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CNMS
CNMS_Computing_Resources
Commits
0e8a4b1c
Commit
0e8a4b1c
authored
Apr 23, 2018
by
Doak, Peter W
Browse files
running with more memory
parent
ef22c04f
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1
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METIS/VASP/vasp_job.pbs
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0e8a4b1c
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@@ -24,3 +24,12 @@ export MODULEPATH=${MODULEPATH}:/sw/user_tools/cades-cnms/modules
module load vasp/5.4.4_cnms
aprun
-j1
-n16
-S4
${
VASP_MPI_FLAGS
}
$VASP
2>&1
>
vasp_out
#HIGH MEMORY REQUIREMENTS:
# if you want equivalent mpi processes x i.e. -nx
# then you must ask for double the nodes
# 2x memory per process
#aprun -j1 -n8 -S2 ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out
# 4x memory per process
#aprun -j1 -n4 -S2 ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out
# 8x memory per process
#aprun -j1 -n2 -S1 ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out
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