Hi Frédéric,
I looked into this myself this week, since we got a request to install
Amber (and I really wanted to use a recent toolchain).
I came up with a patch for the CMake scripts to make it aware of
FlexiBLAS, which I included in PR that targets your PR (see
https://github.com/fwautele/easybuild-easyconfigs/pull/1).
I've also enhanced the Amber easyblock to it automatically adds the
-DBLA_VENDOR=FlexiBLAS when it makes sense, see
https://github.com/easybuilders/easybuild-easyblocks/pull/2720
regards,
Kenneth
On 19/11/2021 16:40, Frédéric Wautelet wrote:
Dear Kenneth,
I made a PR with the eb:
https://github.com/easybuilders/easybuild-easyconfigs/pull/14386/files
This eb builds successfully using the included BLAS (which is quite ugly).
To use FlexiBAS, the configopts variable must be changed to "
-DBLA_VENDOR=FlexiBLAS".
I think we have to modify this file:
amber20_src/cmake/patched-cmake-modules/FindBLASFixed.cmake
I wish you a nice weekend.
With best regards,
Frédéric
Translated with www.DeepL.com/Translator (free version)
On 31/10/21 13:40, Kenneth Hoste wrote:
Hi Frédéric,
On 29/10/2021 14:54, Frédéric Wautelet wrote:
Dear all,
I am currently looking to build AmberTools 21 with foss/201a. I
managed to build it using the included BLAS but when I try to link
with an external lib, sanity check fails as the binaries are linked
to OpenBlas instead of flexiblas.
Before playing with the custom CMake modules in AmberTools, has
anyone ever tried to compile AmberTools 21 with foss/2021a?
Any suggestion is welcome!
The problem is most likely that AmberTools is not aware of FlexiBLAS,
which may explain why it's picking up OpenBLAS directly.
Can you share your easyconfig file, so others can reproduce the
problem easily and try and help out?
regards,
Kenneth
Thanks,
Frédéric
--
Frédéric WAUTELET
HPC Operations Engineer
Faculty of Sciences
T. +32(0)81725459
[email protected] <mailto:[email protected]>
http://www.ptci.unamur.be <http://www.ptci.unamur.be/
Université de Namur ASBL
Rue de Bruxelles 61 - 5000 Namur
Belgique
Let’s respect the environment together.
Only print this message if necessary!
--
Frédéric WAUTELET
HPC Operations Engineer
Faculty of Sciences
T. +32(0)81725459
[email protected] <mailto:[email protected]>
http://www.ptci.unamur.be
<http://www.ptci.unamur.be/
Université de Namur ASBL
Rue de Bruxelles 61 - 5000 Namur
Belgique
Let’s respect the environment together.
Only print this message if necessary!
