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
efficient).
run_lapw takes this .machines file and spans parallel jobs according to
you installation in siteconfig (usually ssh unless you configured this
differently). And for this you need of course passwordless ssh.
- Should this script generate .machines file which is present in the
CASE directory? Should this .machines file contain a list_of_all_nodes
times the tasks_per_node? For N=4 and tasks_per_node=8 this should be 32
lines, 8 lines per each node (like the localhost lines when running on
desktop machine).
Best,
Lukasz
On 2024-06-17 20:57, Peter Blaha wrote:
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 the definition of number of nodes:
#SBATCH -N 4 # define number of nodes
PS: For slurm
#command are slurm directives,
##command is a comment
command would be a Linux command, but not a SLURM directive.
DIRECTORY = /local/th1/topo/lplucin/Au-bulk-test
WIENROOT = /Users/lplucin/WIEN2k
SCRATCH = /SCRATCH
SLURM_NTASKS: Undefined variable.
Then I tried to define:
setenv SLURM_NTASKS_PER_NODE 8
setenv SLURM_NTASKS 32
These variables should be set automatically by the
#SBATCH --tasks-per-node=8
#SBATCH -N 4 # define number of nodes
directives.
PS: Your cluster support should have some information/documents how
one submits a slurm job and which variables should be set/used.
I could imagine that different slurm versions/setups work slightly
different.
but this did not help much, something started on one node, but
crashed immediately.
Any advice would be appreciated!
Best,
Lukasz
#!/bin/tcsh
#SBATCH -J compound
#SBATCH --tasks-per-node=8
##SBATCH [email protected]
##SBATCH --mail-type=END
## The next 3 lines may allow some the definition of specific queues
depending on your cluster
#SBATCH --partition topo
##SBATCH --qos=XXX
##SBATCH --account=XXX
#
#########################
#SBATCH -N 4 # define number of nodes
set mpijob=1 # define number of cores for one lapw1/2 mpi-job
##
## The lines above need to be adapted depending our your case (size
of the
## problem and number of k-points).
## The example requests 64 cores on 4 nodes (because core_per_nodes
is 16),
## and configures WIEN2k such that 4 k-point-parallel jobs will run
on 16-cores
## (one node) in mpi-mode, i.e. it assumes that you have 4, 8, 12 ...
k-points
## and the case is of a size that it runs reasonably on 16 cores.
## For a bigger case and only 1 k-point, you would set mpijob=64
instead....
#########################
set cores_per_node=8
setenv OMP_NUM_THREADS 1
set lapw2_vector_split=4
setenv PSM_SHAREDCONTEXTS_MAX 4
setenv SCRATCH /SCRATCH # set it to
recommended value
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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