possible bug in flexible cell integrator in case of constraints

Csilla Varnai cv... at cam.ac.uk
Wed Feb 10 12:38:23 CET 2010


Hi,

In npt_f subroutine (integrator.F) vector_v is not given any initial  
value, but in the rattle-roll loop vector_v is passed to  
rattle_roll_setup as an input variable instead of tmp%scale_v*tmp 
%poly_v that is used in the shake-roll loop.
Am I right that this is a bug? I've attached a patch that could fix  
this, making it consistent with the other subroutines of integrator.F,  
too.

Regards,
Csilla
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