diff --git a/stacks/pinot-noir/definitions_acc_cuda.yaml b/stacks/pinot-noir/definitions_acc_cuda.yaml index 23cc17db419c6f645317c1d6efe2d175e0967c8c..026bd3fb0f7f9b23ff24c0fbb6617a4c8394a4b2 100644 --- a/stacks/pinot-noir/definitions_acc_cuda.yaml +++ b/stacks/pinot-noir/definitions_acc_cuda.yaml @@ -4,6 +4,7 @@ definitions: - cuda_serial_codes: - cuda - cudnn + - namd@3.0.1 ^fftw ~mpi - nccl - cuda_mpi_codes: diff --git a/stacks/pinot-noir/packages_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml index 8bb04980cbd6b3ba1e8a18b2791832c7aee3c209..f4eccc4f58d3513614e39f544fcff836ce49268e 100644 --- a/stacks/pinot-noir/packages_acc_cuda.yaml +++ b/stacks/pinot-noir/packages_acc_cuda.yaml @@ -16,6 +16,9 @@ packages: amber: require: ['+nccl'] + charmpp: + require: ['+smp', '~cuda'] + cuda: prefer: - spec: "^gcc-runtime@{gcc_version} target={target}" @@ -45,6 +48,9 @@ packages: libxc: require: ['+cuda', 'cuda_arch={cuda_arch}'] + namd: + require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}'] + nvshmem: require: - spec: '+cuda cuda_arch={cuda_arch} +nccl +ucx +mpi'