Hello All,
I have spent hours trying to fix this error, I have completely re-written my input script but this keeps happening. I understand this might be either because of the smaller cut-off distance or geometry basically exploding. Neither of which is happening, as NVT works fine, but when I try to run NPT, this error keeps popping up. Can anyone please check this and give me some advice?
sim_files.zip (24.6 KB)
Attaching my simulation files along with this post.
Just carefully look at your output. There you’ll find the message:
WARNING: One or more atoms are time integrated more than once (src/modify.cpp:292)
and right before you start the NPT run. That should give you pause and you need to look at your input very carefully. If it wasn’t for a few corner cases, where it may be correct to time integrate atoms from multiple fixes, this warning would be an error and the simulation would stop. This is definitely not one of the corner cases.
Thanks a lot, I found the error. I forgot to unfix the previous nvt simulation.