Topics

1

Output files / Error: malloc(): corrupted top size

« on: July 12, 2021, 10:35:14 AM »

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

2

Input files and parameters / FIXED_BOND vs RIGID_BOND

« on: July 01, 2021, 03:50:16 PM »

Hi all,

While defining a molecule, what is the difference in setting it as RIGID or FIXED? I have tried both (for CF3CH2F) and the simulation showed zero absolute adsoprtion for the RIGID_BOND, while the FIXED_BOND yielded some adsorption. Also, when setting the bond as HARMONIC_BOND, it runs the initialization cycles (1000) and equilibration cycles (5000), but it stops at the ~3600th cycle (out of 5000). The error message shows "no energy conservation in internal MC scheme". The number of cycles is definitely low (it is just to experiment the different types of bonds). Can anyone explain?

Thanks,
Omar