JDFTX

JDFTx is a plane-wave density functional code designed for Joint Density Functional Theory (JDFT), a framework for ab initio calculations of electronic systems in contact with liquid environments.

Installed version

  • 1.0.0 with OpenMPI with GCC and MKL
  • 1.2.0 with OpenMPI with GCC and MKL

SGE script

#!/bin/bash 
 
#$ -q parallel.q
#$ -pe mpi 16
 
#$ -V
#$ -N jdftx_sge
#$ -o $JOB_NAME.$JOB_ID.out
#$ -e $JOB_NAME.$JOB_ID.err
 
#### on charge le module
 
module load jdftx
 
## lancement de l'application
 
### IMPORTANT la valeur de -c doit etre toujour egale a 1
 
mpirun -np $NSLOTS jdftx -c 1 -i input -o output

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