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 3.328125931322575*${_u_distance} variable lattice_constant_converted equal 3.328125931322575*1 variable xmin_converted equal 0.0*${_u_distance} variable xmin_converted equal 0.0*1 variable xmax_converted equal 3.328125931322575*${_u_distance} variable xmax_converted equal 3.328125931322575*1 variable ymin_converted equal -33.28458743915708*${_u_distance} variable ymin_converted equal -33.28458743915708*1 variable ymax_converted equal 33.28458743915708*${_u_distance} variable ymax_converted equal 33.28458743915708*1 variable zmin_converted equal 0.0*${_u_distance} variable zmin_converted equal 0.0*1 variable zmax_converted equal 3.328125931322575*${_u_distance} variable zmax_converted equal 3.328125931322575*1 lattice fcc ${lattice_constant_converted} lattice fcc 3.32812593132258 Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 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 3.32812593132258 ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 3.32812593132258 -33.2845874391571 ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 3.32812593132258 -33.2845874391571 33.2845874391571 ${zmin_converted} ${zmax_converted} units box region whole block 0 3.32812593132258 -33.2845874391571 33.2845874391571 0 ${zmax_converted} units box region whole block 0 3.32812593132258 -33.2845874391571 33.2845874391571 0 3.32812593132258 units box create_box 2 whole Created orthogonal box = (0 -33.2846 0) to (3.32813 33.2846 3.32813) 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 33.2845874391571 INF INF units box lattice fcc ${lattice_constant_converted} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 lattice fcc 3.32812593132258 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 create_atoms 1 region upper Created 42 atoms create_atoms CPU = 0.000120878 secs group upper type 1 42 atoms in group upper mass 1 26.981538*${_u_mass} mass 1 26.981538*1 displace_atoms upper move 0.0 0 0.0 units lattice region lower block INF INF ${ymin_converted} 0.0 INF INF units box region lower block INF INF -33.2845874391571 0.0 INF INF units box lattice fcc ${lattice_constant_converted} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 lattice fcc 3.32812593132258 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 create_atoms 2 region lower Created 42 atoms create_atoms CPU = 1.38283e-05 secs group lower type 2 42 atoms in group lower displace_atoms lower move -0.0 0 -0.0 units lattice mass 2 26.981538*${_u_mass} mass 2 26.981538*1 pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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*3.32812593132258 delete_atoms overlap ${delete_distance} all all delete_atoms overlap 1.66406296566129 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:90) Last command: delete_atoms overlap ${delete_distance} all all