LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.60812 3.60812 3.60812 Created orthogonal box = (0 -56.8243 0) to (34.7954 56.8243 8.83804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61216 5.49878 5.89203 Created 1491 atoms create_atoms CPU = 0.000675917 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61216 5.49878 5.89203 Created 1491 atoms create_atoms CPU = 0.000542164 secs 1491 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 38 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12312.5 0 -12312.5 17513.985 80 0 -12458.182 0 -12458.182 -6712.4653 Loop time of 0.815476 on 1 procs for 80 steps with 2952 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12312.4997205 -12458.1738718 -12458.1824731 Force two-norm initial, final = 179.81 0.283908 Force max component initial, final = 24.1368 0.0439476 Final line search alpha, max atom move = 0.784496 0.0344767 Iterations, force evaluations = 80 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 96.87 Neigh | 0.0089629 | 0.0089629 | 0.0089629 | 0.0 | 1.10 Comm | 0.0073488 | 0.0073488 | 0.0073488 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009178 | | | 1.13 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229400 ave 229400 max 229400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229400 Ave neighs/atom = 77.71 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -12458.182 0 -12458.182 -6712.4653 34949.601 82 0 -12458.265 0 -12458.265 -3825.573 34872.758 Loop time of 0.0157301 on 1 procs for 2 steps with 2952 atoms 127.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12458.1824731 -12458.2612957 -12458.2654729 Force two-norm initial, final = 105.017 4.12379 Force max component initial, final = 84.8259 3.8054 Final line search alpha, max atom move = 4.67956e-05 0.000178076 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015044 | 0.015044 | 0.015044 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005393 | | | 3.43 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7703 ave 7703 max 7703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229740 ave 229740 max 229740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229740 Ave neighs/atom = 77.8252 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.749 | 5.749 | 5.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12458.265 0 -12458.265 -3825.573 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7703 ave 7703 max 7703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229822 ave 229822 max 229822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229822 Ave neighs/atom = 77.853 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.749 | 5.749 | 5.749 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 -12458.265 -12458.265 34.765422 113.64857 8.826221 -3825.573 -3825.573 174.68256 -11579.916 -71.485968 2.2570984 1092.5975 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7703 ave 7703 max 7703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114911 ave 114911 max 114911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229822 ave 229822 max 229822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229822 Ave neighs/atom = 77.853 Neighbor list builds = 0 Dangerous builds = 0 2952 -12458.2654728705 eV 2.25709837460409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26