On Fri, Nov 30, 2012 at 5:01 AM, Carlo Camilloni <carlo.camill...@gmail.com>wrote:
> Dear All, > > I have successfully compiled the beta1 of gromacs 4.6 on my macbook pro > with mountain lion. > I used the latest cuda and the clang/clang++ compilers in order to have > access to the AVX instructions. > mdrun works with great performances!! great job! > > two things: > > 1. the compilation was easy but not straightforward: > cmake ../ -DGMX_GPU=ON > -DCMAKE_INSTALL_PREFIX=/Users/carlo/Codes/gromacs-4.6/build-gpu > -DCMAKE_CXX_COMPILER=/usr/bin/clang++ -DCMAKE_C_COMPILER=/usr/bin/clang > -DCUDA_NVCC_HOST_COMPILER=/usr/bin/gcc -DCUDA_PROPAGATE_HOST_FLAGS=OFF > > and then I had to manually edit > src/gmxlib/CMakeFiles/gmx.dir/link.txt > > and change clang to clang++ > (I noted that in many other places it was correctly set, and without this > change I got an error on some c++ related stuff) > If you have git, does the version you get from: git init gromacs.dev && cd gromacs.dev && git fetch https://gerrit.gromacs.org/gromacs refs/changes/54/1854/1 && git checkout FETCH_HEAD fix this issue? > 2. is there any way to have openmp parallelisation on osx? > As far as I know you have two options: - You can get the none free Intel ICC. - You can use gcc (ideally 4.7). I have tried only the one from MacPorts. But the version from MacPorts uses an assembler which doesn't support AVX. You need to work around that as described here: http://old.nabble.com/Re%3a-gcc,-as,-AVX,-binutils-and-MacOS-X-10.7-p32584737.htmlFor more details see http://redmine.gromacs.org/issues/1021 Roland > > Best, > Carlo > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists