GROMACS version: 2021.3
GROMACS modification: No
Hi,
I recently tried to install gromacs-2021.3 in ubuntu 18.04 with Nvidia RTX5000 and Cuda11.2. I tried the cmake command as follows:
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/home/xxx/cuda11.2 -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/home/xxx/gromacs_2021_3
Then I ran “make” command and during “make test” the following error prompted.
[ 92%] Built target selection-test
[ 92%] Building CXX object src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o
[ 92%] Building CXX object src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o
[ 92%] Building CXX object src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o
[ 92%] Building CXX object src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o
[ 92%] Building CXX object src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir///__/testutils/unittest_main.cpp.o
[ 92%] Linking CXX executable …/…/…/…/bin/mdrun-output-test
/usr/bin/ld: …/…/…/…/lib/libmdrun_test_infrastructure.a(moduletest.cpp.o): undefined reference to symbol ‘MPI_Barrier’
/usr/lib/x86_64-linux-gnu/libmpich.so: error adding symbols: DSO missing from command line
collect2: error: ld returned 1 exit status
src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make:174: recipe for target ‘bin/mdrun-output-test’ failed
make[3]: *** [bin/mdrun-output-test] Error 1
CMakeFiles/Makefile2:6175: recipe for target ‘src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/all’ failed
make[2]: *** [src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/all] Error 2
CMakeFiles/Makefile2:3197: recipe for target ‘CMakeFiles/check.dir/rule’ failed
make[1]: *** [CMakeFiles/check.dir/rule] Error 2
Makefile:641: recipe for target ‘check’ failed
make: *** [check] Error 2
Please provide me suggestions on how to solve this error.
Thanks