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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
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Severe performance regression of CCSDT between the 2019 and 2020 binaries

2 weeks 6 days ago - 2 weeks 6 days ago #1016 by TiborGY
Dear All,

I have tested both the 2019 and the 2020 binary releases, and to my dismay I have found that the 2020 binary is much slower than the 2019 binary, in fact it takes exactly twice as much time to do a single CCSDT iteration.
I am using MRCC via the Molpro interface.

The system has an AMD Zen2 CPU (3900X), but a while ago I think I saw similar performance regressions on an Intel Haswell-E based system. I have not kept those output files, so I do not have exact timings for that.

The MRCC output files are attached, the energies, etc. are identical, only the timings show a meaningful difference.

Tibor Győri
Last edit: 2 weeks 6 days ago by TiborGY. Reason: newlines

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