[gmx-users] Multiple ppa files from a single parallel mdrun_mpi job

[chris.neale at utoronto.ca]

After taking a closer look at the code, I suspect that the problem can  
be resolved as follows.

The call to:
read_pullparams(pull, opt2fn("-pi",nfile,fnm), opt2fn("-po",nfile,fnm));
in pullinit.c should probably be protected by:
if (MASTER(cr))

I have not tested this as it doesn't really matter to the run, but it  
should probably be fixed for 4.0 as it gives the impression that  
something is wrong (at least it did worry me personally). This may  
have already been fixed in 3.3.2/3.3.3/cvs, I did not check.

Chris.

--- original message ---

Hello,

I am running gromacs in parallel on a new system. I am also using the
pull code. Everything appears to be going fine, except that I get
backup copies of the .ppa files during a single call to mdrun_mpi. My
best guess is that this is some type of mpi problem, but any pointers
would be welcomed.

Thanks,
Chris.

Here is the relevant output from mdrun_mpi

Reading file adw1.0.tpr, VERSION 3.3.1 (single precision)
Reading parameter file this.ppa
Reading parameter file this.ppa
Reading parameter file this.ppa
Reading parameter file this.ppa
Groups: r_1
Reference Group:  r_2
Using 1 pull groups
Using distance components 1 1 0

Back Off! I just backed up adw1.0.ppa to ./#adw1.0.ppa.1#
Sorry couldn't backup adw1.0.ppa to ./#adw1.0.ppa.1#
Sorry couldn't backup adw1.0.ppa to ./#adw1.0.ppa.1#
Groups: r_1
Reference Group:  r_2
Using 1 pull groups
Using distance components 1 1 0
Groups: r_1
Reference Group:  r_2
Using 1 pull groups
Using distance components 1 1 0
Groups: r_1
Reference Group:  r_2
Using 1 pull groups
Using distance components 1 1 0
starting mdrun 'test'
1000 steps,      2.0 ps.