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# sbatch file:
#SBATCH --nodes=2
#SBATCH --cpus-per-task=16
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
# Within: dftb_in.hsd
Parallel {
Groups = 2
UseOmpThreads = Yes
}
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You can the confirm configuration within the output by noticing:
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# Within the output:
MPI processes: 2 (split into 2 groups)
OpenMP threads: 16 |
Illegal Instruction Issue
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Version | Notes | ||
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22.2 | Provides multi node parallelism. It has not been built with the optional packages: ARPACK-NG, ELSE, MAGNA nor PLUMED2. Note: This is the first version that installs DFTB via a conda environment, previous versions were manually installed. MPI functionality is provided by and packaged within the conda environment itself, and does not require us to load compilers/openmpi libraries. To utilize MPI your command line needs to take the form:
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21.2_mdForces | Provides multi node parallelism. This version is build from the specific mdForces tree branch off of the main application. It has been built with the optional package: ARPACK-NG | ||
22.1-ompi | Provides multi node parallelism. To utilize MPI your command line needs to take the form:
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