From adc6ce4c535cb2ba8012b9906fd08a6f20884932 Mon Sep 17 00:00:00 2001
From: Daniel J <daniel.jana@epfl.ch>
Date: Tue, 28 Jan 2025 10:47:02 +0100
Subject: [PATCH] Added namd@3.0.1 to stack (gpu-only)
---
stacks/pinot-noir/definitions_acc_cuda.yaml | 1 +
stacks/pinot-noir/packages_acc_cuda.yaml | 3 +++
2 files changed, 4 insertions(+)
diff --git a/stacks/pinot-noir/definitions_acc_cuda.yaml b/stacks/pinot-noir/definitions_acc_cuda.yaml
index 23cc17d..30bdd68 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 ^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 8bb0498..3c9c4b0 100644
--- a/stacks/pinot-noir/packages_acc_cuda.yaml
+++ b/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'
--
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