0.0048228 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02724 | | | 1.43 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9489.00 ave 9489 max 9489 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: 422442.0 ave 422442 max 422442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422442 Ave neighs/atom = 141.99731 Neighbor list builds = 3 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 = 10 31 3 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) = 6.613 | 6.613 | 6.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12148.517 0 -12148.517 -21.740545 Loop time of 1.889e-06 on 1 procs for 0 steps with 2975 atoms 211.8% 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 | | 1.889e-06 | | |100.00 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 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: 422906.0 ave 422906 max 422906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422906 Ave neighs/atom = 142.15328 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 = 10 31 3 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) = 6.613 | 6.613 | 6.613 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 -12148.517 -12148.517 33.76016 111.54309 9.2822823 -21.740545 -21.740545 111.89731 62.732694 -239.85164 2.2806789 4610.1594 Loop time of 2.561e-06 on 1 procs for 0 steps with 2975 atoms 234.3% 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 | | 2.561e-06 | | |100.00 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211453.0 ave 211453 max 211453 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422906.0 ave 422906 max 422906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422906 Ave neighs/atom = 142.15328 Neighbor list builds = 0 Dangerous builds = 0 2975 -12148.5172218885 eV 2.28067886816342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:06 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26