job_yambo_gw

#!/bin/bash
#SBATCH --job-name=hBN_GW
#SBATCH --time=10:00:00
#SBATCH --nodes=8 
#SBATCH --ntasks-per-node=48
#SBATCH --cpus-per-task=1
#SBATCH --mem=384000
#SBATCH --account=ACCOUNT
#SBATCH --mail-user=EMAIL@gmail.com
#SBATCH --mail-type=END
#SBATCH --error=error.txt
#SBATCH --output=output.txt

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export MV2_ENABLE_AFFINITY=0 
export I_MPI_PIN_DOMAIN=auto 
export I_MPI_PIN_ORDER=bunch 
export KMP_AFFINITY=compact,granularity=fine,1
 
module load espresso

PPN=$(( $SLURM_NTASKS_PER_NODE * $SLURM_JOB_NUM_NODES ))
echo "number of MPI processes   = $PPN"
echo "number of OpenMP threads  = $OMP_NUM_THREADS"


### Yambo G0W0
mpirun   -np $PPN  yambo -F yambo_gw.in 


# G1W1
mv SAVE SAVE_G0W0
mkdir SAVE
cp SAVE_G0W0/ns.* SAVE/
yambo

sed 's%XfnQPdb= "none"%XfnQPdb= "E < SAVE_G0W0/ndb.QP"%;s%GfnQPdb= "none"%GfnQPdb= "E < SAVE_G0W0/ndb.QP"%' yambo_gw.in > yambo_g1w1.in

mpirun   -np $PPN  yambo -F yambo_g1w1.in 


# G2W2
mv SAVE SAVE_G1W1
mkdir SAVE
cp SAVE_G1W1/ns.* SAVE/
yambo

sed 's%XfnQPdb= "E < SAVE_G0W0/ndb.QP"%XfnQPdb= "E < SAVE_G1W1/ndb.QP"%;s%GfnQPdb= "E < SAVE_G0W0/ndb.QP"%GfnQPdb= "E < SAVE_G1W1/ndb.QP"%' yambo_g1w1.in > yambo_g2w2.in

mpirun   -np $PPN  yambo -F yambo_g2w2.in 


# G3W3
mv SAVE SAVE_G2W2
mkdir SAVE
cp SAVE_G2W2/ns.* SAVE/
yambo

sed 's%XfnQPdb= "E < SAVE_G1W1/ndb.QP"%XfnQPdb= "E < SAVE_G2W2/ndb.QP"%;s%GfnQPdb= "E < SAVE_G1W1/ndb.QP"%GfnQPdb= "E < SAVE_G2W2/ndb.QP"%' yambo_g2w2.in > yambo_g3w3.in

mpirun   -np $PPN  yambo -F yambo_g3w3.in