[gmx-users] Gromacs 4.5.4 MPI

Juliette N. joojoojooon at gmail.com
Sat Apr 30 00:50:26 CEST 2011

Dear experts,

I have successfully installed a normal gromacs 4.5.4 installation on one of
my machines.

I have read the Installation Instructions that "As of GROMACS 4.5, threading
is supported, so for e.g multi-core workstations, MPI is no longer

Does this mean that there is no longer the need to do a second configuration
with --enable-mpi?

Upon trying to configure using this command:

./configure --enable-mpi --program-suffix=_mpi

There is an error as below:

checking size of off_t... configure: error: in `/root/gromacs-4.5.4':
configure: error: cannot compute sizeof (off_t)
See `config.log' for more details.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110429/5f271859/attachment.html>

More information about the gromacs.org_gmx-users mailing list