Dear all,
sorry for my lack of engagement in this: snowed under with work.
I am not convinced that MPI is good for GAMESS. The last time I checked
it used for ever *core* another process which was running only the
mpi-dataserver process or whatever it was called. Thus, if you are
requesting 24 cores, you are using 12 for GAMESS and another 12 for
controlling MPI. For that reason I prefer sockets.
https://github.com/easybuilders/easybuild-easyconfigs/pull/16291
The situation might have changed but did anybody actually check?
All the best from a mild London
Jörg
Am 19.12.23 um 15:55 schrieb Alex DOMINGO TORO:
Hi Loris,
What job scheduler are you using?
Alex Domingo
Scientific Data & Compute
VUB - Informatie & Communicatietechnologie
Pleinlaan 9 - 1050 Brussel
https://hpc.vub.be
________________________________________
From: [email protected] <[email protected]> on behalf
of Loris Bennett <[email protected]>
Sent: Tuesday, 19 December 2023 16:44
To: [email protected]
Subject: Re: [easybuild] Reason for no recent US-GAMESS?
Hi Alex,
Alex DOMINGO TORO <[email protected]> writes:
Hi Loris,
That should be fixed by my patch
"GAMESS-US-20230630_add_slurm_support_mpi_target.patch". Are you using
it in your easyconfig?
It looks like the patch is being applied:
...
== 2023-12-19 16:12:46,736 easyblock.py:2583 INFO Applying patch
GAMESS-US-20230630_add_slurm_support_mpi_target.patch
== 2023-12-19 16:12:46,739 run.py:246 INFO running cmd: patch -p0 -i
/tmp/eb-micogr01/files_pr19310/g/GAMESS-US/GAMESS-US-20230630_add_slurm_support_mpi_target.patch
== 2023-12-19 16:12:46,761 build_log.py:267 INFO preparing...
...
but I still get
...
setenv GMCCCS /tmp/eb-micogr01/tmpqeov8jwv/exam27.F99
unset echo
Alas, MPI only supports SGE, PBS, or user-given node lists.
Please locate this place in the script and edit it.
(at
easybuild/software/EasyBuild/4.8.2/lib/python3.6/site-packages/easybuild/tools/run.py:681
in parse_cmd_output)
== 2023-12-19 16:33:14,534 filetools.py:2012 INFO Removing lock
/trinity/shared/easybuild/software/.locks/_trinity_shared_easybuild_software_GAMESS-US_20230630-R2-gompi-2022a.lock...
Any ideas?
Cheers,
Loris
Alex Domingo
Scientific Data & Compute
VUB - Informatie & Communicatietechnologie
Pleinlaan 9 - 1050 Brussel
https://hpc.vub.be
________________________________________
From: [email protected]
<[email protected]> on behalf of Loris Bennett
<[email protected]>
Sent: Tuesday, 19 December 2023 14:34
To: [email protected]
Subject: Re: [easybuild] Reason for no recent US-GAMESS?
Hi Alex,
Alex DOMINGO TORO <[email protected]> writes:
Hi Loris,
I got the same errors with libxc v6.2.2 in gompi/2023a. GAMESS-US
v2023 does not yet support the newer libxc v6. So I pushed this
easyconfig of gamess down to `gompi/2022a` where we still have libxc
v5.
libxc is indeed optional though, so it is also possible to make an
easyconfig without libxc in `gompi/2023`. But my users want it, so I
have to add it.
I also fixed the issues with the tests and now the builds with EasyBuild are
working.
You can find my easyconfigs for GAMESS-US v20220930 and v20230630 in
https://github.com/easybuilders/easybuild-easyconfigs/pull/19310
Thanks for the new EC. The build seems to go OK, but I get the
following in the test step:
...
setenv GMCCCS /tmp/eb-ztp6ke_3/tmpzifeb6n8/exam27.F99
unset echo
Alas, MPI only supports SGE, PBS, or user-given node lists.
Please locate this place in the script and edit it.
(at
easybuild/software/EasyBuild/4.8.2/lib/python3.6/site-packages/easybuild/tools/run.py:681
in parse_cmd_output)
== 2023-12-19 14:19:01,748 filetools.py:2012 INFO Removing lock
/trinity/shared/easybuild/software/.locks/_trinity_shared_easybuild_software_GAMESS-US_20230630-R2-gompi-2022a.lock...
== 2023-12-19 14:19:01,748 filetools.py:383 INFO Path
/trinity/shared/easybuild/software/.locks/_trinity_shared_easybuild_software_GAMESS-US_20230630-R2-gompi-2022a.lock
successfully removed.
== 2023-12-19 14:19:01,748 filetools.py:2016 INFO Lock removed:
/trinity/shared/easybuild/software/.locks/_trinity_shared_easybuild_software_GAMESS-US_20230630-R2-gompi-2022a.lock
== 2023-12-19 14:19:01,748 easyblock.py:4277 WARNING build failed (first 300
chars): cmd "export OMP_NUM_THREADS=1; SCR=/tmp/eb-ztp6ke_3/tmpzifeb6n8
/trinity/shared/easybuild/software/GAMESS-US/20230630-R2-go
mpi-2022a/rungms exam27 20230630-R2 8 8" exited with exit code 9 and output:
1 : exam27
2 : 20230630-R2
3 : 8
4 : 8
...
I am not sure what the line
Alas, MPI only supports SGE, PBS, or user-given node lists.
is trying to tell me.
[snip (182 lines)]
Cheers,
Loris
--
Dr. Loris Bennett (Herr/Mr)
FUB-IT (ex-ZEDAT), Freie Universität Berlin
--
Dr. Loris Bennett (Herr/Mr)
FUB-IT (ex-ZEDAT), Freie Universität Berlin
