On Sat, Nov 2, 2019, 20:37 Maryam Sadeghi <[email protected]> wrote:
> Thank you very much Christoph, can you also kindly let me know if i would > want to have VOTCA build its own gromacs, does that mean that I have to > remove the current version of gromacs I'm using from my machine? > No, you don't have to remove them, VOTCA will just not use them during the build. You might want to keep an mpi version of gromacs around to do the simulation in parallel. Christoph Best > Maryam > > On Saturday, November 2, 2019 at 5:34:11 PM UTC-7, Christoph Junghans > wrote: >> >> On Sat, Nov 2, 2019 at 5:56 PM Maryam Sadeghi >> <[email protected]> wrote: >> > >> > I am actually planning to use votca with gromacs, can you please advise >> how can i change gromacs library to a non-mpi shared version? >> The easiest way is to have VOTCA build its own gromacs with >> -DBUILD_OWN_GROMACS=ON. Another option is to build gromacs with >> -DGMX_MPI=OFF and -DBUILD_SHARED_LIBS=ON (and >> -DGMX_INSTALL_LEGACY_API=ON for gmx-2020 and newer) >> >> Christoph >> > >> > Best >> > Maryam >> > >> > On Friday, November 1, 2019 at 9:35:27 PM UTC-7, Maryam Sadeghi wrote: >> >> >> >> Thank you very much, fixed that. Now I'm getting the following error >> about gromacs library, I have the latest version of gromacs on my machine >> though: >> >> CMake Error at csg/CMakeModules/FindGROMACS.cmake:52 (message): >> >> Could not find a suitable gromacs library. gmx_version is not >> defined in >> >> the gromacs library, that is very very strange, take a look at the >> error >> >> message in /home/maryam/APPS/votca/build/CMakeFiles/CMakeError.log >> to find >> >> out what was going wrong. This most likely means that your gromacs >> version >> >> is too old, we need at least gromacs 2016! >> >> Call Stack (most recent call first): >> >> CMakeLists.txt:69 (_find_package) >> >> csg/CMakeLists.txt:73 (find_package) >> >> >> >> Regards, >> >> Maryam >> >> >> >> On Fri, Nov 1, 2019 at 8:12 PM Maryam Sadeghi <[email protected]> >> wrote: >> >>> >> >>> Hi >> >>> I am new to votco and am following the instructions on github to >> install votco-csg. I get the following error while installing VOTCA's next >> generation build system: >> >>> >> >>> CMake Error at CMakeLists.txt:69 (_find_package): >> >>> Could not find a package configuration file provided by "Eigen3" >> (requested >> >>> version 3.3.0) with any of the following names: >> >>> >> >>> Eigen3Config.cmake >> >>> eigen3-config.cmake >> >>> >> >>> Add the installation prefix of "Eigen3" to CMAKE_PREFIX_PATH or set >> >>> "Eigen3_DIR" to a directory containing one of the above files. If >> "Eigen3" >> >>> provides a separate development package or SDK, be sure it has been >> >>> installed. >> >>> Call Stack (most recent call first): >> >>> tools/CMakeLists.txt:74 (find_package) >> >>> >> >>> >> >>> -- Configuring incomplete, errors occurred! >> >>> >> >>> Could anyone help me to fix this issue? >> >>> Thank you >> >>> Maryam >> >>> >> >>> -- >> >>> 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/1a4c92b3-e6e1-4248-a615-ec8385ab2bbc%40googlegroups.com. >> >> > >> > -- >> > 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/24b70a23-f7b1-4c3e-b806-7f9c8d6db515%40googlegroups.com. >> >> >> >> >> -- >> 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/9ff2177b-6eba-4ea6-90dc-ced3a6eefebc%40googlegroups.com > <https://groups.google.com/d/msgid/votca/9ff2177b-6eba-4ea6-90dc-ced3a6eefebc%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/CAHG27e60jYOnDGp4UN_nGV__6rwPnxDGGVGBfOhkf%3D_d0XX1zg%40mail.gmail.com.
