From: Cezary Czaplewski Date: Mon, 4 Jul 2016 17:31:25 +0000 (+0200) Subject: multichain debug print removed (no fort.2 file) X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=521da06f10d6c2f5352532b965f605bd0826f720;p=unres.git 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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