Error: malloc(): corrupted top size

[omarove]

Hi all,

When running charge equilibration for MIL-101, the error message (malloc(): corrupted top size) shows up after reading the CIF file (not immediately). It seems like an error related to C language. Is it because of the huge size of the framework? If so, how can I perform the Qeq on MIL-101? I would appreciate any input.

Best,
Omar

[David Dubbeldam]

MIL-101 is very large indeed. RASPA is not optimized for speed.  You can use a debugger to see where it goes wrong.

[omarove]

Thank you for the answer, professor. I will check that out.