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UEABS
ueabs
Commits
06277305
Commit
06277305
authored
Apr 29, 2019
by
Andrew Emerson
Browse files
Skylake job file added.
parent
4a9df852
Changes
2
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Inline
Side-by-side
quantum_espresso/Marconi-skylake/submit.job
0 → 100644
View file @
06277305
#
!/
bin
/
bash
#
SBATCH
-
J
prace
-
qe
#
SBATCH
--
mem
=
120
GB
#
SBATCH
--
time
=
00
:
30
:
00
#
SBATCH
--
nodes
=
5
#
SBATCH
--
ntasks
=
240
#
SBATCH
--
ntasks
-
per
-
node
=
48
#
SBATCH
--
cpus
-
per
-
task
=
1
#
SBATCH
--
account
=
cin_staff
#
SBATCH
--
partition
=
skl_usr_prod
#
ENDSLURM
start_time
=
$
(
date
+
"%s"
)
module
load
profile
/
chem
;
module
load
autoload
qe
/
6.3
export
OMP_NUM_THREADS
=
1
mpirun
-
n
240
pw
.
x
-
input
ausurf
.
in
-
npool
2
-
ndiag
16
touch
ready
end_time
=
$
(
date
+
"%s"
)
walltime
=
$
((
$
end_time
-
$
start_time
))
echo
"walltime $walltime"
quantum_espresso/README.md
View file @
06277305
...
...
@@ -228,8 +228,8 @@ Please check the Cineca documentation for information on using the
| UEABS name | QE name | Description | k-points | Notes|
|------------|---------------|-------------|----------|------|
| Small test case | AUSURF | 112 atoms | 2 | < 4-8 nodes on most systems |
|
Medium
test case | TA2O5 | Tantalum oxide| 26| Medium scaling, often 20 nodes |
| Large test case | CNT | Carbon nanotube | | Large scaling runs only. Memory and time requirements high|
|
Large
test case | TA2O5 | Tantalum oxide| 26| Medium scaling, often 20 nodes |
|
Very
Large test case | CNT | Carbon nanotube | | Large scaling runs only. Memory and time
very
requirements high|
__Last updated:
14-January
-2019__
__Last updated:
29-April
-2019__
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