Mare Nostrum job templates

quantum_espresso/MareNostrum/job

+#!/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

+#!/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

+#!/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

+#!/bin/bash
+export EXTRAE_HOME=/apps/BSCTOOLS/extrae/3.6.1/impi_2017_4
+export EXTRAE_CONFIG_FILE=extrae.xml
+export LD_PRELOAD=${EXTRAE_HOME}/lib/libmpitrace.so
+
+## Run the desired program
+$*