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Martin Kurečka
Plumed AlphaFold
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4ba3db72
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4ba3db72
authored
8 years ago
by
Carlo Camilloni
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Performances: detailed timers
[makedoc]
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user-doc/Performances.txt
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@@ -30,7 +30,7 @@ help in taking the most by using PLUMED for your simulations.
- \subpage Neighbour
- \subpage Openmp
- \subpage Secondary
- \subpage Time
\page GMXGPU GROMACS and PLUMED with GPU
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@@ -210,6 +210,15 @@ The metric used to calculate the distance from ideal secondary structure element
the performances, try to use TYPE=OPTIMAL or TYPE=OPTIMAL-FAST instead of TYPE=DRMSD.
At last, try to reduce the number of residues in the calculation.
\page Time Time your Input
Once you have prepared your plumed input file you can run a test simulation, or use driver,
to see which collective variable, function, bias or analisys is consuming more time and can
thus be the target for a different definition (use less atoms, change relevant parameters,
or just use somenthing else)
To have an accurate timing of your input you can use the \ref DEBUG DETAILED_TIMERS.
*/
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