[gmx-developers] Regarding Gromacs VERSION 5.2-dev multiprocess segfault

[Puneet Singh]

Dear Sir/Madam,
I am facing issues with gromacs development version,

*CC="mpicc" CXX="mpicxx" CFLAGS="-fPIC" CPPFLAGS="-I$FFTW_INCLUDE_DIR"
LDFLAGS="-L$FFTW_LIBRARY_DIR" CMAKE_INCLUDE_PATH="" CMAKE_LIBRARY_PATH=""
cmake
-DCMAKE_INSTALL_PREFIX:PATH=/home/cc/vfaculty/puneets.vfaculty/Gromacs-dev/gmx
-DGMX_MPI=ON  -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/home/soft/cuda-7.0
-DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
-DCMAKE_PREFIX_PATH=/home/cc/vfaculty/puneets.vfaculty/caffe/CaffeDependencies/
-DGMX_FFT_LIBRARY=fftw3  -DGMX_PREFER_STATIC_LIBS=ON
-DGMX_CPU_ACCELERATION=NONE -DGMX_LAPACK_USER="-L/usr/lib64 -llapack -lblas
-lgfortran" -DGMX_BLAS_USER="-L/usr/lib64 -lblas -lgfortran"
-DFFTW_INCLUDE_DIR="/home/apps/FFTW/3.3.4/gnu/include"
-DFFTW_LIBRARIES="/home/apps/FFTW/3.3.4/gnu/lib/libfftw3.a"
-DCMAKE_PREFIX_PATH="/home/apps/FFTW/3.3.4/gnu/" .. 2>&1|tee
cmake_config.log*




config_log
https://drive.google.com/open?id=0B2ywpNeYZkgyX2xVektsYXdKOEk
make_log
https://drive.google.com/open?id=0B2ywpNeYZkgyM3g2X1M2U1hWY0U

now when i run the executable with:
export OMP_NUM_THREADS=2
mpirun -np 1 gmx_mpi --ntomp 2

it runs fine(gmx_run.log_1), but with
mpirun -np 2 gmx_mpi --ntomp 2,

i get segfault (gmx_run.log)
Any help/hint will be very useful,
Awaiting your reply,

Regards,
Puneet Singh
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