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CNMS
CNMS_Computing_Resources
Commits
b4ddac1a
Commit
b4ddac1a
authored
Apr 26, 2017
by
Doak, Peter W
Browse files
updated examples to conform to new submission params
parent
01beff5a
Changes
3
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CADES/ESPRESSO/espresso_job.pbs
View file @
b4ddac1a
...
...
@@ -6,8 +6,10 @@
#PBS -q batch
#PBS -l nodes=2:ppn=32:hw32
#PBS -l walltime=00:30:00
#PBS -A cnms
#PBS -l naccesspolicy=singlejob
#PBS -W group_list=cades-cnms
#PBS -l qos=
condo
#PBS -l qos=
std
#PBS -l naccesspolicy=singlejob
export
OMP_NUM_THREADS
=
1
...
...
CADES/LAMMPS/micelle/lammps_job.pbs
View file @
b4ddac1a
...
...
@@ -7,8 +7,9 @@
#PBS -l nodes=1:ppn=32:hw32
#PBS -l walltime=0:10:00
#PBS -l naccesspolicy=singlejob
#PBS -A cnms
#PBS -W group_list=cades-cnms
#PBS -l qos=
condo
#PBS -l qos=
std
export
OMP_NUM_THREADS
=
1
...
...
CADES/VASP/vasp_job.pbs
View file @
b4ddac1a
...
...
@@ -7,8 +7,9 @@
#PBS -l nodes=2:ppn=32:hw32
#PBS -l walltime=00:30:00
#PBS -l naccesspolicy=singlejob
#PBS -A cnms
#PBS -W group_list=cades-cnms
#PBS -l qos=
condo
#PBS -l qos=
std
export
OMP_NUM_THREADS
=
1
...
...
@@ -22,6 +23,6 @@ cat $PBS_NODEFILE >pbs_nodefile
#slower than they should. Refrain from using more than ~1 cpu per atom
#past 64 or 128 cores LSCALAPACK=.FALSE.
module load
env
/cades-cnms
module load vasp/5.4.1
.2
module load vasp/5.4.1
mpirun
-v
--report-bindings
${
VASP_MPI_FLAGS
}
$VASP
2>&1
>
vasp_out
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