ifort vs gfortran: charge constrain error

[Albkat]

Describe the bug The optimized binaries, compiled using gfortran and ifort, perform not in the same manner for the same structure. Despite ifort running smoothly, gfortran encounters an error during charge equilibration.

To Reproduce Steps to reproduce the behaviour:

1. happens with ptcomp.xyz
2. meson setup --buildtype=debugoptimized _build_
3. _build_/xtb ptcomp.xyz
4. Error:

Error termination. Backtrace:
-2- Global environment terminated
-1- (goedecker_solve) charge constrain error

Expected behaviour The identical performance for both compilers

add Both binaries were compiled from the latest source code available at the time of encountering the issue.

grfotran_ifort.zip

[Albkat]

I will try to fix this later myself, but feel free to contribute

[MtoLStoN]

I tried to reproduce this behaviour with gfortran12 and gfortran13, but I am not able to (I have the normal behaviour, same as with ifort). Which version of gfortran did you use?

[marcelmbn]

Can't reproduce this either, using gfortran-13 on Ubuntu and gfortran-14 on macOS. Closing this issue. (If the problems persist, let's discuss it on another platform, @Albkat.)

[marcelmbn]

However, if this can help: I had to set OMP_STACKSIZE and ulimit -s unlimited on all platforms to make it work. Could be interesting also for https://github.com/grimme-lab/xtb/issues/653.