Running CP2K Regression Tests

[Umar Yahaya]

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

[Krack Matthias]

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

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[Umar Yahaya]

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

To view this discussion visit https://groups.google.com/d/msgid/cp2k/ADC30FBB-7BE4-4981-AC8D-FF48A9443222%40psi.ch.

[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

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[Umar Yahaya]

All the tests were done successfully now.

Thank you very much.

Best regards.

Umar 

To view this discussion visit https://groups.google.com/d/msgid/cp2k/10567704-D338-4324-86DF-EB9CF315826E%40psi.ch.