multichain cleaning output

[unres.git] / source / unres / src_MD / minimize_p.F

diff --git a/source/unres/src_MD/minimize_p.F b/source/unres/src_MD/minimize_p.F
index c7922c7..dbf9629 100644 (file)
--- a/source/unres/src_MD/minimize_p.F
+++ b/source/unres/src_MD/minimize_p.F
@@ -134,6 +134,7 @@ c----------------------------------------------------------------------------
       double precision z(maxres6),d_a_tmp(maxres6)
       double precision edum(0:n_ene),time_order(0:10)
       double precision Gcopy(maxres2,maxres2)
+      double precision e_tmp
       common /przechowalnia/ Gcopy
       integer icall /0/
 C Workers wait for variables and NF, and NFL from the boss 
@@ -229,12 +230,26 @@ c           call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
           call fricmat_mult(z,d_a_tmp)
         else if (iorder.eq.10) then
           call setup_fricmat
+        else if (iorder.eq.11) then
+c broadcast new value of iset
+          call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+        else if (iorder.eq.12) then
+c broadcast new value of iset and
+c calculate restraint homology energy and
+c sum it over FG_COMM
+          call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+          call e_modeller(e_tmp)
+          call MPI_Barrier(FG_COMM,IERR)
+          call MPI_Reduce(e_tmp,ehomology_constr,1,
+     &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+        else if (iorder.eq.13) then
+          call chainbuild
         endif
       enddo
       write (*,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',myrank,' leves ERGASTULUM.'
       write(*,*)'Processor',fg_rank,' wait times for respective orders',
-     & (' order[',i,']',time_order(i),i=0,10)
+     & (' order[',i,']',time_order(i),i=0,12)
       return
       end
 #endif
@@ -268,7 +283,7 @@ cd    write (iout,*) 'ETOTAL called from FUNC'
       f=energia(0)
 c     if (jjj.gt.0) then
 c       write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
-c       write (iout,*) 'f=',etot
+c       write (iout,*) 'f=',f
 c       jjj=0
 c     endif
       return                                                            
@@ -483,6 +498,7 @@ c     v(25)=4.0D0
         endif
       enddo
 
+      call flush(iout)
       call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)      
 
       k=0