[ase-users] Unable to restart from a previous minima hopping run

[Peterson, Andrew]

The restart has worked quite robustly on our system. There have been a few
updates to the minima hopping module since the version you are using, so
you may want to download the latest ASE. More comments inline:

On Sun, Oct 5, 2014 at 7:41 AM, Rasmus Karlsson <rasmusk at kth.se> wrote:

> Hi,
> I've been using the minima_hopping global optimization method in ase
> (without constraints) for finding global minima of periodic bulk
> solids. So far, it's been working
> great, and I've found a few new minima. However, I'm now having issues
> restarting a previous run, to continue the hopping. I'm using gpaw
> 0.9.1.10258 and ase 3.8.0.3237.
>
> I'm interested in
> restarting a previous calculation, but the calculation fails with
>
> "
> IOError: [Errno 2] No such file or directory: 'qn00147.traj'
> "
>

This error should only be generated if the file does not exist.


>
> This happens even if the only files included in the calculation
> directory are the log file for the hopping, the .traj file containing
> the local minima and the calculation script. It also fails even if there
> is a qn00147.traj file present, no matter if that file is empty or the
> real .traj file for the calculation (containing several steps of a quasi
> newton optimization). It fails no matter if I run gpaw through the queue
> system on the cluster I use, or if I run it directly on the login node.
>


Does it fail with the same error if 'qn00147.traj' is present? Can you
provide the whole traceback (the long error message) for this case?



>
> I'm using the same calculation script as I used
> when I started the original minima hopping calculation. I managed to
> restart the calculation for one of my hoppings, but in that case the
> hopping had stopped in the molecular dynamics step and not in the
> quasinewton step.
>
> I appreciate any hints or ideas about this problem.
>
> Thanks,
> Rasmus
> --
> Rasmus Karlsson, PhD student
> Applied Electrochemistry
> School of Chemical Science and Engineering KTH Royal Institute of
> Technology
> SE-100 44 Stockholm
> Sweden
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>



-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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