What would be a suitable gromacs version for VOTCA 1.5.1 ? 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] > <javascript:>> wrote: > >> >> >> On Tue, Jan 28, 2020, 02:29 CHRISTINA-ANNA GATSIOU < >> [email protected] <javascript:>> 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] <javascript:>. >>> 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.
