LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # The units we assume we'll use. The kim-lammps-preprocessor # may swap this line out if running against a Simulator Model # whose units are not 'metal' units metal # Variables that can be adjusted by kim-lammps-preprocessor# to switch unit sets for Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_pressure equal 1.0 dimension 3 boundary p p p # This line may be swapped out by kim-lammps-preprocessor if # running against a Simulator Model whose atom_style is not # 'atomic' atom_style atomic # Adjust input variables for possible units changes with Simulator Models variable lattice_constant_converted equal 4.032082748413087*${_u_distance} variable lattice_constant_converted equal 4.032082748413087*1 variable xmin_converted equal 0.0*${_u_distance} variable xmin_converted equal 0.0*1 variable xmax_converted equal 56.592978222920344*${_u_distance} variable xmax_converted equal 56.592978222920344*1 variable ymin_converted equal -56.59701030566876*${_u_distance} variable ymin_converted equal -56.59701030566876*1 variable ymax_converted equal 56.59701030566876*${_u_distance} variable ymax_converted equal 56.59701030566876*1 variable zmin_converted equal 0.0*${_u_distance} variable zmin_converted equal 0.0*1 variable zmax_converted equal 4.032082748413087*${_u_distance} variable zmax_converted equal 4.032082748413087*1 lattice fcc ${lattice_constant_converted} lattice fcc 4.03208274841309 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region whole block ${xmin_converted} ${xmax_converted} ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 ${xmax_converted} ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 56.5929782229203 ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 56.5929782229203 -56.5970103056688 ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 56.5929782229203 -56.5970103056688 56.5970103056688 ${zmin_converted} ${zmax_converted} units box region whole block 0 56.5929782229203 -56.5970103056688 56.5970103056688 0 ${zmax_converted} units box region whole block 0 56.5929782229203 -56.5970103056688 56.5970103056688 0 4.03208274841309 units box create_box 2 whole Created orthogonal box = (0 -56.597 0) to (56.593 56.597 4.03208) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 ${ymax_converted} INF INF units box region upper block INF INF 0.0 56.5970103056688 INF INF units box lattice fcc ${lattice_constant_converted} orient x 14 -1 0 orient y 1 14 0 orient z 0 0 1 lattice fcc 4.03208274841309 orient x 14 -1 0 orient y 1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.30911 4.30911 4.03208 create_atoms 1 region upper Created 790 atoms create_atoms CPU = 0.000283003 secs group upper type 1 790 atoms in group upper mass 1 26.981538*${_u_mass} mass 1 26.981538*1 displace_atoms upper move 0.7017834423809101 0 0.0 units lattice region lower block INF INF ${ymin_converted} 0.0 INF INF units box region lower block INF INF -56.5970103056688 0.0 INF INF units box lattice fcc ${lattice_constant_converted} orient x 14 1 0 orient y -1 14 0 orient z 0 0 1 lattice fcc 4.03208274841309 orient x 14 1 0 orient y -1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.30911 4.30911 4.03208 create_atoms 2 region lower Created 790 atoms create_atoms CPU = 0.000149012 secs group lower type 2 790 atoms in group lower displace_atoms lower move -0.7017834423809101 0 -0.0 units lattice mass 2 26.981538*${_u_mass} mass 2 26.981538*1 pair_style kim EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 pair_coeff * * Al Al variable neigh_skin_converted equal 2.0*${_u_distance} variable neigh_skin_converted equal 2.0*1 neighbor ${neigh_skin_converted} bin neighbor 2 bin neigh_modify delay 10 check yes variable delete_distance equal 0.5*${lattice_constant_converted} variable delete_distance equal 0.5*4.03208274841309 delete_atoms overlap ${delete_distance} all all delete_atoms overlap 2.01604137420654 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 15 30 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1572 min_style cg minimize 1e-15 1e-15 5000 10000 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 15 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard ERROR: KIM Compute returned error (src/KIM/pair_kim.cpp:240) Last command: minimize 1e-15 1e-15 5000 10000