Re: [gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X)

2008-08-08 Thread Steffen Wolf
Hi Alan, thanks for the hint!!! Seems like it really was a problem with lammpi. The download from FINK worked beautifully, and GROMACS/open mpi works perfectly. Cheers Steffen Steffen, if don't intend to use GMX double precision, why not use Gromacs from FINK? It's all there. Use ommpi also, i

Re: [gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X)

2008-07-31 Thread Carsten Kutzner
[EMAIL PROTECTED] wrote: Hi all, I'm having trouble with the compilation of GROMACS on a Mac Pro (OS X). It's a machine with two Quad-Core Intel Xeon, so 8 nodes in all. As compiler I used the programs delivered with the Xcode tools 3.0 and for parallelisation the LAM/MPI package delivered with

Re: [gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X)

2008-07-31 Thread Roland Schulz
Hi, how did you compile Gromacs? You have to speficify --enable-mpi to configure. How did you run it? Give the exact command line. Roland On Thu, Jul 31, 2008 at 4:40 PM, <[EMAIL PROTECTED]> wrote: > Hi all, > I'm having trouble with the compilation of GROMACS on a Mac Pro (OS X). > It's a mac