Hi, Please use a released version of GROMACS and don't smash your OS by running make with sudo. Then we can consider problems that may arise :-)
Mark On Thu, 9 Jun 2016 11:30 Andrian Saputra <andrian.c...@gmail.com> wrote: > Hi..May be its not a gromacs master.. > But i think there is no problem with source > Pada tanggal 9 Jun 2016 15.48, "Kutzner, Carsten" <ckut...@gwdg.de> > menulis: > > > > > > On 09 Jun 2016, at 09:33, Andrian Saputra <andrian.c...@gmail.com> > > wrote: > > > > > > Hi,, > > > > > > Ya i hve tried to install version 5.0 and all compilation is ok... but > i > > > familiar with version 4.5, 4.6... version 5.0 need some changes in mdp > > > file... > > But isn't this the master version of GROMACS that you tried to compile? > > For that version you will probably have to do some more adaptations of > > your .mdp file. > > > > There is no IMD for 4.5 and 4.6, you will need to use 5.0 or later. > > > > Carsten > > > > > > > > Do you have idea about the error ?? > > > > > > Thank you > > > Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten" <ckut...@gwdg.de> > > menulis: > > > > > >> Hi, > > >> > > >> the error message you see has nothing to do with IMD. Have you tried > > >> to install a Gromacs 5.0 or 5.1 or 2016 version? These should all > > >> work out of the box with IMD. > > >> > > >> Best, > > >> Carsten > > >> > > >> > > >>> On 09 Jun 2016, at 04:35, Andrian Saputra <andrian.c...@gmail.com> > > >> wrote: > > >>> > > >>> Dear gromacs users > > >>> > > >>> i was trying to install gromacs-imd that was developed by Martin > > Hoefling > > >>> http://www.mpibpc.mpg.de/grubmueller/interactivemd > > >>> > > >>> all configuration is ok with this command: > > >>> > > >>> CC=$HOME/software/openmpi/bin/mpicc > > >>> CXX=$HOME/software/openmpi/bin/mpicxx > > >>> F77=$HOME/software/openmpi/bin/mpif77 > > >>> F90=$HOME/software/openmpi/bin/mpif90 > > >>> > CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi > > >>> > > >> > > > CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib > > >>> > > >>> > > >> > > > CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include > > >>> > > >>> cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON > > >>> -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON > > >>> -DGMX_QMMM_PROGRAM=ORCA > > >>> -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev > > >>> > > >>> after i execute sudo make -j4, i got this error message: > > >>> > > >>> > > >> > > > /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: > > >>> error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ > > >>> *z3 = gmx_mm256_set_m128(tz,tz); > > >>> . > > >>> . > > >>> . > > >>> .bla bla bla... > > >>> src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for > > target > > >>> > > >> > > > 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' > > >>> failed > > >>> make[2]: *** > > >>> > > >> > > > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] > > >>> Error 1 > > >>> CMakeFiles/Makefile2:1586: recipe for target > > >>> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed > > >>> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > > >>> Makefile:160: recipe for target 'all' failed > > >>> make: *** [all] Error 2 > > >>> > > >>> > > >>> anyone can suggest me to solve this errro ? thank you so much > > >>> -- > > >>> -- > > >>> Gromacs Users mailing list > > >>> > > >>> * Please search the archive at > > >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > >> posting! > > >>> > > >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > >>> > > >>> * For (un)subscribe requests visit > > >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or > > >> send a mail to gmx-users-requ...@gromacs.org. > > >> > > >> -- > > >> Gromacs Users mailing list > > >> > > >> * Please search the archive at > > >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > >> posting! > > >> > > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > >> > > >> * For (un)subscribe requests visit > > >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > >> send a mail to gmx-users-requ...@gromacs.org. > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.