[gmx-users] building GROMACS 2018.2

Sevahn Kayaneh Vorperian sevahn at stanford.edu
Sat Jul 7 20:11:23 CEST 2018

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.


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