multichain debug print removed (no fort.2 file)

diff --git a/source/unres/src_MD-M/MP.F b/source/unres/src_MD-M/MP.F
index 37bf5b9..2cf68fd 100644 (file)
--- a/source/unres/src_MD-M/MP.F
+++ b/source/unres/src_MD-M/MP.F
@@ -153,7 +153,7 @@ c
       if (nfgtasks.gt.1) 
      &    call MPI_Bcast(-1,1,MPI_INTEGER,king,FG_COMM,IERROR)
       time1=MPI_WTIME()
-c      if (me.eq.king .or. .not. out1file) then
+      if (me.eq.king .or. .not. out1file) then
        write (iout,'(a,i4,a)') 'CG processor',me,' is finishing work.'
        write (iout,*) 'Total wall clock time',time1-walltime,' sec'
        if (nfgtasks.gt.1) then
@@ -174,7 +174,7 @@ c      if (me.eq.king .or. .not. out1file) then
      &      time_scatter," SENDRECV",time_sendrecv,
      &      " BARRIER ene",time_barrier_e," BARRIER grad",time_barrier_g
         endif
-c      endif
+      endif
       write (*,'(a,i4,a)') 'CG processor',me,' is finishing work.'
       if (ilen(tmpdir).gt.0) then
         write (*,*) "Processor",me,

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index 308f33d..493dbb5 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -707,7 +707,7 @@ c Update the time safety limiy
            time02=MPI_WTIME()
            synflag=.false.
 
-           write(iout,*) 'REMD before',me,t_bath
+c           write(iout,*) 'REMD before',me,t_bath
 
 c           call mpi_gather(t_bath,1,mpi_double_precision,
 c     &             remd_t_bath,1,mpi_double_precision,king,

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 91a8b83..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...!"

diff --git a/source/unres/src_MD-M/lagrangian_lesyng.F b/source/unres/src_MD-M/lagrangian_lesyng.F
index bd7f549..b4eec37 100644 (file)
--- a/source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/source/unres/src_MD-M/lagrangian_lesyng.F
@@ -168,12 +168,14 @@ c sites (dimen1)
       my_ng_count=igmult_end-igmult_start
       call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,
      &    MPI_INTEGER,FG_COMM,IERROR)
-      write (iout,*) 'Processor:',fg_rank,' CG group',kolor,
+       if (me.eq.king .or. .not. out1file) then
+        write (iout,*) 'Processor:',fg_rank,' CG group',kolor,
      & ' absolute rank',myrank,' igmult_start',igmult_start,
      & ' igmult_end',igmult_end,' count',my_ng_count
-      write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
-      write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
-      call flush(iout)
+        write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
+        write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
+        call flush(iout)
+       endif
       else
 #endif
       igmult_start=1

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index efc7d64..f5084ce 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -394,7 +394,7 @@ C
       enddo
       call flush(iout)
       endif
-      write (2,*) "Start reading THETA_PDB",ithep_pdb
+c      write (2,*) "Start reading THETA_PDB",ithep_pdb
       do i=1,ntyp
 c      write (2,*) 'i=',i
         read (ithep_pdb,*,err=111,end=111)
@@ -439,7 +439,7 @@ c      write (2,*) 'i=',i
          gthet(j,i)=gthet(j,-i)
        enddo
       enddo
-      write (2,*) "End reading THETA_PDB"
+c      write (2,*) "End reading THETA_PDB"
       close (ithep_pdb)
 #endif
       close(ithep)
@@ -547,7 +547,7 @@ C
 C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
-      write (2,*) "Start reading ROTAM_PDB"
+c      write (2,*) "Start reading ROTAM_PDB"
       do i=1,ntyp
         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
         if (i.eq.10) then
@@ -586,7 +586,7 @@ C
         endif
       enddo
       close (irotam_pdb)
-      write (2,*) "End reading ROTAM_PDB"
+c      write (2,*) "End reading ROTAM_PDB"
 #endif
       close(irotam)
 
@@ -625,7 +625,7 @@ C
       do i=-ntyp,-1
        itortyp(i)=-itortyp(-i)
       enddo
-      write (iout,*) 'ntortyp',ntortyp
+c      write (iout,*) 'ntortyp',ntortyp
       do i=0,ntortyp-1
         do j=-ntortyp+1,ntortyp-1
           read (itorp,*,end=113,err=113) nterm(i,j,iblock),

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 9a5f88e..529224d 100644 (file)
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -65,7 +65,7 @@ C End current chain
           itype(ires_old)=ntyp1
           iterter(ires_old)=1
           ibeg=2
-          write (iout,*) "Chain ended",ires,ishift,ires_old
+c          write (iout,*) "Chain ended",ires,ishift,ires_old
           if (unres_pdb) then
             do j=1,3
               dc(j,ires)=sccor(j,iii)
@@ -102,7 +102,7 @@ C Start new residue.
               ires=ires_old
               cycle
             else if (ibeg.eq.1) then
-              write (iout,*) "BEG ires",ires
+c              write (iout,*) "BEG ires",ires
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
@@ -118,7 +118,7 @@ c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
 c Start a new chain
               ishift=-ires_old+ires-1
               ires=ires_old+1
-              write (iout,*) "New chain started",ires,ishift
+c              write (iout,*) "New chain started",ires,ishift
               ibeg=0          
             else
               ishift=ishift-(ires-ishift+ishift1-ires_old-1)
@@ -358,7 +358,7 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
         enddo
       enddo
-      write (iout,*) chain_length
+c      write (iout,*) chain_length
       if (chain_length.eq.0) chain_length=nres
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
@@ -374,7 +374,7 @@ c         enddo
 c        enddo
 c enddiagnostic       
 C makes copy of chains
-        write (iout,*) "symetr", symetr
+c        write (iout,*) "symetr", symetr
 
