Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Avoid 0-indexed access in search_nci.f90 #1192

Merged
merged 1 commit into from
Feb 14, 2025

Conversation

foxtran
Copy link
Contributor

@foxtran foxtran commented Feb 12, 2025

Fixes xtb/docking test of CMake debug Aarch64 build.

Stacktrace:

   Starting stack search
   Grid points: 14000
At line 603 of file /home/runner/work/xtb/xtb/src/docking/search_nci.f90
Fortran runtime error: Index '0' of dimension 1 of array 'mvec' below lower bound of 1

Error termination. Backtrace:
#0  0xff6faad0d44b in ???
#1  0xff6faad0e277 in ???
#2  0xff6faad0e7cb in ???
#3  0xab162411c01f in __xtb_docking_search_nci_MOD_docking_search
	at /home/runner/work/xtb/xtb/src/docking/search_nci.f90:603
#4  0xab1623f31467 in test_dock_eth_wat_gfn2
	at /home/runner/work/xtb/xtb/test/unit/test_docking.f90:180
#5  0xab1623ec9d4f in run_unittest
	at /home/runner/work/xtb/xtb/test/unit/main.f90:169
#6  0xab1623eca1e7 in run_testsuite
	at /home/runner/work/xtb/xtb/test/unit/main.f90:149
#7  0xab1623ec8c27 in tester
	at /home/runner/work/xtb/xtb/test/unit/main.f90:103
#8  0xab1623eca2cf in main
	at /home/runner/work/xtb/xtb/test/unit/main.f90:20

@toxtran
Copy link

toxtran commented Feb 14, 2025

@marvinfriede, ping

@marvinfriede marvinfriede merged commit b28fbff into grimme-lab:main Feb 14, 2025
17 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

4 participants