I am new to QE.
I am fallowing the MAX School workshop on QE.
The command in the pwtk script
" # run the pw.x calculation
runPW $name.in
"
is running with a single processor. (is that true?)
I want to know that "How to write a command which execute the same but
within a mpi paralleled environment "
--
Thank You
Wenusara Satheekshana
# load the pw.x input from file
load_fromPWI ../pw.si.scf.in
# open a file for writing resulting total energies
set fid [open Etot-vs-ecutwfc.dat w]
# loop over different "ecut" values
foreach ecut [seq 12 4 40] {
# name of I/O files: $name.in & $name.out
set name pw.Si.scf.ecutwfc-$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 [pwo_totene $name.out]
puts $fid "$ecut $Etot"
}
close $fid
# plot the result with gnuplot
exec gnuplot plot.gp
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