[gmx-users] installation error gromacs-imd

[Andrian Saputra]

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" <ckutzne at gwdg.de> menulis:

>
> > On 09 Jun 2016, at 09:33, Andrian Saputra <andrian.chem at 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" <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
> >>> --
> >>> --
> >>> Gromacs Users mailing list
> >>>
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> >>
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