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

marekgocnik marekgocnik at azet.sk
Wed Mar 22 13:36:25 CET 2023


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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