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| doku:recommendations [2014/06/18 08:24] – ir | doku:recommendations [2017/08/31 14:51] – [Recommendations for various codes] ir | ||
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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 ==== | ||
| Line 16: | Line 5: | ||
| * [[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]] | ||
| Line 21: | Line 11: | ||
| * [[gaussian09|Gaussian09]] | * [[gaussian09|Gaussian09]] | ||
| * [[sequential-codes|Sequential codes]] | * [[sequential-codes|Sequential codes]] | ||
| - | |||
| ==== Recommendations for advanced users ==== | ==== Recommendations for advanced users ==== | ||