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{chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 #19452

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merged 8 commits into from May 10, 2024
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{chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 #19452

merged 8 commits into from May 10, 2024

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lexming
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@lexming lexming commented Dec 21, 2023 •
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(created using eb --new-pr)

Depends on:

Build with Intel compilers and MKL. Uses sockets as comm target and OpenMP for parallelism, so no MPI.

@lexming lexming added the update label Dec 21, 2023
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lexming commented Dec 21, 2023

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node300.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/c17ec3a8692457af2f05abbb78c82578 for a full test report.

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@lexming lexming mentioned this pull request Dec 21, 2023
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lexming commented Dec 21, 2023

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node200.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz (broadwell), Python 3.6.8
See https://gist.github.com/lexming/008e51d940b9da75ef56ea89b4584711 for a full test report.

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Test report by @sassy-crick
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
hp - Linux Debian GNU/Linux 12, x86_64, 11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz, Python 3.11.2
See https://gist.github.com/sassy-crick/03c1b8027beae1d34df169c98f86756a for a full test report.

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I think it would be a good idea to add the patch file GAMESS-US-20230930_add_slurm_support_mpi_target.patch to this PR as well. At least as long as it has not merged from a different PR.

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lexming commented Jan 23, 2024

@sassy-crick good point, done in 1adaa38

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I found a bug in the output. exam39 actually fails but it somehow passes the test:

== 2024-01-28 21:45:33,681 run.py:687 INFO cmd "export OMP_NUM_THREADS=1; SCR=/scr/sassy/tmp29xuwpsj/srv/chroots/stretch/opt/apps/software/GAMESS-US/20230930-R2-intel-compilers-2022.1.0/rungms exam39 20230930-R2 4 4" exited with exit code 0 and output:
1 : exam39
[ ... ]
         INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       T
 *** ERROR *** INCORRECT USE OF RUNTYP=TDHFX
 THE EXTENDED TDHF PACKAGE IS NOT ENABLED FOR
 A. USE OF ANY SCFTYP OTHER THAN -RHF-,
 B. TREATMENT OF CORRELATION (NO DFT, MP2, CC, OR CI),
 C. OR PARALLEL EXECUTION
 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 21:45:32 28-JAN-2024    
                580000  WORDS OF DYNAMIC MEMORY USED
 CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=          0.0 (      0.0 MIN)
 TOTAL WALL CLOCK TIME=          0.0 SECONDS, CPU UTILIZATION IS    96.01%
 DDI Process 1: error code 911
 DDI Process 3: error code 911
 DDI Process 2: error code 911
 ddikick.x: application process 2 quit unexpectedly.
 ddikick.x: Fatal error detected.

and further in the log file:

Please check carefully each of the following runs:
grep: ./exam05.log: Datei oder Verzeichnis nicht gefunden
./exam05.log
grep: ./exam32.log: Datei oder Verzeichnis nicht gefunden
./exam32.log
./exam39.log
grep: ./exam42.log: Datei oder Verzeichnis nicht gefunden
./exam42.log

Yet:

exam38: Eerr=7.0e-10 Gerr=0.0e+00.                                     Passed.
exam39: RIerr=-1.2e+02 HRIerr=-9.8e+02.                                Passed.
exam40: E1err=4.2e-07 E2err=1.0e-07 RMSerr=1.0e-06                     Passed.

I am not quite sure why it is not picked up correctly from the script checking that run.
Please check if that is reproducible and we might want to exclude that test for the parallel execution as well.

The good news. Doing it with a single core works. I found that when I was looking closely at the output file whilst working on an EasyBlock which runs the tests on one core (serial) as well.

(Apologies for the German error message, it reads: File of folder not found)

@lexming lexming force-pushed the 20231221092619_new_pr_GAMESS-US20230930R2 branch from f566397 to 0dadece Compare February 3, 2024 10:29
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lexming commented Feb 3, 2024

@sassy-crick The results of the tests are validated by the checktst script from GAMESS-US itself. If that reports a fail positive that's a bug in that script, check it and it could also be reported to GAMESS devs.

Moreover, as discussed in the last conf call, I updated the easyblock to run all tests on non-mpi builds (like this easyconfig) in serial. That might help with your errors. Please try again.

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lexming commented Feb 3, 2024

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node301.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/2498bc569953ca27d290d3405a18d1f5 for a full test report.

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lexming commented Feb 3, 2024

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node200.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz (broadwell), Python 3.6.8
See https://gist.github.com/lexming/6060e1f8eb720d772af5b20d4be43bd9 for a full test report.

@sassy-crick sassy-crick mentioned this pull request Feb 5, 2024
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lexming commented May 8, 2024

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node301.hydra.os - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/7781d24f49675fa2f8094a11fc77d81a for a full test report.

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Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03b - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/aa344fe7c0b4bb9e71813e52fcc2cefa for a full test report.

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@lexming With this Intel version, gcc is used to build the DDI component. Is this expected?

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@lexming With this Intel version, gcc is used to build the DDI component. Is this expected?

And answering my own question: from ddi/compddi

# ---------------------------------------------- #
# Linux for 64 bit PCs (both AMD and Intel chips #
# ---------------------------------------------- #
#       note that DDI is in C, so FORTRAN below is not used except for a
#       test program.  The compiler name also lets this script choose the
#       the number of trailing underscores needed, but more importantly,
#       deals with gfortran's use of names prefixed by _gfortran_ in its
#       library of FORTRAN callable routines.
#
#       Note that in all cases, we use the gcc compiler from GNU for
#       the compilation of DDI, even if a non-GNU FORTRAN is used.

So yes, this is as expected.

@branfosj branfosj added this to the release after 4.9.1 milestone May 10, 2024
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Going in, thanks @lexming!

@branfosj branfosj merged commit fe0ad15 into easybuilders:develop May 10, 2024
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@lexming lexming deleted the 20231221092619_new_pr_GAMESS-US20230930R2 branch May 10, 2024 13:27
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