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Hello,I meet a question about [cp2k@7.1] Failed to execute the self-test case.
### Steps to reproduce the issue
```console
[root@centos8 ~]#spack install -y openmpi@4.0.5 python@3.8.5
[root@ce…
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We periodically run our code with Intel run-time checking enabled, this has thrown up an error when calling out to dftd4:
```
forrtl: severe (408): fort: (8): Attempt to fetch from allocatable varia…
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**Describe the bug**
Compile time with `ifort` has significantly increased due to https://github.com/dftbplus/dftbplus/pull/722. Since the dftd3param was added in this way to remove the overhead fr…
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**Describe the bug**
Build fails for OMP dis- and MPI enabled
**To Reproduce (on dpdevel)**
module load env_dftb+/gcc9-openmpi
git clone git@github.com:dftbplus/dftbplus.git dftbplus
cd dftbplu…
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**Describe the bug**
From the mail-list. The memory usage increases when running MD steps and finally use up all the memory.
**To Reproduce**
1. minimal example of how to trigger the bug (inclu…
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The LBFGS in DFTB+ currently has two calls to error:
https://github.com/dftbplus/dftbplus/blob/94698a5cbe833765c89eed2d4c800ac056e7aad8/prog/dftb%2B/lib_geoopt/lbfgs.F90#L363-L366
https://github…
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We are in the process of eliminating all non-constant module variables in DFTB+ (see PR [678 ](https://github.com/dftbplus/dftbplus/pull/678)) in order to allow concurrent DFTB+ calculators when using…
aradi updated
3 years ago
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**Describe the bug**
Output of lattice derivs and pressure in detailed.out is 0 in version 20.2 but not in 20.1.
**To Reproduce**
Run dftb_in.hsd in attached folder with DFTB+ V20.1 look into d…
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Setting the input from the code release as InputVersion converts into the (internal) parser number in the processed output. Probably clearer to leave as code version and possibly to convert to release…
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[files.zip](https://github.com/dftbplus/dftbplus/files/5300513/files.zip)
Hello DFTB+ developers,
**Describe the bug**
Same input script generates different output in the "DFTB+ running times…