else if (modecalc.eq.5) then
call exec_checkgrad
else
- write (iout,'(a)') 'This calculation type is not supported',
+ write (iout,'(a,i5)')
+ & 'This calculation type is not supported',
& ModeCalc
endif
#ifdef MPI
c call secondary2(.true.)
if (minim) then
+crc overlap test
+ if (overlapsc) then
+ print *, 'Calling OVERLAP_SC'
+ call overlap_sc(fail)
+ endif
+
+ if (searchsc) then
+ call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+ print *,'SC_move',nft_sc,etot
+ write(iout,*) 'SC_move',nft_sc,etot
+ endif
+
if (dccart) then
print *, 'Calling MINIM_DC'
#ifdef MPI