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...
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].
