[gmx-users] About 4.6.1

Szilárd Páll szilard.pall at cbr.su.se
Wed Apr 10 16:55:36 CEST 2013

On Wed, Apr 10, 2013 at 4:48 PM, 陈照云 <chenzhaoyun06 at gmail.com> wrote:

> I have tested gromacs-4.6.1 with k20.
> But when I run the mdrun, I met some problems.
> 1.GPU only support float accelerating?


> 2.Configure options are -DGMX_MPI ,-DGMX_DOUBLE .
> But if I run parallely with mpirun, it would get wrong with PMPI_Broadcast.
> 3. Configure options are -DGMX_MPI ,-DGMX_GPU.But if I run with gpu, the
> program would get wrong with the message'Segmentation Fault'.

Not enough information to help with any of those.


> Thanks for your help!
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