[Wien] error in running .machines file

[Gavin Abo]

> [renwei at ln3%th2 ~]$ which mpirun
> /usr/local/mpi3/bin/mpirun
> *31 mpirun: Command not found.*

Similar to the "manpath: command not found" and "libmpi.so.12 => not 
found" errors that you say are gone now, the mpirun seems to be 
installed okay on one of the nodes but it seems like it is not installed 
on all of the nodes such that the cluster administrator should be able 
to rectify that too.

> 112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.00001 -cc 0.0001 -p

Regarding the above line used in your job script, it may be that using 
mpirun to execute "runsp_lapw -p", where "runsp_lapw -p" will execute 
mpirun again might be problematic.

Though, I'm not an expert on slurm, so I could be wrong.  The job 
scripts I have seen for other clusters would have used a line without 
the "mpirun", e.g.:

runsp_lapw -NI -i 200 -ec 0.00001 -cc 0.0001 -p

If you need to adjust the mpirun parameters, I believe you can do that 
in siteconfig (or by manually editing the WIEN2k_OPTIONS file).

For example, one way possible way to check what your WIEN2k mpirun 
settings are should be to use the following terminal command:

username at computername:~/Desktop$ grep MPIRUN $WIENROOT/WIEN2k_OPTIONS
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
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