Re: [gmx-users] replica exchange and gpu

2013-07-17 Thread Mark Abraham
On Wed, Jul 17, 2013 at 4:09 PM, Jacopo Sgrignani wrote: > Dear all > I would like running a replica exchange simulation using gromacs and gpu. > However when I Try to run the calculation I get this message > > mdrun -multi is not supported with the thread library. REMD requires an MPI-enabled bi

[gmx-users] replica exchange and gpu

2013-07-17 Thread Jacopo Sgrignani
Dear all I would like running a replica exchange simulation using gromacs and gpu. However when I Try to run the calculation I get this message mdrun -multi is not supported with the thread library. how do I compile gromacs ? Could anyone confirm me the possibility to run 8 replicas on one GPUs