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<div>[renwei@ln3%th2 ~]$ which mpirun</div>
<div>/usr/local/mpi3/bin/mpirun</div>
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cite="mid:CACS+pXNgGHZw-HxSwt6z6CPwCL4g_v-Z=kvCeS3X2H_5HGELcQ@mail.gmail.com">
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<div><b>31 mpirun: Command not found.</b></div>
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<br>
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.<br>
<br>
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cite="mid:CACS+pXNgGHZw-HxSwt6z6CPwCL4g_v-Z=kvCeS3X2H_5HGELcQ@mail.gmail.com">
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<div>112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec
0.00001 -cc 0.0001 -p</div>
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<br>
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.<br>
<br>
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.:<br>
<br>
runsp_lapw -NI -i 200 -ec 0.00001 -cc 0.0001 -p<br>
<br>
If you need to adjust the mpirun parameters, I believe you can do
that in siteconfig (or by manually editing the WIEN2k_OPTIONS file).<br>
<br>
For example, one way possible way to check what your WIEN2k mpirun
settings are should be to use the following terminal command:<br>
<br>
username@computername:~/Desktop$ grep MPIRUN
$WIENROOT/WIEN2k_OPTIONS<br>
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br>
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