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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -28.6679 0) to (2.8665 28.6679 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created 21 atoms create_atoms CPU = 0.000161886 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created 21 atoms create_atoms CPU = 1.28746e-05 secs 21 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 = 1 19 1 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 2 atoms, new total = 40 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 = 1 19 1 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) = 4.383 | 4.383 | 4.383 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -172.63989 0 -172.63989 -175.9988 1 0 -172.63997 0 -172.63997 -174.53117 Loop time of 0.000403881 on 1 procs for 1 steps with 40 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -172.63989456 -172.63989456 -172.639967944 Force two-norm initial, final = 0.0442425 0.0131995 Force max component initial, final = 0.0305327 0.00809519 Final line search alpha, max atom move = 1 0.00809519 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 80.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 10.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.338e-05 | | | 8.26 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.383 | 4.383 | 4.383 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -172.63997 0 -172.63997 -174.53117 471.11746 2 0 -172.63997 0 -172.63997 -42.291605 471.08152 Loop time of 0.000469208 on 1 procs for 1 steps with 40 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -172.639967944 -172.639967944 -172.639969575 Force two-norm initial, final = 0.0589731 0.0134645 Force max component initial, final = 0.0406423 0.00803128 Final line search alpha, max atom move = 0.0246049 0.000197609 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 81.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.08e-05 | | | 12.96 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 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 = 1 19 1 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) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -172.63997 0 -172.63997 -42.291605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 40 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 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) = 4.521 | 4.521 | 4.521 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 -172.63997 -172.63997 2.8663905 57.33573 2.8663905 -42.291605 -42.291605 7.3802485 -141.63531 7.3802485 2.4823986 1.538884e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 40 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 40 -172.639969574828 eV 2.48239856734259 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