********>Bugfix 27: Author: Holger Gohlke Date: 11/03/02 Programs: mdread.f Severity: minor Description: Decomposition yields wrong results if used for imin=1, maxcyc>1 Fix: apply the following patch to amber7/src/sander/mdread.f ------------------------------------------------------------------------------ *** mdread.f Fri Feb 15 11:39:32 2002 --- mdread.f Sun Nov 3 13:18:59 2002 *************** *** 1004,1009 **** --- 1004,1015 ---- write(6,'(/2x,a)') 'IDECOMP must be 0..4' inerr = 1 endif + if (idecomp.gt.0 .and. + + ( imin.eq.0 .or. + + (imin.eq.1 .and. maxcyc.gt.1))) then + write(6,*) 'IDECOMP>1 only works for IMIN=1 and MAXCYC=1' + inerr = 1 + endif c c ---targeted MD, can't be used with ntr=1 c ------------------------------------------------------------------------------ Temporary workarounds: don't use idecomp other than with imin=1, maxcyc=1.