I am using maps to do CE for fcc binary alloy. Maps is running on background and I have multiple jobs of pollmach running in our clusters without using machine.rc. Up to 12atom unitcell, everything is ok. After that number of atom in cells was increased to 16, CV is about 0.083 and the true ground state was still different from fitted gs. I have waited for a days and didn’t see any new data printed out. All relaxations in folders finished, but there is no new folder created. Is there anything wrong with my calculation or do I have to wait longer than? Any help would be appreciated.
I have recently improved the speed of the structure enumeration algorithm.
(Instead of enumerating all structures of a given size internally before doing anything, it gradually adds more structure, so the code is more responsive.)
Download the latest version and look for the line
CXXFLAGS=$(PATCHCXXFLAGS) -DSLOWENUMALGO
in the makefile and remove the -DSLOWENUMALGO
It may also help to the increase the value of the -c option in maps (above the default of 3).
used this to compile ATAT. I am just checking since in your answer you did not mention about the -DDEGE_GS flag. Are we supposed to remove this flag too?
You are free to keep or remove -DDEGE_GS .
That flag controls whether the code detects if the composition variables are lying along a low-dimensional subspace, so that it handles that case better (constructing a suitable lower-dimensional convex hull for the ground state search). This only occurs if you specify concentration constraints (as you may for a strongly ionic system).