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### Steps to reproduce the issue
```console
$ spack spec -I dealii~oce
Input spec
--------------------------------
dealii~oce
Concretized
--------------------------------
z6tzahy dealii@9.3…
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**Describe the bug**
QMD (Gaussian basis set ab initio MD) gives incorrect trajectory upon restarting. Atomic positions and momenta are different for a calculation with, e.g., 50 time steps versus …
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Hi, I need this patch to build ELPA as part of the CP2K 2023.1 toolchain in our setup (a rather bare CentOS base, separate compiler and MPI prefix, separate prefix for a lot of other dependencies from…
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Coherence ( in the sense of https://www.netlib.org/scalapack/slug/node134.html ) between processors/groups for iterative algorithms like MD or mixing.
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```sh
sudo port install scalapack +gcc9 +openmpi_devel
```
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### Steps to reproduce
I ran `spack -b find -p clingo-bootstrap` to install clingo
### Error message
`==> Error: No package matches the query: clingo-bootstrap`
@alalazo Could you take …
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We should define toolchains hierarchically, i.e. instead of
``` python
class Goalf(Gcc, OpenMPI, Atlas, Blacs, ScaLAPACK, Fftw):
```
We should use
``` python
class Goalf(GompiI, Atlas, Blacs, ScaLA…
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### Describe the bug
When using ABACUS to do structure relaxation calculation, I find that the amount of the memory used will gradually increase with the calculation steps. I use the `top` command t…
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Would it be possible to hook up `pdgemm`?
It would be nice to compare a Julia SUMMA implementation with the one in scalapack/elemental.
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### Describe the bug
When performing calculations with `nspin=4 lspinorb=1 dft_plus_u=1` using versions 3.7.3 and 3.7.4 of ABACUS, I encountered SIGNAL9 and SIGNAL6 errors. These errors occurred when…
xdzhu updated
1 month ago