Hi,
I am trying to use the balance: keyword in .machines to allocate k-points
on-the-fly rather than all at once because even though all nodes on the cluster
I use are identical, some k-points are computed much faster than others.
When running a band structure calculation (x lapw1 -band -up
Hi,
I am trying to run WIEN2k 23.2 on a Slurm cluster using a modified version of
the example scripts to make the .machines file.
The jobs seem to be running okay, but there are nondescript messages in the
.error files I am trying to figure out.
For instance, when running a 4 node job with
Hi,
I'm running ver 23.2 on a SLURM-managed cluster. I've been looking at the
:parallel file for job step timing to optimize performance.
I think there is a minor bug in the output, where it refers to lapw0 as lapw1.
Here is relevant text from a :parallel file:
starting parallel lapw1 at Wed
the XCrysDen command similar:
xcrysden --wien_struct $DIR"
[1] https://en.wikipedia.org/wiki/Regular_expression
Kind Regards,
Gavin
WIEN2k user
On 4/23/2024 9:35 AM, Straus, Daniel B wrote:
I am having a problem where only some of the xcrysden functionality works in
w2web.
Execution-->
Hi Peter,
Thanks for the response. In case this is helpful to anyone in the future:
To get w2web working on the cluster and not get banned for accidentally running
things on the login node, I modified the w2web source so it does not create a
new configuration for every node by fixing the host
I am having a problem where only some of the xcrysden functionality works in
w2web.
Execution-->view structure does not work. The following message is printed:
View structure with XCrysDen
Requires X-Windows system ...
However, if I go to Tasks-->El. Dens. and click either the Calculate density
Hi,
I am trying to set up WIEN2k ver 23.2 to run on a SLURM cluster. I have gotten
it to work with SCALAPACK, runnning with a slurm batch submission script
through w2web by following the examples.
I have two issues.
1. Is it possible to make the "x dstart" button in the initialize web
