running in parallel on OSX

JackClegg

Dear All,
I have successfully run the serial version of test11. When I swap to the parallel version, however, I get the following errors:
SCF abnormal end - no wf written in fort.9
ls: No match.
ls: No match.
ls: No match.

The full output is:

~ [jack] Squirrel? ~>runPcry23 8 test11
output data in /Users/jack/test11.out
mpirun executable in /opt/homebrew/Cellar/open-mpi/5.0.9/bin
Pcrystal executable in /Users/jack/Code/CRYSTAL23/bin/v1.0.1
input data in /Users/jack/Code/CRYSTAL23/test_cases/inputs/test11.d12
file machines.LINUX in /Users/jack/Code/CRYSTAL23/utils23
list of nodes in /Users/jack/Code/CRYSTAL23/utils23/nodes.par
creating temporary directories /Users/jack/tmp/tmp_p84659_jack on each node
([email protected]) Password:
temporary dir created on d-i184-6-123.staff.eduroam.uq.edu.au
copying Pcrystal executable on each node
([email protected]) Password:
copying input file on each node
([email protected]) Password:
Pcrystal job running in /Users/jack/tmp/tmp_p84659_jack on each node ...
SCF abnormal end - no wf written in fort.9
ls: No match.
ls: No match.
ls: No match.
removing temporary directories /Users/jack/tmp/tmp_p84659_jack from each node
([email protected]) Password:

I am running an apple silicon machine with open-mpi 5.0.9 installed via homebrew.

Thanks,
Jack

JackClegg

I have also now tried with openmpi-4.1.1 and get the same errors....

JackClegg

Ok - I seem to have got this working. I had to manually symlink all of the openmpi libraries.

I still get the following however:
ls: No match.
ls: No match.
ls: No match.

GiacomoAmbrogio

Hi Jack,

the parallel version of CRYSTAL23 shipped for Apple Silicon is built with OpenMPI 4.1.1, therefore it is essential that the code is executed using the same mpirun version (or at least the same major version, ie 4.x.x).

If a different OpenMPI installation is used (for example the Homebrew 5.x one), the program may start but fail internally, leading to errors such as the abnormal SCF termination you originally observed.

Concerning the message ls: No match. this is just a standard shell warning printed when the ls command does not find the files it is looking for.
It is probably produced by the run script when it tries to list some output or scratch files that may not exist (for example if the job stops before all files are written).

It is not an error of CRYSTAL itself.

You may try searching inside the run script to locate the line containing the ls command. From the path and filename it is trying to list, you can understand whether the file is genuinely not produced or if the script is looking in the wrong path.

Hope this helps.