[gmx-users] installation error gromacs-imd

Andrian Saputra andrian.chem at gmail.com
Thu Jun 9 04:35:52 CEST 2016


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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