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biklooost / PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
GNU General Public License v3.0
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LAMMPS fail with the potential from PROPhet #1

Closed Nanco-L closed 7 years ago

Nanco-L commented 7 years ago

Hi, I want to run MD simulation with PROPhet potential. And I generated the potential_C file using tutorial dataset. But LAMMPS MD failed with the segmentation fault error in the atom initializing process. I don't know what is the reason.

I attach the lammps log file and generated potential file.

lammps_PROPhet_Test.zip

Nanco-L commented 7 years ago

Problem solved. Sorry for inconvenience. Its just lammps input file mistake

ipudu commented 7 years ago

Hi, I got the same error from lammps. Can you please share the details that how did you solve this problem? thanks! @Nanco-L

Nanco-L commented 7 years ago

Which error occurs in your case? I cannot help you without this information. Plus, I do not use PROPhet for my research. We have our own code for NN training/MD simulation. So, for better response, you need to ask this question to the developer of PROPhet code. @ipudu

ipudu commented 7 years ago

I got the similar segmentation fault like your case:

Initializing atom type 1 with file potential_C Caught error: Segmentation fault (signal 11) Segmentation fault

Do you have any ideas? I am just wondering how did you solve the problem for your case. If you don't mind, can you send me the lammps input for your case after correction? I used the example data to get nn potential and then I builded the lammps data file for this system. If you got time, please check attachment for details. I really appreciate it. nn.zip

Thank you for your suggestion. Is your code publicly available? would you mind drop a link of the code repo or the article? Thank you! @Nanco-L