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 -43.7497 0) to (35.7185 43.7497 8.83804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10265 5.05907 5.89203 Created 1184 atoms create_atoms CPU = 0.000374079 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10265 5.05907 5.89203 Created 1184 atoms create_atoms CPU = 0.000291109 secs 1184 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 29 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 40 atoms, new total = 2328 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 29 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9616.6953 0 -9616.6953 28981.895 62 0 -9799.0046 0 -9799.0046 -8247.6007 Loop time of 0.45708 on 1 procs for 62 steps with 2328 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 = -9616.69529667 -9798.99749993 -9799.00462768 Force two-norm initial, final = 199.876 0.598087 Force max component initial, final = 31.6864 0.0749806 Final line search alpha, max atom move = 0.377927 0.0283372 Iterations, force evaluations = 62 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44706 | 0.44706 | 0.44706 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045669 | 0.0045669 | 0.0045669 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005452 | | | 1.19 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 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: 180192 ave 180192 max 180192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180192 Ave neighs/atom = 77.4021 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -9799.0046 0 -9799.0046 -8247.6007 27621.983 66 0 -9799.2172 0 -9799.2172 -3182.7986 27515.753 Loop time of 0.033659 on 1 procs for 4 steps with 2328 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9799.00462768 -9799.21568868 -9799.21721171 Force two-norm initial, final = 144.026 0.703486 Force max component initial, final = 120.266 0.0905463 Final line search alpha, max atom move = 0.00010196 9.23209e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032088 | 0.032088 | 0.032088 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001301 | | | 3.86 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6251 ave 6251 max 6251 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: 180912 ave 180912 max 180912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180912 Ave neighs/atom = 77.7113 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 29 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) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9799.2172 0 -9799.2172 -3182.7986 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6251 ave 6251 max 6251 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: 180960 ave 180960 max 180960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180960 Ave neighs/atom = 77.732 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) = 5.264 | 5.264 | 5.264 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 -9799.2172 -9799.2172 35.615718 87.499395 8.8294703 -3182.7986 -3182.7986 0.14588717 -9543.2746 -5.2671782 2.2478978 1502.0599 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6251 ave 6251 max 6251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90480 ave 90480 max 90480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180960 ave 180960 max 180960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180960 Ave neighs/atom = 77.732 Neighbor list builds = 0 Dangerous builds = 0 2328 -9799.21721170882 eV 2.24789778530242 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