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https://github.com/deepmodeling/deepmd-kit/blob/2111ebb82d4401fbfcbff92691c417db4d961f89/source/lmp/pair_nnp.cpp#L44
I think the communicator in this line will not work when lammps is executed with…
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- [x] https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling
- [x] http://www.sklogwiki.org/SklogWiki/index.php/Materials_modelling_and_computer_simulation_codes
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I have sucefully installed dpgen, but I encount this issue when I run my jobs. Ang suggestiosn on it. Thanks!
Traceback (most recent call last):
File "/home1/04587/tfcao/.local/bin/dpgen", line 8,…
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Please make sure that this is a build/installation issue. As per our [GitHub Policy](https://github.com/tensorflow/tensorflow/blob/master/ISSUES.md), we only address code/doc bugs, performance issues,…
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I have installed deepmd-kit by "conda install", and I create a virtual environment, deepmd-kit is installed in it. How can I install deepgen in this conda virtual environment ?
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refer https://github.com/njzjz/deepmd-kit/blob/esoinn/source/lmp/pair_nnp_esoinn.cpp
njzjz updated
4 years ago
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refer https://github.com/njzjz/deepmd-kit/blob/esoinn/source/lmp/pair_nnp_esoinn.cpp#353-392
```c++
// jinzhe start esoinn
PyObject *pmodule = PyImport_ImportModule("force");
PyObject *pfunc…
njzjz updated
4 years ago
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The erros shows as follow:
Traceback (most recent call last):
File "/soft/anaconda3/bin/dp", line 10, in
sys.exit(main())
File "/soft/anaconda3/lib/python3.7/site-packages/deepmd/main.py"…
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**When I run 'dpgen run para.json machine.json', I met the error as following:**
OMP: Info #154: KMP_AFFINITY: Initial OS proc set respected: 0-11
OMP: Info #214: KMP_AFFINITY: decoding x2APIC ids…
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I am using conda installed depend-kit v1.1.2.
While using ipi with dp_ipi,
'dp_ipi water.json & ' gives this message and stop running:
Not found: Op type not registered 'Descrpt' in binary run…