On Wed, Jan 29, 2020, 04:22 CHRISTINA-ANNA GATSIOU < [email protected]> wrote:
> What would be a suitable gromacs version for VOTCA 1.5.1 ? > For example Gromacs-2019.5. Best regards, > Christianna > > On Wednesday, January 29, 2020 at 12:42:39 AM UTC+2, Christoph Junghans > wrote: >> >> >> >> On Tue, Jan 28, 2020 at 06:11 Christoph Junghans <[email protected]> >> wrote: >> >>> >>> >>> On Tue, Jan 28, 2020, 02:29 CHRISTINA-ANNA GATSIOU < >>> [email protected]> wrote: >>> >>>> Hi, >>>> >>>> I am trying to build VOTCA 1.5 with gromacs-2020 but I get the >>>> following error. >>>> >>>> -- Intel(R) MKL could not be found. >>>> -- Found VOTCA_TOOLS: votca_tools >>>> -- Checking for module 'libgromacs_d' >>>> -- Package 'libgromacs_d', required by 'virtual:world', not found >>>> -- Checking for module 'libgromacs' >>>> -- Package 'libgromacs', required by 'virtual:world', not found >>>> -- Looking for c++ gmx_version in /opt/gromacs-2020/lib64/libgromacs.so >>>> -- Looking for c++ gmx_version in /opt/gromacs-2020/lib64/libgromacs.so >>>> - found >>>> -- Looking for c++ gmx_is_single_precision in >>>> /opt/gromacs-2020/lib64/libgromacs.so >>>> -- Looking for c++ gmx_is_single_precision in >>>> /opt/gromacs-2020/lib64/libgromacs.so - found >>>> -- Looking for c++ gmx_is_double_precision in >>>> /opt/gromacs-2020/lib64/libgromacs.so >>>> -- Looking for c++ gmx_is_double_precision in >>>> /opt/gromacs-2020/lib64/libgromacs.so - not found >>>> CMake Error at csg/CMakeModules/FindGROMACS.cmake:39 (message): >>>> No GMX_VERSION line found in include file >>>> /opt/gromacs-2020/include/gromacs/version.h >>>> Call Stack (most recent call first): >>>> csg/CMakeModules/FindGROMACS.cmake:68 (_GROMACS_GET_VERSION) >>>> csg/CMakeLists.txt:85 (find_package) >>>> >>>> I have set MKL off (hoping that it doesn't affect the csg >>>> functionality). Is building with GROMACS also necessary ? What are the >>>> implications if I set it off? >>>> >>> VOTCA-1.5 doesn't support gromacs-2020, you will need to use VOTCA-1.6 >>> for that. However, gromacs-2020 has dropped support for tabulated >>> interactions, so it won't be very useful for you I guess. >>> >> https://redmine.gromacs.org/issues/1347 is the upstream issue, please >> comment on it. >> >> Christoph >> >> >>> Christoph >>> >>>> >>>> Best regards, >>>> Christianna >>>> >>>> -- >>>> You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> To unsubscribe from this group and stop receiving emails from it, send >>>> an email to [email protected]. >>>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/05ebce24-1c64-4092-a2e8-a0a461a0efc5%40googlegroups.com >>>> <https://groups.google.com/d/msgid/votca/05ebce24-1c64-4092-a2e8-a0a461a0efc5%40googlegroups.com?utm_medium=email&utm_source=footer> >>>> . >>>> >>> -- >> Christoph Junghans >> Web: http://www.compphys.de >> > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/0c65a088-9e88-44b2-8234-1a30338f46ff%40googlegroups.com > <https://groups.google.com/d/msgid/votca/0c65a088-9e88-44b2-8234-1a30338f46ff%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e75WEq%2BVVhzJu55SppzekFLr9fL-Ni%3DVH98qqG-0pTvnA%40mail.gmail.com.
