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Use routines such as `MPI_Gatherv`, `MPI_Scatterv`.
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We implement kpoint MPI right now. We can also distribute wrt bands, and G/r vectors.
Band is mostly trivial except for the Rayleigh-Ritz/orthogonalization, which needs to be handled specially. The…
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When the code is available to treat the padded Hamiltonian matrix, we should set the good value for block_size_r (and block_size_c).
First,
1. Manually Given or Default Setting:
- Deafult setting…
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I am building the ScaLAPACK library using the provided CMake script. After installation, the installed library DSO maintains the `RUNPATH` present in the output of the build process. However, the defa…
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Hi @dlfivefifty,
Just opening an issue to have a place to discuss this. Would this package make it easy to deal with different storage backends as well? In CuArrays we have to dispatch to CUBLAS, t…
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Many routines in the [fm package](https://github.com/cp2k/cp2k/tree/master/src/fm) declare their arguments as `INTENT(IN)` although they actually modify the passed matrices, e.g. [cp_fm_scale_and_add]…
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**Describe the bug**
A clear and concise description of what the bug is.
**To Reproduce**
Steps to reproduce the behavior:
1. git commit hash being built
2. cmake command
3. full program/test …
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I'm the Debian maintainer of OpenMPI / UCX, with UCX being new to Debian/Ubuntu.
On our first builds we're seeing failures:
```
[x86-grnet-01:17654] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x3bd30)…
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逐次版LAPACKでは、上半分 or 下半分を選べる。並列版では?
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Workaround: Install using `--without-mumps` flag.
Maybe we should have a mumps formula in this tap specifically tailored for Elmer?