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 -40.901764 0.0000000) to (20.037690 40.901764 8.9611274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3433840 4.9082116 5.9740849 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -40.901764 0.0000000) to (20.037690 40.901764 8.9611274) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3433840 4.9082116 5.9740849 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -40.901764 0.0000000) to (20.037690 40.901764 8.9611274) create_atoms CPU = 0.001 seconds 612 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 = 6 23 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 0 atoms, new total = 1212 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 = 6 23 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3835.4298 0 -3835.4298 231492.37 604 0 -4905.5184 0 -4905.5184 -44167.685 Loop time of 15.5575 on 1 procs for 604 steps with 1212 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 = -3835.42976731651 -4905.51493161702 -4905.51841354994 Force two-norm initial, final = 1205.9962 0.27165258 Force max component initial, final = 117.92530 0.10240200 Final line search alpha, max atom move = 1.0000000 0.10240200 Iterations, force evaluations = 604 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.334 | 15.334 | 15.334 | 0.0 | 98.56 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.79 Comm | 0.049647 | 0.049647 | 0.049647 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05132 | | | 0.33 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5267.00 ave 5267 max 5267 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: 168804.0 ave 168804 max 168804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168804 Ave neighs/atom = 139.27723 Neighbor list builds = 11 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 = 6 23 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 : 604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 604 0 -4905.5184 0 -4905.5184 -44167.685 14688.665 665 0 -4935.3886 0 -4935.3886 -251.82133 14323.558 Loop time of 0.904175 on 1 procs for 61 steps with 1212 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 = -4905.51841354993 -4935.38532550581 -4935.38862205625 Force two-norm initial, final = 1053.2168 6.0753823 Force max component initial, final = 949.58194 3.5986883 Final line search alpha, max atom move = 7.2872449e-05 0.00026224523 Iterations, force evaluations = 61 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84301 | 0.84301 | 0.84301 | 0.0 | 93.24 Neigh | 0.043999 | 0.043999 | 0.043999 | 0.0 | 4.87 Comm | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01418 | | | 1.57 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5204.00 ave 5204 max 5204 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: 171304.0 ave 171304 max 171304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171304 Ave neighs/atom = 141.33993 Neighbor list builds = 4 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 = 6 22 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) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4935.3886 0 -4935.3886 -251.82133 Loop time of 1.84e-06 on 1 procs for 0 steps with 1212 atoms 163.0% 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 | | 1.84e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202.00 ave 5202 max 5202 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: 171298.0 ave 171298 max 171298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171298 Ave neighs/atom = 141.33498 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 = 6 22 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) = 5.144 | 5.144 | 5.144 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 -4935.3886 -4935.3886 19.851663 77.647451 9.2923767 -251.82133 -251.82133 -91.450873 -382.084 -281.92913 2.25081 2442.8547 Loop time of 1.693e-06 on 1 procs for 0 steps with 1212 atoms 177.2% 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 | | 1.693e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202.00 ave 5202 max 5202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85649.0 ave 85649 max 85649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171298.0 ave 171298 max 171298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171298 Ave neighs/atom = 141.33498 Neighbor list builds = 0 Dangerous builds = 0 1212 -4935.38862205624 eV 2.25081003482474 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26