Re: [gmx-users] About 4.6.1

2013-04-10 Thread Szilárd Páll
On Wed, Apr 10, 2013 at 4:48 PM, 陈照云 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? > Yes. > 2.Configure options are -DGMX_MPI ,-DGMX_DOUBLE . > But if I run parallely with mpirun, it would get wrong with

[gmx-users] About 4.6.1

2013-04-10 Thread 陈照云
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