[gmx-users] installation error gromacs-imd

Thu Jun 9 14:53:07 CEST 2016

Thanks Mark...
Pada tanggal 9 Jun 2016 18.58, "Mark Abraham" <mark.j.abraham at gmail.com>
menulis:

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