diff --git a/stacks/pinot-noir/definitions_stack.yaml b/stacks/pinot-noir/definitions_stack.yaml index ca7fec836b249183359c71222bb02448a8842e6f..bc7b76edab0ed253efd1e670842b5af0e604700c 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 +mpi +plumed +openmp - boost ++mpi - cgal - cp2k ++mpi +plumed +openmp smm=blas diff --git a/stacks/pinot-noir/packages_kuma-h100.yaml b/stacks/pinot-noir/packages_kuma-h100.yaml index 465a45a3cd32ca9c269dc09bb633802d20aadfbe..a1c8a727c9267c2888c41a23e26ea0b56416b1dd 100644 --- a/stacks/pinot-noir/packages_kuma-h100.yaml +++ b/stacks/pinot-noir/packages_kuma-h100.yaml @@ -1,4 +1,7 @@ packages: + amber: + require: ['+nccl'] + cp2k: require: ['+cuda', 'cuda_arch=90'] diff --git a/stacks/pinot-noir/packages_kuma-l40s.yaml b/stacks/pinot-noir/packages_kuma-l40s.yaml index 63ca5c90a4cae95278fb62e0128f8b3d19da724b..6e5ff42d0ca7caf0c3547bc559ddb06814e07927 100644 --- a/stacks/pinot-noir/packages_kuma-l40s.yaml +++ b/stacks/pinot-noir/packages_kuma-l40s.yaml @@ -1,5 +1,8 @@ packages: # --------------------------------------------------------------------------- + amber: + require: ['+nccl'] + cp2k: require: ['~cuda']