fix mbx print/dipoles in lammps

[Zailing Song]

Dear MBX users and developers,

I want to output a dipole for my system. But if I add the parameter print/dipoles , the format is as follows:

fix 2 all mbx 1 h2o 1 2 3 2 1 1 json mbx.json print/settings print/dipoles

I get an error like this:

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 7 PID 149711 RUNNING AT argon18
=   KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================

This error will not occur when this parameter is not added or only parameter print/settings is added.

If I use the following format:

fix 2 all mbx 1 277 h2o print/settings json "mbx.json" print/dipoles

It will remind me that the position of "h2o" should be an integer.

 Not sure what the correct way to use parameter print/dipoles is, I would be grateful if you could provide ideas or help.

  Best Regards,

  Song

 

[Henry Agnew]

Dear Song,

         Were you able to fix this issue since you posted, or are you still encountering this error with the dipoles? Based on your previous message it looks like you are likely using the fix correctly (assuming your initial.data file has atom types O=2, H=1), so if you are encountering this it may be an issue in a different part of your input files.