tttest

[unres4.git] / source / unres / MD.F90

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index 0acdaf7..a03ce09 100644 (file)
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -2320,6 +2320,7 @@
       character(len=16) :: form
       integer :: IERROR,ERRCODE
 #endif
+      integer :: iranmin,itrial,itmp
 !      include 'COMMON.SETUP'
 !      include 'COMMON.CONTROL'
 !      include 'COMMON.VAR'
@@ -2513,8 +2514,10 @@
           if (overlapsc) then 
            print *, 'Calling OVERLAP_SC'
            call overlap_sc(fail)
+           print *,'after OVERLAP'
           endif 
           if (searchsc) then 
+           print *,'call SC_MOVE'
            call sc_move(2,nres-1,10,1d10,nft_sc,etot)
            print *,'SC_move',nft_sc,etot
            if(me.eq.king.or..not.out1file) &
@@ -2533,6 +2536,84 @@
           if(me.eq.king.or..not.out1file) &
              write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
          endif
+         if(iranconf.ne.0) then
+!c 8/22/17 AL Loop to produce a low-energy random conformation
+          DO iranmin=1,40
+          if (overlapsc) then
+           if(me.eq.king.or..not.out1file) &
+             write (iout,*) 'Calling OVERLAP_SC'
+           call overlap_sc(fail)
+          endif !endif overlap
+
+          if (searchsc) then
+           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+           print *,'SC_move',nft_sc,etot
+           if(me.eq.king.or..not.out1file) &
+           write(iout,*) 'SC_move',nft_sc,etot
+          endif
+
+          if(dccart)then
+           print *, 'Calling MINIM_DC'
+           call minim_dc(etot,iretcode,nfun)
+          else
+           call geom_to_var(nvar,varia)
+           print *,'Calling MINIMIZE.'
+           call minimize(etot,varia,iretcode,nfun)
+           call var_to_geom(nvar,varia)
+          endif
+          if(me.eq.king.or..not.out1file) &
+            write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+
+          if (isnan(etot) .or. etot.gt.4.0d6) then
+            write (iout,*) "Energy too large",etot, &
+             " trying another random conformation"
+            do itrial=1,100
+              itmp=1
+              call gen_rand_conf(itmp,*30)
+              goto 40
+   30         write (iout,*) 'Failed to generate random conformation', &
+               ', itrial=',itrial
+              write (*,*) 'Processor:',me, &
+               ' Failed to generate random conformation',&
+               ' itrial=',itrial
+              call intout
+#ifdef AIX
+              call flush_(iout)
+#else
+              call flush(iout)
+#endif
+            enddo
+            write (iout,'(a,i3,a)') 'Processor:',me, &
+             ' error in generating random conformation.'
+            write (*,'(a,i3,a)') 'Processor:',me, &
+             ' error in generating random conformation.'
+            call flush(iout)
+#ifdef MPI
+!            call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+            call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+#else
+            stop
+#endif
+   40       continue
+          else
+            goto 44
+          endif
+          ENDDO
+
+          write (iout,'(a,i3,a)') 'Processor:',me, &
+             ' failed to generate a low-energy random conformation.'
+            write (*,'(a,i3,a,f10.3)') 'Processor:',me, &
+             ' failed to generate a low-energy random conformation.',etot
+            call flush(iout)
+            call intout
+#ifdef MPI
+!            call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+        call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+#else
+            stop
+#endif
+   44     continue
+        endif
       endif      
       call chainbuild_cart
       call kinetic(EK)