GROMACS version: 2020.4
GROMACS modification: No
Getting errors while installing gromacs202.4, I am using GPU based system.
Machine model is Intel(R) Xeon(R) CPU E5-2620 v4 @ 2.10GHz
I have already installed cuda, openmpi from openmpi-4.1.2.tar.gz and fftw-3.3.9 but on installing gromacs-2020.4 by commands
sudo CC=/usr/bin/mpicc F77=/usr/bin/f77 CXX=/usr/bin/mpicxx MPICC=/usr/bin/mpicc CMAKE_PREFIX_PATH=/soft/fftw339/lib cmake … -DFFTWF_INCLUDE_DIR=/soft/fftw339/include -DFFTWF_LIBRARIES=/soft/fftw339/lib/libfftw3.so -DCMAKE_INSTALL_PREFIX=/soft/gmx2020 -DGMX_X11=OFF -DCMAKE_CXX_COMPILER=/usr/bin/mpicxx -DCMAKE_C_COMPILER=/usr/bin/mpicc -DGMX_MPI=ON -DGMX_DOUBLE=OFF -DGMX_DEFAULT_SUFFIX=ON -DGMX_PREFER_STATIC_LIBS=ON -DGMX_SIMD=SSE2 -DGMX_SIMD=AVX2_256 -DGMX_USE_RDTSCP=OFF -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda
sudo make check
it gives:
The following tests FAILED:
2 - TestUtilsMpiUnitTests (Failed)
4 - UtilityMpiUnitTests (Failed)
16 - MdrunUtilityMpiUnitTests (Failed)
49 - MdrunMpiTests (Failed)
51 - MdrunMpiCoordinationTestsTwoRanks (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:58: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:2308: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:2288: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:249: check] Error 2
sudo make install
gives:
/usr/bin/ld: /usr/lib/x86_64-linux-gnu/libhwloc.a(topology-linux.o): undefined reference to symbol ‘udev_device_unref@@LIBUDEV_183’
/usr/bin/ld: /lib/x86_64-linux-gnu/libudev.so.1: error adding symbols: DSO missing from command line
collect2: error: ld returned 1 exit status
make[2]: *** [src/programs/CMakeFiles/gmx.dir/build.make:112: bin/gmx_mpi] Error 1
make[1]: *** [CMakeFiles/Makefile2:5804: src/programs/CMakeFiles/gmx.dir/all] Error 2
make[1]: *** Waiting for unfinished jobs…
[100%] Linking CXX static library …/…/…/…/lib/libgpu_utilstest_cuda.a
[100%] Built target gpu_utilstest_cuda
make: *** [Makefile:163: all] Error 2
Please help.