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 -46.9295 0) to (33.1821 46.9295 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95256 4.55258 4.05384 Created 538 atoms create_atoms CPU = 0.000329971 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95256 4.55258 4.05384 Created 538 atoms create_atoms CPU = 0.000239134 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 = 11 31 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 8 atoms, new total = 1068 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 31 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4477.4511 0 -4477.4511 31694.667 29 0 -4592.9437 0 -4592.9437 -6020.3162 Loop time of 0.100326 on 1 procs for 29 steps with 1068 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4477.45108322 -4592.94103689 -4592.94373947 Force two-norm initial, final = 168.706 0.364849 Force max component initial, final = 45.0037 0.171141 Final line search alpha, max atom move = 0.804119 0.137618 Iterations, force evaluations = 29 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097749 | 0.097749 | 0.097749 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001513 | 0.001513 | 0.001513 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 1.06 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 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: 69072 ave 69072 max 69072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69072 Ave neighs/atom = 64.6742 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4592.9437 0 -4592.9437 -6020.3162 12625.457 32 0 -4593.0081 0 -4593.0081 -1128.3358 12590.494 Loop time of 0.013037 on 1 procs for 3 steps with 1068 atoms 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4592.94373947 -4593.00809416 -4593.00811746 Force two-norm initial, final = 65.2044 0.410358 Force max component initial, final = 50.2984 0.171966 Final line search alpha, max atom move = 0.0017311 0.00029769 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012337 | 0.012337 | 0.012337 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005093 | | | 3.91 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 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: 69232 ave 69232 max 69232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69232 Ave neighs/atom = 64.824 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 31 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) = 4.75 | 4.75 | 4.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4593.0081 0 -4593.0081 -1128.3358 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 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: 69240 ave 69240 max 69240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69240 Ave neighs/atom = 64.8315 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) = 4.75 | 4.75 | 4.75 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 -4593.0081 -4593.0081 33.129975 93.858984 4.0489818 -1128.3358 -1128.3358 15.310557 -3383.2027 -17.115268 2.2291993 421.69047 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34620 ave 34620 max 34620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69240 ave 69240 max 69240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69240 Ave neighs/atom = 64.8315 Neighbor list builds = 0 Dangerous builds = 0 1068 -4593.00811745949 eV 2.2291993133018 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