Add gromacs openmp config #62
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rfhaque
commented
Nov 30, 2023
•
rfhaque
commented
- Added the gromacs openmp config
- The config works with for the systems: cts1 and x86 (on cts1)
- The config fails for ats4 due to a cmake error within gromacs (this probably needs to be fixed within the gromacs build system)
- Running gromacs with hwloc on results in a runtime error on cts1 (hence the code is built with hwloc off)
pearce8
approved these changes
Nov 30, 2023
Let's try to repro this with the latest GROMACS release, see my comment on #61.
Same as above; also note that if CTS1 is this, hwloc is not critical since we have the internal hardware topology detection as a fallback. |
pearce8
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Feb 22, 2024
* Create gromacs/application.py * Add gromacs openmp config * Add gromacs openmp config (#62) * Update repo/gromacs/application.py Co-authored-by: Szilárd Páll <[email protected]> * Update repo/gromacs/application.py Co-authored-by: Szilárd Páll <[email protected]> * copyright * copyright * copyright * Draft ADAC experiment setup * CUDA experiment for LLNL-Sierra-IBM-power9-V100-Infiniband * CUDA config for LLNL-Pascal-Penguin-broadwell-P100-OmniPat * Fix target name * CUDA config for lassen * Fix cuda config * Set Openmp thread affinity to cores * Fix cuda compiler for gromacs * gromacs rocm config * Fix gromacs openmp spec --------- Co-authored-by: Riyaz Haque <[email protected]> Co-authored-by: Szilárd Páll <[email protected]> Co-authored-by: Riyaz Haque <[email protected]>
rfhaque
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Jun 21, 2024
* Create gromacs/application.py * Add gromacs openmp config (#62) * Update repo/gromacs/application.py Co-authored-by: Szilárd Páll <[email protected]> * Update repo/gromacs/application.py Co-authored-by: Szilárd Páll <[email protected]> * copyright * copyright * copyright * Draft ADAC experiment setup * CUDA experiment for LLNL-Sierra-IBM-power9-V100-Infiniband * CUDA config for LLNL-Pascal-Penguin-broadwell-P100-OmniPat * Fix target name * CUDA config for lassen * Fix cuda config * Set Openmp thread affinity to cores * Fix cuda compiler for gromacs * gromacs rocm config * gromacs rocm config * Remove spack_setup * ROCm packages: externals consistency (#150) * remove version locking from experiment config; achieve this with a mixin package * add needed externals, proper dependency reference for mixin * also align rocmcc version w/hip version * Spack package from Loic Pottier * Remove duplicate config entry * Fix gromacs configs * gromacs config changes * Fix gromacs openmp config * Fix license --------- Co-authored-by: pearce8 <[email protected]> Co-authored-by: Szilárd Páll <[email protected]> Co-authored-by: Riyaz Haque <[email protected]> Co-authored-by: Peter Scheibel <[email protected]>
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