Problems with GROMACS 2020.2 Installation

User discussions
1

GROMACS version:2020.2
GROMACS modification: No
Hello, everyone
I’ve been trying to install GROMACS 2020.2 but in the make command I’ve encountered these errors which I don’t really understand since I don’t have much knowledge in make and compilations. The commands I’ve done after making the build directory were:

cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make

The make process stops at the very end. These are the messages I get:
[ 0%] Built target fftwBuild
[ 0%] Built target scanner
[ 3%] Built target thread_mpi
[ 4%] Built target tng_io_obj
[ 6%] Built target tng_io_zlib
[ 6%] Built target lmfit_objlib
[ 23%] Built target linearalgebra
[ 25%] Built target modularsimulator
[ 25%] Built target vmddlopen
[ 98%] Built target libgromacs
[ 98%] Linking CXX executable …/…/bin/template
…/…/lib/libgromacs.so.5.0.0: undefined reference to srot_' ../../lib/libgromacs.so.5.0.0: undefined reference to strsm_’
collect2: error: ld returned 1 exit status
share/template/CMakeFiles/template.dir/build.make:97: recipe for target ‘bin/template’ failed
make[2]: *** [bin/template] Error 1
CMakeFiles/Makefile2:2313: recipe for target ‘share/template/CMakeFiles/template.dir/all’ failed
make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2
Makefile:162: recipe for target ‘all’ failed
make: *** [all] Error 2

Can anyone help me with some insights of what might be causing this error and what could be done to solve it?

2

Hi, I had similar link problems but solved it by defining some options explicitly.

cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DBUILD_SHARED_LIBS=ON -DGMX_PREFER_STATIC_LIBS=OFF -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_CXX_COMPILER=/usr/local/bin/g++ -DCMAKE_C_COMPILER=/usr/local/bin/gcc
make

Hope it helps.

1 Like
3

Hi, I used the cmake like you suggested, but I still get the same error.
Any clues on the solution?
Thanks for any help you can provide.