[gmx-users] compile Gromacs using Cray compilers

[Mark Abraham]

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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