From fef1ad76d8eea201705391d53cfa3fd6fe1aed51 Mon Sep 17 00:00:00 2001
From: Daniel J <daniel.jana@epfl.ch>
Date: Mon, 2 Dec 2024 08:53:47 +0100
Subject: [PATCH] Added amber@24
---
stacks/pinot-noir/definitions_stack.yaml | 1 +
stacks/pinot-noir/packages_kuma-h100.yaml | 3 +++
stacks/pinot-noir/packages_kuma-l40s.yaml | 3 +++
3 files changed, 7 insertions(+)
diff --git a/stacks/pinot-noir/definitions_stack.yaml b/stacks/pinot-noir/definitions_stack.yaml
index ca7fec8..bc7b76e 100644
--- a/stacks/pinot-noir/definitions_stack.yaml
+++ b/stacks/pinot-noir/definitions_stack.yaml
@@ -250,6 +250,7 @@ definitions:
- gcc_mpi_blas_python_codes:
- adios2
+ - amber +mpi +plumed +openmp
- boost ++mpi
- cgal
- cp2k ++mpi +plumed +openmp smm=blas
diff --git a/stacks/pinot-noir/packages_kuma-h100.yaml b/stacks/pinot-noir/packages_kuma-h100.yaml
index 465a45a..a1c8a72 100644
--- a/stacks/pinot-noir/packages_kuma-h100.yaml
+++ b/stacks/pinot-noir/packages_kuma-h100.yaml
@@ -1,4 +1,7 @@
packages:
+ amber:
+ require: ['+nccl']
+
cp2k:
require: ['+cuda', 'cuda_arch=90']
diff --git a/stacks/pinot-noir/packages_kuma-l40s.yaml b/stacks/pinot-noir/packages_kuma-l40s.yaml
index 63ca5c9..6e5ff42 100644
--- a/stacks/pinot-noir/packages_kuma-l40s.yaml
+++ b/stacks/pinot-noir/packages_kuma-l40s.yaml
@@ -1,5 +1,8 @@
packages:
# ---------------------------------------------------------------------------
+ amber:
+ require: ['+nccl']
+
cp2k:
require: ['~cuda']
--
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