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 -43.2861 0) to (30.6058 43.2861 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8325 4.9358 4.05384 Created 458 atoms create_atoms CPU = 0.000441074 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8325 4.9358 4.05384 Created 458 atoms create_atoms CPU = 0.000329971 secs 458 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 29 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 5 atoms, new total = 911 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 29 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) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3732.9654 0 -3732.9654 54935.396 31 0 -3910.3961 0 -3910.3961 -1011.8903 Loop time of 0.126577 on 1 procs for 31 steps with 911 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3732.96538947 -3910.39304052 -3910.39612784 Force two-norm initial, final = 258.83 0.30899 Force max component initial, final = 77.9829 0.110966 Final line search alpha, max atom move = 0.722129 0.0801316 Iterations, force evaluations = 31 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12348 | 0.12348 | 0.12348 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001268 | | | 1.00 Nlocal: 911 ave 911 max 911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4893 ave 4893 max 4893 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: 59144 ave 59144 max 59144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59144 Ave neighs/atom = 64.9221 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3910.3961 0 -3910.3961 -1011.8903 10741.115 32 0 -3910.3987 0 -3910.3987 -1.632245 10734.812 Loop time of 0.00690484 on 1 procs for 1 steps with 911 atoms 144.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3910.39612784 -3910.39612784 -3910.3987043 Force two-norm initial, final = 11.6783 2.21825 Force max component initial, final = 10.569 1.99357 Final line search alpha, max atom move = 9.46166e-05 0.000188625 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.006577 | 0.006577 | 0.006577 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002398 | | | 3.47 Nlocal: 911 ave 911 max 911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 59264 ave 59264 max 59264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59264 Ave neighs/atom = 65.0538 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 29 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) = 4.7 | 4.7 | 4.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3910.3987 0 -3910.3987 -1.632245 Loop time of 9.53674e-07 on 1 procs for 0 steps with 911 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: 911 ave 911 max 911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 59264 ave 59264 max 59264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59264 Ave neighs/atom = 65.0538 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) = 4.7 | 4.7 | 4.7 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 -3910.3987 -3910.3987 30.600108 86.572131 4.0522236 -1.632245 -1.632245 297.4863 -164.75376 -137.62928 2.2211442 472.06643 Loop time of 1.90735e-06 on 1 procs for 0 steps with 911 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: 911 ave 911 max 911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29632 ave 29632 max 29632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59264 ave 59264 max 59264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59264 Ave neighs/atom = 65.0538 Neighbor list builds = 0 Dangerous builds = 0 911 -3910.39870430307 eV 2.22114417760072 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