Scratch directory with MOLCAS interface

[AlfonsoAnnarelli]

Hi,

I am currently running trajectories using the MOLCAS interface in SHARC 4.0. Unlike in previous versions, all MOLCAS work files are now stored in the scratch directory and are not deleted after each step. This causes them to accumulate and eventually saturate the available disk space before the simulation ends.

How can I disable this behavior? The DEBUG keyword (which handled this in other interfaces) is no longer available.

Best,

Alfonso

[maisebastian]

Hi Alfonso,
thanks for the report! This problem was recently introduced when we tried to fix a problem that all trajectories had the same scratchdir. Therefore, we added $$ to the scratchdir, so that every process has its own scratchdir. However, you are right, this can lead to problems with not cleaning up properly and generating more and more scratchdirs.

We are working on the fix for the setup scripts and setup interface code.

In the meantime, you can fix the problem by using sed to modify the scratchdir in the MOLCAS.resource files of your trajectories. For example, something like this:

for i in Singlet_*/TRAJ_*; do
  sed -i "s|\$\$|$i|" "$i/QM/MOLCAS.resources"
done

should work in putting a unique path for each trajectory, while avoiding having one path per interface call.

Best,
Sebastian

[AlfonsoAnnarelli]

Hi Sebastian,

thank you for your suggestion, it works fine!

Best,

Alfonso