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The most recent compiled version is fluorine neon, and it has been built using with the intel-oneapi compiler (v. 2021.2) and linked to Intel MKL (including FFTW). N.B.: exciting
fluorine is also available.
The exciting
module depends on impi/2021.7.1
.
exciting | Module file | Requirement | Compute Partitions | Features | CPU/GPU | Lise/Emmy |
---|
fluorine | exciting/009-fluorine | impi/2021.7.1 | CentOS 7 | MPI, OpenMP, MKL (including FFTW) | / | / |
neon-20 | exciting/010-neon | impi/2021.7.1 | CentOS 7 | MPI, OpenMP, MKL (including FFTW) | / | / |
neon-21 | exciting/010-neon-21 | impi/2021.7.1 | CentOS 7 | MPI, OpenMP, MKL (including FFTW) | / | / |
neon-21 | exciting/010-neon-21 | impi/2021.13 | Rocky Linux 9 | MPI, OpenMP, MKL (including FFTW) | / | / |
Example Jobscripts
Codeblock |
---|
language | bash |
---|
title | For compute nodes with 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=${SLURM_CPUS_PER_TASK}
# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m
# Do not use the CPU binding provided by slurm
export SLURM_CPU_BIND=none
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core
# Important: Do not use srun when SLURM_CPU_BIND=none in combination with the pinning settings defined above
mpirun exciting |
Codeblock |
---|
language | bash |
---|
title | For compute nodes with CentOS 7 |
---|
|
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --partition standard96
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --job-name=exciting
module load impi/2021.7.1
# Load exciting neon
# Check the table above to find which module to load, depending on the version to be used
module load exciting/009010-neon-fluorine21
# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${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 |