exciting
- Ronaldo Rodrigues Pela (Unlicensed)
- Scientific Consultant01
Owned by Ronaldo Rodrigues Pela (Unlicensed)
Description
exciting is an ab initio code that implements density-functional theory (DFT), capable of reaching the precision of micro Hartree. As its name suggests, exciting has a strong focus on excited-state properties. Among its features are:
- G0W0 approximation;
- Solution to the Bethe-Salpeter equation (BSE), to compute optical properties;
- Time-dependent DFT (TDDFT) in both frequency and time domains;
- Density-functional perturbation theory for lattice vibrations.
exciting is an open-source code, released under the GPL license.
More information is found on the official website: https://exciting-code.org/
Modules
exciting is currently available only on Lise. The standard species files deployed with exciting are located in $EXCITING_SPECIES. If you wish to use a different set, please refer to the manual.
The most recent compiled version is neon, and it has been built using with the intel-oneapi compiler and linked to Intel MKL (including FFTW).
| exciting | Module file | Requirement | Compute Partitions | Features | CPU/GPU |
|---|---|---|---|---|---|
|
|  /  | |||
|
| / | |||
|
| / | |||
| neon-21 | exciting/010-neon-21 | impi/2021.13 | CPU CLX - Rocky Linux 9 | MPI, OpenMP, MKL (including FFTW) | / |
| neon-21 | exciting/010-neon-21 | openmpi/gcc/5.0.3 | CPU Genoa - Rocky Linux 9 | MPI, OpenMP, MKL (including FFTW) | / |
Example Jobscripts
For compute nodes - CPU CLX - Rocky Linux 9
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --partition=cpu-clx
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --job-name=exciting
module load impi/2021.13
# Load exciting neon
# Check the table above to find which module to load, depending on the version to be used
module load exciting/010-neon-21
# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m
# Do not use the CPU binding provided by slurm
export SLURM_CPU_BIND=none
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core
# Important: Do not use srun when SLURM_CPU_BIND=none in combination with the pinning settings defined above
mpirun exciting
For compute nodes - CPU Genoa - Rocky Linux 9
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --partition=cpu-genoa
#SBATCH --nodes=3
#SBATCH --ntasks-per-node=12
#SBATCH --cpus-per-task=16
#SBATCH --job-name=exciting
module load openmpi/gcc/5.0.3
# Load exciting neon
# Check the table above to find which module to load, depending on the version to be used
module load exciting/010-neon-21
# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m
# Do not use the CPU binding provided by slurm
export SLURM_CPU_BIND=none
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
# Do not use srun combined with export SLURM_CPU_BIND=none
# Important: here we are using mpirun to start the MPI process. The pinning is performed according to the following line
mpirun --bind-to core --map-by ppr:${SLURM_NTASKS_PER_NODE}:node:pe=${OMP_NUM_THREADS} exciting