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 -33.9198 0) to (41.5395 33.9198 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74737 4.36074 4.68097 Created 844 atoms create_atoms CPU = 0.000490904 secs 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74737 4.36074 4.68097 Created 844 atoms create_atoms CPU = 0.000330925 secs 844 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 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1678 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 23 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6772.3046 0 -6772.3046 86534.011 153 0 -7188.5717 0 -7188.5717 -5322.4046 Loop time of 1.05526 on 1 procs for 153 steps with 1678 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6772.30464677 -7188.56592206 -7188.57170773 Force two-norm initial, final = 332.078 0.44189 Force max component initial, final = 48.2826 0.108058 Final line search alpha, max atom move = 0.760585 0.0821875 Iterations, force evaluations = 153 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 97.71 Neigh | 0.004662 | 0.004662 | 0.004662 | 0.0 | 0.44 Comm | 0.0093932 | 0.0093932 | 0.0093932 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01015 | | | 0.96 Nlocal: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160 ave 5160 max 5160 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: 110126 ave 110126 max 110126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110126 Ave neighs/atom = 65.6293 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -7188.5717 0 -7188.5717 -5322.4046 19786.627 156 0 -7188.6641 0 -7188.6641 -642.15161 19734.52 Loop time of 0.0230141 on 1 procs for 3 steps with 1678 atoms 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7188.57170773 -7188.66372847 -7188.66412061 Force two-norm initial, final = 96.5248 0.540203 Force max component initial, final = 76.5697 0.110738 Final line search alpha, max atom move = 0.000264882 2.93324e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022055 | 0.022055 | 0.022055 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007794 | | | 3.39 Nlocal: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189 ave 5189 max 5189 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: 110540 ave 110540 max 110540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110540 Ave neighs/atom = 65.876 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 23 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) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7188.6641 0 -7188.6641 -642.15161 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1678 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: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5198 ave 5198 max 5198 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: 110648 ave 110648 max 110648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110648 Ave neighs/atom = 65.9404 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) = 5.184 | 5.184 | 5.184 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 -7188.6641 -7188.6641 41.499893 67.839501 7.0096597 -642.15161 -642.15161 -5.0499922 -1924.5886 3.1837732 2.2218055 1514.694 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1678 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: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5198 ave 5198 max 5198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55324 ave 55324 max 55324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110648 ave 110648 max 110648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110648 Ave neighs/atom = 65.9404 Neighbor list builds = 0 Dangerous builds = 0 1678 -7188.66412060549 eV 2.22180553277602 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