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doku:recommendations [2014/06/18 08:24] – ir | doku:recommendations [Unknown date] (current) – external edit (Unknown date) 127.0.0.1 | ||
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====== Recommendations ====== | ====== Recommendations ====== | ||
- | ==== General recommendations ==== | ||
- | |||
- | To make sure that the MPI communication happens via the infiniband fabric, please use the following settings in your job-script and/or in your .bashrc file: | ||
- | |||
- | export I_MPI_DAT_LIBRARY=/ | ||
- | export OMP_NUM_THREADS=1 | ||
- | export I_MPI_FABRICS=shm: | ||
- | export I_MPI_FALLBACK=0 | ||
- | export I_MPI_CPUINFO=proc | ||
- | export I_MPI_PIN_PROCESSOR_LIST=1, | ||
- | export I_MPI_JOB_FAST_STARTUP=0 | ||
==== Recommendations for various codes ==== | ==== Recommendations for various codes ==== | ||
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* [[vasp-vsc2|VASP]] | * [[vasp-vsc2|VASP]] | ||
* [[antares-vsc2|ANTARES]] | * [[antares-vsc2|ANTARES]] | ||
+ | * [[doku: | ||
* [[wien2k-vsc2|WIEN2k]] | * [[wien2k-vsc2|WIEN2k]] | ||
* [[mpi-helium-vsc2|MPI-Helium]] | * [[mpi-helium-vsc2|MPI-Helium]] | ||
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* [[gaussian09|Gaussian09]] | * [[gaussian09|Gaussian09]] | ||
* [[sequential-codes|Sequential codes]] | * [[sequential-codes|Sequential codes]] | ||
- | |||
==== Recommendations for advanced users ==== | ==== Recommendations for advanced users ==== |