multichain cleaning output

diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt
index a230f1e..2b18189 100644 (file)
--- a/source/cluster/wham/src-M/CMakeLists.txt
+++ b/source/cluster/wham/src-M/CMakeLists.txt
@@ -183,7 +183,7 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 #=========================================
 # Set full unres CLUSTER sources
 #=========================================
-set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} proc_proc.c)
+set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
 
 #=========================================
 # Build the binary

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 2302af9..968a9f1 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -131,7 +131,7 @@ c      write(iout,*) "TEST_ENE",constr_homology
 c      write(iout,*) "TEST_ENE",ehomology_constr
 
 
-      write (iout,*) "ft(6)",fact(6),wliptran,eliptran
+c      write (iout,*) "ft(6)",fact(6),wliptran,eliptran
 #ifdef SPLITELE
       if (shield_mode.gt.0) then
       etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2

diff --git a/source/cluster/wham/src-M/main_clust.F b/source/cluster/wham/src-M/main_clust.F
index 9835c01..3c7e430 100644 (file)
--- a/source/cluster/wham/src-M/main_clust.F
+++ b/source/cluster/wham/src-M/main_clust.F
@@ -62,6 +62,7 @@ C
 
       call initialize
       call openunits
+      call cinfo
       call parmread
       call read_control
       call molread
@@ -148,8 +149,6 @@ C
 C CALCULATE DISTANCES
 C
       call daread_ccoords(1,ncon_work)
-      write (iout,*) "AM I HERE"
-      call flush(iout)
       ind1=0
       DO I=1,NCON_work-1
         if (mod(i,100).eq.0) print *,'Calculating RMS i=',i
@@ -191,7 +190,7 @@ c          write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
 
 
 #ifdef MPI
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv"
       call MPI_Gatherv(diss_buf(1),scount_buf,MPI_REAL,diss(1),
      &     scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
       if (me.eq.master) then

diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F
index 4e5632e..1ce5ba9 100644 (file)
--- a/source/cluster/wham/src-M/probabl.F
+++ b/source/cluster/wham/src-M/probabl.F
@@ -90,8 +90,8 @@ C#define DEBUG
                 fT(l)=1.12692801104297249644d0/
      &             dlog(dexp(quotl)+dexp(-quotl))
               enddo
-              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
-              call flush(iout)
+c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
+c              call flush(iout)
 #if defined(FUNCTH)
               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
      &                  320.0d0
@@ -117,7 +117,7 @@ C#define DEBUG
         ii=i
 #endif
 C        write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
-        call flush(iout)
+c        call flush(iout)
         if (ib.eq.1) then
           do j=1,nres
             do k=1,3
@@ -148,15 +148,13 @@ C          call flush(iout)
           totfree_buf(i)=totfree(i)
 c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
 c          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
-          call enerprint(energia(0),fT)
+c          call enerprint(energia(0),fT)
 c          call pdbout(totfree(i),16,i)
-#define DEBUG
 #ifdef DEBUG
           write (iout,*) i," energia",(energia(j),j=0,max_ene)
           write (iout,*) "etot", etot
           write (iout,*) "ft(6)", ft(6)
 #endif
-#undef DEBUG
           do k=1,max_ene
             enetb(k,i)=energia(k)
           enddo
@@ -247,24 +245,24 @@ c      scount_buf2=scount(0)
 c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 
 #ifdef MPI
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
       call MPI_Gatherv(Fdimless_buf(1),scount(me),
      & MPI_REAL,Fdimless(1),
      & scount(0),idispl(0),MPI_REAL,Master,
      & MPI_COMM_WORLD, IERROR)
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
       call MPI_Gatherv(totfree_buf(1),scount(me),
      & MPI_DOUBLE_PRECISION,totfree(1),
      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
      & MPI_COMM_WORLD, IERROR)
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
       call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
      & MPI_DOUBLE_PRECISION,entfac(1),
      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
      & MPI_COMM_WORLD, IERROR)
-      WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
+c      WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
       if (me.eq.Master) then
-      WRITE (iout,*) "me.eq.Master"
+c      WRITE (iout,*) "me.eq.Master"
 #endif
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
@@ -272,16 +270,16 @@ c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 c          write (iout,*) i,fdimless(i)
         enddo
 #endif
-      WRITE (iout,*) "Wchodze do call mysort1"
+c      WRITE (iout,*) "Wchodze do call mysort1"
         call mysort1(ncon,Fdimless,list_conf)
-      WRITE (iout,*) "Wychodze z call mysort1"
-C#ifdef DEBUG
+c      WRITE (iout,*) "Wychodze z call mysort1"
+#ifdef DEBUG
         write (iout,*) "The FDIMLESS array after sorting"
         do i=1,ncon
           write (iout,*) i,list_conf(i),fdimless(i)
         enddo
-c#endif
-      WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
+#endif
+c      WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
         do i=1,ncon
           totfree(i)=fdimless(i)
         enddo
@@ -296,13 +294,13 @@ c        write (iout,*) "qfree",qfree
         write (iout,*) "ncon", ncon,maxstr_proc
         do i=1,min0(ncon,maxstr_proc)-1 
           sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree 
-C#ifdef DEBUG
+#ifdef DEBUG
           write (iout,*) "tu szukaj ponizej 7"
           write (iout,*) i,ib,beta_h(ib),
      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
      &     totfree(list_conf(i)),
      &     -entfac(list_conf(i)),fdimless(i),sumprob
-C#endif
+#endif
           if (sumprob.gt.prob_limit) goto 122
 c          if (sumprob.gt.1.00d0) goto 122
           nlist=nlist+1

