[gmx-users] Re : GROMACS 4.6.7 not running on more than 16 MPI threads

[Szilárd Páll]

Good to hear! However, are you sure the "Number of CPUs detected (16)
does not match the number reported by OpenMP (1)" message was also
solved by the same? You should try to make this go away by telling
your MPI what threads/rank count you want, otherwise you *may*
experience performance loss.
--
Szilárd


On Fri, Feb 27, 2015 at 7:25 PM, Agnivo Gosai <agnivogromacs14 at gmail.com> wrote:
> Dear Users
>
> My problem is solved and GROMACS is running successfully on multiple nodes
> now. The problem was that I accidentally modified a ".ssh" file in such a
> way that it broke the system's ability to spread the job among cluster
> nodes.
> This was fixed by my system administrator.
>
> Thanks & Regards
> Agnivo Gosai
> Grad Student, Iowa State University.
> --
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