GROMACS version: 2021 - 2026
GROMACS modification: No
I’m attempting a scalar product comparison of 2 sets of eigenvectors with gmx anaeig -over:
gmx anaeig -v eigenvec_pls_sf.trr -v2 eigenvec.trr -first 1 -last 1 -over
and get the following output:
trr version: GMX_trn_file (single precision)
Read non mass weighted reference structure with 80 atoms from eigenvec_pls_sf.trr
Read non mass weighted average/minimum structure with 80 atoms from eigenvec_pls_sf.trr
Read 19 eigenvectors (for 80 atoms)
Warning: number of eigenvectors 19 does not match three times
the number of atoms 80 in eigenvec_pls_sf.trr. Using 19 eigenvectors.
Read non mass weighted reference structure with 80 atoms from eigenvec.trr
Read non mass weighted average/minimum structure with 80 atoms from eigenvec.trr
Read 165 eigenvectors (for 80 atoms)
Program: gmx anaeig, version 2026.1-dev-20260306-f41e7faea4
Source file: src/gromacs/gmxana/gmx_anaeig.cpp (line 1297)
Fatal error:
Dimensions in the eigenvector files don’t match
I think this should not happen because the relevant dimensions (the number of atoms) do match. It’s just that due to limited trajectory length the number of eigenvectors stored by gmx covar are different. But that shouldn’t matter for the scalar product calculation.
best
Bert