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Reduce disk space for large MP2 jobs

Yura Vishnevskiy
yuri.vishnevskiy@gmail.com


Dear Firefly Community,
I am optimizing a relatively large molecule (1942 basis functions) using MP2 theory. At the moment my calculation takes 1.4 Tb of disk (distributed Lustre FS) mostly because of DASORT files. Is there a possibility to reduce disk requirements further if I already use $MP2 direct=.t. $END ?

I am using fully static MPICH1-ssh Linux version Firefly 8.1.1. The calculation runs on 40 cores (10 nodes x 4 cores).

Thanks,
Yura


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