memory requirements when running the quadratic response calculations

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jtravers70
Posts: 10
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
Country: United States

memory requirements when running the quadratic response calculations

Post by jtravers70 » 22 Apr 2019, 21:46

Dear All

I am running a transition dipole moment matrix calculation of a large molecule (total 169 atoms, 60 H atoms, ~2500 basis). I am able to run this calculation on a single node using 8 core and 108 Gb memory (still running). I am wondering if i can reduce the single core memory requirement by spreading the job with many cores across over several nodes. I tried to perform the calculation using 72 core and 216 Gb memory (3Gb per core), but the calculation failed at the beginning of the linear response part (LSTDHF). Do you have any suggestion on this type of calculations? The output and error files are attached.
Attachments
b3lyp.svpd_6.out
(48.35 KiB) Downloaded 19 times
ErrorMessage.txt
(65.02 KiB) Downloaded 16 times

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