[gmx-users] MPI GPU job failed

[Albert]

well, here is the command line I used for compiling:


env CC=mpicc CXX=mpicxx F77=mpif90 FC=mpif90 LDF90=mpif90 
CMAKE_PREFIX_PATH=/soft/gromacs/fftw-3.3.4:/soft/intel/impi/5.1.3.223 
cmake .. -DBUILD_SHARED_LIB=OFF -DBUILD_TESTING=OFF 
-DCMAKE_INSTALL_PREFIX=/soft/gromacs/5.1.3_intel -DGMX_MPI=ON 
-DGMX_GPU=ON -DGMX_PREFER_STATIC_LIBS=ON 
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda

here is my cshrc:

source /soft/intel/bin/compilervars.csh intel64
source /soft/intel/impi/5.1.3.223/bin64/mpivars.csh
set path=(/soft/intel/impi/5.1.3.223/intel64/bin $path)
setenv CUDA_HOME /usr/local/cuda
setenv MKL_HOME /soft/intel/mkl/
setenv LD_LIBRARY_PATH 
/soft/intel/compilers_and_libraries_2016.3.223/linux/mpi/lib64:/usr/local/cuda/lib64:/soft/intel/lib/intel64:/soft/intel/lib/ia32:/soft/intel/mkl/lib/intel64:/soft/intel/mkl/lib/ia32:{$LD_LIBRARY_PATH}


It should build with MPI support with above settings. Does it?




On 08/11/2016 04:18 PM, Szilárd Páll wrote:
> PPS: given the double output (e.g. "Reading file 61.tpr, ...") it's
> even more likely that you're using a non-PI build.
>
> BTW, looks like you had the same issue about two years ago:
> https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-September/092046.html