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Although, it is not Fords fault :wink: , Ford does not work on our NFS file system. Runing it results in
```
Creating HTML documentation...
Traceback (most recent call last):
File "/home/aradi/sync…
aradi updated
6 years ago
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Julian Gaberle has requsted DFTB+ is updated to include the MPI version on Thomas.
http://www.dftbplus.org/download/
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Dear developers,
Please forgive me if this is the right place to ask the following questions.
Following the github instruction, I managed to compile a parallel version of dftb+.
https://github.…
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Hello.
This issue is about writing output files for DFTB+ version 18.1.
I noticed the file "results.tag" has none information about the total energy of the system. Moreover, older versions of DFTB…
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I am getting a segfault (core dumped) when reading with openbabel a GAMESS (single core, SMP paralellised) output of a DFTB3 geometry optimisation (file dftb3-2.out attached). For a single point calcu…
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At the moment angular momenta that are necessary for DFTB+ calculations are hard-coded into CAST for some elements. However the angular momentum that is needed depends on the parameter set used for DF…
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vlim exceeded; I'll try to debug this tomorrow.
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Compiling dftb+ development version, **make** completed successfully. But the following error occur, while execute the following command.
$ make test
make[2]: Entering directory `/opt/apps/dftbplu…
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So, apparently something broke in testamber somewhere in the last months. I'm not sure how much of this is specific to the test or how much is a more general amber interface breakdown. It might be as …
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(IN:02543102)
From:
OpenMP only, needs BLAS and ARPACK-NG.
Looks like it'll need a new build of ARPACK-NG for compatibility: lib change between Intel 2015 vs 2017, giving the following error…