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segmentation fault with mp2 natural orbitals

  • bkwx97
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5 years 1 month ago - 5 years 1 month ago #766 by bkwx97
segmentation fault with mp2 natural orbitals was created by bkwx97
Dear developers

I've tried to use the ovirt=mp2 setting to speed up higher order correlation with transition metals. I get the following error with a platinum diatomic for CCSD(T). I am using the feb 2019 binary with the patches. The patches were compiled with Intel 2019. The input is attached. I've also had this issue with the 3d transition metals as well (carbides, oxides, halogens etc).

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
uccsd 00000000004A1933 Unknown Unknown Unknown
libpthread-2.12.s 0000003E30A0F7E0 Unknown Unknown Unknown
uccsd 0000000000465AD2 Unknown Unknown Unknown
uccsd 000000000041E0B1 Unknown Unknown Unknown
uccsd 000000000040866F Unknown Unknown Unknown
uccsd 0000000000406A22 Unknown Unknown Unknown
libc-2.12.so 0000003E2FE1ED1D __libc_start_main Unknown Unknown
uccsd 0000000000406929 Unknown Unknown Unknown
Attachments:
Last edit: 5 years 1 month ago by bkwx97.

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5 years 3 days ago #775 by rolik
Replied by rolik on topic segmentation fault with mp2 natural orbitals
Dear User,

thank you for your bug report. The problem has been fixed.

To be able to run your job, please, recompile the mrcc with the corrected uccsd.f and ovirt.f files, which can be downloaded form here: mrcc.hu/index.php/download-mrcc/category/5-mrcc-patches

Best wishes, Zoltan Rolik

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