[gmx-users] GROMACS showing error

[Szilárd Páll]

Hi,

Please direct GROMACS usage questions to the users' list. Replying there,
make sure you are subscribed and continue the conversation there.

The issue is that you requested static library detection, but the hwloc
library dependencies are not correctly added to the GROMACS link
dependencies. There are a few workarounds:
- avoid  -DGMX_PREFER_STATIC_LIBS=ON
- use dynamic libs for hwloc (e.g. passing -DHWLOC_hwloc_LIBRARY manually)
- if you prefer to stick to statically linked external libraries and the
above don't work our, you can turn off hwloc support (-DGMX_HWLOC=OFF)

Cheers,
--
Szilárd


On Fri, Oct 18, 2019 at 11:09 PM Shradheya R.R. Gupta <
shradheyagupta at gmail.com> wrote:

> Respected sir,
>
> While installing Gromacs 2019.4 with GPU+MPI  I got the error at linking
> of MPI.
>
> *commands:-*
>
> mkdir build
>
> cd build
>
> cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_OPENMP=ON -DGMX_GPU=ON
> -DGMX_BUILD_OWN_FFTW=ON -DGMX_PREFER_STATIC_LIBS=ON
> -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=<path> -DGMX_MPI=ON
> -DGMX_BUILD_UNITTESTS=ON -DCMAKE_C_COMPILER=MPICC
> -DCMAKE_CXX_COMPILER=mpicxx
>
> make (completed successfully)
>
> sudo make install
>
> After 98% completion it showed the error
>
> [image: IMG_20191017_191549.jpg]
>
>
> Sir, please suggest how can I resolve it, eagerly waiting for your reply.
> Thank you
>
> Shradheya R.R. Gupta
> Bioinformatics Infrastructure Facility- DBT - Government of India
>  University of Rajasthan,India
>