[gmx-users] GPU job failed

[Albert]

thank you for reply.

I compiled it with command:


env CC=mpicc CXX=mpicxx F77=mpif90 FC=mpif90 LDF90=mpif90 
CMAKE_PREFIX_PATH=/home/albert/install/intel-2013/mkl/include/fftw:/home/albert/install/intel-mpi/bin64 
cmake .. -DBUILD_SHARED_LIB=OFF -DBUILD_TESTING=OFF 
-DCMAKE_INSTALL_PREFIX=/home/albert/install/gromacs-5.0.1_plumed_2.2-intel 
-DGMX_MPI=ON -DGMX_GPU=ON -DGMX_PREFER_STATIC_LIBS=ON 
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-6.0



On 09/09/2014 09:16 AM, Carsten Kutzner wrote:
> Hi,
>
> from the double output it looks like two identical mdruns,
> each with 1 PP process and 10 OpenMP threads, are started.
> Maybe there is something wrong with your MPI setup (did
> you by mistake compile with thread-MPI instead of MPI?)
>
> Carsten