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 :)

interfacing MRCC with DIRAC

More
4 years 9 months ago #717 by Reuti
Replied by Reuti on topic interfacing MRCC with DIRAC
Hi,

We hit the same issue.

Were there any investigations / results / improvements on the matter? We are now at Dirac 18.

Is there any testcase which is supposed to work with Dirac 17/18 and the created output should be read by MRCC?

Shall we copy the dirac_mointegral_export.F90 from Dirac to MRCC (and adjust the target line 'fcidump' vs. 'mrcc')? [This seems not to work too right now – maybe the written files are still in a wrong format.]

The dirac_mointegral_export.F90 files are different between the MRCC and Dirac 17/18 source.

-- Reuti

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

More
3 years 8 months ago - 3 years 8 months ago #982 by pjerabek
Replied by pjerabek on topic interfacing MRCC with DIRAC
Dear all,

I have found that on our HPC this problem arises when the dirac_mointegral_export.F90 file from the MRCC source has been compiled with an Intel compiler.

Using "gfortran" solved the problem for DIRAC in version 19 (DIRAC-19) - regardless of the utilized compiler for DIRAC, by the way.
Last edit: 3 years 8 months ago by pjerabek.

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

Time to create page: 0.038 seconds
Powered by Kunena Forum

MRCC Login