[CP2K-user] [CP2K:20378] Possible Issue with Arch Files

[Krack Matthias]

By contrast to the Apple M1 psmp regression test, the corresponding ssmp test is not run continuously. I have synced the Apple M1 ssmp arch file<https://github.com/cp2k/cp2k/blob/master/arch/Darwin-gnu-arm64.ssmp> with the psmp one. An ssmp test run with that file showed no issues on my Apple M1 using 2 OpenMP threads.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rashid Riboul <sastargetx at gmail.com>
Date: Sunday, 23 June 2024 at 01:47
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:20377] Possible Issue with Arch Files
Ah; that fixed most of the failures actually. I still have 1 failed test and 8 wrong tests. I am attempting to install the SSMP version instead of the PSMP version. Would that be better? I figured that the PSMP version wouldn't be necessary for my case, but only because I don't plan on using this machine as an MPI node.
On Saturday, June 22, 2024 at 3:09:12 AM UTC-7 Krack Matthias wrote:
The CP2K Apple M1 tester<https://dashboard.cp2k.org/archive/darwin-gnu-arm64-psmp/index.html> for the current CP2K development version shows no issues in the log file<https://dashboard.cp2k.org/archive/darwin-gnu-arm64-psmp/commit_f86ddaf5246ecad147e5bc02d5d464ed5302d4d3.txt>.
Did you follow all the instructions in the howto<https://www.cp2k.org/howto:compile_on_macos>, like to deactivate brew’s clang based openmpi installation with “brew unlink open-mpi” to avoid any interference with the openmpi installation which is performed by the CP2K toolchain using the GNU compiler?

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Rashid Riboul <sasta... at gmail.com>
Date: Saturday, 22 June 2024 at 08:25
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:20375] Possible Issue with Arch Files
I did, AND increased the ulimit size to 65 MB as well, but still got failures. I posted a pic of the summary after the test. From what I tested, the 4 wrong tests seem to occur if I use the Accelerate Framework as my BLAS/LAPACK libraries. If I use OPENBLAS, the 4 wrong tests don't occur, but I still get the same amount of failures.

Please let me know what other information I can give to help troubleshoot this issue.

On Thursday, June 20, 2024 at 8:26:08 AM UTC-7 Krack Matthias wrote:
Did you increase the OMP_STACKSIZE to 16M or more, e.g. with export OMP_STACKSIZE=16M ?

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Rashid Riboul <sasta... at gmail.com>
Date: Thursday, 20 June 2024 at 17:19
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:20364] Possible Issue with Arch Files
Thanks Matthias; I downloaded the developmental version, and it compiled fine! The only thing now is that it seems to be failing over 50 regtests. Would that be due to me using the developmental version? Or is something else possibly the issue?


On Friday, May 31, 2024 at 1:32:35 AM UTC-7 Krack Matthias wrote:
Hi

Thanks for reporting the issue. It should be fixed now by PR #3442<https://github.com/cp2k/cp2k/pull/3442> in the CP2K development version.

Best

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Rashid Riboul <sasta... at gmail.com>
Date: Tuesday, 28 May 2024 at 00:26
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:20247] Possible Issue with Arch Files
Hi, I'm trying to install CP2K using the designated Arch file and I saw an interesting message:

==================== Getting proc arch info using OpenBLAS tools ====================
wget  --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.27.tar.gz
OpenBLAS-0.3.27.tar.gz: OK
Checksum of OpenBLAS-0.3.27.tar.gz Ok
cc1: error: unknown value 'apple-m1' for '-march'
cc1: note: valid arguments are: armv8-a armv8.1-a armv8.2-a armv8.3-a armv8.4-a armv8.5-a armv8.6-a armv8.7-a armv8.8-a armv8-r armv9-a armv9.1-a armv9.2-a armv9.3-a native
cc1: note: did you mean '-mcpu=apple-m1'?
C Compiler (/opt/homebrew/bin/gcc) is something wrong.
cc1: error: unknown value 'apple-m1' for '-march'
cc1: note: valid arguments are: armv8-a armv8.1-a armv8.2-a armv8.3-a armv8.4-a armv8.5-a armv8.6-a armv8.7-a armv8.8-a armv8-r armv9-a armv9.1-a armv9.2-a armv9.3-a native
cc1: note: did you mean '-mcpu=apple-m1'?
C Compiler (/opt/homebrew/bin/gcc) is something wrong.
cc1: error: unknown value 'apple-m1' for '-march'
cc1: note: valid arguments are: armv8-a armv8.1-a armv8.2-a armv8.3-a armv8.4-a armv8.5-a armv8.6-a armv8.7-a armv8.8-a armv8-r armv9-a armv9.1-a armv9.2-a armv9.3-a native
cc1: note: did you mean '-mcpu=apple-m1'?
C Compiler (/opt/homebrew/bin/gcc) is something wrong.
make: *** [config.h] Error 1
Makefile.system:1546: Makefile.: No such file or directory
make: *** No rule to make target `Makefile.'.  Stop.
ERROR: (/Users/caracallynx/MD/cp2k/tools/toolchain/scripts/get_openblas_arch.sh, line 52) Non-zero exit code detected.
ERROR: (./scripts/stage0/setup_buildtools.sh, line 67) Non-zero exit code detected.

For the record, this is the latest version history of CP2K (downloaded from repository two days ago) and I'm attempting to install it on an Apple Silicon Macbook M1 Max running Sonoma 14.5.
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