[gmx-users] installation error gromacs-imd

[Andrian Saputra]

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" <ckutzne at 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.chem at 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
> > --
> > --
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