Describe the bug
Randomly occuring segfault when using --bhess on some systems, especially when combined with parallelization options.
To Reproduce
Steps to reproduce the behaviour:
run xtb struc.xyz --bhess -P 4 on e.g. ACONF/H_ttt structure:
20
C 2.54530961904128 0.85407018933718 -0.21573163448851
C 2.06064465353790 -0.47228671621887 0.35837532464448
C 0.69502875058882 -0.90007768627935 -0.17294663779157
C -0.44023716866226 0.04445424707608 0.20259933564548
C -1.80339707180293 -0.45884771748296 -0.25474563182889
C -2.93210999173910 0.49429021479904 0.11555334159539
H 1.89881166514048 1.67901113061412 0.07790234440960
H 2.56389361782420 0.81727019218735 -1.30550755713107
H 3.55216054797266 1.08741917269241 0.12705834103247
H 2.01475365702251 -0.40526272139240 1.44798924709240
H 2.79093060186662 -1.24989666130821 0.12797034091306
H 0.45906176723055 -1.89773061515478 0.20575433515695
H 0.74413174693896 -0.98727767989382 -1.26245356060745
H -0.26612118131722 1.03215917673878 -0.23001963349970
H -0.45165916771216 0.17992723740235 1.28864925857397
H -1.98929805894759 -1.44065564765202 0.18647433657657
H -1.78494107304967 -0.60619970694435 -1.33704655488503
H -3.89999192297258 0.12102824164318 -0.21543363469231
H -2.77733400267415 1.47243414524360 -0.33959462603550
H -2.97963698828630 0.63617120459266 1.19515326531967
You can also just try all the ACONF systems, a random number will always fail, no matter the parallelization settings.
Expected behaviour
xtb --hess works without segfault.
Going to investigate this.
Describe the bug
Randomly occuring segfault when using --bhess on some systems, especially when combined with parallelization options.
To Reproduce
Steps to reproduce the behaviour:
run
xtb struc.xyz --bhess -P 4on e.g. ACONF/H_ttt structure:You can also just try all the ACONF systems, a random number will always fail, no matter the parallelization settings.
Expected behaviour
xtb --hessworks without segfault.Going to investigate this.