I am trying to generate a SQS cell for a 144 atom system, but I am consistently getting memory/segmentation fault errors running the mcsqs code.
I use the attached rndstr.in file with the corrdump utility:
corrdump -l rndstr.in -ro -noe -nop -clus -2=3
which successfully generates the inputs to run mcsqs as far as I am able to discern.
I then attempt to run mcsqs:
mcsqs -rc -n 144
which at last progress prints "Initalizing random supercells…" to the mcsqs.log file.
The job log file reports at this point there is a memory fault. I have consulted with my IT resources and they inform me that:
Diving into the code with totalview, the issue makes itself apparent at line 266 of xtalutil.cc. The issue is the code is attempting to index the an array with size 0. The array in question is *psuper_atom_pos. The line of the error reads:
(*psuper_atom_pos)(index)=l+atom_pos(s);
A debugging error message is printed at execution reading:
Array out of range: 0/0
I am wondering if anyone might be able to shed some light on the issue here. Is there a limitation (other than time/computing resources) that prevents me from generating an SQS for this structure? I have successfully generated SQS for 64 atom structures but seem to be unable to do this 144 atom structure.