[gmx-users] GPU cannot be detected

[Albert]

Hello:

  I've installed Gromacs-4.6.2 in GPU cluster with following configurations:

CC=icc FC=ifort F77=ifort CXX=icpc 
CMAKE_PREFIX_PATH=/export/intel/cmkl/include/fftw:/export/mpi/mvapich2-1.8-rhes6 
cmake .. -DGMX_MPI=ON 
-DCMAKE_INSTALL_PREFIX=/home/albert/install/gromacs -DGMX_GPU=ON 
-DBUILD_SHARED_LIBS=OFF -DCUDA_TOOLKIT_ROOT_DIR=/export/cuda5.0 
-DFFTWF_LIBRARY=/home/albert/install/fftw-3.3.3/lib/libfftw3f.so


However, when I submit job with qsub, Gromacs failed with following 
messages:



No GPUs detected on host c0204

Can not set thread affinities on the current platform. On NUMA systems this
can cause performance degradation. If you think your platform should 
support
setting affinities, contact the GROMACS developers.
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 11116 on node c0205 exited 
on signal 4 (Illegal instruction).
--------------------------------------------------------------------------

I am just wondering how can we solve this problem?

thank you very much

Albert