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{chem}[intel/2020a] LAMMPS v3Mar2020 w/ Python 3.8.2 #10712

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merged 4 commits into from
Jul 7, 2020
Merged

{chem}[intel/2020a] LAMMPS v3Mar2020 w/ Python 3.8.2 #10712

merged 4 commits into from
Jul 7, 2020

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ocaisa
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@ocaisa ocaisa commented May 28, 2020 •
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(created using eb --new-pr)

Replaces #10191

adding easyconfigs: LAMMPS-3Mar2020-intel-2020a-Python-3.8.2-kokkos.e…
67580cd 
…b and patches: LAMMPS-3Mar2020_fix-docs-build.patch
@ocaisa ocaisa added the update label May 28, 2020
@ocaisa ocaisa mentioned this pull request May 28, 2020
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ocaisa commented Jun 3, 2020

Test report by @ocaisa
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
generoso - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) CPU E5-2660 v4 @ 2.00GHz, Python 3.6.8
See https://gist.github.com/1e19b4df17e839f39c495f9913cbd983 for a full test report.

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lexming commented Jul 4, 2020

Test report by @lexming
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
node381.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz, Python 2.7.5
See https://gist.github.com/79f74b75de6e1d291cbc908a6b785f1d for a full test report.

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lexming commented Jul 4, 2020

Test report by @lexming
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
node127.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz, Python 2.7.5
See https://gist.github.com/b085a1d98c9b099039b4de8936c4279a for a full test report.

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lexming commented Jul 5, 2020

Compiling lib/message/cslib/src/msg_file.cpp generates the following error related to the initialization of MPI

Error in system call pthread_mutex_destroy: Device or resource busy
    ../../src/mpi/init/init_thread_cs.c:60
Abort(2664079) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init_thread: Other MPI error, error stack:
MPIR_Init_thread(136)........: 
MPID_Init(904)...............: 
MPIDI_OFI_mpi_init_hook(1421): 
MPIDU_bc_table_create(311)...:

This looks very similar to issue #10213 with impi v2019.7

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Fixes for the failed tests. Since the cause of the error is impi v2019.7 from intel/2020a and it should not happen in the future, I made all needed corrections in the easyconfig avoiding messing with the easyblock.

easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-intel-2020a-Python-3.8.2-kokkos.eb Show resolved Hide resolved
easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-intel-2020a-Python-3.8.2-kokkos.eb Show resolved Hide resolved
@boegel boegel added this to the release after 4.2.2 (4.2.3?) milestone Jul 6, 2020
@lexming lexming mentioned this pull request Jul 7, 2020
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Once easybuilders/easybuild-easyblocks#2096 is merged the default sanity checks will work in intel/2020a. The only remaining issue is the build of the documentation, which also links to MPI. Please see below my suggestion to fix it

easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-intel-2020a-Python-3.8.2-kokkos.eb Show resolved Hide resolved
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boegel commented Jul 7, 2020

Test report by @boegel
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
node3401.kirlia.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), Python 2.7.5
See https://gist.github.com/eeda84c7104ef4612b19b8e7000575da for a full test report.

ocaisa and others added 2 commits July 7, 2020 20:26
@lexming @boegel
run sphinx-build under mpirun for building LAMMPS docs to avoid crash…
e2bb194 
… with intel/2020a

Co-authored-by: Alex Domingo <alex.domingo.toro@vub.be>
@boegel
improve error message on mismatch between parameter value from origin…
d15807a 
…al vs dumped easyconfig file
@boegel boegel force-pushed the 20200528185552_new_pr_LAMMPS3Mar2020 branch from c179902 to d15807a Compare July 7, 2020 18:28
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boegel commented Jul 7, 2020

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node3401.kirlia.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), Python 2.7.5
See https://gist.github.com/519229bbf63d2a5d098d15085163c608 for a full test report.

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LGTM

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lexming commented Jul 7, 2020

Test report by @lexming
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node381.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz, Python 2.7.5
See https://gist.github.com/a40644dc8740852ee7edd874b0c26ccb for a full test report.

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boegel commented Jul 7, 2020

Going in, thanks @ocaisa!

@boegel boegel merged commit 48c6786 into easybuilders:develop Jul 7, 2020
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