Error allocating array natoms_this_frag

Just hopping in here (not a developer or anything) but if I read the library_setup.py error correctly it is telling you that it cannot open the Cassandra executable. Can you do the following real quick?

> Move library_setupy.py and your executable into the same folder along with your needed files

> Run the setup script from that folder, i.e. $python library_setup.py Cassandra.exe foo.inp foo.pdb

(Do this for each executable, moving whichever you aren't using out of the folder when you run it)

See if that works. Also check to make sure that your Cassandra.exe has execution permissions (a quick $chmod 777 Cassandra.exe will make sure that this file can be written, read, and executed).

Lastly, check what happens when you just type ./Cassandra.exe. Does it throw an error without an input? What response do you get?

I'll take a look at the make_config error later and see if I can figure out what is going on.

I think I figure out the problem. It is probably the binary issue. I complied it with OS X again with binary in macports again. Now it seems that it can run properly. Thanks all!