Hi all,
I’m running TDDFT + EFP single-point calculations in Q-Chem 6.1.1 to compare excitation energies for a QM solute in two environments:
-
An 8 Å solvation shell (fewer EFP fragments)
-
A complete solvent box (many more EFP fragments)
The same $rem setup runs fine when I use ~410 EFP fragments (8 Å shell), but it crashes when I increase the EFP count to 1302 (bulk-like model).
Error:
This is a multi-thread run using 10 threads
/usr/local/qchem-6.1.1/exe/qcprog.exe .so3sq_choline_geranate-extract.pdb.86_allsolvEFP_tddft.inp.748747.qcin.1 /scratch/senal/qchem748747/
double free or corruption (out)
Abort (core dumped)
Error: in the serial run
What I’ve tried:
- Increasing memory (
MEM_TOTAL) - Changing
NUM_THREADS
-
Is there a known practical/technical limit on the number of EFP fragments in EFP jobs?
-
Does this error suggest a memory problem for very large EFP systems?
I’m unable to attach the full outputs here due to post body-length limits, but I can provide them if needed.