[gmx-users] GROMACS 3.1 beta / gmx_sumd

[Andrew Horsfield]

Hi,

I have been trying out GROMACS 3.1 beta for conjugate gradient
optimization. I do not get far. The error from mdrun is:

  Fatal error: Routine gmx_sumd called in network.c, 331

I looked in network.c, and find that it starts:

 #ifndef USE_MPI
   MYFATAL("gmx_sumd");
 #else

I guess the code is supposed to perform a double precision sum of results
from different MPI processes (is this correct?). I think it is called from
minimize.c (e.g. f_norm) whether or not MPI is being used. So I suspect 
the fatal error should be replaced with something else when MPI is not 
being used. Any suggestions for a fix would be welcome.

Cheers,

Andrew

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