Added namd@3.0.1 to stack (gpu-only)

stacks/pinot-noir/definitions_acc_cuda.yaml

@@ -4,6 +4,7 @@ definitions:
   - cuda_serial_codes:
       - cuda
       - cudnn
+      - namd ^fftw ~mpi
       - nccl
 
   - cuda_mpi_codes:

stacks/pinot-noir/packages_acc_cuda.yaml

@@ -45,6 +45,9 @@ 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'