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

[Rasmus Karlsson]

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 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.

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