If this is Stampede (or has the same ibrun), what you need is

setenv WIEN_MPIRUN "ibrun -n _NP_ -o 0 -machinefile _HOSTS_ _EXEC_ "

This is an ugly hack, it effectively ignores everything that ibrun does and
instead allows Wien2k to launch the relevant process(es) outside of ibrun's
control. (The reason one does this is that mpirun is broken on Stampede,
and I could not find a way to work around this.)

I am cc'ing one of my students who has (?) tested it a bit more.

Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Mon, Feb 15, 2016 at 3:44 PM, Valerie Base <baseac...@gmail.com> wrote:

>  Hello,
> In the command: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> does _NP_ denote the number of processors and _HOSTS__EXEC denote the host
> list? Is the host list the same as the .machines file.
> The system that I'm running WIEN2k on launches MPI job in a slightly
> different way (ibrun is used instead of mpirun) so knowing how WIEN2k
> launches MPI jobs will aid my sys. admin help me.
> Thank you.
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