Error allocating array natoms_this_frag

Hi Andy,

I requested access to your google drive so I can try to reproduce the error you are getting.

Ryan

hmmm...even with your files, I don't get an error allocating natoms_this_frag for either intel-compiled or gfortran-compiled Cassandra. Can you try running Cassandra with a smaller fragment library, just to see if it is a memory-related issue? By default the library_setup.py script will generate a fragment library with 100,000 configurations. You can change that using the -n flag:

> library_setup.py CASSANDRA_DIR/Src/cassandra.exe mixture.inp ipa.pdb water.pdb -n 100

where CASSANDRA_DIR is the path to your Cassandra executable, and the "-n 100" tells the script to write 100 fragment conformations instead of 100,000.

P.S. I did have to change a few keywords in your input file to get it to run:

prop_Freq ----> prop_freq
coord_Freq ----> coord_freq
remove "# Done_Simulation_Length_Info"
energy_Total ----> energy_total

What compiler are you using?