[gmx-users] Compiling GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10

[Duy Tran Phuoc]

Hi everyone,
I try to compile GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10 with the command
from installation instruction page
http://www.gromacs.org/Documentation/Installation_Instructions_5.0#linear-algebra-libraries
I use the Fujitsu compiler with the custom build toolchain as suggestion
from the GROMACS webpage.
The command is:
>>  ~/software/cmake/bin/cmake ../
-DCMAKE_INSTALL_PREFIX=/home/k0055/k005503/software/gromacs  -DGMX_MPI=ON
-DCMAKE_TOOLCHAIN_FILE=../cmake/Platform/Toolchain-Fujitsu-Sparc64-mpi.cmake
-DCMAKE_PREFIX_PATH=/usr/local/fftw/3.3 -DGMX_BUILD_MDRUN_ONLY=ON
-DGMX_RELAXED_DOUBLE_PRECISION=ON


But unfortunately, I got this message after running make.

../../lib/libgromacs_mdrun_mpi_d.a(tpi.c.o): In function `do_tpi':
tpi.c:(.text+0x2130): undefined reference to
`gmx_simd_check_and_reset_overflow'
make[2]: *** [bin/mdrun_mpi_d] Error 1
make[1]: *** [src/programs/CMakeFiles/mdrun.dir/all] Error 2
make: *** [all] Error 2


Is there any suggestion on this problem? Thank you a lot.