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Usage of Dalton on JUROPA/HPC-FF

Dalton is available on JUROPA/HPC-FF and can be used by loading the corresponding module

module load dalton

The example given below is stored on JUROPA/HPC-FF in

/usr/local/dalton/dalton-2.0-cam/examples/Quickstep

Just launch the job by

msub energy_parallel_dalton.job

where energy_parallel_dalton.job has the following content

#!/bin/bash -x

#### CPU time limit
#MSUB -l walltime=00:30:00

#MSUB -S /bin/bash

#MSUB -l nodes=1:ppn=8
#MSUB -M "must be specified"
#MSUB -N dalton_energy_parallel
#MSUB -j eo
#MSUB -v tpt=1

cd ${PBS_O_WORKDIR}

eval `tclsh /usr/local/module/modulecmd.tcl sh autoinit`
module load dalton/2.0
module list

dalton -M 1024 -N 4 energy_parallel.dal energy_parallel.mol


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