Dalton []

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===== Dalton =====

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

[[https://daltonprogram.org|Dalton and LSDalton]]

==== Dalton examples ====

=== Dalton 2020.1 ===

[[https://gitlab.com/dalton/dalton/-/tree/2020.1/DALTON/test/tddft_tda|tddft_tda]]

==== Job Dalton CPU ====

=== Dalton 2020.1 ===

<code bash 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
</code>

==== Job Dalton CPU MPI ====

=== Dalton 2020.1 ===

<code bash 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
</code>

===== LSDalton =====

==== LSDalton examples ====

=== LSDalton 2020.0 ===

[[https://gitlab.com/dalton/lsdalton/-/tree/release/2020/test/ddynam/ddyn_rapid|ddyn_rapid]]

==== Job LSDalton CPU ====

=== LSDalton 2020.0 ===

<code bash 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
</code>

==== Job LSDalton CPU OpenMP ====

=== LSDalton 2020.0 ===

<code bash 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
</code>

==== Job LSDalton CPU MPI ====

=== LSDalton 2020.0 ===

<code bash 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
</code>

==== Job LSDalton CPU MPI OpenMP ====

=== LSDalton 2020.0 ===

<code bash 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
</code>