- John Dalton - father of the modern atomic theory
What is Dalton?
The kernel of the Dalton2011 suite are two powerful molecular electronic structure programs, DALTON and LSDALTON.
DALTON, a molecular electronic structure program, Release Dalton 2011LSDALTON, a linear scaling molecular electronic structure program, Release Dalton 2011
Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.
Many of these properties are ONLY available in the Dalton suite.
URL: Dalton Homepage
Download Dalton and License Information
In order to download or use Dalton you need a valid user and password for downloading the software.
A site licence for bwGrid to use the Dalton progams has been granted to us (Konstanz).
Contact our bwGRID software support using this email : rainer.rutka(at)uni-konstanz.de
We will then contact the user with instructions for using Dalton on our cluster.
Download area URL: Download Dalton GZIP-Archive for Linux (valid user/password required)
Attention: The archive is not in compressed format! The suffix '*.tgz' is wrong. It's a normal tarball only.
- Dalton Latest Distribution: the actual distribution of Dalton we are running is: 2011 (V0)
Installed programs (in /opt/bwgrid/chem/dalton/2011/bin):
- dalton (shell-script for running DALTON, a wrapper)
- dalton_mpi.x (parallel version of DALTON)
- dalton.x ('normal' version of DALTON)
- lsdalton (shell-script for running LSDALTON)
- lsdalton.x ('normal' LSDALTON, no MPI)
bwGRID Anpassungen / adaptations
Main Programm (dalton)
| Description: | Module - File (including benchmarks) |
| Load module: | module load chem/dalton/2011 |
| Path/Filename: | /opt/bwgrid/chem/dalton/2011/modulefiles/chem-dalton-2011 |
compiler: intel 12.0 | mpi: openmpi 1.4.3 | numlib: mkl 10.3.5 (compiled in/static)
bwGRID examples
The PBS batch system can be used to manage the nodes allocation in a cluster of hosts. For example, using a particular job script, it's possible to communicate to the MPI launcher program (mpirun) the number and the list of nodes that PBS has allocated for the whole job as requested from the user. The PBS server will not run more jobs on the busy nodes until the end of the current job. Here is an example of a script to do this over our bwGRID network using an implementation of Open-MPI.
| Description | bwGRID - Example PBS File for submitting a job via. 'qsub' |
| Path/Filename: | /opt/bwgrid/chem/dalton/2011/bwgrid-examples/dalton-2011-bwgrid-example.pbs |
| All-in-One | bwGRID - Example PBS and Data Files for submitting a job via. 'qsub'. extract under: /opt/bwgrid/chem/dalton/2011 |
| Path/Filename: | /opt/bwgrid/chem/dalton/2011/bwgrid-examples/dalton-2011-bwgrid-examples.tgz |
Any published work arising from use of one of the Dalton2011 programs must acknowledge that program by a proper reference.
Δ 23.02.2012 | final version | rainer.rutka(at)uni-konstanz.de
