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 -38.3584 0) to (38.3548 38.3584 3.60812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09135 5.09135 3.60812 Created 453 atoms create_atoms CPU = 0.000289917 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09135 5.09135 3.60812 Created 453 atoms create_atoms CPU = 0.000150919 secs 453 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 = 13 26 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 14 atoms, new total = 892 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 = 13 26 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3718.4145 0 -3718.4145 9285.9601 58 0 -3763.8195 0 -3763.8195 -14648.499 Loop time of 0.154416 on 1 procs for 58 steps with 892 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3718.41450235 -3763.81610849 -3763.81952681 Force two-norm initial, final = 73.0024 0.548344 Force max component initial, final = 20.5377 0.231006 Final line search alpha, max atom move = 0.736564 0.170151 Iterations, force evaluations = 58 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15007 | 0.15007 | 0.15007 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001905 | | | 1.23 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 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: 68756 ave 68756 max 68756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68756 Ave neighs/atom = 77.0807 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -3763.8195 0 -3763.8195 -14648.499 10616.735 62 0 -3764.0039 0 -3764.0039 -6540.9831 10551.664 Loop time of 0.0122421 on 1 procs for 4 steps with 892 atoms 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3763.81952681 -3764.00162003 -3764.00391308 Force two-norm initial, final = 87.4979 3.8008 Force max component initial, final = 62.3091 3.4858 Final line search alpha, max atom move = 0.000175455 0.000611602 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011529 | 0.011529 | 0.011529 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005534 | | | 4.52 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4564 ave 4564 max 4564 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: 69336 ave 69336 max 69336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69336 Ave neighs/atom = 77.7309 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 = 13 26 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) = 4.687 | 4.687 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3764.0039 0 -3764.0039 -6540.9831 Loop time of 9.53674e-07 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4568 ave 4568 max 4568 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: 69376 ave 69376 max 69376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69376 Ave neighs/atom = 77.7758 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) = 4.687 | 4.687 | 4.687 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 -3764.0039 -3764.0039 38.261181 76.716828 3.5947771 -6540.9831 -6540.9831 527.9962 -20341.704 190.75809 2.2349749 159.46501 Loop time of 9.53674e-07 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4568 ave 4568 max 4568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34688 ave 34688 max 34688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69376 ave 69376 max 69376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69376 Ave neighs/atom = 77.7758 Neighbor list builds = 0 Dangerous builds = 0 892 -3764.00391308005 eV 2.23497494026048 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