mpi job runs fine when submitted via scheduler, but fails when run by hand

Christian Leitold christia... at
Thu Aug 3 22:33:41 UTC 2017

On Wednesday, August 2, 2017 at 8:58:09 AM UTC-7, Faraz H wrote:

I figured it out by using the full path to the cp2k executable and passing 
> the LD_LIBRARY_PATH environment variable. I had to do mpirun -x 
> LD_LIBRARY_PATH . For some reason I do not have to do this in my submission 
> script. Perhaps the scheduler takes care of exporting paths and env. 
> variables for you?

That is most certainly the case. What scheduler are you using? In general, 
I would say the problem you have described is more of a general MPI / 
scheduler problem, and not specific to cp2k, as the cp2k executable was not 
even found by your MPI system.

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