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Seg-fault in fda rerun using large index group

Open BerndDoser opened this issue 1 year ago • 0 comments

Using a large index group (ndx-file) with indices larger than 1.000.000 the fda rerun aborts with:

ResidueRenumber: yes
Vector2Scalar: norm
Pairwise interactions selected: all
Pairwise forces for groups: Protein and Protein
Residues will be renumbered.
Binary mode: 0
Threshold: 1e-10
Normalize punctual stress per residue: 0
Ignore missing potentials: 0
double free or corruption (out)

BerndDoser avatar Jul 19 '23 10:07 BerndDoser