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
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--
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
