[gmx-users] MPIRUN problem when switched to 8 np (searched the list)

[liu xin]

Thanks Mark

But there's no standard error output at all for my problem, it seems mdrun
stagnated at this point, I dont know if anybody had met this situation
before...and now I'm compiling LAMMPI as you suggested, hope this works for
me.


On 10/1/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>
> liu xin wrote:
> > Dear GMXers
> >
> > my mdrun stops when I try to do it with 8 nodes, but there's no error
> > message, here's the end of the md0.log:
>
> The log file won't be helpful if the problem is outside of GROMACS, and
> the fact that it isn't helpful is strongly diagnostic of that. You need
> the standard error to diagnose what your system problem is.
>
> > "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
> > LINCS: A Linear Constraint Solver for molecular simulations
> > J. Comp. Chem. 18 (1997) pp. 1463-1472
> > -------- -------- --- Thank You --- -------- --------
> >
> >
> > Initializing LINear Constraint Solver
> >   number of constraints is 3632
> >   average number of constraints coupled to one constraint is 2.9"
> >
> >
> > I also tried 6 nodes or 10 nodes, but mdrun always stops here, there's
> > no problem if I ran it by -np 4.
> > I searched the list, I found some people said that this probably because
> > the MPI version, currently, we used the 1.2.7
>
> MPICH  for GROMACS is not supported at all. Try LAM if you suspect the
> MPI install, and I would suspect it.
>
> Mark
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