I am trying to run a SAPT2+/aDZ (Silver Standard according to J. Chem. Phys. 2014, 140, 094106) calculation on a fairly large system (162 electrons, 920 basis functions, I would rather not go into detail here about what system it is exactly). The calculation is running fine until the Exch11 contribution, afterwards the job crashes and I get the following error:
Exited with exit code 139.
6243 Segmentation fault (core dumped)
I did this type of calculations on several smaller (similar) systems with no problems. The next contributing term would be Exch12 so I am assuming it is trying to compute that when it is crashing. The estimated memory usage is “127060.6 MB”, I am giving the job 140000 MB of memory. I also tried to give the job significantly more memory (more than double of that), but I had the same problem. Does anyone have an idea what the problem might be?
If you need more information, please let me know. I could also send the corresponding input on request per mail for somebody to test it.
Thank you already in advance for your help.