Marcel Mueller

icon indicating an email [email protected]

icon company @grimme-lab icon location Bonn icon location Computational chemist in the @grimme-lab working on SQM and DFT method development.

Results 6 comments of Marcel Mueller

ifort vs gfortran: charge constrain error

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.)

ifort vs gfortran: charge constrain error

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.

aISS xtbiff decomposition energies

@cplett FYI, closed this one as an extension towards this feature is not planned, if I'm correct?

MD run ends in SIGSEGV in xtb_topology_mp_

Could be related to this one: https://github.com/grimme-lab/xtb/issues/653.

Unit test fails: xtb:unit / iff

Since the origin of this issue is probably a fairly old/specific compiler (`gcc/11.3.0` on Ubuntu and `intel/2019.01` on the CentOS do not lead to the issue), we will close here.

Biological structure optimization issue

@cplett This looks more like the geometry optimizer couldn't converge due to technical reasons, doesn't it?