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SW:Dalton

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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