Hi, all,
I'm trying to install a parallel version of gromacs-4.0.7 under my own
account (on our campus supercomputing center, configured with
--enable-threads, --enable-float, --enable-mpi, and prefixed with
specified directory), because I need to develop some new extensions for
our research and will have to do code modification and debugging from
time to time.
Now the installation went through (I felt there was no severe error
information shown). But when I started running it parallely, the mdrun
program seemed to crash at the first MPI command it encountered (the
MPI_Bcast in line 372 of gmxlib/network.c). It is not yet addressed what
has gone wrong in the installation and I was trying to run the test set
to get some information. I wonder if I had put the gmxtest directory at
proper place, since after I sourced GMXRC and ran gmxtest.pl, for all
the cases I was told "No topol.tpr file in kernel ...".
It would be quite appreciated if someone could guess what might have
been wrong with the installation; also is it worth running the test set
for locating the problem? and what does the error information "No
topol.tpr file in kernel ..." imply?
Thank you!
Xiang Gu
--
_____________________________________________________
Xiang Gu, PhD, Postdoctoral Research Fellow
Department of Applied Physics
Helsinki University of Technology (TKK), Finland
Tel: +358-9-470 23137
Email: [email protected]
http://tfy.tkk.fi/soft/
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