[Wien] parallelisation problem in optic

[Pavel Ondračka]

Dear Wien2k mailing list,

I'm calculating optical properties on some large systems and I'm using a
combination of k-point and mpi parallelisation. After converging the
calculations would like to run optics with different .machines file.

Motivation behind this is for example if I run calculation with 4
kpoints on 4 nodes with 4 cores each node, e.g. something like this:

1:node1:4
1:node2:4
1:node3:4
1:node4:4

then for optics (which to my knowledge can't be parallelized on mpi or
MKL level, right?) I use only 1 core on each node thus wasting CPU-hours
of my allocation (I can only allocate a full node). In the optimal case
I would supply a new .machines file and calculate optics just on 1 node

1:node1
1:node1
1:node1
1:node1

however optic -p command doesn't regenerate the .machine1...x files.

This is also a problem if I want to do just

x lapw2 -p -fermi
x optics -p 

in already converged case. This is because I'm generating my .machines
files based on current node allocation, however neither "x lapw2 -p" nor
"x optics -p" refresh .machine1...x files and hence I need to rerun "x
lapw1 -p" again, just to get the right .machine1...x files, which is a
huge waste of CPU time.

One solution is of course to generate my own .machine1...x on the fly
with some script, but this is a nuisance and error prone.

Is it possible to force x script to just generate right .machine1...x
files and do nothing else?

The optimal way would be a switch, something like 

x -genmachines

so that I can just continue with:

x lapw2 -p -fermi
x optic -p

Any ideas?

Best regards
Pavel Ondračka