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Haunted by error "On entry to DGESDD parameter number 5 had an illegal value"

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2 months 3 weeks ago - 2 months 3 weeks ago #1270 by AlekseiAnisimov
Dear developers,
It is likely that I am doing something absolutely wrong, but after compiling the current version (2022-03-18) with all available patches, the resulting program gives me an error "** On entry to DGESDD parameter number  5 had an illegal value" (for GNU) in output right after it prints out all keywords and stops. In case of using Intel the situation is a bit different - it gives a bunch of errors after keywords output:
Intel MKL ERROR: Parameter 5 was incorrect on entry to DGESDD.
Intel MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
but doesn't stop after them, performing single-point calculation.
When compiling , the following was used:
System - CentOS Stream 8
1st try - original build.mrcc from tarball; gcc (GCC) 8.5.0 20210514 (Red Hat 8.5.0-15); ldd (GNU libc) 2.28; lapack&blas 3.8.0 from CentOS Repo
flags used: ./build.mrcc GNU -pOMP -f/home/anis/Prog/fort/mrcc/pan_GNU_OMP/build -s
2nd try -  gcc (GCC) 8.5.0 20210514 (Red Hat 8.5.0-15); ldd (GNU libc) 2.28; self-built lapack&blas 3.10.0 (previous lapack and blas were heartlessly removed  from the computer); corresponding changes in build.mrcc.config were made to add path to new liblapack and libblas.
flags were the same as in previous try.
3rd try - Intel oneAPI 2021.2.0
flags used: ./build.mrcc Intel -pOMP -pMPI -f/home/anis/Prog/fort/mrcc/pan_Intel_OMP_OpenMPI/build -s

I attach corresponding output of build.mrcc as well as output files.

Would you please explain what I'm doing wrong?
Best regards,
Alex





 

File Attachment:

File Name: MOUT_Intel...1-02.txt
File Size:4 KB

File Attachment:

File Name: MOUT_GNU.txt
File Size:4 KB

File Attachment:

File Name: build.mrcc..._OMP.txt
File Size:942 KB
Attachments:
Last edit: 2 months 3 weeks ago by AlekseiAnisimov.

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2 months 3 weeks ago #1272 by kallay
Dear Alex,
Unfortunately, the geometry optimization of complexes is currently not possible. It will be available in the next release (coming soon).

Best regards,
Mihaly Kallay

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2 months 3 weeks ago #1274 by AlekseiAnisimov
Thanks a lot for the explanation!
I also have another question, though it's conserning different topic - do I understand correctly that in order to obtain natural orbitals from CCSD from canonical ones from the MOLDEN file, I need to use an unrelaxed density matrix from CCDENSITIES or is it correct to use a relaxed one?

Best regards,
Alex

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2 months 3 weeks ago #1275 by kallay
For the calculation of the natural orbitals, you can use both the relaxed and the unrelaxed densities. The unrelaxed ones are available in the CCDENSITIES file, the relaxed ones are computed in prop but not saved to any file.

Best regards,
Mihaly Kallay

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2 months 3 weeks ago #1276 by AlekseiAnisimov
Thanks!
And probably the final question: is the method of obtaining a relaxed one-particle density matrix described in the post www.mrcc.hu/index.php/forum/running-mrcc/67-relaxed-ccdensities still relevant? I just need to print out da array (for a singlet systems) right after the "Create total AO density" comment?
Im asking just because I get zero values somehow using this instruction...

Best regards,
Alex

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2 months 3 weeks ago #1277 by kallay
Yes, it should work in this way.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: AlekseiAnisimov

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