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 -32.9364 0) to (23.2876 32.9364 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93978 4.49094 4.05384 Created 266 atoms create_atoms CPU = 0.0002141 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93978 4.49094 4.05384 Created 266 atoms create_atoms CPU = 9.98974e-05 secs 266 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 = 8 22 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 528 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 = 8 22 2 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2135.2388 0 -2135.2388 83529.514 27 0 -2265.7797 0 -2265.7797 981.79776 Loop time of 0.0492642 on 1 procs for 27 steps with 528 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2135.23879256 -2265.77766851 -2265.77966535 Force two-norm initial, final = 214.424 0.254696 Force max component initial, final = 61.2371 0.0634005 Final line search alpha, max atom move = 0.816799 0.0517855 Iterations, force evaluations = 27 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047805 | 0.047805 | 0.047805 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005698 | | | 1.16 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 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: 34496 ave 34496 max 34496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34496 Ave neighs/atom = 65.3333 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -2265.7797 0 -2265.7797 981.79776 6218.6699 29 0 -2265.7901 0 -2265.7901 2946.2727 6211.8053 Loop time of 0.00387383 on 1 procs for 2 steps with 528 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 = -2265.77966535 -2265.78913406 -2265.7900937 Force two-norm initial, final = 16.3847 0.257745 Force max component initial, final = 16.2356 0.0544225 Final line search alpha, max atom move = 0.000323308 1.75953e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0036299 | 0.0036299 | 0.0036299 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001757 | | | 4.54 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 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: 34540 ave 34540 max 34540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34540 Ave neighs/atom = 65.4167 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 = 8 22 2 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) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2265.7901 0 -2265.7901 2946.2727 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 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: 34568 ave 34568 max 34568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34568 Ave neighs/atom = 65.4697 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) = 4.611 | 4.611 | 4.611 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 -2265.7901 -2265.7901 23.257118 65.872885 4.0546676 2946.2727 2946.2727 -7.1724895 8855.2212 -9.2305477 2.2305577 344.92449 Loop time of 2.14577e-06 on 1 procs for 0 steps with 528 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 | | 2.146e-06 | | |100.00 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34568 ave 34568 max 34568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34568 Ave neighs/atom = 65.4697 Neighbor list builds = 0 Dangerous builds = 0 528 -2265.79009370349 eV 2.23055771770482 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