Dear Axel
I am new user of ATAT, so await for stupid question :roll:
2-is the file str_relax.out written automatically, or it should be created by the user.
3-is it possible to launch in parallel execution the phb,memc2,fitsvl codes?
Bests.
Marco.
You’re starting with challenging cases! Try a binary first. I don’t think anyone has done a quinary system yet. The number needed ranges from 20 to 100. You can use fewer (5-20) larger cell (~50-atom) calculations using the SQS method (see mcsqs and sqs2tdb commands ), but you then loose some accuracy. I don’t think any other method works with fewer calculations…
str_relax.out is written automatically
These codes have no parallel versions. But it’s easy to run multiple copies of memc2 with different inputs to save some time.
Dear Axel,
mcsqs and qensqs also have not parallel versions?
Best regards,
Vasiliy
mcsqs and gensqs can be used in parallel (without MPI) with the -ip=… and -tp=… options, e.g.:
just run:
mcsqs -ip=0
mcsqs -ip=1
etc.
on different processors
and when done, run
mcsqs -best
For gensqs
you would run, e.g.,
gensqs -ip=0 -tp=4
gensqs -ip=1 -tp=4
gensqs -ip=2 -tp=4
gensqs -ip=3 -tp=4
Note that the code needs to know the total number of processes in this case.