Segmentation Fault in fda_view_stress

[aminsagar]

Dear fda developers, I am trying to use gromacs-fda to calculate punctual stress during the course of a steered MD simulation. My input file looks like this

onepair = summed atombased = no residuebased = punctual_stress type = all

gmx_fda mdrun completes without any error and the output .psr files are written. However, when I try to generate PDB files using gmx_fda fda_view_stress -i output1.psr -s ../structure.tpr -f ../traj.xtc -n ../index.ndx -o stress1.pdb -frame 1 -convert yes I get segmentation fault. When it asks for residue model points, I have tried Protein and C-alpha but none works. The final output looks like this

stress filename = output1.psr result filename = stress1.pdb frameType = single frameValue = 1 stressType = punctual particleType = residue convert = 1 Reading file ../WT-100pN-500ns-1.tpr, VERSION 2020.4 (single precision) Reading file ../WT-100pN-500ns-1.tpr, VERSION 2020.4 (single precision)

Back Off! I just backed up stress1.pdb to ./#stress1.pdb.3# Segmentation fault (core dumped)

I would really appreciate any help/suggestions.

Best, Amin. Center de Biochimie Structurale, Montpellier, France.