working cluser DEBUG OFF

diff --git a/source/cluster/wham/src-M/COMMON.SHIELD b/source/cluster/wham/src-M/COMMON.SHIELD
new file mode 100644 (file)
index 0000000..1f96c94
--- /dev/null
+++ b/source/cluster/wham/src-M/COMMON.SHIELD
@@ -0,0 +1,14 @@
+       double precision VSolvSphere,VSolvSphere_div,long_r_sidechain,
+     & short_r_sidechain,fac_shield,grad_shield_side,grad_shield,
+     & buff_shield,wshield,grad_shield_loc            
+       integer  ishield_list,shield_list,ees0plist
+       common /shield/ VSolvSphere,VSolvSphere_div,buff_shield,
+     & long_r_sidechain(ntyp),
+     & short_r_sidechain(ntyp),fac_shield(maxres),wshield,
+     & grad_shield_side(3,maxcont,-1:maxres),grad_shield(3,-1:maxres),
+     &  grad_shield_loc(3,maxcont,-1:maxres),
+     & ishield_list(maxres),shield_list(maxcont,maxres),
+     & ees0plist(maxcont,maxres)
+
+
+       

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 8203cc4..6d5ec5a 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -50,7 +50,7 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   106 continue
-      write(iout,*) "shield_mode",shield_mode,ethetacnstr 
+C      write(iout,*) "shield_mode",shield_mode,ethetacnstr 
       if (shield_mode.eq.1) then
        call set_shield_fac
       else if  (shield_mode.eq.2) then
@@ -111,7 +111,7 @@ c         print *,ecorr,ecorr5,ecorr6,eturn6
       if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
       endif
-      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
+C      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
 #ifdef SPLITELE
       if (shield_mode.gt.0) then
       etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
@@ -878,7 +878,7 @@ C
       integer icant
       external icant
       integer xshift,yshift,zshift
-      logical energy_dec /.true./
+      logical energy_dec /.false./
 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
@@ -1046,6 +1046,7 @@ c     &         aux*e2/eps(itypi,itypj)
 c            if (lprn) then
             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+#ifdef DEBUG
             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
      &        restyp(itypi),i,restyp(itypj),j,
      &        epsi,sigm,chi1,chi2,chip1,chip2,
@@ -1053,6 +1054,7 @@ c            if (lprn) then
      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
      &        evdwij
              write (iout,*) "pratial sum", evdw,evdw_t
+#endif
 c            endif
             if (calc_grad) then
 C Calculate gradient components.
@@ -2141,6 +2143,12 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           if (shield_mode.gt.0) then
 C          fac_shield(i)=0.4
 C          fac_shield(j)=0.6
+C#define DEBUG
+#ifdef DEBUG
+          write(iout,*) "ees_compon",i,j,el1,el2,
+     &    fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
           el1=el1*fac_shield(i)**2*fac_shield(j)**2
           el2=el2*fac_shield(i)**2*fac_shield(j)**2
           eesij=(el1+el2)
@@ -2928,6 +2936,7 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
       include 'COMMON.SHIELD'
+      include 'COMMON.CONTROL'
 
