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
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