diff --git a/examples/lj_forces.jl b/examples/lj_forces.jl index 63c0dd6..aaf62eb 100644 --- a/examples/lj_forces.jl +++ b/examples/lj_forces.jl @@ -42,5 +42,5 @@ command(lmp, "compute pot_e all pe") command(lmp, "run 0") # extract output -forces = gather(lmp, "f") -energies = gather(lmp, "pot_e") +forces = gather(lmp, "f", Float64) +energies = extract_compute(lmp, "pot_e", LAMMPS.API.LMP_STYLE_GLOBAL, LAMMPS.API.LMP_TYPE_SCALAR) \ No newline at end of file diff --git a/examples/snap.jl b/examples/snap.jl index ef94ba9..46c086a 100644 --- a/examples/snap.jl +++ b/examples/snap.jl @@ -40,7 +40,7 @@ function run_snap(lmp, path, rcut, twojmax) """) ## Extract bispectrum - bs = gather(lmp, "SNA", Float64) + bs = gather(lmp, "c_SNA", Float64) return bs end