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| - | ====== 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 '' | ||
| - | < | ||
| - | 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 ==== | ||
| - | |||
| - | * [[vasp-vsc2|VASP]] | ||
| - | * [[antares-vsc2|ANTARES]] | ||
| - | * [[wien2k-vsc2|WIEN2k]] | ||
| - | * [[mpi-helium-vsc2|MPI-Helium]] | ||
| - | * [[wrf-vsc2|WRFV3]] | ||
| - | * [[gaussian09|Gaussian09]] | ||
| - | * [[sequential-codes|Sequential codes]] | ||
| - | |||
| - | |||
| - | ==== Recommendations for advanced users ==== | ||
| - | |||
| - | * [[fft]] libraries | ||
| - | * [[large]] jobs with more than 1024 cores | ||
| - | * [[memory]] intensive jobs requiring more than 2 GB per core | ||
| - | * [[ScaLAPACK]] compile options | ||
| - | * [[nwchem-vsc2|NWChem]] | ||
| - | * [[blas|Linking to BLAS Libraries]] | ||
| - | * user defined [[prolog|prolog and epilog]] scripts | ||