Differences
This shows you the differences between two versions of the page.
Next revision | Previous revisionLast revisionBoth sides next revision | ||
doku:recommendations [2014/06/18 08:23] – created ir | doku:recommendations [2017/09/08 09:33] – removed ir | ||
---|---|---|---|
Line 1: | Line 1: | ||
- | ====== 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 ==== | ||
- | |||
- | * [[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 | ||