[CP2K-user] [CP2K:20961] Running CP2K Regression Tests

[Krack Matthias]

Hi Umar

It seems that you have built a cp2k.psmp version with

make -j 4 ARCH=local VERSION=psmp

and thus the full CP2K regression test can be run in the same folder with

make -j 4 ARCH=local VERSION=psmp test

or a part of it with (only the test inputs in the folder ATOM/regtest-1)

make -j 4 ARCH=local VERSION=psmp TESTOPTS=”--restrictdir ATOM/regtest-1” test

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Umar Yahaya <umaryahaya996 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 10 December 2024 at 15:37
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:20960] Running CP2K Regression Tests

Hi Matthias,

Thank you for the quick response.
Below is what prompted after running the "make" command in the root directory of the code.

make -j 4 ARCH=Linux-x86_64 VERSION=mycp ATOM
Discovering programs ...
make: *** No rule to make target 'ATOM'.  Stop.

Note: mycpy is an alias of /home/umar/Downloads/cp2k-2024.2/exe/local/cp2k.psmp and ATOM, from what I understand, means the test to be  conducted.

Best regards,
Umar

On Tue, Dec 10, 2024 at 9:08 PM Krack Matthias <matthias.krack at psi.ch<mailto:matthias.krack at psi.ch>> wrote:
Hi Umar

Just try to run the make command again with the target name “test” appended, e.g.

make -j16 ARCH=<arch name> VERSION=psmp  test

(see https://www.cp2k.org/dev:regtesting)

Best

Matthias

From: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Umar Yahaya <umaryahaya996 at gmail.com<mailto:umaryahaya996 at gmail.com>>
Reply to: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Tuesday, 10 December 2024 at 14:54
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Subject: [CP2K:20958] Running CP2K Regression Tests

Dear CP2K Users,

I installed the cp2k-2024.2 version and now I am trying to do some regression tests but I am not sure how to go about it.

Am I to navigate to the cp2k/tests directory for the test or do I have to copy the whole directory somewhere in my system? I can see many files together with  do_regtest.py in that folder.

When I run "python do_regtest.py -h" from my terminal  in that directory this prompt:
/Downloads/cp2k-2024.2/tests$ python do_regtest.py -h
usage: do_regtest.py [-h] [--mpiranks MPIRANKS] [--ompthreads OMPTHREADS]
                     [--maxtasks MAXTASKS] [--num_gpus NUM_GPUS]
                     [--timeout TIMEOUT] [--maxerrors MAXERRORS]
                     [--mpiexec MPIEXEC] [--smoketest] [--valgrind]
                     [--keepalive] [--flagslow] [--debug]
                     [--restrictdir RESTRICTDIR] [--skipdir SKIPDIR]
                     [--workbasedir WORKBASEDIR] [--skip_unittests]
                     [--skip_regtests]
                     arch version

I do not understand how to run the tests on the cp2k website.

Thank you in anticipating your guidance.
Umar
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