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 -48.9856 0) to (24.4914 48.9856 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.69048 3.69048 2.8665 Created 293 atoms create_atoms CPU = 0.00026083 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.69048 3.69048 2.8665 Created 293 atoms create_atoms CPU = 9.48906e-05 secs 293 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 = 9 33 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 6 atoms, new total = 580 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 = 9 33 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2462.2678 0 -2462.2678 19803.537 35 0 -2490.311 0 -2490.311 -7070.1614 Loop time of 0.0716281 on 1 procs for 35 steps with 580 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2462.26780033 -2490.30937787 -2490.31102964 Force two-norm initial, final = 72.9712 0.31395 Force max component initial, final = 25.843 0.0992865 Final line search alpha, max atom move = 0.440281 0.0437139 Iterations, force evaluations = 35 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069255 | 0.069255 | 0.069255 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008759 | | | 1.22 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 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: 37376 ave 37376 max 37376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37376 Ave neighs/atom = 64.4414 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -2490.311 0 -2490.311 -7070.1614 6878.0297 38 0 -2490.3663 0 -2490.3663 -934.79207 6853.4244 Loop time of 0.00568295 on 1 procs for 3 steps with 580 atoms 176.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2490.31102964 -2490.36498658 -2490.36634842 Force two-norm initial, final = 42.2788 0.404604 Force max component initial, final = 32.138 0.171582 Final line search alpha, max atom move = 0.000362351 6.21727e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005296 | 0.005296 | 0.005296 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002775 | | | 4.88 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 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: 37490 ave 37490 max 37490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37490 Ave neighs/atom = 64.6379 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 = 9 33 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) = 4.64 | 4.64 | 4.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2490.3663 0 -2490.3663 -934.79207 Loop time of 0 on 1 procs for 0 steps with 580 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 | | 0 | | | 0.00 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 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: 37502 ave 37502 max 37502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37502 Ave neighs/atom = 64.6586 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) = 4.64 | 4.64 | 4.64 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 -2490.3663 -2490.3663 24.46586 97.971276 2.8592252 -934.79207 -934.79207 -40.0701 -2736.3733 -27.932848 2.2345332 275.97311 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18751 ave 18751 max 18751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37502 ave 37502 max 37502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37502 Ave neighs/atom = 64.6586 Neighbor list builds = 0 Dangerous builds = 0 580 -2490.36634842273 eV 2.23453322098189 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