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

[marekgocnik via users]

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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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                            <div 
id="part_cffe38df97784186ab9c31ad50b0c94b"><div><div><p>Hello 
everyone,<br/><br/>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.</p><p>Can anyone point my in some 
direciton<br/><br/>Thank you in advance.<br/><br/>PS:I have also attached a 
script<br/><br/># load the pw.x input from file<br/>load_fromPWI 
pwscf.in<br/><br/># open a file for writing resulting total energies<br/>set 
fid [open etot_vs_ecutwfc.dat w]<br/><br/># loop over different "ecut" 
values<br/>foreach ecut { 45 50 55 60 65 70 75 80 85 90 95 100 } {<br/><br/>  
  # name of I/O files: $name.in &amp; $name.out<br/>    set name 
TiB2_alpha_scf_ecutwfc-$ecut<br/><br/>    # set the pw.x "ecutwfc" 
variable<br/>    SYSTEM "ecutwfc = $ecut"<br/><br/>    # run the pw.x 
calculation<br/>    runPW $name.in<br/><br/>    # extract the "total 
energy" and write it to file<br/>    set Etot [::pwtk::pwo::totene 
$name.out]<br/>    puts $fid "$ecut $Etot"<br/>}<br/><br/>close $fid<br/> 
</p></div></div></div>
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