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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--
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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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