Bug #586

openmm: lib issue

Added by Christoph Junghans about 9 years ago. Updated about 9 years ago.

Erik Lindahl
Target version:
Affected version - extra info:
Affected version:


There are three issue when compiling with openmm:
-libs should be suffixed with -gpu
-user suffix should overwrite default suffixes, even for mdrun
-openmm (-lopenmm) linker flags should be added to the pkg-config files, but I would prefer if openmm would include a pkg-config file that will make life a lot easier.

I had a short discussion with Szilárd via email, I will fix the first two of these.

Associated revisions

Revision bd146417 (diff)
Added by Christoph Junghans about 9 years ago

cmake: install-mdrun should not install pkg-config files (bug #586)


#1 Updated by Szilárd Páll about 9 years ago

Just to emphasize why this is a but and not a feature enhancement: with shared libs on (which is the default with CMake atm), it is impossible to install GROMACS and GROMACS-GPU side-by side as the latter would overwrite the libraries during installation.

In fact this is a bug introduced by a39d22e fix for #549.

Additionally, there is a slight issue that suffixing is by default done with "_". However, initially I didn't consider the "-gpu" in mdrun-gpu a suffix but now that this turns into a suffixing problem the question is whether we should use "-" for gpu libs or stick to the "_". Neither of them are nice solutions, but I think we can't change the mdrun-gpu binary name to mdrun_gpu because it would create even more confusion.

#2 Updated by Christoph Junghans about 9 years ago

I had another thought about the pkg-config files, I think they should not be installed by the 'install-mdrun' rule due to the fact pkg-config is somewhat useless without headers.

And yeah, I would suffix the libs with _gpu even if the binary is suffixed with -gpu that is not a big problem.

#3 Updated by Christoph Junghans about 9 years ago

libs & binaries are not suffix with -gpu and _gpu if openmm enabled (commit b4c6b8c91cf04a261ab97c02afdcdc16c352697a). This is not very nice due to the fact that now all binaries are suffixed with -gpu, but so far there is no support for multiple suffixes.

In commit bd14641749282f3508a4c5fdc0e0ba1bbbaa5fff the install of pkg-config files with install-rule was removed.
I think we should add an extra rule 'install-pkgconfig', because from 'install-mdrun' one never know if there are compatible headers install in the same path.
(At least this is the same behavior as in autotools)

Issue 3 is not an issue: only mdrun gets linked against libOpenMM, so we do not have to change any pkg-config files ;-)

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