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 -44.779 0) to (22.3881 44.779 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03719 4.03719 2.8665 Created 245 atoms create_atoms CPU = 0.000226974 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03719 4.03719 2.8665 Created 245 atoms create_atoms CPU = 8.60691e-05 secs 245 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 30 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 4 atoms, new total = 486 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 30 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2011.7555 0 -2011.7555 38424.114 38 0 -2090.198 0 -2090.198 -9257.0946 Loop time of 0.0916491 on 1 procs for 38 steps with 486 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2011.75548695 -2090.19602044 -2090.19800117 Force two-norm initial, final = 155.811 0.188678 Force max component initial, final = 55.4659 0.0487177 Final line search alpha, max atom move = 1 0.0487177 Iterations, force evaluations = 38 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088762 | 0.088762 | 0.088762 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001895 | 0.001895 | 0.001895 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009918 | | | 1.08 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4221 ave 4221 max 4221 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: 31472 ave 31472 max 31472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31472 Ave neighs/atom = 64.7572 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -2090.198 0 -2090.198 -9257.0946 5747.4263 42 0 -2090.2561 0 -2090.2561 -3325.9393 5727.5179 Loop time of 0.00808692 on 1 procs for 4 steps with 486 atoms 123.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2090.19800117 -2090.25449638 -2090.25613714 Force two-norm initial, final = 37.2296 2.96784 Force max component initial, final = 31.6881 2.7087 Final line search alpha, max atom move = 0.000219673 0.000595028 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007478 | 0.007478 | 0.007478 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004606 | | | 5.70 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 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: 31598 ave 31598 max 31598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31598 Ave neighs/atom = 65.0165 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 30 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2090.2561 0 -2090.2561 -3325.9393 Loop time of 1.19209e-06 on 1 procs for 0 steps with 486 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 | | 1.192e-06 | | |100.00 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4161 ave 4161 max 4161 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: 31622 ave 31622 max 31622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31622 Ave neighs/atom = 65.0658 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) = 4.615 | 4.615 | 4.615 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 -2090.2561 -2090.2561 22.383587 89.558052 2.8571441 -3325.9393 -3325.9393 -332.95374 -8889.6234 -755.24084 2.2362927 90.646337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 486 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: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4161 ave 4161 max 4161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15811 ave 15811 max 15811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31622 ave 31622 max 31622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31622 Ave neighs/atom = 65.0658 Neighbor list builds = 0 Dangerous builds = 0 486 -2090.25613713904 eV 2.23629272793139 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