[gmx-users] Gromacs on GPU

[Mohsen Ramezanpour]

Dear Gromacs users,

I would like to use *Gromacs on GPU on supercomputers*. On my desktop, I am
running on GPU by default. I use the same .mdp parameters and usual Gromacs
commands which I use for CPUs. Everything looks fine to the best of my
knowledge.

I was reading a presentation by Dr. Lindahl on using Gromacs on GPU which
makes me worried a bit.

http://on-demand.gputechconf.com/gtc/2013/webinar/gromacs-kepler-gpus-gtc-express-webinar.pdf


I want to use the charmm36 FF in Gromacs version 5-1-4 for my project.
I would prefer to keep the parameters as the recommended parameters for
using Charmm36 in Gromacs package.

1) I was wondering if there is any special change required to be made in
.mdp file?

2) Is that necessary to do all the steps (EM, NVT, ...) with GPU or I can
simply equilibrate my system on my Desktop (say CPU) and then use GPU for
just the production run?

Thanks in advance for your replies,
Mohsen



-- 
*Rewards work better than punishment ...*