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 -41.7706 0) to (29.5337 41.7706 5.10265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73042 6.23388 5.10265 Created 538 atoms create_atoms CPU = 0.000335217 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73042 6.23388 5.10265 Created 538 atoms create_atoms CPU = 0.000216961 secs 538 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 = 10 28 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 24 atoms, new total = 1052 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 = 10 28 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4407.0865 0 -4407.0865 1621.8452 93 0 -4440.3327 0 -4440.3327 -20262.026 Loop time of 0.263696 on 1 procs for 93 steps with 1052 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4407.08650286 -4440.32883153 -4440.33273292 Force two-norm initial, final = 42.1868 0.203706 Force max component initial, final = 15.0419 0.0393097 Final line search alpha, max atom move = 1 0.0393097 Iterations, force evaluations = 93 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25358 | 0.25358 | 0.25358 | 0.0 | 96.16 Neigh | 0.002147 | 0.002147 | 0.002147 | 0.0 | 0.81 Comm | 0.0044773 | 0.0044773 | 0.0044773 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003497 | | | 1.33 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4905 ave 4905 max 4905 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: 81540 ave 81540 max 81540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81540 Ave neighs/atom = 77.5095 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4440.3327 0 -4440.3327 -20262.026 12589.66 105 0 -4441.5795 0 -4441.5795 -5058.4169 12435.879 Loop time of 0.0218801 on 1 procs for 12 steps with 1052 atoms 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4440.33273292 -4441.57556989 -4441.57949006 Force two-norm initial, final = 224.796 1.76707 Force max component initial, final = 205.082 1.25797 Final line search alpha, max atom move = 0.000130858 0.000164616 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020369 | 0.020369 | 0.020369 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001168 | | | 5.34 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4947 ave 4947 max 4947 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: 81484 ave 81484 max 81484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81484 Ave neighs/atom = 77.4563 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 = 10 28 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) = 4.745 | 4.745 | 4.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4441.5795 0 -4441.5795 -5058.4169 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4947 ave 4947 max 4947 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: 81712 ave 81712 max 81712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81712 Ave neighs/atom = 77.673 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) = 4.745 | 4.745 | 4.745 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 -4441.5795 -4441.5795 29.194183 83.541156 5.0989373 -5058.4169 -5058.4169 -160.20767 -14878.966 -136.07748 2.4019655 930.51403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4947 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40856 ave 40856 max 40856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81712 ave 81712 max 81712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81712 Ave neighs/atom = 77.673 Neighbor list builds = 0 Dangerous builds = 0 1052 -4441.57949006062 eV 2.40196547554443 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