search

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
592 stars 148 forks source link

Minimum Hopping does not work in xtb 6.7.0 and 6.7.1 #1063

Open PJpUnkie opened 4 months ago

PJpUnkie commented 4 months ago

Dear XTB Team,

First of all, thank you for this great software, which I can enjoy even as an experimental chemist.

I frequently use Minimum Hopping, as it is sometimes superior to CREST. However, in the latest version (6.7.0), it doesn't work properly.

Describe the bug In XTB 6.7.0, Minimum Hopping does not hop. Either the geometry optimization or the MD part doesn't start, as the trajectory consists of multiple structures with the same (starting) geometry and increasing energy (see the attached PNG). The problem is the same for both GFN-FF and GFN2 levels. This bug was observed in the precompiled binary (XTB version 6.7.0 (08769fc) compiled by 'albert@albert-system' on 2024-03-04) using table PC with Linux WSL Ubuntu. In the previous version (XTB version 6.6.1 (8d0f1dd) compiled by 'stahn@M-Bot' on 2023-08-01), it worked just fine.

See the comparison between versions 6.6.1 and 6.7.0 xtb_metaopt_bug

To Reproduce In xtb 6.7.0 run xtb geometry.xyz --metaopt --input inputfile.inp

Input file: $write output file=out.out $metadyn save=100 kpush=0.05 alp=1.2 $end

Here are prints of the calculations in verbose mode for both XTB 6.6.1 (which works fine) and XTB 6.7.0 (problematic) for both GFN2 and GFN-FF levels of theory. Metaopt_test_xtb_6.7.0_GFN-FF.txt Metaopt_test_xtb_6.7.0_GFN2.txt Metaopt_test_xtb_6.6.1_GFN2.txt Metaopt_test_xtb_6.6.1_GFN-FF.txt

Expected behaviour The output of the calculation should be a trajectory of multiple optimized structures (*.xtbmeta.log), as it was in 6.6.1.

Thank you very much

PJpUnkie commented 2 months ago

The problem also prevails in the new version (xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22), minimum hopping still gives a set of identical geometries with increasing energy instead of a set of optimized conformers.