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" <[email protected]> menulis:
> > > On 09 Jun 2016, at 09:33, Andrian Saputra <[email protected]> > 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" <[email protected]> > 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 <[email protected]> > >> 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 [email protected]. > >> > >> -- > >> 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 [email protected]. > > -- > > 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 [email protected]. > > -- > 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 [email protected]. -- 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 [email protected].
