On 2023-05-15 14:54, Tone Kokalj wrote:
On Mon, 2023-05-15 at 14:34 +0530, wenusaras wrote:
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?)
It depends: YES, if you did not define to run in parallel.
To run in parallel you can do:
prefix mpirun -np 4
runPW $name.in
or
runPW -prefix {mpirun -np 4} $name.in
But it is recommended to specify default "prefix" in ~/.pwtk/pwtk.tcl.
The following snippet will auto detect the number of procs on your
computer and use them for calculations:
try {
set np [exec nproc]
while { [catch {exec mpirun -n $np echo yes}] && $np > 1 } {
set np [expr { $np > 2 ? $np / 2 : 1 }]
}
if { $np > 1 } {
prefix mpirun -n $np
}
}
You can put this snippet in ~/.pwtk/pwtk.tcl
Best regards,
Tone
=====================
Thank you for your explanatory reply.
--
Thank You
Wenusara Satheekshana
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