[CP2K-user] [CP2K:18643] error of NNP simulation
Kordia Bulrat
ryukisai at gmail.com
Mon Apr 10 04:36:37 UTC 2023
Dear CP2K users,
I tried to run a molecular dynamics simulation using neural network
potential (NNP).
I have installed the most recent development version of CP2K and prepared
necessary files using n2p2 programs.
(https://compphysvienna.github.io/n2p2/index.html)
But the run terminted with an error message "NNP| Symmetry function type
not supported"
It seems that symmetry functions format in the input.nn file is not correct.
I serached the cp2k manual, but I could not find relevant format
information in cp2k manual.
I attached input, output, and input.nn files.
If anyone has a similar experience, your suggestion will be of great help.
Thanks in advance,
Kordia
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1642fee0-b5ad-4100-b2fd-86ca07b3a93cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230409/c46172ad/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out
Type: application/octet-stream
Size: 158286 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230409/c46172ad/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mode1.inp
Type: chemical/x-gamess-input
Size: 2127 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230409/c46172ad/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.nn
Type: application/octet-stream
Size: 248077 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230409/c46172ad/attachment-0003.obj>
More information about the CP2K-user
mailing list