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Running the 256 H2O benchmark input on 2 Cray XC40 nodes (72 CPU cores or MPI processes) using various CP2K versions for an orthorhombic and non-orthorhombic cell gave the following timings listed as
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Matlab users who employ "properly" vectorized code may notice a dramatic slowdown in going to Julia because most Matlab vector operations are multithreaded while Julia operations are not. There is an…
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As of now, it seems that using std::threads will not imply in any performance or compatibility issues. So I've decided to open this issue so we can discuss this task.
Checking the code, I've stumbl…
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Hello,
I am having a simple but strange issue. When I run the cluster_kmeans function with n_jobs=-1, it finishes quickly and produces an output, but this output cannot be read by dtrajs:
```
clk…
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### Related discussion on the mailing list
https://lists.nongnu.org/archive/html/fluid-dev/2020-10/msg00054.html
### Is your feature request related to a problem?
Loading of SF3 files makes p…
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**Submitting author:** @tobiasschoch (Tobias Schoch)
**Repository:** https://github.com/tobiasschoch/wbacon
**Version:** v0.5
**Editor:** @fboehm
**Reviewer:** @msalibian, @aalfons
**Archive:** 10.528…
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Both @cdholmes and I have observed what may be a parallelization error in the KPP code, probably in the gckpp_HetRates.F90 module.
When I was doing difference tests to validate PR https://github.co…
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I am trying to follow the README.md steps to build with CUDA support in my Windows environment (using the build.ps1 script,) and I get a ton of "unresolved external symbol" errors and then finally an …
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The current implementation of the integrals and parsing and SCF is being done on all threads. Would be better to do this on a single thread and fire it over MPI to the other threads before post HF stu…
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Maybe, it would be interesting to parallelize some methods (specially those ones holding masive data) to improve performance. Maybe the performance is quite good and this is only complicating things w…