[gmx-users] double precision and mpi

[Erik Lindahl]

Yuguang Mu wrote:

>Dear all,
>I compile the gromacs 3.1.4 using double precision and mpi .
>But I only can use it on one cpu, when I try it on 2 cpu , it crashes.
>
>Does anybody have some suggestions?
>
1. Is it working with MPI in single precision?

2. What kind of system are you simulation? If you are using PME, make sure
    you have a double precision FFTW installed too.

Cheers,

Erik