[gmx-users] gromacs on GPU

[Shaohao Chen]

Dear users and developers,

I have installed gromacs 4.6.7 with GPU enabled (with CUDA 6.5). I want 
to do some testing calculations to see the performance on GPU. Could 
someone provide some input files that are good for testing GPU performance?

Has anyone successfully installed gromacs 5.0 with GPU enabled? I got 
errors from the self-included boost tool (see below). But these errors 
disappear if I installed CPU-only gromacs 5.0.

=======================
Error message:
-----------------------------------
......
... gromacs-5.0/src/external/boost/boost/config/suffix.hpp(496): error: 
identifier "__int128" is undefined
... gromacs-5.0/src/external/boost/boost/config/suffix.hpp(497): error: 
expected a ";"
......
======================

Thank you!

Best,
Shaohao