Open lkasillas opened 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.
Hi @MtoLStoN , I have the exact same issue. Is there any solution?
Thanks
Also having this problem.
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