From 23cae3f230810b1dfd1d7a80de0838b291f42908 Mon Sep 17 00:00:00 2001
From: Daniel J <daniel.jana@epfl.ch>
Date: Thu, 13 Feb 2025 15:04:23 +0100
Subject: [PATCH] Add namd with tcl support
---
stacks/pinot-noir/definitions_acc_cuda.yaml | 2 +-
stacks/pinot-noir/modules_common.yaml | 1 +
stacks/pinot-noir/packages_acc_cuda.yaml | 2 +-
3 files changed, 3 insertions(+), 2 deletions(-)
diff --git a/stacks/pinot-noir/definitions_acc_cuda.yaml b/stacks/pinot-noir/definitions_acc_cuda.yaml
index 026bd3f..1639b25 100644
--- a/stacks/pinot-noir/definitions_acc_cuda.yaml
+++ b/stacks/pinot-noir/definitions_acc_cuda.yaml
@@ -4,7 +4,7 @@ definitions:
- cuda_serial_codes:
- 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 fc274c7..135e4d5 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_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml
index f4eccc4..173f602 100644
--- a/stacks/pinot-noir/packages_acc_cuda.yaml
+++ b/stacks/pinot-noir/packages_acc_cuda.yaml
@@ -49,7 +49,7 @@ packages:
require: ['+cuda', 'cuda_arch={cuda_arch}']
namd:
- require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}']
+ require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}', 'interface=tcl']
nvshmem:
require:
--
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