[gmx-developers] some notes on compiling the current gmx cvs sources on cray xt3

[Berk Hess]

Axel Kohlmeyer wrote:

> On 5/17/06, Axel Kohlmeyer <akohlmey at cmm.upenn.edu> wrote:
>
>> On Wed, 17 May 2006, David van der Spoel wrote:
>
>
> hi everybody,
>
> please find attached an updated patch for compiling the current
> gromacs cvs on the cray xt3. it adds some kind of a hack to the
> configure.ac file, that will trigger cross-compilation when trying
> to compile on the xt3. the compilation still needs some additional
> fine tuning, since you have to compile all tools serially and link
> them differently so they run on the fronend node.
>
>> DS> Axel Kohlmeyer wrote:
>>
>> DS> I have fixed the // problems. I don't understand the remark about
>> DS> compiling serially.
>>
>> thanks. to compile serially i need to add the following change
>> (extracted from the patch i sent):
>
>
> note, that this is still not fixed (and included in the attached patch).
> the current cvs code does not compile without enabling MPI.
>
>> Index: src/mdlib/pme.c
>> ===================================================================
>> RCS file: /home/gmx/cvs/gmx/src/mdlib/pme.c,v
>> retrieving revision 1.75
>> diff -u -r1.75 pme.c
>> --- src/mdlib/pme.c     16 May 2006 15:18:08 -0000      1.75
>> +++ src/mdlib/pme.c     16 May 2006 23:50:00 -0000
>> @@ -1294,7 +1294,9 @@
>>      pme->nodeid = cr->nodeid;
>>      pme->nnodes = cr->nnodes;
>>    }
>> +#ifdef GMX_MPI
>>    pme->mpi_comm = cr->mpi_comm_mygroup;
>> +#endif
>>
>
I'll fix this.
I am currently implementing Cartesian communicators
and it might take a while before I commit.

Berk.