[gmx-users] Building gromacs on CRAY XC40

Roland Schulz roland at utk.edu
Tue Jul 7 07:28:33 CEST 2015


your not saying what version you are trying to install. Assuming 5.0.5 it
should just work with

Make sure to select GCC or ICC as compiler with a command such as (might be
different on your machine)
module swap PrgEnv-pgi PrgEnv-gnu

If it still doesn't work, send your exact steps and errors.


On Tue, Jul 7, 2015 at 1:02 AM, Sabyasachi Sahoo <ssahoo.iisc at gmail.com>

> Dear Gromacs users,
> I am trying to build gromacs on our latest supercomputer CRAY XC40, but I
> am unable to do so because of lack of administrator privileges and
> different programming environment, w.r.t. my previous experience on tyrone
> supercomputers. I continuously get errors regarding something or the other,
> but trying to solve that results in another error.
> I am sure many of you would have already build gromacs on cray machines,
> and hence would be really grateful, if anyone can tell me the correct
> sequence of steps to build gromacs.
> I have extensively searched through the web, and documentation and nothing
> seems to work. It be also really great if someone could give me the link to
> the any thread that addresses this problem.
> Thanx in advance.
> --
> Yours sincerely,
> Sabyasachi Sahoo
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309

More information about the gromacs.org_gmx-users mailing list