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 -36.7993 0) to (31.866 36.7993 6.24944) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71954 5.66088 6.24944 Created 629 atoms create_atoms CPU = 0.000463963 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71954 5.66088 6.24944 Created 629 atoms create_atoms CPU = 0.000343084 secs 629 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 = 11 25 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 29 atoms, new total = 1229 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 = 11 25 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) = 4.64 | 4.64 | 4.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5013.6551 0 -5013.6551 23834.628 101 0 -5170.2244 0 -5170.2244 -13692.417 Loop time of 0.401647 on 1 procs for 101 steps with 1229 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5013.65505345 -5170.21962207 -5170.22444068 Force two-norm initial, final = 119.497 0.299347 Force max component initial, final = 28.0294 0.0878576 Final line search alpha, max atom move = 0.68366 0.0600647 Iterations, force evaluations = 101 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38951 | 0.38951 | 0.38951 | 0.0 | 96.98 Neigh | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.56 Comm | 0.0049088 | 0.0049088 | 0.0049088 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004957 | | | 1.23 Nlocal: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 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: 94876 ave 94876 max 94876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94876 Ave neighs/atom = 77.1977 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.64 | 4.64 | 4.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -5170.2244 0 -5170.2244 -13692.417 14656.791 105 0 -5170.4126 0 -5170.4126 -7091.9052 14584.576 Loop time of 0.015065 on 1 procs for 4 steps with 1229 atoms 132.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5170.22444068 -5170.41030128 -5170.41257315 Force two-norm initial, final = 102.336 2.70144 Force max component initial, final = 86.5553 2.56295 Final line search alpha, max atom move = 0.000108685 0.000278555 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014252 | 0.014252 | 0.014252 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006561 | | | 4.36 Nlocal: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 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: 94838 ave 94838 max 94838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94838 Ave neighs/atom = 77.1668 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 = 11 25 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) = 4.778 | 4.778 | 4.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5170.4126 0 -5170.4126 -7091.9052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1229 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: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 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: 94942 ave 94942 max 94942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94942 Ave neighs/atom = 77.2514 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) = 4.778 | 4.778 | 4.778 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 -5170.4126 -5170.4126 31.755691 73.598645 6.2402562 -7091.9052 -7091.9052 68.432252 -21625.284 281.13659 2.2356625 1042.4849 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1229 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: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47471 ave 47471 max 47471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94942 ave 94942 max 94942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94942 Ave neighs/atom = 77.2514 Neighbor list builds = 0 Dangerous builds = 0 1229 -5170.41257314923 eV 2.23566247664 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