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
