I need to dump various thermodynamic quantities (pressure, ke, pe) in the header of my trajectory file in order to do some post trajectory analysis. I’ve created a new dump format (see attached) that seems to work in serial, but not in parallel. In parallel, the code simply hangs, with no cpu activity or output. I thought it had to do with how the various quantites are computed in parallel (I’m using output->thermo->temperature->compute_scalar() etc.), but can’t seem to get around this. Does anyone have an idea of what I’m doing wrong?
dump_vac.cpp (3.11 KB)
dump_vac.h (912 Bytes)