Hi Ben,
We will share our ideas before deciding on the final form, but it
will likely be another month or two until then - we want a more or
less consistent core sketch first to avoid ending up in a huge
discussion that leads nowhere - that's what happened when we and
others tried to standardize force fields a couple of years ago :-)
The other issue is that the API initially will be quite limited and
different from all current programs. We will isolate the internal
state of the system completely and load/read coordinates with
routines. The reason for this is that we want the API to support
hardware acceleration such as running simulations on Graphics cards,
FPGAs, and any other accelerator you can think of, and if the user
was to read/write coordinates and forces on the main CPU every single
step it would just kill the performance due to bandwidth issues (e.g.
PCI-E to the GPU).
Anyway - my plan is to have a document describing our thoughts and an
initial (slow) reference implementation done later this spring, and
then we'll setup mailing lists and stuff at www.openmm.org.
Cheers,
Erik
On Feb 7, 2007, at 5:31 PM, Ben FrantzDale wrote:
Erik,
Interesting. I may want to get involved with that. I've worked on
extending the API for LAMMPS and much of my MS thesis will be about
appropriate API functionality for MD code. Is there an OpenMM
mailing list?
—Ben
On 2/7/07, Erik Lindahl <[EMAIL PROTECTED]> wrote:
Hi Ben,
On Feb 6, 2007, at 11:57 PM, Ben FrantzDale wrote:
> I am interested in using GROMACS as a library. I get the impression
> from its use in [EMAIL PROTECTED] that this is possible, but I don't see
> any documentation on the subject. Is there a C/C++ API for GROMACS
> so that I could initialize GROMACS with an MPI communicator then
> send it jobs to process? If so, did I just not find the
documentation?
>
At the moment there isn't really an standardized (read: stable) API.
It changes as functionality is added to the calls, which in turn
aren't really well-documented either.
For [EMAIL PROTECTED] we're simply using a normal Gromacs binary I ported to
windows a couple of years ago, and then add a couple of data
encryption routines. Thus, it's called on a script rather than API
level.
However, there is some good news: We recently started working on a
standard "OpenMM" interface that will not only be well documented,
but we will also make the entire specification public so that it can
be implemented by anybody, much like OpenGL. And just like OpenGL we
can hopefully convince people to use it by supporting hardware
acceleration.
Cheers,
Erik
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