[Wien] slurm script

[Peter Blaha]

Below some comments:

> I have gotten the following error:
> 
> [lplucin at 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 --mail-user=xxx at yyy.zzz
> ##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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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