Re: [QE-users] using mpirun -np with pwtk script
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I added the prefix to the source file, worked like a charm.
Thank you, have a nice day
> ** Wed, 22 Mar 2023 14:01:00 +0100 - users@lists.quantum-espresso.org **
>
> On Wed, 2023-03-22 at 13:45 +0100, Matic wrote:
> > Hi,
> >
> > you can add:
> >
> > prefix "mpirun -np X"
> >
> > to your pwtk script (where X is the number of processors);
> > this can also be specified in your local ~/.pwtk/pwtk.tcl file so
> > that you don't have to add it to every script when running on a
> > particular machine
>
> In addition, the specification can be made "automatic" by adding the
> following snippet to ~/.pwtk/pwtk.tcl
>
>
> # get the number of available processors
> set np [exec nproc]
> while { [catch {exec mpirun -n $np echo yes}] } {
> set np [expr { $np > 2 ? $np / 2 : 1 }]
> }
> prefix mpirun -n $np
>
>
> This will automatically determine the number of cores on your computer
> and use them for running QE executables.
>
> Regards, Tone
> --
> Jožef Stefan Institute, Ljubljana, Slovenia
>
>
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
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I added the prefix to the
source file, worked like a charm.Thank you, have a nice
day** Wed, 22 Mar 2023 14:01:00 +0100 -
users@lists.quantum-espresso.org **
On Wed, 2023-03-22 at 13:45 +0100, Matic wrote:
Hi, you can add: prefix "mpirun -np
X" to your pwtk script (where X is the number of
processors); this can also be specified in your local
~/.pwtk/pwtk.tcl file so that you don't have to add it to every script
when running on a particular machineIn addition, the
specification can be made "automatic" by adding thefollowing snippet to
~/.pwtk/pwtk.tcl# get the number of available
processorsset np [exec nproc]while { [catch {exec mpirun -n
$np echo yes}] } {set np [expr { $np 2 ? $np / 2 : 1 }]
}prefix mpirun -n $npThis will automatically
determine the number of cores on your computerand use them for running QE
executables.Regards, Tone-- Jožef Stefan Institute,
Ljubljana,
Slovenia___The
Quantum ESPRESSO community stands by the Ukrainianpeople and expresses
its concerns about the devastatingeffects that the Russian military
offensive has on theircountry and on the free and peaceful scientific,
cultural,and economic cooperation amongst
peoples___Quantum
ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list
users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
--==608408229321838746==--
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] using mpirun -np with pwtk script
On Wed, 2023-03-22 at 13:45 +0100, Matic wrote:
> Hi,
>
> you can add:
>
> prefix "mpirun -np X"
>
> to your pwtk script (where X is the number of processors);
> this can also be specified in your local ~/.pwtk/pwtk.tcl file so
> that you don't have to add it to every script when running on a
> particular machine
In addition, the specification can be made "automatic" by adding the
following snippet to ~/.pwtk/pwtk.tcl
# get the number of available processors
set np [exec nproc]
while { [catch {exec mpirun -n $np echo yes}] } {
set np [expr { $np > 2 ? $np / 2 : 1 }]
}
prefix mpirun -n $np
This will automatically determine the number of cores on your computer
and use them for running QE executables.
Regards, Tone
--
Jožef Stefan Institute, Ljubljana, Slovenia
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] using mpirun -np with pwtk script
Hi,
you can add:
prefix "mpirun -np X"
to your pwtk script (where X is the number of processors);
this can also be specified in your local ~/.pwtk/pwtk.tcl file so that
you don't have to add it to every script when running on a particular
machine
For more details see:
http://pwtk.ijs.si/src/pwtk_tcl42E52E20Executables2F3A3Apwtk3A3Aprefix.html#robo195
Best,
Matic Poberznik
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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Matic Poberznik
CNR-IOM Democritos c/o SISSA, via Bonomea 265, Trieste, Italy
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
