[gmx-users] Building gromacs on CRAY XC40
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
cmake -DGMX_BUILD_SHARED_EXE=off ..
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
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