[gmx-users] compile Gromacs using Cray compilers

[Humayun Arafat]

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