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 :)

Test MINP_Ethanol_LCCSD-in-LMP2_STO-3G_amul fails on x86_64

  • i.s.ger
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2 weeks 5 days ago #1464 by i.s.ger

Test MINP_Ethanol_LCCSD-in-LMP2_STO-3G_amul passes on x86_64 (any compiler, any BLAS lib), while builds on AArch64 produce another answer (again, any compiler). The proper answer should be `test=-152.275478789651`.

The fix is the following:
    alpha = 0.0_8
in ccsd_dfdirect.f

Then, the resulting value is changing on x86_64 arch to replaced value and becames the same as on AArch64. 

Best regards,

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