Re: [gmx-users] Re: gmx 4.6 mpi installation through openmpi?

2013-06-04 Thread Mark Abraham
Compile and install your own FFTW per the install guide? At least that eliminates a variable. Mark On Tue, Jun 4, 2013 at 2:53 PM, escajarro wrote: > I received this answer: > > Mark Abraham Mon, 03 Jun 2013 08:02:56 -0700 > > That looks like there's a PGI compiler getting used at some point (

[gmx-users] Re: gmx 4.6 mpi installation through openmpi?

2013-06-04 Thread escajarro
I received this answer: Mark Abraham Mon, 03 Jun 2013 08:02:56 -0700 That looks like there's a PGI compiler getting used at some point (perhaps the internal FFTW build is picking up the CC environment var? I forget how that gets its compiler!). If you do find * -name config.log then perhaps you c

Re: [gmx-users] Re: gmx 4.6 mpi installation through openmpi?

2013-06-03 Thread Mark Abraham
That looks like there's a PGI compiler getting used at some point (perhaps the internal FFTW build is picking up the CC environment var? I forget how that gets its compiler!). If you do find * -name config.log then perhaps you can see in that file what the FFTW build thinks about its compiler. Mar

[gmx-users] Re: gmx 4.6 mpi installation through openmpi?

2013-06-03 Thread escajarro
Hello all, I have a very similar problem, but compiling both Gromacs 4.6 and 4.6.1 with cmake and MPI support (no problems with non-MPI installation). I have cmake version 2.8.7, openmpi version 1.4.1, and I am using gcc version 4.6.3 in a linux Ubuntu 4.6.3. I use the cmake options: cmake -DGMX_