********>Bugfix 2: Author: Ray Luo Date: 05/2/2006 Programs: pbsa, sander Description: sa_driver.f has a statement causing a negative number to be taken square root. This is not correct, but many compilers allow it. Fix: apply the following patch to amber9/src/pbsa/sa_driver.f, and to amber9/src/sander/sa_driver.f ------------------------------------------------------------------------------ *** sa_driver.f Mon Apr 3 23:35:48 2006 --- sa_driver.f Tue May 2 12:05:09 2006 *************** *** 991,997 **** dyij = acrd(2,jatm) - yi dzij = acrd(3,jatm) - zi d2 = dxij**2 + dyij**2 + dzij**2 ! if ( d2 >= (ri + rj)**2 ) cycle ! setting up indexes ... --- 991,997 ---- dyij = acrd(2,jatm) - yi dzij = acrd(3,jatm) - zi d2 = dxij**2 + dyij**2 + dzij**2 ! if ( d2 >= (ri + rj)**2 .or. d2 <= (ri - rj)**2 ) cycle ! setting up indexes ... ------------------------------------------------------------------------------ Temporary workarounds: none