[gmx-users] mdrun failed

[Mark Abraham]

Try mdrun -version and have a look at the flags and stuff. Do a make
VERBOSE=1 and check the compile line doesn't refer to some other MPI.
Inspect the CMakeCache.txt in the cmake build directory.

Mark


On Thu, May 15, 2014 at 5:39 PM, Albert <mailmd2011 at gmail.com> wrote:

> Hello Mark:
>
> thanks a lot for reply.
>
> The MPI works fine in my machine when I run another problem.
>
> How can I check whether gromacs cmake picked up the MPI that I expected?
> I've already specified with options:
>
> CMAKE_PREFIX_PATH=/soft/intel/mkl/include/fftw:/soft/openmpi-1.7.5
>
> thx a lot
>
> Albert
>
>
>
>
>
> On 05/15/2014 05:35 PM, Mark Abraham wrote:
>
>> First, check your install of MPI works on a simple test program. Then,
>> check that GROMACS cmake picked up the MPI you expected, and that that's
>> really the one you're using at run time.
>>
>> Mark
>>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>