Hi Steve,
Noting Berk's comment, I should clarify that my runs were completed using 4.0.2 and were run in parallel, so you may be seeing
something different than the discrepancy that I noted from g_dist or g_traj.
Did you try the post-mdrun processing and g_dist test that I suggested here:
http://www.gromacs.org/pipermail/gmx-users/2009-January/039153.html
?
Chris.
-- original message --
Hi,
I just found out that I introduced a bug in 4.0.3, which could cause
the pull code to crash or give wrong results when running single processor.
In parallel it is correct.
I committed fixed for 4.0.4.
If you run in parallel things should be correct,
or change in src/kernel/md.c:
if (ir->pull) {
dd_make_local_pull_groups(NULL,ir->pull,mdatoms);
to
if (ir->pull && PAR(cr)) {
dd_make_local_pull_groups(NULL,ir->pull,mdatoms);
Berk
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