[gmx-users] cannot do constraint force run in parallel?

[Nickle Fan]

gmx-ers:

A while ago Beniamino posted a question regarding the difficulty in doing
constraint force in parallel. I am having the same problem now.
Specifically, when attemping to run on several nodes using mpirun, the code
says:

Fatal error:
Can not do constraint force calculation in parallel!

Is this a problem with the way I am using gromacs or it is a known
limitation (unlikely, I feel).

Nick
---------- Forwarded message ----------
From: Nickle Fan <nicklefan at gmail.com>
Date: Wed, Feb 27, 2008 at 9:36 PM
Subject: inquiry on constraint force run
To: superbenji83 at gmail.com


Hi, Beniamino:

I am attemping to do some constraint force calculation myself, but had
similar problems you mentioned earlier, i.e., mdrun shot back an error
saying "Can not do constraint force calculation in parallel!".

Did you resolved this issue at that time. I am not sending it to the Gromacs
list in case this has already been resolved.

Thanks.

Nick

On Sun, Jun 4, 2006 at 2:12 PM, Beniamino Sciacca <superbenji83 at gmail.com>
wrote:
>
>
> 2006/6/4, Beniamino Sciacca <superbenji83 at gmail.com>:
> >
> > Ops... I've another new problem, that there wasn't before....
> >
> > ---------------------------------------------------------------
> >
> >
> > Program mdrun_d, VERSION 3.3.1
> >
> > Source code file: pullinit.c, line: 244
> >
> > Fatal error:
> > Can not do constraint force calculation in parallel!
> >
> > -------------------------------------------------------
> >
> > "Exactly" (Pulp Fiction)
> >
> > Error on node 0, will try to stop all the nodes
> > Halting parallel program mdrun_d on CPU 0 out of 2
> >
> > gcq#96: "Exactly" (Pulp Fiction)
> >
> >
>
-----------------------------------------------------------------------------
> > One of the processes started by mpirun has exited with a nonzero exit
> > code.  This typically indicates that the process finished in error.
> > If your process did not finish in error, be sure to include a "return
> > 0" or "exit(0)" in your C code before exiting the application.
> >
> > PID 7593 failed on node n0 ( 127.0.0.1) with exit status 32767.
> >
>
-------------------------------------------------------------------------------
> >
> > now i use mpirun -c 2, otherwise it uses only one processor. It seems
that
> with constraint forces it's impossible to work on two processes together.
> > Before to have all these problem I didn't use mpirun, I didn't use
grompp
> -np 2.....
> > Before infact I had only one process on two processors.....
> > what can I do?
> > Thanks one more time
> > Beniamino
> >
> >
>
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