vasp-4.6-ompi-iqtc01.sub

#!/bin/bash 
##########################################
# SGE options and parameters
########################################## 
# (1) Name of the job 
#$ -N VASP-4.6-OMPI
# (2) Requested resources 
# Parallel Environment and number of cores
#$ -pe ompi 16
# Queue
#$ -q iqtc01.q
# Shell
#$ -S /bin/bash
# (3) Output files 
#$ -cwd 
#$ -o vasp-ompi.out 
#$ -e vasp-ompi.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 openmpi/1.3.3_intel_11.1.059
module load vasp/4.6.28_openmpi_intel
########################################## 
# Copying files needed 
########################################## 
# We copy the inputs to the directory where the jobs will run 
echo "Got $NSLOTS processors."
cd $WORKDIR 
cp -r /home/jblasco/TESTS/vasp-4.6/tests/test-hg/* .
########################################## 
# Run the job 
########################################## 

startdir=$PWD
export OMP_NUM_THREADS=1

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

mpirun -np $NSLOTS /aplic/vasp/4.6.28_ompi_intel/vasp

########################################## 
# Copy the results to our home directory
########################################## 
mkdir -p $HOME/TESTS/vasp-4.6/tests/out
cp -r * $HOME/TESTS/vasp-4.6/tests/out/