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
