Hi Jessica,
there is a flag -t, which you should give in the command line to set the
number of threads. eg shelxd -t4 name
Best wishes,
Isabel
--
ICREA Res. Prof. Isabel Usón
Crystallographic Methods
Department of Structural Biology (“Maria de Maeztu” 2014 Unit of Excellence),
Molecular
Hi all,
Thank you for the excellent advice. I think I have found what I am looking
for.
To James, I am currently not using a queuing system and I am just launching
jobs directly on a shared GPU machine. Soon I will move to a PBS cluster,
which should help with all of this.
Thanks again!
Hi Jessica,
like most shelx programs, there is a little help message when started
without command line options. The option
'-tN' sets the number of CPUs to N. If I remember correctly, SHELXD
also respects the environment variable OMP_NUM_THREADS.
Best,
Tim
On Wed, 16 Mar 2022 17:21:38 -0700
Most cluster queueing systems have a way to limit such things. Which one
are you using?
You can also set the environment variable OMP_NUM_THREADS to tell SHELXD
to limit its CPU usage. You do this with either:
setenv OMP_NUM_THREADS 10
or
export OMP_NUM_THREADS=10
on the command line before
PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] SHELXD - Limit Number of CPUs?
Hi all,
I am wondering if there is a way to limit the number of CPUs that can be used
by SHELXD. It seems that this program uses all that are available until it hits
the NTRY you specified or it finds a .fin file. Is
Hi all,
I am wondering if there is a way to limit the number of CPUs that can be
used by SHELXD. It seems that this program uses all that are available
until it hits the NTRY you specified or it finds a .fin file. Is there a
way to limit its CPU and MEM usage? I am running this on a large cluster