       if (symetr.gt.1) then
        call permut(symetr)
@@ -721,7 +721,7 @@ C End current chain
           itype(ires_old)=ntyp1
           iterter(ires_old)=1
           ibeg=2
-          write (iout,*) "Chain ended",ires,ishift,ires_old
+c          write (iout,*) "Chain ended",ires,ishift,ires_old
           if (unres_pdb) then
             do j=1,3
               dc(j,ires)=sccor(j,iii)
@@ -774,7 +774,7 @@ c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
 c Start a new chain
               ishift=-ires_old+ires-1
               ires=ires_old+1
-              write (iout,*) "New chain started",ires,ishift
+c              write (iout,*) "New chain started",ires,ishift
               ibeg=0          
             else
               ishift=ishift-(ires-ishift+ishift1-ires_old-1)
@@ -1020,7 +1020,7 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
         enddo
       enddo
 
-      write (iout,*) chain_length
+c      write (iout,*) chain_length
       if (chain_length.eq.0) chain_length=nres
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 2eb63d1..3a4981c 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -241,10 +241,10 @@ C      endif
       if ((lipbufthick*2.0d0).gt.lipthick)
      &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
       endif
-      write(iout,*) "bordliptop=",bordliptop
-      write(iout,*) "bordlipbot=",bordlipbot
-      write(iout,*) "bufliptop=",bufliptop
-      write(iout,*) "buflipbot=",buflipbot
+c      write(iout,*) "bordliptop=",bordliptop
+c      write(iout,*) "bordlipbot=",bordlipbot
+c      write(iout,*) "bufliptop=",bufliptop
+c      write(iout,*) "buflipbot=",buflipbot
 
 
       if (me.eq.king .or. .not.out1file ) 
@@ -980,7 +980,7 @@ czscore          call geom_to_var(nvar,coord_exp_zs(1,1))
 c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
         call flush(iout)
         if (constr_dist.gt.0) call read_dist_constr
-        write (iout,*) "After read_dist_constr nhpb",nhpb
+c        write (iout,*) "After read_dist_constr nhpb",nhpb
         if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
         if(me.eq.king.or..not.out1file)
      &   write (iout,*) 'Contact order:',co
@@ -1782,6 +1782,8 @@ c----------------------------------------------------------------------------
       include 'DIMENSIONS'
       include 'COMMON.MINIM'
       include 'COMMON.IOUNITS'
+      include 'COMMON.CONTROL'
+      include 'COMMON.SETUP'
       character*80 ucase
       character*320 minimcard
       call card_concat(minimcard)
@@ -1794,12 +1796,18 @@ c----------------------------------------------------------------------------
       print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
       print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
       print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
+#ifdef MPI
+      if (.not. out1file .or. me.eq.king) then
+#endif
       write (iout,'(/80(1h*)/20x,a/80(1h*))') 
      &         'Options in energy minimization:'
       write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
      & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
      & 'MinMin:',MinMin,' MinFun:',MinFun,
      & ' TolF:',TolF,' RTolF:',RTolF
+#ifdef MPI
+      endif
+#endif
       return
       end
 c----------------------------------------------------------------------------
@@ -2589,13 +2597,17 @@ c Alternative: reading from input
       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
       start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0)
       if(.not.read2sigma.and.start_from_model) then
-          write(iout,*) 'START_FROM_MODELS works only with READ2SIGMA'
+          if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) 
+     &      write(iout,*) 'START_FROM_MODELS works only with READ2SIGMA'
           start_from_model=.false.
       endif
-      if(start_from_model) write(iout,*) 'START_FROM_MODELS is ON'
+      if(start_from_model .and. (me.eq.king .or. .not. out1file))
+     &    write(iout,*) 'START_FROM_MODELS is ON'
       if(start_from_model .and. rest) then 
-        write(iout,*) 'START_FROM_MODELS is OFF'
-        write(iout,*) 'remove restart keyword from input'
+        if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+         write(iout,*) 'START_FROM_MODELS is OFF'
+         write(iout,*) 'remove restart keyword from input'
+        endif
       endif
       if (homol_nset.gt.1)then
          call card_concat(controlcard)
@@ -2619,7 +2631,7 @@ cd      call flush(iout)
       lim_odl=0
       lim_dih=0
 c
-      write(iout,*) 'nnt=',nnt,'nct=',nct
+c      write(iout,*) 'nnt=',nnt,'nct=',nct
 c
       do i = nnt,nct
         do k=1,constr_homology
@@ -2638,11 +2650,8 @@ c
       do k=1,constr_homology
 
         read(inp,'(a)') pdbfile
-c  Next stament causes error upon compilation (?)
-c       if(me.eq.king.or. .not. out1file)
-c         write (iout,'(2a)') 'PDB data will be read from file ',
-c    &   pdbfile(:ilen(pdbfile))
-         write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
+        if(me.eq.king .or. .not. out1file)
+     &    write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
      &  pdbfile(:ilen(pdbfile))
         open(ipdbin,file=pdbfile,status='old',err=33)
         goto 34
@@ -2691,7 +2700,8 @@ c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
              rescore(k,i_tmp)=rescore_tmp
              rescore2(k,i_tmp)=rescore2_tmp
              rescore3(k,i_tmp)=rescore3_tmp
-             write(iout,'(a7,i5,3f10.5,i5)') "rescore",
+             if (.not. out1file .or. me.eq.king)
+     &        write(iout,'(a7,i5,3f10.5,i5)') "rescore",
      &                      i_tmp,rescore2_tmp,rescore_tmp,
      &                                rescore3_tmp,idomain_tmp
             else