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UEABS
ueabs
Commits
7c880b68
Commit
7c880b68
authored
Feb 27, 2019
by
Cedric Jourdain
🐵
Browse files
Merge branch 'r2.1-dev' of
https://repository.prace-ri.eu/git/UEABS/ueabs
into r2.1-dev
parents
26d64650
63486a2b
Changes
20
Hide whitespace changes
Inline
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quantum_espresso/DEEP-sdv/job
0 → 100644
View file @
7c880b68
#!/bin/bash
#SBATCH -N 4
#SBATCH --tasks-per-node=64
#SBATCH --partition=knl
#SBATCH --cpus-per-task=1
#SBATCH --time=2:00:00
exe
=
$HOME
/q-e-qe-6.3/bin/pw.x
export
OMP_NUM_THREADS
=
1
module load intel parastation
module load extoll
numactl
-H
srun
$exe
-npool
2
-ndiag
32
-input
ausurf.in
>
ausurf-4-snc4.out
quantum_espresso/MareNostrum/job
0 → 100644
View file @
7c880b68
#!/bin/bash
#SBATCH -N1
#SBATCH --job-name=ausurf-1
#SBATCH --tasks-per-node=48
##SBATCH --cpus-per-task=1
#SBATCH --time=1:00:00
#SBATCH --output=trace-1.out
export
OMP_NUM_THREADS
=
1
QE_HOME
=
$HOME
/q-e-qe-6.3
start_time
=
$(
date
+
"%s"
)
srun
$QE_HOME
/bin/pw.x
-npool
2
-ndiag
16
-input
ausurf.in
end_time
=
$(
date
+
"%s"
)
walltime
=
$((
$end_time
-
$start_time
))
echo
"walltime
$walltime
"
quantum_espresso/MareNostrum/job-merge
0 → 100644
View file @
7c880b68
#!/bin/bash
#SBATCH -N1
#SBATCH --job-name=ausurf-1
#SBATCH --tasks-per-node=10
##SBATCH --cpus-per-task=1
#SBATCH --time=30:00
export
OMP_NUM_THREADS
=
1
QE_HOME
=
$HOME
/q-e-qe-6.3
start_time
=
$(
date
+
"%s"
)
${
EXTRAE_HOME
}
/bin/mpi2prv
-f
TRACE.mpits
-e
$QE_HOME
/bin/pw.x
-o
trace.prv
end_time
=
$(
date
+
"%s"
)
walltime
=
$((
$end_time
-
$start_time
))
echo
"walltime
$walltime
"
quantum_espresso/MareNostrum/job-trace
0 → 100644
View file @
7c880b68
#!/bin/bash
#SBATCH -N1
#SBATCH --job-name=ausurf-1
#SBATCH --tasks-per-node=48
##SBATCH --cpus-per-task=1
#SBATCH --time=1:00:00
#SBATCH --output=trace-1.out
export
OMP_NUM_THREADS
=
1
QE_HOME
=
$HOME
/q-e-qe-6.3
module load gcc/7.2.0
module load extrae
start_time
=
$(
date
+
"%s"
)
srun ./trace.sh
$QE_HOME
/bin/pw.x
-npool
2
-ndiag
16
-input
ausurf.in
end_time
=
$(
date
+
"%s"
)
walltime
=
$((
$end_time
-
$start_time
))
echo
"walltime
$walltime
"
quantum_espresso/MareNostrum/trace.sh
0 → 100755
View file @
7c880b68
#!/bin/bash
export
EXTRAE_HOME
=
/apps/BSCTOOLS/extrae/3.6.1/impi_2017_4
export
EXTRAE_CONFIG_FILE
=
extrae.xml
export
LD_PRELOAD
=
${
EXTRAE_HOME
}
/lib/libmpitrace.so
## Run the desired program
$*
quantum_espresso/test_cases/large/C.pbe-van_bm.UPF
0 → 100644
View file @
7c880b68
This source diff could not be displayed because it is too large. You can
view the blob
instead.
quantum_espresso/test_cases/large/H.pbe-van_bm.UPF
0 → 100644
View file @
7c880b68
<PP_INFO>
Generated using Vanderbilt code, version 7 3 4
Author: Bernd Meyer Generation date: 11 2 2003
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calculation
8.00000000000E-01 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
1S 1 0 1.00 10.00000000000 0.80000000000 -0.47719090823
</PP_INFO>
<PP_HEADER>
0 Version Number
H Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
1.00000000000 Z valence
-0.91748955061 Total energy
25.000000 100.0000000 Suggested cutoff for wfc and rho
0 Max angular momentum component
615 Number of points in mesh
1 1 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
1S 0 1.00
</PP_HEADER>
<PP_MESH>
<PP_R>
0.00000000000E+00 4.23708090800E-05 8.54658880079E-05 1.29297617166E-04
1.73878588562E-04 2.19221609446E-04 2.65339705991E-04 3.12246127033E-04
3.59954347880E-04 4.08478074179E-04 4.57831245860E-04 5.08028041132E-04
5.59082880565E-04 6.11010431224E-04 6.63825610891E-04 7.17543592346E-04
7.72179807723E-04 8.27749952951E-04 8.84269992258E-04 9.41756162756E-04
1.00022497911E-03 1.05969323828E-03 1.12017802435E-03 1.18169671342E-03
1.24426697862E-03 1.30790679519E-03 1.37263444560E-03 1.43846852486E-03
1.50542794582E-03 1.57353194464E-03 1.64280008627E-03 1.71325227011E-03
1.78490873571E-03 1.85779006859E-03 1.93191720613E-03 2.00731144364E-03
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3.01119313267E-02 3.06690235772E-02 3.12356385422E-02 3.18119389993E-02
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9.39468961911E-02 9.55951580770E-02 9.72715946995E-02 9.89766876664E-02
1.00710926818E-01 1.02474810367E-01 1.04268845045E-01 1.06093546241E-01
1.07949438157E-01 1.09837053956E-01 1.11756935912E-01 1.13709635571E-01
1.15695713906E-01 1.17715741477E-01 1.19770298601E-01 1.21859975512E-01
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1.32856531060E-01 1.35169898851E-01 1.37522810436E-01 1.39915941761E-01
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2.00791206240E-01 2.04265822493E-01 2.07799832461E-01 2.11394251398E-01
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