remd random start loop until low ene

[unres.git] / source / unres / src_MD-M / initialize_p.F

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 4d92752..446cad5 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -881,6 +881,7 @@ c        call flush(iout)
 c        write (iout,*) "Gather itask_cont_to ended"
 c        call flush(iout)
         if (fg_rank.eq.king) then
+         if (me.eq.0 .or. .not. out1file) then
           write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
           do i=0,nfgtasks-1
             write (iout,'(20i4)') i,ntask_cont_from_all(i),
@@ -895,6 +896,7 @@ c        call flush(iout)
           enddo
           write (iout,*)
           call flush(iout)
+         endif
 C Check if every send will have a matching receive
           ncheck_to=0
           ncheck_from=0
@@ -902,7 +904,8 @@ C Check if every send will have a matching receive
             ncheck_to=ncheck_to+ntask_cont_to_all(i)
             ncheck_from=ncheck_from+ntask_cont_from_all(i)
           enddo
-          write (iout,*) "Control sums",ncheck_from,ncheck_to
+          if (me.eq.0 .or. .not. out1file)
+     &     write (iout,*) "Control sums",ncheck_from,ncheck_to
           if (ncheck_from.ne.ncheck_to) then
             write (iout,*) "Error: #receive differs from #send."
             write (iout,*) "Terminating program...!"
@@ -1487,10 +1490,10 @@ cd     &   " lim_dih",lim_dih
 #ifdef MPI
       if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
-      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file) 
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -1502,8 +1505,8 @@ cd     &   " lim_dih",lim_dih
       write (iout,*) "Not MPI"
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
       write (iout,*) 
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,