Just to make sure, I have two questions:
- This script will allow running WIEN2k on slurm cluster without
passwordless ssh login?
No, I don't think so.
Yes, this script should create the .machines file on the fly in CASE.
In your example, probably 32 lines (I doubt that this will be very
e
Dear Prof. Blaha,
Thank you for the quick answer. I will be trying to adapt the script
with the help of our IT experts.
Just to make sure, I have two questions:
- This script will allow running WIEN2k on slurm cluster without
passwordless ssh login?
- Should this script generate .machines
Below some comments:
I have gotten the following error:
[lplucin@iffslurm Au-bulk-test]$ more slurm-69063.out
iffcluster0414: Using Ethernet for MPI communication.
SBATCH: Command not found.
It looks as if you have a line with
SBATCH ... in your script instead of
#SBATCH
Probably t
Dear All,
I am trying to setup the slurm submission without paswordless ssh. My
parameters are:
- only k-parallel and OMP (no mpi)
- 8 cores per node (it is an older cluster)
I have started with this script:
http://www.wien2k.at/reg_user/faq/slurm.job
and slightly adopted it (see the bottom
.
Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/
From: Peter Blaha
Sent: Tuesday, April 16, 2024 1:58 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] SLURM
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
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
inte
I am struggling a little to get stable performance for a large job using
slurm. It seems that default parameters are not good for Wien2k, so some
tweaking is needed. Some questions/requests for comments:
1) It looks like
#SBATCH --overlap
Is needed, and perhaps better "export SLURM_OVERLAP=1" in t
This may be too technical, but I thought I would ask as someone might have
seen something similar.
On a supercomputer using slurm/srun I am seeing irreproducible crashes,
some a Sigsev in lapw1_mpi/elpa, sometime a bus error in lapw2_mpi. These
are large calculations (Matrix size ~94K) using hybri
So it seems to works now.
The last messages are probably because you are using -it with a
perfectly converged calculation.
Remove (temporarely) the -it flag from the runsp_lapw
and remember: -it may only be faster for surfaces and large cells.
On 5/7/19 4:30 PM, webfin...@ukr.net wrot
Dear Prof. Blaha,
I'm using intel mpi 2019.3.199
the scalapack and blacs libs are located in the intel
compilers_and_libraries_2019.3.199 folder
OPTIONS file:
current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O1
The "Permission denied
(publickey,gssapi-keyex,gssapi-with-mic,password)" comes up with
different causes in a Google search. One time, that error seemed to go
away with a user by having them ssh into the nodes and fix the ssh file
permissions following the webpage:
https://serverfault.com/qu
Not enough info. I briefly checked your wiki (I have no idea of French),
but you seem to have Intelmpi (which I would recommend).
What mpi are you loading ?
Did you load all modules also in the batch job
What scalapack ?
What blacs-library ?
Post your OPTION files from $WIENROOT
and also the
Dear Prof. BlahaThank you!
The description of script for cluster is here
https://redmine.mcia.univ-bordeaux.fr/projects/cluster-curta/wiki/Slurm
(unfortunately it is in french and I'm not strong in cluster structures)
yes, the cluster uses "module" system. I'v used commands like "module load ...
So it seems that your cluster forbids to use ssh (even on assigned
nodes). If this is the case. you MUST use USE_REMOTE=0 and with
k-parallel mode you can use only one node (32 cores).
For mpi I do not know. There should be some "userguide" (web-site,
wicki, ...) for your cluster, where all
Dear Prof. Blaha
thank you for the explanation!
Sorry, I should put hostname in quotes. Script I used is based on that in the
WIEN-FAQ and produce .machines based on the nodes provided by the slurm:
for k-points:
#
1:n270
1:n270
1:n270
1:n270
1:n270
granularity:1
extrafine:1
for mpi:
#
1
When setting USE_REMOTE=0 it means, that you do not use "ssh" in
k-parallel mode.
This has the following consequences:
What you write for "hostname" in .machines is not important, only the
number of lines counts. And it will span as many k-parallel jobs as you
have lines (1:hostname), but they
WIEN2k 18.2 usersguide (pg. 237) has:
USE_REMOTE [0|1] determines whether parallel jobs are run in background
(on shared memory machines) or using ssh.
Since you are utilizing ssh-copy-id for using ssh, you most likely need
USE_REMOTE=1 [
https://www.mail-archive.com/wien@zeus.theochem.tuwie
Dear wien2k users,
wien2k_18.2
I'm trying to run a test task on a cluster with slurm batch system using mpi
parallelization.
In "parallel_options" USE_REMOTE=0, MPI_REMOTE=0.
(during the siteconfig_lapw the slurm option was chosen)
the k-point parallelization works well. But if I change the "slu
Dear All,
As I am currently trying to get Wien2k running on Stampede (also SLURM),
let me add a little clarification without disagreeing with anything Peter
said.
A typical workflow in Wien2k is (very simplified) an iterative loop
controlled by csh scripts:
1) A single serial multithreaded or mp
Hi,
WIEN2k has a usersguide, where the different parallelization modes are
extensively described.
On a cluster with a queuing system (like SLURM) it should not even be
possible to access nodes (except the frontend) via ssh without using
SLURM (on our SLURM machine ssh is possible only to nod
On 11/11/2015 03:07 PM, Laurence Marks wrote:
> And, at least in an interactive job, none of these work...
>
> Sigh. The man page of srun is also inconsistent with the actual srun
> used
Not sure if it will be better for your purposes, but what I use is
scontrol show hostnames $SLURM_NODEL
And, at least in an interactive job, none of these work...
Sigh. The man page of srun is also inconsistent with the actual srun
used
On Wed, Nov 11, 2015 at 7:08 AM, Laurence Marks
wrote:
> Thanks. Does it produce a one line/entry list?
>
> I found a variant that might also work (need to te
Thanks. Does it produce a one line/entry list?
I found a variant that might also work (need to test)
# Generate Machinefile for mpich such that hosts are in the same order as
if run via srun
srun -l /bin/hostname | sort -n | awk '{print $2}' > MACHINEFILE
# Run using generated Machine file:
mp
The commands
srun hostname -s >slurm.hosts
set proclist=`cat slurm.hosts|sort`
within a slurm-job give you a list of your hosts.
Am 11.11.2015 um 01:04 schrieb Laurence Marks:
Does anyone know the "machines" format for slurm? I want to expand
Machines2W so it can use it (& I can use a slurm ba
Does anyone know the "machines" format for slurm? I want to expand
Machines2W so it can use it (& I can use a slurm based system).
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAI
26 matches
Mail list logo
