[gmx-users] building GROMACS 2018.2

[Benson Muite]

May wish to use ccmake and check correct links to Cuda are done.

On 07/07/2018 08:11 PM, Sevahn Kayaneh Vorperian wrote:
> 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
> 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.
> 
> Thanks!
> Sevahn
>