Thx animal 🙂
Biodoc
Why do you think threaded will be worse?
Not worse, but a bit more like other DC projects, depending on how they roll it out I guess. I need to find out more about it. Anyway, MPI has been used in the scientific community for a long time for cluster computing. DC is also a flavor of cluster computing (
cluster link). MPI is open source software for distributing and handling jobs submitted to a cluster (bunch of computers or "nodes" working together as one). This was all developed on unix many many years back and works well on unix and unix-like OS's (linux, macOS) but not so well on windows. As most of you know, SMP on windows is a pain to set up and the ppd is about half vs running smp on linux.
So this is probably (definitely?) good news for windows users running FAH. Here's some info from the FAH SMP
FAQ:
Why use MPI? Why not threads?
None of our engines are written to be thread-safe or multi-threaded. The only parallelizable codes (Gromacs and AMBER) both use MPI. Making Gromacs use only threads for parallelization isn't possible right now (we talk with the Gromacs developers frequently on this issue), so MPI is the only solution.
How well does MPI work?
The short answer is pretty well on Linux and OSX and not so well on Windows. MPI was originally developed on UNIX, so this is not a surprise (and it's a great feat in many ways for it to even run on Windows). The Windows specific quirks we're seeing are due to MPI-Windows interaction, and we're trying to hunt them down, as well as try out other MPI possibilities.
