[gmx-users] About 4.6.1

陈照云 chenzhaoyun06 at gmail.com
Wed Apr 10 16:48:31 CEST 2013

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'.

Thanks for your help!

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