[XtalOpt-devel] Sun grid engine on Xtalopt

[David Lonie]

Hi,

On Mon, Jan 24, 2011 at 4:54 AM, Atz Togo <atz.togo at gmail.com> wrote:
> I started to learn Xtalopt with VASP code. I've not yet gotten any
> result, but I got feeling I can swim in the Xtalopt world. Thank you
> for your wonderful development of this software.

Great! I'm glad to hear that you're using it!

> I tested to use both of queuing systems of PBS and Sun Grid Engine
> (SGE). PBS seems OK, but SGE is not. I've not yet watched inside the
> code, but probably SGE is not supported? I guess the modification of
> the code to accept SGE commands are not so tough, and I'm thinking to
> touch the code of Xtalopt. So if you are not planning to do it, can I
> do it? I appreciate if you would give me some pointer to tackle the
> point of the code.

That would be a great addition. I've been thinking about adding other
queuing systems, but it would currently be very difficult, as all of
the optimizers (except for GULP) are closely tied into using PBS.

I would like to rewrite some of the PBS code to make it easier to
modify to run on SGE, etc. This would also allow me to write a "fake"
queuing system to XtalOpt to run VASP etc locally (which is a very
common request).

There is currently a major bug in the master git branch of XtalOpt
that I need to fix ASAP. I hope to finish that today, then I have a
few other high-priority bugs/feature requests to address. Once I
complete the urgent work, I will start reworking the optimizers to
work independently of PBS. I'll let you know when this is done, along
with some pointers on how to write an SGE interface.

> I wondered if I should send this e-mail to the mailing list or
> directly to you. Finally I decided direct e-mail to you. If you expect
> this kind of email to be sent to the mailing list, please tell me so.

I think this is fine for the mailing list -- I will copy this to it.

Thank you for your offer to help! I'll let you know when I have that
area of the code cleaned up enough for collaboration :-)

Dave