possible bug in flexible cell integrator in case of constraints

Csilla Varnai cv... at cam.ac.uk
Wed Feb 10 11:38:23 UTC 2010


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,  

-------------- next part --------------
A non-text attachment was scrubbed...
Name: integrator.patch
Type: application/octet-stream
Size: 2176 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20100210/f8d5b4a9/attachment.obj>
-------------- next part --------------

More information about the CP2K-user mailing list