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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