Eneergy minimization crashes due to vsites - Redmine #2444
EM for a simple 4 atom compound with a vsite crashes with a segmentation violation, probably due to infinite forces. The problem could be related to the compound having a virtual site. Example attached.
Upon inspection of minimize.cpp it seems vsites are not taking into account in do_em_step, where I would expect the following code
for i in atoms:
x[i] = x[i] + k f[i]
generate_vsites()
evaluate_energy()
spread_vsites
But rather it seems that the forces work on the vsites as well.
To reproduce, unpack the zip file and run
gmx grompp
gmx mdrun
(from redmine: issue id 2444, created on 2018-03-13 by dspoel, closed on 2018-03-13)
- Uploads: