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 -40.9447 0) to (28.9502 40.9447 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54121 3.61251 4.05384 Created 409 atoms create_atoms CPU = 0.000225067 secs 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54121 3.61251 4.05384 Created 409 atoms create_atoms CPU = 0.000118017 secs 409 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 27 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 3 atoms, new total = 815 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 27 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3374.4673 0 -3374.4673 60830.32 36 0 -3497.1697 0 -3497.1697 -1206.6626 Loop time of 0.109937 on 1 procs for 36 steps with 815 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3374.46731751 -3497.16735072 -3497.1697211 Force two-norm initial, final = 171.013 0.289695 Force max component initial, final = 41.8306 0.130914 Final line search alpha, max atom move = 0.771292 0.100973 Iterations, force evaluations = 36 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10677 | 0.10677 | 0.10677 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001307 | | | 1.19 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 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: 53018 ave 53018 max 53018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53018 Ave neighs/atom = 65.0528 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3497.1697 0 -3497.1697 -1206.6626 9610.5081 38 0 -3497.1836 0 -3497.1836 945.0355 9598.9574 Loop time of 0.00625682 on 1 procs for 2 steps with 815 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 = -3497.1697211 -3497.18301023 -3497.18356456 Force two-norm initial, final = 24.1861 0.381381 Force max component initial, final = 23.4317 0.178477 Final line search alpha, max atom move = 0.000312013 5.56871e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0059071 | 0.0059071 | 0.0059071 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002484 | | | 3.97 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 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: 53124 ave 53124 max 53124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53124 Ave neighs/atom = 65.1828 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 27 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) = 4.685 | 4.685 | 4.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3497.1836 0 -3497.1836 945.0355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5190 ave 5190 max 5190 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: 53136 ave 53136 max 53136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53136 Ave neighs/atom = 65.1975 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) = 4.685 | 4.685 | 4.685 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 -3497.1836 -3497.1836 28.916503 81.889348 4.0536932 945.0355 945.0355 -16.910579 2870.1133 -18.096227 2.2285548 363.8971 Loop time of 9.53674e-07 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5190 ave 5190 max 5190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26568 ave 26568 max 26568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53136 ave 53136 max 53136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53136 Ave neighs/atom = 65.1975 Neighbor list builds = 0 Dangerous builds = 0 815 -3497.18356456399 eV 2.22855480481482 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