[gmx-users] gromacs with altix and mpich

[Ricardo Amorim]

Hi

I have trying to install gromacs-3.3.1 in SGI Altix 3000 machine
(running Suse9).

Mpich-1.2.7p1 was compiled with the follow parameters:

./configure --with-device=ch_shmem

Mpi was tested running NAS benchmark.

Serial Gromacs runs with no problem, but parallel not works.

Gromacs was compiled with:

./configure --enable-mpi --program-suffix="_mpi_f" --prefix=/usr/local/gromacs
make
make check
make install

When I try to run (water example):

1. grompp_mpi_f -np 1
2. mpich -np 1 /usr/local/gromacs/bin/mdrun_mpi_f

works, but

1. grompp_mpi_f -np 8
2. mpich -np 8 /usr/local/gromacs/bin/mdrun_mpi_f

I receive the message:

Child process died unexpectedly from signal 11
/usr/local/mpich/bin/mpirun: line 1:  7656 Aborted
/usr/local/gromacs/bin/mdrun_mpi_f

Please, someone knows how to solve this problem?

Thanks