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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Failed test 68 - tblite/solvation-surface #911

Open lkasillas opened 9 months ago

lkasillas commented 9 months ago

Hello, We performed the make test command in xtb6.6.0 and xtb6.6.1 and the following test failed. 68 - tblite/solvation-surface

Inspection of tje log file shows: ... surface-1 [FAILED] Message: Surface area values do not match

The Cmake command we used is: cmake \ -D CMAKE_C_COMPILER=icc -D CMAKE_Fortran_COMPILER=ifort \ -D CMAKE_BUILD_TYPE=Release

We tried with gcc11.3 and intelOneAPI-2023.1.0 with different fp-models for the intel compiler.

All the best,

Luis

MtoLStoN commented 9 months ago

Thank you for reporting this issue. I will try to replicate this, however at first glance, this seems to be related to the tblite library, so we should consider crossposting this issue there.

haritan commented 6 months ago

Hi @MtoLStoN , I have the exact same issue. Is there any solution?

Thanks

b-rousse commented 3 months ago

Also having this problem.