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 -33.4317 0) to (11.8189 33.4317 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8666 4.91601 4.05384 Created 138 atoms create_atoms CPU = 0.000254869 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8666 4.91601 4.05384 Created 138 atoms create_atoms CPU = 0.000128984 secs 138 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 = 4 22 2 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 = 272 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 = 4 22 2 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1087.0189 0 -1087.0189 82289.832 39 0 -1166.0198 0 -1166.0198 -132.50024 Loop time of 0.0457289 on 1 procs for 39 steps with 272 atoms 109.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1087.01894932 -1166.01904281 -1166.01979703 Force two-norm initial, final = 149.918 0.339529 Force max component initial, final = 45.8428 0.15319 Final line search alpha, max atom move = 1 0.15319 Iterations, force evaluations = 39 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044196 | 0.044196 | 0.044196 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005143 | | | 1.12 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 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: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 65.3529 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1166.0198 0 -1166.0198 -132.50024 3203.5531 40 0 -1166.0206 0 -1166.0206 -714.77623 3204.617 Loop time of 0.00167108 on 1 procs for 1 steps with 272 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1166.01979703 -1166.01979703 -1166.02061244 Force two-norm initial, final = 2.86783 1.01923 Force max component initial, final = 2.66748 0.884529 Final line search alpha, max atom move = 0.000374885 0.000331597 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.011e-05 | | | 4.79 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 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: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 65.4853 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 = 4 22 2 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1166.0206 0 -1166.0206 -714.77623 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 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: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 65.4853 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) = 4.557 | 4.557 | 4.557 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 -1166.0206 -1166.0206 11.825151 66.863424 4.0530394 -714.77623 -714.77623 -189.83706 -1512.351 -442.14058 2.2294642 201.0499 Loop time of 1.90735e-06 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8906 ave 8906 max 8906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 65.4853 Neighbor list builds = 0 Dangerous builds = 0 272 -1166.02061243936 eV 2.2294641978255 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