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UEABS
ueabs
Commits
6c6a6778
Commit
6c6a6778
authored
Jan 14, 2019
by
Andrew Emerson
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Added computer system dirs
parent
f2c3dfbd
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quantum_espresso/Juwels/README.md
quantum_espresso/Juwels/README.md
+12
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quantum_espresso/Juwels/ausurf.job
quantum_espresso/Juwels/ausurf.job
+14
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quantum_espresso/Juwels/install.sh
quantum_espresso/Juwels/install.sh
+10
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quantum_espresso/Juwels/job
quantum_espresso/Juwels/job
+14
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quantum_espresso/PizDaint/README.md
quantum_espresso/PizDaint/README.md
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quantum_espresso/Juwels/README.md
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6c6a6778
# Quantum Espresso onthe Juwels system (JSC)
## Notes
-
before using
```configure```
perform the following command
```
bash
unset
ARCH
```
otherwise configure will not detect correctly taht Juwels is a Linux system
-
On Juwels both Intel and Parastation MPI libraries are available. Parastation may be
more stable
quantum_espresso/Juwels/ausurf.job
0 → 100644
View file @
6c6a6778
#
!/
bin
/
bash
#
#
Example
job
script
for
AUSURF
(
2
k
points
)
#
SBATCH
--
nodes
=
1
#
SBATCH
--
ntasks
=
48
#
SBATCH
--
ntasks
-
per
-
node
=
48
#
SBATCH
--
output
=
mpi
-
out
.%
j
#
SBATCH
--
error
=
mpi
-
err
.%
j
#
SBATCH
--
time
=
01
:
00
:
00
#
SBATCH
--
partition
=
batch
module
load
Intel
IntelMPI
imkl
QE_HOME
=
$
HOME
/
q
-
e
-
qe
-
6.3
srun
$
QE_HOME
/
bin
/
pw
.
x
-
npool
2
-
ndiag
16
-
input
ausurf
.
in
quantum_espresso/Juwels/install.sh
0 → 100644
View file @
6c6a6778
#!/bin/bash
#module load Intel IntelMPI imkl
# the parastation MPI seems to work better than Intel MPI
module load intel-para/2018b-mt
# the next line is important because otherwise the QE configure does not
# recognise JUWELS as a Linux system
unset
ARCH
CC
=
icc
FC
=
ifort
MPIF90
=
mpiifort ./configure
--enable-openmp
--with-scalapack
=
intel
quantum_espresso/Juwels/job
0 → 100644
View file @
6c6a6778
#!/bin/bash
#
# Example job script for AUSURF (2 k points)
#SBATCH --nodes=1
#SBATCH --ntasks=48
#SBATCH --ntasks-per-node=48
#SBATCH --output=mpi-out.%j
#SBATCH --error=mpi-err.%j
#SBATCH --time=01:00:00
#SBATCH --partition=batch
module load Intel IntelMPI imkl
QE_HOME
=
$HOME
/q-e-qe-6.3
srun
$QE_HOME
/bin/pw.x
-npool
2
-ndiag
16
quantum_espresso/PizDaint/README.md
0 → 100644
View file @
6c6a6778
# PizDaint (CSCS, Switzerland)
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