This means there is a one to one correspondence between the MPI processes running on a node and the number of cores available on that node. Using the number of nodes requested ( nodes=2 in this case), this script sets the number of parallel threads that each process uses.įollowing the recommendations from QuantumWise, the setup uses a number of processes per node equal to the number of cores available (48, currently). The number of parallel MPI processes that each node runs andThe setup for the parallel run is prepared automatically by the script atk.sh #SBATCH -job-name=atkTest module purge module load ATK/2.36.0-GCCcore-9.3.0.
The submission script for this job should look something like this: Assume the calculations to run are programmed in the python file atkTest.py, which are to be carried out using atkpython. Then, you need to prepare a submission script for the ATK job. (The default is normally the latest version available.) If no version is specified, the default version is loaded. The desired version can be specified when loading the module, e.g. A few versions of ATK may be available, all managed through the modules use the command: module spider atk prepare a ATK job submission script andįirst, you need to load the module for the ATK package.ATK can run in parallel on ARC-C cluster using MPI.
Quantumwise how to atkpython executable software#
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