[gmx-users] compile Gromacs using Cray compilers

[Humayun Arafat]

Hi,

I tried different options.

cmake -DGMX_MPI=ON/OFF ..
cmake -DGMX_THREAD_MPI=OFF/ON ..

I tried both of these two flags together. But none of them worked.
The compilation fail in either gmx_omp.c or gmx_thread_affinity.c

Can you please suggest me another way to turn off the thread mpi?

Thanks
Humayun

On Fri, May 17, 2013 at 6:54 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> Cray's compiler is largely/wholly untested. I'd suggest you use the version
> of gcc that you know works.
>
> For use on a big cluster, you probably don't want Thread MPI anyway. Does
> cmake -DGMX_MPI work?
>
> Mark
>
>
> On Sat, May 18, 2013 at 12:01 AM, Humayun Arafat <hasagar at gmail.com>
> wrote:
>
> > Hi,
> >
> >
> > I need some help for the compilation of gromacs using Cray
> compilers(CCE).
> >
> > I can compile gromacs using GNU compilers but not using CCE.
> >
> > I am using gromacs 4.6 and cmake 2.8.4 on Cray XE6
> >
> >
> >
> > After doing cmake, when I try to do make, I am getting this error.
> >
> >
> >
> > CC-20 craycc: ERROR File =
> > /home/users/me/gromacs/include/thread_mpi/atomic.h, Line = 202
> >
> > The identifier "tMPI_Thread_mutex_t" is undefined.
> >
> > static tMPI_Thread_mutex_t tMPI_Atomic_mutex =
> > TMPI_THREAD_MUTEX_INITIALIZER;
> >
> > ^
> >
> >
> >
> > Then I checked that the cmake  configuration had errors for this atomic.h
> > header file.
> >
> > It does not find any atomic operations for cray compilers.
> >
> > Inside this header file, I see that there is nothing for Cray compilers.
> >
> > It has GNU,Intel, xlc….
> >
> > My guess is that probably it is not adding any atomic header file for
> CCE.
> >
> >
> >
> >
> > Please suggest me some ways to fix this.
> >
> > Thank you for your help.
> >
> >
> > Thanks
> >
> > Humayun
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