The kernel of the Dalton suite is the two powerful molecular electronic structure programs, Dalton and LSDalton:

Dalton and LSDalton

tddft_tda

slurm-dalton-cpu.sh

#!/bin/bash --login
#SBATCH --job-name=dalton_cpu
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=vrt
#SBATCH --qos=vrt
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load gnu8
module load openmpi3
module load dalton/2020.1-cpu
 
dalton tddft_tda.dal H2O_cc-pVDZ.mol

slurm-dalton-cpu-mpi.sh

#!/bin/bash --login
#SBATCH --job-name=dalton_cpu_mpi
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load gnu8
module load openmpi3
module load dalton/2020.1-cpu-mpi
 
dalton tddft_tda.dal H2O_cc-pVDZ.mol

ddyn_rapid

slurm-lsdalton-cpu.sh

#!/bin/bash --login
#SBATCH --job-name=lsdalton_cpu
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=vrt
#SBATCH --qos=vrt
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load gnu8
module load lsdalton/2020.0-cpu
 
export OMP_NUM_THREADS=1
 
lsdalton ddyn_rapid.dal H2O.mol

slurm-lsdalton-cpu-omp.sh

#!/bin/bash --login
#SBATCH --job-name=lsdalton_cpu_omp
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=16
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load gnu8
module load openmpi3
module load lsdalton/2020.0-cpu-omp
 
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}
 
lsdalton ddyn_rapid.dal H2O.mol

slurm-lsdalton-cpu-mpi.sh

#!/bin/bash --login
#SBATCH --job-name=lsdalton_cpu_mpi
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load gnu8
module load openmpi3
module load lsdalton/2020.0-cpu-mpi
 
export OMP_NUM_THREADS=1
export DALTON_NUM_MPI_PROCS=$SLURM_NPROCS
 
lsdalton ddyn_rapid.dal H2O.mol

slurm-lsdalton-cpu-mpi-omp.sh

#!/bin/bash --login
#SBATCH --job-name=lsdalton_cpu_mpi_omp
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load gnu8
module load openmpi3
module load lsdalton/2020.0-cpu-mpi-omp
 
export OMP_NUM_THREADS=4
export DALTON_NUM_MPI_PROCS=4
 
lsdalton ddyn_rapid.dal H2O.mol