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

[Mark Abraham]

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