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Commit 7c880b68 authored by Cedric Jourdain's avatar Cedric Jourdain 🐵
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Merge branch 'r2.1-dev' of https://repository.prace-ri.eu/git/UEABS/ueabs into r2.1-dev

parents 26d64650 63486a2b
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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>
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