[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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