********>Bugfix 12:
Author: Dave Case (reported by Dat Nguyen)
Date: 06/15/2004
Programs: sander
Description: When extra points are present, their masses are irrelevant, and
are set to zero in the fix_masses() routine in extra_pts.f.
However, before this happens, an inverse mass is calculated in
rdparm2(). This can lead to a crash for some machines if the
input mass is zero.
Fix: Apply the following patch to $AMBERHOME/src/sander/rdparm.f
------------------------------------------------------------------------------
*** rdparm.f 2004/03/14 06:23:51 8.0
--- rdparm.f 2004/06/15 20:47:00
***************
*** 812,818 ****
! -- make inverse in "old" Lwinv area
! x(k) = 1.0d0 / x(k)
end do
tmass = tmass + x(j)
end do
--- 812,818 ----
! -- make inverse in "old" Lwinv area
! if( x(k) /= 0.d0 ) x(k) = 1.0d0 / x(k)
end do
tmass = tmass + x(j)
end do
------------------------------------------------------------------------------
Temporary workarounds: none that make more sense than applying the patch