<div dir="ltr"><div><div>Dear Sir/Madam,<br></div>I am facing issues with gromacs development version,<br><br><font size="1"><b>CC=&quot;mpicc&quot; CXX=&quot;mpicxx&quot; CFLAGS=&quot;-fPIC&quot; CPPFLAGS=&quot;-I$FFTW_INCLUDE_DIR&quot; LDFLAGS=&quot;-L$FFTW_LIBRARY_DIR&quot; CMAKE_INCLUDE_PATH=&quot;&quot; CMAKE_LIBRARY_PATH=&quot;&quot; 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=&quot;-L/usr/lib64 -llapack -lblas -lgfortran&quot; -DGMX_BLAS_USER=&quot;-L/usr/lib64 -lblas -lgfortran&quot; -DFFTW_INCLUDE_DIR=&quot;/home/apps/FFTW/3.3.4/gnu/include&quot; -DFFTW_LIBRARIES=&quot;/home/apps/FFTW/3.3.4/gnu/lib/libfftw3.a&quot; -DCMAKE_PREFIX_PATH=&quot;/home/apps/FFTW/3.3.4/gnu/&quot; .. 2&gt;&amp;1|tee cmake_config.log</b></font><br><br></div><br><br><br>config_log<br><a href="https://drive.google.com/open?id=0B2ywpNeYZkgyX2xVektsYXdKOEk">https://drive.google.com/open?id=0B2ywpNeYZkgyX2xVektsYXdKOEk</a><br><div>make_log<br><a href="https://drive.google.com/open?id=0B2ywpNeYZkgyM3g2X1M2U1hWY0U">https://drive.google.com/open?id=0B2ywpNeYZkgyM3g2X1M2U1hWY0U</a><br><br></div><div>now when i run the executable with:<br></div><div>export OMP_NUM_THREADS=2<br></div><div>mpirun -np 1 gmx_mpi --ntomp 2<br><br></div><div>it runs fine(gmx_run.log_1), but with <br>mpirun -np 2 gmx_mpi --ntomp 2, <br><br>i get segfault (gmx_run.log)<br></div><div>Any help/hint will be very useful,<br></div><div>Awaiting your reply,<br><br></div><div>Regards,<br></div><div>Puneet Singh<br></div><div><br></div></div>