[gmx-users] Installing mdrun-gpu Using Gromacs-4.5.3

[Szilárd Páll]

Hi Solomon,

> [100%] Building C object src/kernel/CMakeFiles/mdrun.dir/md_openmm.c.o
> Linking CXX executable mdrun-gpu
> ld: warning: in /usr/local/openmm/lib/libOpenMM.dylib, file was built for
> i386 which is not the architecture being linked (x86_64)

The above linker message clearly states what the issue is. You are
compiling gromacs on and for 64 bit platform, while the OpenMM library
you are trying to use is a 32 bit one. You have two options: a) either
use 64 bit OpenMM or b) compile gromacs in 32 bit.

AFAIR OpenMM only provides 32 bit Mac binaries so for a) you'll have
to compile OpenMM in 64 bit. For b) you can add "-m32" to the compiler
flags and everything should work out just fine (though I have to admit
that I've never tried this on a Mac).

Cheers,
--
Szilárd