[gmx-users] building GROMACS 2018.2
Sevahn Kayaneh Vorperian
sevahn at stanford.edu
Sat Jul 7 20:11:23 CEST 2018
I am new to GROMACS and wanted to build the 2018.2 version so that I can do some MD work.
I am following the instructions under "Quick and Dirty Installation" verbatim: http://manual.gromacs.org/documentation/2018/install-guide/index.html
I got the latest version of CUDA and CMAKE. I didn't bother with MPI support since I'm not running on multiple networks. For FFT, I did the following during the cmake step to acquire it
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
this went fine, as well as the make command
however, during make check, I got an error at 97%
(where terminal said: Linking CXX shared library ../../../../lib/libgpu_utilstest_cuda.dylib); attaching the output I got here.
I ran the commands in the folder I made called build-gromacs not build; that was the only difference from the documentation in the manual, but the correct folders were referenced, so it shouldn’t be a problem.
I'm unsure how to proceed from here, and what adjustments I need to make so that I can finish building GROMACS.
Would really appreciate guidance…
I saw previous problems posted on the site where people got stuck at 2 or 3% during the build with similar terminal output with it crashed, but the resolution for how to get past this was unclear.
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