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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
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Fatal error in mrcc (CCSD optimisation of H2O)

mhvg1994
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1 month 11 hours ago - 1 month 11 hours ago #1593 by mhvg1994

Fatal error in mrcc (CCSD optimisation of H2O) was created by mhvg1994

Hello

I have installed MRCC in my home directory on my university's computer cluster. I just tried to run my first calculation (CCSD optimisation on H2O) and, after the HF iterations had completed, ran into an error. The problem is that the error doesn't give me any idea of what the problem might be. It's entirely possible I've done something wrong in the input file, but then I don't see why it would only fail when it got to the coupled cluster iterations.

My output file should be attached below. Is there anything wrong with what I did? Does anyone know what the problem might be, or what the error is referring to? Any help would be appreciated!

In case it matters, I installed MRCC with libxc, and used a build command similar to example 3 in your manual. The version of the intel compiler I used (ifx -V) was Version 2024.2.0.

Attachments:

output.txt

Last edit: 1 month 11 hours ago by mhvg1994. Reason: Fixing errors in the question

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kallay
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Mihaly Kallay

1 month 10 hours ago #1594 by kallay

Replied by kallay on topic Fatal error in mrcc (CCSD optimisation of H2O)

Unfortunately, the program is still not stable with the new ifx compiler. Please use an earlier ifort version or the precompiled binaries.

Best regards,
Mihaly Kallay

The following user(s) said Thank You: mhvg1994

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mhvg1994
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4 weeks 1 day ago #1595 by mhvg1994

Replied by mhvg1994 on topic Fatal error in mrcc (CCSD optimisation of H2O)

Thank you, that fixed it!

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Fatal error in mrcc (CCSD optimisation of H2O)

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