SubmitScripts/vasp-5.2-ompi-iqtc04.sub at master · HPCKP/SubmitScripts · GitHub

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#!/bin/bash
##########################################
# SGE options and parameters
##########################################
# (1) Name of the job
#$ -N XRQTC.VASP_ceria-surface-96
# (2) Requested resources
# Parallel Environment and number of cores
#$ -pe omp* 24
# Queue
#$ -q iqtc04.q
# Shell
#$ -S /bin/bash
# (3) Output files
#$ -cwd
#$ -o vasp-XRQTC.VASP_ceria-surface-96.out
#$ -e vasp-XRQTC.VASP_ceria-surface-96.err
# (4) Remove the first '#' of the following 2 lines if you want to receive an email when the job ends.
##$ -m e
##$ -M yourmail@ub.edu
##########################################
# User environment.
##########################################
# Load the modules needed
. /etc/profile.d/modules.sh
module load VASP/5.2.12_ics-11.1.072_ompi-1.4.2
##########################################
# Copying files needed
##########################################
# We copy the inputs to the directory where the jobs will run
#cd $TMPDIR
mkdir -p /work/jblasco/vasp-XRQTC.VASP_ceria-surface-96
cd /work/jblasco/vasp-XRQTC.VASP_ceria-surface-96
cp -r $HOME/bench/VASP/XRQTC.VASP_ceria-surface/input/* .
##########################################
# Run the job
##########################################
export OMP_NUM_THREADS=1
ulimit -l unlimited

# -------------> WARNING <-------------------
# Check what binary fits your needs
# vasp             MPI parallel, charge density and wavefunction complex
# vasp_cd          MPI parallel, charge density: half grid mode (-DNGZhalf)
# vasp_gamma       MPI parallel, gamma-point only (-DwNGZhalf)
# vasp_vtst        MPI parallel, charge density + wavefunction complex + VASP TST Tools
# vasp_vtst_cd     MPI parallel, charge density: half grid mode (-DNGZhalf) + VASP TST Tools
# vasp_vtst_gamma  MPI parallel, gamma-point only (-DwNGZhalf) + VASP TST Tools
# -------------------------------------------

mpirun -np $NSLOTS vasp_cd

##########################################
# Copy the results to our home directory
##########################################
mkdir -p $HOME/bench/VASP/XRQTC.VASP_ceria-surface/OUT/vasp
#cp -r $TMPDIR $HOME/bench/VASP/XRQTC.VASP_ceria-surface/OUT/vasp/
cp -r /work/jblasco/vasp-XRQTC.VASP_ceria-surface-96 $HOME/bench/VASP/XRQTC.VASP_ceria-surface/OUT/vasp/
rm -fr /work/jblasco/vasp-XRQTC.VASP_ceria-surface-96
##########################################
# Temps dels resultats
##########################################
TEMPS=$(cat OUTCAR | grep "Total CPU time used" | awk '{print $(NF)}')
echo "$NSLOTS   $TEMPS" >> $HOME/bench/VASP/XRQTC.VASP_ceria-surface/benchmark-Nehalem-DP-XRQTC.VASP_ceria-surface.dat