diff --git a/stacks/pinot-noir/definitions_acc_cuda.yaml b/stacks/pinot-noir/definitions_acc_cuda.yaml index 026bd3fb0f7f9b23ff24c0fbb6617a4c8394a4b2..d417ff13026d3a03fb780c42e85e56e778f9f553 100644 --- a/stacks/pinot-noir/definitions_acc_cuda.yaml +++ b/stacks/pinot-noir/definitions_acc_cuda.yaml @@ -5,6 +5,7 @@ definitions: - cuda - cudnn - namd@3.0.1 ^fftw ~mpi + - namd@3.0.1 interface=tcl ^fftw ~mpi - nccl - cuda_mpi_codes: diff --git a/stacks/pinot-noir/modules_common.yaml b/stacks/pinot-noir/modules_common.yaml index fc274c7ae2088b0476c837ed81714b5d9f2d7a16..135e4d565bea584df6ef0f3dd3438807e2ad29e6 100644 --- a/stacks/pinot-noir/modules_common.yaml +++ b/stacks/pinot-noir/modules_common.yaml @@ -30,6 +30,7 @@ modules: '+ilp64': int64 '+int64': int64 'version_suffix=jl': julia + 'interface=tcl': tcl autoload: run hide_implicits: true diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml index 40744870680efb3d8281400207c627438e2c6ab0..e59f8dcfa4a81786155d750e277053bc8c7a8524 100644 --- a/stacks/pinot-noir/packages_stack.yaml +++ b/stacks/pinot-noir/packages_stack.yaml @@ -234,6 +234,9 @@ packages: mumps: require: ['+openmp', '+metis', '+parmetis'] + namd: + require: ['interface=tcl'] + netcdf-c: prefer: ['+mpi']