FIST MD restart atom reordering not suppressed and problem with velocities & fixed atoms

[E R]

Using prebuilt 4.1...with coordinates given in input &COORD....

Despite setting REORDER F in &TOPOPLOGY &GENERATE, atoms get reordered, but 
the LIST in &FIXED_ATOMS keeps input values, which are wrong after 
reordering.

Deleting the  FIXED_ATOMS_RESTART section prevents fixed atoms from being 
pulled hither and yon, but restarts also seem to get a nonphysical 
temperature bump which leads me to suspect that velocities might also be 
misordered (velocities initialization >1000K higher in restart; rescaling 
reduces this but it's noticeable).


Setting NEIGHBOR_LISTS_FROM_SCRATCH F in &TOPOPLOGY &GENERATE and in &MM 
might influence this but doesn't eliminate the problem.

Suggestions???

Thanks.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170209/70458b6e/attachment.htm>