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Dalton - a quantum chemistry program

Introduction

Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

Licensing and Versions

Leibniz Computing Centre makes use of the academic site license for this package. Please note that you are required to comply with the license terms, especially the requirement to include the proper citation in any published work arising from the use of the program.

Version 2.0 of Dalton is installed on all HPC systems at LRZ.

Usage

After login to the system (choose one of the login nodes), please load the appropriate environment module via

module load dalton

Subsequently, you can call Dalton via

dalton <further options> input_file

Depending on the options you provide to the dalton wrapper script, it will run in parallel or serial mode.

Generally it is recommended to use Dalton in batch mode; for this purpose example job scripts are provided below. Especially note that on the HLRB-II you need to use a PBS job script instead of the SGE ones provided for the cluster.

Parallel processing (Linux Cluster) Note that a run time limit of 24 hours is specified in the examples, and that at least 8 CPUs must be used on the Altix
Itanium Cluster	x86_64 Cluster	SGI Altix
#!/bin/bash #$-o $HOME/mydir/dalton.out -j y #$-N dalton #$-S /bin/bash #$-l h_rt=24:00:00 #$-pe mpi_pe 12 # can also replace mpi_pe # by mpi (Myrinet 4-way systems) # specify multiples of 2 for mpi_pe # and multiples of 4 for mpi #$-M wrzlprmft@mydomain . /etc/profile cd mydir module load dalton dalton -N $NSLOTS input_file	#!/bin/bash #$-o $HOME/mydir/dalton.out -j y #$-N dalton #$-S /bin/bash #$-l h_rt=24:00:00 #$-pe mpi_8 8 #$-M wrzlprmft@mydomain . /etc/profile cd mydir module load dalton dalton -N $NSLOTS input_file	#!/bin/bash #$-o $HOME/mydir/dalton.out -j y #$-N dalton #$-S /bin/bash #$-l h_rt=24:00:00 #$-pe numa 16 #$-M wrzlprmft@mydomain . /etc/profile cd mydir module load dalton dalton -N $NSLOTS input_file

Parallel processing (Linux Cluster)
Note that a run time limit of 24 hours is specified in the examples, and that at least 8 CPUs must be used on the Altix

Itanium Cluster

x86_64 Cluster

SGI Altix

#!/bin/bash
#$-o $HOME/mydir/dalton.out -j y
#$-N dalton
#$-S /bin/bash
#$-l h_rt=24:00:00 
#$-pe mpi_pe  12
# can also replace mpi_pe 
# by mpi (Myrinet 4-way systems)
# specify multiples of 2 for mpi_pe
# and multiples of 4 for mpi
#$-M  wrzlprmft@mydomain
. /etc/profile
cd mydir
module load dalton

dalton -N $NSLOTS input_file

#!/bin/bash
#$-o $HOME/mydir/dalton.out -j y
#$-N dalton
#$-S /bin/bash
#$-l h_rt=24:00:00 
#$-pe mpi_8 8
#$-M  wrzlprmft@mydomain
. /etc/profile
cd mydir
module load dalton

dalton -N $NSLOTS input_file

#!/bin/bash
#$-o $HOME/mydir/dalton.out -j y
#$-N dalton
#$-S /bin/bash
#$-l h_rt=24:00:00 
#$-pe numa 16
#$-M  wrzlprmft@mydomain
. /etc/profile
cd mydir
module load dalton

dalton -N $NSLOTS input_file

Parallel processing (HLRB-II)
#!/bin/bash #PBS -o /home/hlrb2/group/user/mydir/myjob.out #PBS -j oe #PBS -S /bin/bash #PBS -l select=32:ncpus=1 #PBS -l walltime=12:00:00 #PBS -N dalton_job #PBS -M wrzlprmft@mydomain #PBS -m abe . /etc/profile.d/modules.sh cd mydir module load dalton dalton -N $NSLOTS input_file

Parallel processing (HLRB-II)

#!/bin/bash
#PBS -o /home/hlrb2/group/user/mydir/myjob.out 
#PBS -j oe 
#PBS -S /bin/bash 
#PBS -l select=32:ncpus=1 
#PBS -l walltime=12:00:00 
#PBS -N dalton_job
#PBS -M wrzlprmft@mydomain
#PBS -m abe 
. /etc/profile.d/modules.sh
cd mydir
module load dalton

dalton -N $NSLOTS input_file

Documentation

Is available on the systems in PDF format. Please inspect the $DALTON_DOC directory after loading the dalton environment module.

Leibniz Supercomputing Centre