[gmx-users] Transition difficulties: version 3.3.3 to 4.0.3 regarding pull_geometry=distance

[Chris Neale]

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