× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

segmentation fault with mp2 natural orbitals

More
2 months 1 week ago - 2 months 1 week ago #766 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: 2 months 1 week ago by bkwx97.

Please Log in or Create an account to join the conversation.

More
3 weeks 12 hours ago #775 by rolik
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

Please Log in or Create an account to join the conversation.

Time to create page: 0.016 seconds
Powered by Kunena Forum