Elk is an all-electron full-potential linearized augmented-plane wave (FP-LAPW) code for determining the properties of crystalline solids.

• 2.2.10 compiled with MPI (Open MPI)
• 2.2.10 compiled with GCC (OpenMP)

SGE example script to execute from lumiere cluster: mesologin1.univ-fcomte.fr

#!/bin/bash -l
 
 
#$ -V
 
#$ -o $JOB_NAME.o$JOB_ID
 
#$ -N Elk_program
 
#$ -pe openmp 8  ## changeme max = 16
 
 
export OMP_NUM_THREADS=$NSLOTS
 
module load elk
 
 
elk elk.ini

SGE example script to execute from mesocomte cluster: mesocluster.univ-fcomte.fr

#!/bin/bash -l
 
 
#$ -V
 
#$ -o $JOB_NAME.o$JOB_ID
 
#$ -N Elk_program
 
#$ -pe impi_tight 32  ## a adapter
 
module load elk
 
mpirun -np $NSLOTS elk elk.ini

http://elk.sourceforge.net