diff --git a/stacks/pinot-noir/definitions_stack.yaml b/stacks/pinot-noir/definitions_stack.yaml index ca7fec836b249183359c71222bb02448a8842e6f..8e2fd46d600ef33300d646ae5cead6b5fe04aec2 100644 --- a/stacks/pinot-noir/definitions_stack.yaml +++ b/stacks/pinot-noir/definitions_stack.yaml @@ -250,6 +250,7 @@ definitions: - gcc_mpi_blas_python_codes: - adios2 + - amber@24 +mpi +plumed +openmp - boost ++mpi - cgal - cp2k ++mpi +plumed +openmp smm=blas diff --git a/stacks/pinot-noir/packages_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml index a7c6f47a0b6ed4d74e616f6ade4e7d942d2d3784..8bb04980cbd6b3ba1e8a18b2791832c7aee3c209 100644 --- a/stacks/pinot-noir/packages_acc_cuda.yaml +++ b/stacks/pinot-noir/packages_acc_cuda.yaml @@ -13,6 +13,9 @@ packages: when: '%nvhpc' # --------------------------------------------------------------------------- + amber: + require: ['+nccl'] + cuda: prefer: - spec: "^gcc-runtime@{gcc_version} target={target}"