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index 55f52e3..6f8920a 100644 (file)
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -212,6 +212,7 @@ c          call flush(iout)
                enddo
              enddo
           else
+            itmp=0
 #if (defined(AIX) && !defined(JUBL))
             call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret)
             if (iret.eq.0) goto 101
@@ -686,7 +687,7 @@ c     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
 #endif
 C#undef DEBUG
       enddo
-      write (iout,*) "just before leave"
+c      write (iout,*) "just before leave"
       call flush(iout)
       return
       end

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index a3feaa5..9e80118 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -168,8 +168,7 @@ C
 C Read weights of the subsequent energy terms.
       call card_concat(weightcard)
       write(iout,*) weightcard
-C      call reada(weightcard,'WSC',wsc,1.0d0)
-      write(iout,*) wsc
+      call reada(weightcard,'WSC',wsc,1.0d0)
       call reada(weightcard,'WLONG',wsc,wsc)
       call reada(weightcard,'WSCP',wscp,1.0d0)
       call reada(weightcard,'WELEC',welec,1.0D0)

diff --git a/source/cluster/wham/src-M/work_partition.F b/source/cluster/wham/src-M/work_partition.F
index ba87bd2..f29b01f 100644 (file)
--- a/source/cluster/wham/src-M/work_partition.F
+++ b/source/cluster/wham/src-M/work_partition.F
@@ -80,7 +80,7 @@ C     &        "Processor",i," indstart",indstart(i),
 C     &        " indend",indend(i)," count",scount(i)
 C         enddo
       endif 
-      write(iout,*) "just before leave"
+c      write(iout,*) "just before leave"
       return
       end
 #endif

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index aa1a6d3..ae11faf 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -1700,11 +1700,11 @@ c         call chainbuild_cart
      &   "Time step reduced to",d_time,
      &   " because of too large initial acceleration."
       endif
-C      if(me.eq.king.or..not.out1file)then 
-C       write(iout,*) "Potential energy and its components"
-C       call enerprint(potEcomp)
+      if(me.eq.king.or..not.out1file)then 
+       write(iout,*) "Potential energy and its components"
+       call enerprint(potEcomp)
 c       write(iout,*) (potEcomp(i),i=0,n_ene)
-C      endif
+      endif
       potE=potEcomp(0)-potEcomp(20)
       totE=EK+potE
       itime=0

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index 5731d5a..e50438e 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -287,7 +287,7 @@ crc overlap test
 #endif
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
-      if (iretcode.ne.4) call check_ecartint
+      if (minim .and. iretcode.ne.4) call check_ecartint
       return
       end
 c---------------------------------------------------------------------------

diff --git a/source/wham/src-M/cxread.F b/source/wham/src-M/cxread.F
index c4cc7bb..c0319f6 100644 (file)
--- a/source/wham/src-M/cxread.F
+++ b/source/wham/src-M/cxread.F
@@ -5,6 +5,7 @@
       include 'DIMENSIONS.FREE'
       integer MaxTraj
       parameter (MaxTraj=2050)
+      include 'COMMON.CONTROL'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
       include 'COMMON.NAMES'

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index a0b80a5..2c40d28 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -189,11 +189,9 @@ c detecting NaNQ
 #ifdef MPL
 c     endif
 #endif
-#define DEBUG
 #ifdef DEBUG
       call enerprint(energia,fact)
 #endif
-#undef DEBUG
       if (calc_grad) then
 C
 C Sum up the components of the Cartesian gradient.

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index eb007cd..963212c 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -364,7 +364,7 @@ C
       do i=-ntyp1,-1
         ithetyp(i)=-ithetyp(-i)
       enddo
-      write (iout,*) "tu dochodze"
+c      write (iout,*) "tu dochodze"
       do iblock=1,2
       do i=-maxthetyp,maxthetyp
         do j=-maxthetyp,maxthetyp
@@ -399,7 +399,7 @@ C      write (iout,*) "KURWA1"
         do j=-nthetyp,nthetyp
           do k=-nthetyp,nthetyp
             read (ithep,'(6a)') res1
-            write(iout,*) res1,i,j,k
+c            write(iout,*) res1,i,j,k
             read (ithep,*) aa0thet(i,j,k,iblock)
             read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
@@ -821,7 +821,7 @@ cc maxinter is maximum interaction sites
         do j=1,nsccortyp
           read (isccor,*)
      &nterm_sccor(i,j),nlor_sccor(i,j)
-          write (iout,*) nterm_sccor(i,j)
+c          write (iout,*) nterm_sccor(i,j)
           v0ijsccor=0.0d0
           v0ijsccor1=0.0d0
           v0ijsccor2=0.0d0
@@ -830,8 +830,8 @@ cc maxinter is maximum interaction sites
           nterm_sccor(-i,j)=nterm_sccor(i,j)
           nterm_sccor(-i,-j)=nterm_sccor(i,j)
           nterm_sccor(i,-j)=nterm_sccor(i,j)
-          write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j),
-     &    nterm_sccor(-i,-j),nterm_sccor(i,-j)
+c          write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j),
+c     &    nterm_sccor(-i,-j),nterm_sccor(i,-j)
           do k=1,nterm_sccor(i,j)
             read (isccor,*) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)

diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f
index 8e0b88a..e14e115 100644 (file)
--- a/source/wham/src-M/rmscalc.f
+++ b/source/wham/src-M/rmscalc.f
@@ -161,7 +161,7 @@ c-------------------------------------------------------------------------
 C      write (iout,*) "tu2", nres,nsup
       noverlap=nres
       if (nres.gt.nsup) noverlap=nsup
-      write (iout,*) "tu3,",noverlap
+c      write (iout,*) "tu3,",noverlap
       do i=1,symetr
        nperm=nperm*i
       enddo