Re: [Wien] SLURM cluster issues

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

Re: [Wien] slurm mpi

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

Re: [Wien] slurm mpi

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

Re: [Wien] slurm mpi

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:

Re: [Wien] slurm mpi

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

Re: [Wien] slurm mpi

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

Re: [Wien] slurm mpi

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

Re: [Wien] slurm mpi

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: #

Re: [Wien] slurm mpi

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

Re: [Wien] slurm mpi

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 [

Re: [Wien] SLURM support "no ssh" for WIEN2k?

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

Re: [Wien] SLURM support "no ssh" for WIEN2k?

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

Re: [Wien] Slurm

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

Re: [Wien] Slurm

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:

Re: [Wien] Slurm

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

Re: [Wien] Slurm

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