HPC Quantum Espresso

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

The following lines need to be added to you .bashrc file for the new cluster.

source /snufs/intel/composer_xe_2015.2.164/bin/compilervars.sh intel64
source /snufs/intel/impi/5.0.3.048/intel64/bin/mpivars.sh

Location of QE-5.1.1 Binaries.

/snufs/apps/qe/5.1.1/impi

QE Binaries for Hashwell

/snufs/apps/qe/5.1.1/impi/espresso-hsw/bin

QE Binaries for Sandybridge

/snufs/apps/qe/5.1.1/impi/espresso-sdb/bin

QE pseudo Directory

/snufs/apps/qe/5.1.1/impi/pseudo_espresso

Job Submission script

Example can be copied from /snufs/apps/qe/5.1.1/impi/submit.lsf.example

Explanation is given below in Blue.

#!/bin/bash
#BSUB -J QE_benchnew ( Name of Job )
#BSUB -n 64 ( Number of cores requested from Scheduler )
#BSUB -q high_mem ( Name of the queue )
#BSUB -e error.%J ( Error File will in the name of error.JOBID )
#BSUB -o out.%J ( Output file will be in name of out.JOBID)
#BSUB -R "span[ptile=16]"
 
MPI=64 ( Number of cores to submit Job on )
PPN=16 ( Processor tasks per node )
MYDIR=$(PWD)
 
EXE=/snufs/apps/qe/5.1.1/impi/espresso-hsw/bin/pw.x ( Executable path choose as per the processor architecture)
IN_FILE=$MYDIR/2T2NSeN-B.pw-in
OUT_FILE=$MYDIR/2T2NSeN-B.pw-16c.out
 
# Do not change anything below this
export I_MPI_DAPL_PROVIDER=ofa-v2-mlx4_0-1
export I_MPI_FABRICS=shm:dapl
export I_MPI_FALLBACK=0
export OMP_NUM_THREADS=1
export FORT_BUFFERED=yes
export I_MPI_PIN_PROCESSOR_LIST=0-15
rm -f host.list
cat $LSB_DJOB_HOSTFILE > ./host.list
env > log.env
mpiexec.hydra -np $MPI -f ./host.list -genvall -ppn $PPN  $EXE < $IN_FILE 2>&1 | tee -a $OUT_FILE