Dalton Suite
Description
The Dalton suite is a powerful tool for electronic structure
calculations that consists of two separate executables, Dalton and
LSDalton. The Dalton code supports calculations of molecular
properties at different levels of theory (HF, DFT, MCSCF, MC-srDFT, CC,
etc.) , whereas LSDalton is a linear-scaling HF and DFT code suitable
for large molecular systems. A longer description of the Dalton and
LSDalton programs features can be found
here. The Dalton suite is
licensed under the GNU Lesser General Public License, Version 2.1.
For more information, visit the Dalton Official
Website.
Loading the Dalton Module
Grace Instructions:
To purge unnecessary modules before getting started:
[NetID@grace2]ml purge
List the versions of Dalton installed (as of 07/26/2021):
[NetID@grace2] mla dalton
Dalton/2020.0
List the required module dependencies for DaltonVersion:
[NetID@grace2] ml spider Dalton/2020.0
Finally, load DaltonVersion with the dependencies listed first to setup your environment to run Dalton:
[NetID@grace2] ml intel/2020b Dalton/2020.0
Grace Example Job file for Dalton
A multicore (48 cores per node) example: (Updated July 26, 2021)
#!/bin/bash
##NECESSARY JOB SPECIFICATIONS
#SBATCH --job-name=dalton # Sets the job name to dalton
#SBATCH --time=2:00:00 # Sets the runtime limit to 2 hr
#SBATCH --ntasks=48 # Requests 48 cores
#SBATCH --ntasks-per-node=48 # Requests 48 cores per node (1 node)
#SBATCH --mem=360G # Requests 360GB of memory per node
#SBATCH --error=dalton.job.e%J # Sends stderr to dalton.job.e[jobID]
#SBATCH --output=dalton.job.o%J # Sends stdout to dalton.job.o[jobID]
cd $SLURM_SUBMIT_DIR # Change to the directory where the job was submitted from
ml purge # purge all module
ml intel/2020b Dalton/2020.0 # load the module for dalton
export DALTON_NUM_MPI_PROCS=$SLURM_NPROCS # set OMP_NUM_THREADS to the number of cores requested above
dalton -N $SLURM_NPROCS filename.dal filename.mol # run Dalton
exit #exit when the job is done
To submit the job to the queue, use the following command:
[NetID@Grace ~]$ sbatch jobscript