[QE-users] using mpirun -np with pwtk script

[Matic]

Hi,

you can add:

prefix "mpirun -np X"

to your pwtk script (where X is the number of processors);
this can also be specified in your local ~/.pwtk/pwtk.tcl file so that 
you don't have to add it to every script when running on a particular 
machine

For more details see: 
http://pwtk.ijs.si/src/pwtk_tcl42E52E20Executables2F3A3Apwtk3A3Aprefix.html#robo195

Best,

Matic Poberznik
>
> Hello everyone,
>
> I would like to ask you, if it were possible to use mpirun -np for 
> parallel computation, while using pwtk script to run my calculations. 
> On pwtk webpage, it is stated that it should run in parallel mode, but 
> only one of my cores is being used.
>
> Can anyone point my in some direciton
>
> Thank you in advance.
>
> PS:I have also attached a script
>
> # load the pw.x input from file
> load_fromPWI pwscf.in
>
> # open a file for writing resulting total energies
> set fid [open etot_vs_ecutwfc.dat w]
>
> # loop over different "ecut" values
> foreach ecut { 45 50 55 60 65 70 75 80 85 90 95 100 } {
>
>     # name of I/O files: $name.in & $name.out
>     set name TiB2_alpha_scf_ecutwfc-$ecut
>
>     # set the pw.x "ecutwfc" variable
>     SYSTEM "ecutwfc = $ecut"
>
>     # run the pw.x calculation
>     runPW $name.in
>
>     # extract the "total energy" and write it to file
>     set Etot [::pwtk::pwo::totene $name.out]
>     puts $fid "$ecut $Etot"
> }
>
> close $fid
>
>
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-- 
Matic Poberznik
CNR-IOM Democritos c/o SISSA, via Bonomea 265, Trieste, Italy
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