search

GOMC-WSU / GOMC

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
https://gomc-wsu.org
MIT License
76 stars 36 forks source link

XST and DCD in GEMC Requires a file for both boxes #316

Open GregorySchwing opened 3 years ago

GregorySchwing commented 3 years ago

Brad's script offers the option of only running NAMD on box 0 in GEMC, but GOMC requires a xst and dcd file for both boxes. This requirement should be relaxed.

bc118 commented 3 years ago

Are you saying remove this option so both boxes always run In GOMC? If yes why?

GregorySchwing commented 3 years ago

This issue is more to remind me to check that we support only having it available for 1 box in 2 box sims, for example in the first GOMC run of a GEMC hybrid run, if you only run Box 0 in NAMD. I was getting segfaults, but I was also figuring out how to run the script in GEMC at the same time. I was getting nan values due to poor system setup at the same time I was doing this.

Don't change the script. It's great.

bc118 commented 3 years ago

Ok. It just wasn’t clear to me what was meant. Got it now.