********>Bugfix 36: Author: Ross Walker - Reported by Dan Kidger Date: 07/09/2007 Programs: sander Description: It is possible that nonperiodic simulations could switch to using a less efficient list building routine when in fact the more efficient grid pointers method would actually be more appropriate. Fix: Apply the following patches to src/sander/nonbond_list.f ------------------------------------------------------------------------------ --- nonbond_list.f 2007-07-09 10:27:55.000000000 -0700 +++ nonbond_list.f 2007-07-09 08:48:06.000000000 -0700 @@ -1354,8 +1354,8 @@ ! ----- rather than just the forward cells on the grid-pointer-list nogrdptrs=nogrdptrs .or.( (nucgrd1 <= 2*nghb+2) .or. & - (nucgrd1 <= 2*nghb+2) .or. & - (nucgrd1 <= 2*nghb+2) ) + (nucgrd2 <= 2*nghb+2) .or. & + (nucgrd3 <= 2*nghb+2) ) if(verbose >= 3)write(6,*)" List using nogrdptrs ",nogrdptrs ! ----- Make the subcells about 3 A in size now so that there ! ----- are more subcells, easier to load balance. ------------------------------------------------------------------------------ Temporary Workarounds: None