Comments (3)
Regarding the vector and tensor with generic type, I tried to do the same a few years ago and I remember that with intel compiler the performances were measurably affected (to my surprise). Maybe you can double check this. In case it's true, maybe we can duplicate the code. Otherwise I am also happy with a more general version, it would be useful in other parts of the code as well
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(I have to try to make everything run compiled with plain nvhpc
But since nvhpc does not like the kw auto for deducing return types (as used in tools/MergeVectorTools.h:54), it needs some massages to the plumed source and I did not want to touch src for this project)
If it's limited to this maybe we can adjust the code. It would be ideal if we could also install nvc++ on one job in GitHub actions to test for this
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Regarding the vector and tensor with generic type, I tried to do the same a few years ago and I remember that with intel compiler the performances were measurably affected (to my surprise). Maybe you can double check this. In case it's true, maybe we can duplicate the code. Otherwise I am also happy with a more general version, it would be useful in other parts of the code as well
Ok, so I set up the PR as a wip, then I will produce some benchmarks
If it's limited to this maybe we can adjust the code. It would be ideal if we could also install nvc++ on one job in GitHub actions to test for this
I'm trying to do it in #1076
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Related Issues (20)
- Confusion is energy units of free energy in well-tempered metadynamics. HOT 1
- Format of the manual HOT 4
- Writing the coordination with ArrayFire
- epsilon variable in OPES_METAD HOT 5
- Issue with coverage build HOT 1
- Unable to compile and Install HOT 9
- Temporarily commented out codecov
- GHOST and PBCs
- Implement shape detection in internal
- Implement shape detection in internal WithCmd tool
- Compacting the data structure within PLMD::Tree HOT 1
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- Erroneous link in manual
- Trouble compiling Plumed Patched Gromacs 2023
- bug: ENERGY cv not working with gromacs HOT 1
- Error when patching plumed (v2.9.1) to Gromacs 23.5 HOT 6
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