From 148ec5b15925e39f2d67a075520cf15c8c490286 Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Mon, 24 Apr 2023 14:10:55 +0200 Subject: [PATCH] modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb --- .../QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb index 7a21b74b..161d2af1 100644 --- a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb +++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb @@ -16,8 +16,10 @@ toolchain = {'name': 'intel', 'version': '2022a'} import os if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'} + local_cuda="12.0.0" else: toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'} + local_cuda="11.7.0" source_urls = [ 'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s', @@ -53,7 +55,7 @@ dependencies = [ ('HDF5', '1.12.2'), ('ELPA', '2021.11.001'), ('libxc', '5.2.3'), - ('CUDA', '12.0.0', '', True) + ('CUDA', local_cuda, '', True) ] # The third party packages should be installed separately and added as