[gmx-users] building GROMACS 2018.2

Mark Abraham mark.j.abraham at gmail.com
Sun Jul 8 20:16:39 CEST 2018


Unfortunately the list cannot accept attachments, so we are unable to give
any specific help until we can see more about the error message. Nothing
about what you've done should be a specific problem, but we only actually
test the CUDA build on Linux.


On Sat, Jul 7, 2018 at 8:11 PM Sevahn Kayaneh Vorperian <sevahn at stanford.edu>

> Dear All,
> 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
> 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.
> Thanks!
> Sevahn
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