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

Duy Tran Phuoc tranpduy87 at gmail.com
Tue May 19 17:58:28 CEST 2015

Hi everyone,
I try to compile GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10 with the command
from installation instruction page
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

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
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.

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