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 -72.3461 0) to (41.767 72.3461 6.24944) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61049 5.75861 6.24944 Created 1610 atoms create_atoms CPU = 0.00110006 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61049 5.75861 6.24944 Created 1610 atoms create_atoms CPU = 0.00103092 secs 1610 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 = 14 48 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 28 atoms, new total = 3192 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 = 14 48 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) = 5.764 | 5.764 | 5.764 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13366.963 0 -13366.963 9531.2605 78 0 -13466.509 0 -13466.509 -7221.0536 Loop time of 0.910444 on 1 procs for 78 steps with 3192 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 = -13366.9634283 -13466.4963849 -13466.508562 Force two-norm initial, final = 135.154 0.538095 Force max component initial, final = 30.5821 0.141319 Final line search alpha, max atom move = 0.707566 0.0999924 Iterations, force evaluations = 78 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88647 | 0.88647 | 0.88647 | 0.0 | 97.37 Neigh | 0.006675 | 0.006675 | 0.006675 | 0.0 | 0.73 Comm | 0.0080228 | 0.0080228 | 0.0080228 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009274 | | | 1.02 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8795 ave 8795 max 8795 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: 248204 ave 248204 max 248204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248204 Ave neighs/atom = 77.7581 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.771 | 5.771 | 5.771 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -13466.509 0 -13466.509 -7221.0536 37767.602 81 0 -13466.646 0 -13466.646 -3713.3575 37666.79 Loop time of 0.0397761 on 1 procs for 3 steps with 3192 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 = -13466.508562 -13466.6454135 -13466.6458108 Force two-norm initial, final = 142.16 0.560664 Force max component initial, final = 110.779 0.12491 Final line search alpha, max atom move = 0.000210244 2.62615e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037985 | 0.037985 | 0.037985 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001431 | | | 3.60 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 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: 248348 ave 248348 max 248348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248348 Ave neighs/atom = 77.8033 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 = 14 48 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) = 5.909 | 5.909 | 5.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13466.646 0 -13466.646 -3713.3575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 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: 248400 ave 248400 max 248400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248400 Ave neighs/atom = 77.8195 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) = 5.909 | 5.909 | 5.909 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 -13466.646 -13466.646 41.698458 144.69224 6.2430005 -3713.3575 -3713.3575 -2.0006427 -11133.865 -4.2070973 2.2261116 1091.7657 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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 | | 1.907e-06 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124200 ave 124200 max 124200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248400 ave 248400 max 248400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248400 Ave neighs/atom = 77.8195 Neighbor list builds = 0 Dangerous builds = 0 3192 -13466.6458107935 eV 2.22611156731177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26