#PBS -S /bin/bash
#PBS -N crm_rans_pylava
#PBS -l select=1:ncpus=256:mpiprocs=4:model=tur_ath
#PBS -l walltime=02:00:00
#PBS -j oe
#PBS -W group_list=<your project group ID>
#PBS -q normal

cd $PBS_O_WORKDIR

# Modules and Environments
module purge

# Load the module for LAVA
module use /swbuild/LAVA/LAVA_modules
module load LAVA

# Source the virtual environment which contains all 
# the necessary python packages for optimization.
# The user is responsible for creating this virtual env
source path/to/virtual_env/bin/activate

# Set environment variables for MPI and OMP
export MPI_NUM_MEMORY_REGIONS=0
export OMP_NUM_THREADS=64
export OMP_PLACES=cores
export OMP_PROC_BIND=close

#Solver
mpiexec -np 4 --ppn 4 --cpu-bind depth --depth 64 python run_pylava.py | tee run.out