[gmx-users] installation error gromacs-imd

[Kutzner, Carsten]

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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