Hi,
On Apr 21, 2009, at 5:53 PM, sheerychen wrote:
yes, both versions are compiled as mpi version. However the start
mpi messages are different. For MPICH, it would show that 1D domain
decomposition like 3*1*1, and only 1 file would be produced. However
for MPICH2, no such information appears and it would produce many
files as (8 nodes):
complex_em.edr complex_em.log #complex_em.trr.7#
#complex_pr.log.5#
#complex_em.edr.1# #complex_em.log.1# complex_pr.cpt
#complex_pr.log.6#
#complex_em.edr.2# #complex_em.log.2# #complex_pr.cpt.1#
#complex_pr.log.7#
#complex_em.edr.3# #complex_em.log.3# complex_pr.edr
complex_pr_prev.cpt
#complex_em.edr.4# #complex_em.log.4# #complex_pr.edr.1#
complex_pr.tpr
#complex_em.edr.5# #complex_em.log.5# #complex_pr.edr.2#
complex_pr.trr
#complex_em.edr.6# #complex_em.log.6# #complex_pr.edr.3#
#complex_pr.trr.1#
#complex_em.edr.7# #complex_em.log.7# #complex_pr.edr.4#
That means that in this case 8 serial instances run instead of one
parallel.
Either gromacs was not compiled properly with appropriate MPI
libraries or something
during startup did not work. You should check if the mpich2 ring of
daemons is running
with mpdtrace. If not, look up mpdboot.
Carsten
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