Dalton

Overview

Dalton is a program for the calculations of molecular properties at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory. Many of these properties are only available in the Dalton suite. Currently Dalton version 2022.0 is installed on the CSF3. LSDalton is not currently installed – contact us should you require it:

Restrictions on use

There are no restrictions on accessing this software on the CSF. Please review the  LGPL license.

Set up procedure

We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.

Load one of the following modulefiles:

module load apps/gcc/dalton/2022.0-non-mpi
module load apps/gcc/dalton/2022.0-mpi

Once the modules are loaded, the below command can be used to see more usage options available:

dalton --help

Running the application

Please do not run Dalton on the login node. Jobs should be submitted to the compute nodes via batch.

If you would like to run the Dalton test jobs below, here are the two input files ‘caffeine.mol’ and ‘b3lyp_energy.dal’ required:

caffeine.mol

BASIS
6-31G
arbitrary text in here
arbitrary text in here
Atomtypes=4 Angstrom
Charge=7.0 Atoms=4
N 3.831536 0.000000 0.062646
N 3.391185 0.000000 1.965657
N 1.092573 0.000000 2.175061
N 0.000000 0.000000 0.000000
Charge=6.0 Atoms=8
C 2.359623 0.000000 0.016662
C 2.346242 0.000000 1.466600
C 4.217536 0.000000 1.154419
C 0.000000 0.000000 1.440000
C 1.179579 0.000000 -0.825950
C -1.305083 0.000000 -0.608570
C 1.079284 0.000000 3.614999
C 4.767291 0.000000 -1.031868
Charge=8.0 Atoms=2
O -1.345306 0.000000 1.827493
O 1.192499 0.000000 -2.225890
Charge=1.0 Atoms=10
H -2.067983 0.000000 0.168543
H -1.417118 0.889165 -1.227242
H -1.417118 -0.889165 -1.227242
H 0.049258 0.000000 3.968508
H 1.589271 -0.889165 3.982721
H 1.589271 0.889165 3.982721
H 4.222791 0.000000 -1.974970
H 5.393373 0.889165 -0.974180
H 5.393373 -0.889165 -0.974180
H 5.288201 0.000000 1.353412

b3lyp_energy.dal

**DALTON INPUT
.OPTIMISE
**WAVE FUNCTION
.DFT
B3LYP
**END OF INPUT

Serial batch job submission

Create a batch submission script (which will load the modulefile in the jobscript), for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
                    # NO -V line - we load modulefiles in the jobscript

module load apps/gcc/dalton/2022.0-non-mpi
export DALTON_TMPDIR=/scratch/$USER
dalton b3lyp_energy.dal caffeine.mol

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel batch job submission

Create a batch submission script (which will load the modulefile in the jobscript), for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
                    # NO -V line - we load modulefiles in the jobscript
#$ -pe smp.pe 8     # Reserve 2-32 cores

module load apps/gcc/dalton/2022.0-non-mpi
export DALTON_TMPDIR=/scratch/$USER
dalton -omp $NSLOTS b3lyp_energy.dal caffeine.mol

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Multi-node parallel batch job submission

Create a batch submission script (which will load the modulefile in the jobscript), for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
                    # NO -V line - we load modulefiles in the jobscript
#$ -pe mpi-24-ib.pe 48 # multiples of 24 cores

module load apps/gcc/dalton/2022.0-mpi 
export DALTON_TMPDIR=/scratch/$USER
mpirun -np $NSLOTS dalton b3lyp_energy.dal caffeine.mol

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Further info

Updates

None.

Last modified on February 24, 2022 at 3:11 pm by Ben Pietras