[gmx-users] lincs in parallel runs

Pradeep Kota kotanmd at gmail.com
Wed Feb 1 03:02:45 CET 2006

have u tried fixing it using WHATIF. it worked for me.


On 1/31/06, Laura Dominguez <lauraok at gmail.com> wrote:
> Hi
> I installed gromacs 3.3 and 3.2 in my cluster account (mpi version) and
> also in my computer (not mpi version).
> It seems to work perfect and I have been running some simulations with one
> node.
> If i try to use multiple processors (2 or more) my simulation crash
> because of "Relative constrain deviation after LINCS"  what am I doing
> wrong? it is the same system and it works in one node but not in multiple
> nodes.
> I have already try to fix it with all the problems listed about LINCS but
> it doesn't work
> Laura D
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