       dimension ggg(3)
       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),

diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F
index ec3fbff..8d9ac48 100644 (file)
--- a/source/cluster/wham/src-M/probabl.F
+++ b/source/cluster/wham/src-M/probabl.F
@@ -42,8 +42,8 @@ c      enddo
       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
       call daread_ccoords(indstart(me),indend(me))
 #endif
-      write (iout,*) "ncon",ncon
-      call flush(iout)
+C      write (iout,*) "ncon",ncon
+C      call flush(iout)
       temper=1.0d0/(beta_h(ib)*1.987D-3)
 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
@@ -55,7 +55,7 @@ c        quotl=quotl*quot
 c        kfacl=kfacl*kfac
 c        fT(l)=kfacl/(kfacl-1.0d0+quotl)
 c      enddo
-#define DEBUG
+C#define DEBUG
             if (rescale_mode.eq.1) then
               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
               quotl=1.0d0
@@ -116,33 +116,33 @@ c      enddo
       do i=1,ncon
         ii=i
 #endif
-        write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
+C        write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
         call flush(iout)
         if (ib.eq.1) then
           do j=1,nres
             do k=1,3
               c(k,j)=allcart(k,j,i)
               c(k,j+nres)=allcart(k,j+nres,i)
-              write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
-     &        c(k,j+nres),allcart(k,j+nres,i)
+C              write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
+C     &        c(k,j+nres),allcart(k,j+nres,i)
             enddo
           enddo
-          write(iout,*) "out of j loop"
-          call flush(iout)
+C          write(iout,*) "out of j loop"
+C          call flush(iout)
           do k=1,3
             c(k,nres+1)=c(k,1)
             c(k,nres+nres)=c(k,nres)
           enddo
-          write(iout,*) "after nres+nres",nss_all(i)
-          call flush(iout)
+C          write(iout,*) "after nres+nres",nss_all(i)
+C          call flush(iout)
           nss=nss_all(i)
           do j=1,nss
             ihpb(j)=ihpb_all(j,i)
             jhpb(j)=jhpb_all(j,i)
           enddo 
           call int_from_cart1(.false.)
-          write(iout,*) "before etotal"
-          call flush(iout)
+C          write(iout,*) "before etotal"
+C          call flush(iout)
           call etotal(energia(0),fT)
           totfree(i)=energia(0)         
           totfree_buf(i)=totfree(i)
@@ -150,11 +150,13 @@ 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)
 c          call enerprint(energia(0),fT)
 c          call pdbout(totfree(i),16,i)
+C#define DEBUG
 #ifdef DEBUG
-          write (iout,*) i," energia",(energia(j),j=0,19)
+          write (iout,*) i," energia",(energia(j),j=0,max_ene)
           write (iout,*) "etot", etot
           write (iout,*) "ft(6)", ft(6)
 #endif
+C#undef DEBUG
           do k=1,max_ene
             enetb(k,i)=energia(k)
           enddo

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index ac11ac0..56962d9 100644 (file)
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -283,7 +283,7 @@ c            write (iout,*) "nss",nss
               enddo
             enddo
           endif
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
           write (iout,'(5hREAD ,i5,3f15.4,i10)') 
      &     jj+1,energy(jj+1),entfac(jj+1),
@@ -293,7 +293,7 @@ c            write (iout,*) "nss",nss
           write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
           call flush(iout)
 #endif
-#undef DEBUG
+C#undef DEBUG
           call add_new_cconf(jjj,jj,jj_old,icount,Next)
         enddo
   101   continue
@@ -646,7 +646,7 @@ c------------------------------------------------------------------------------
 c
 c Read conformations off a DA scratchfile.
 c
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
       write (iout,*) "DAREAD_COORDS"
       write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
@@ -683,7 +683,7 @@ c     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
      &    jhpb_all(i,ij),i=1,nss)
         call flush(iout)
 #endif
-#undef DEBUG
+C#undef DEBUG
       enddo
       write (iout,*) "just before leave"
       call flush(iout)

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index dcd4d23..730500e 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -224,11 +224,11 @@ c detecting NaNQ
 #ifdef MPL
 c     endif
 #endif
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
       call enerprint(energia,fact)
 #endif
-#undef DEBUG
+C#undef DEBUG
       if (calc_grad) then
 C
 C Sum up the components of the Cartesian gradient.
@@ -1075,9 +1075,9 @@ C lipbufthick is thickenes of lipid buffore
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
 C       if (aa.ne.aa_aq(itypi,itypj)) then
        
-      write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
-     & bb_aq(itypi,itypj)-bb,
-     & sslipi,sslipj
+C      write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
+C     & bb_aq(itypi,itypj)-bb,
+C     & sslipi,sslipj
 C         endif
 
 C        write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
@@ -1162,7 +1162,7 @@ c     &         aux*e2/eps(itypi,itypj)
 c            if (lprn) then
             sigm=dabs(aa/bb)**(1.0D0/6.0D0)
             epsi=bb**2/aa
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
      &        restyp(itypi),i,restyp(itypj),j,
@@ -1172,7 +1172,7 @@ c            if (lprn) then
      &        evdwij
              write (iout,*) "partial sum", evdw, evdw_t
 #endif
-#undef DEBUG
+C#undef DEBUG
 c            endif
             if (calc_grad) then
 C Calculate gradient components.
@@ -2273,6 +2273,12 @@ c          write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
           if (shield_mode.gt.0) then
+C#define DEBUG
+#ifdef DEBUG
+          write(iout,*) "ees_compon",i,j,el1,el2,
+     &    fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
 C          fac_shield(i)=0.4
 C          fac_shield(j)=0.6
           el1=el1*fac_shield(i)**2*fac_shield(j)**2

diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index 1d27235..f77a245 100644 (file)
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -114,7 +114,7 @@ c      parameter (MaxHdim=200000)
       do t=0,MaxN
         htot(t)=0
       enddo
-#define DEBUG
+C#define DEBUG
 #ifdef MPI
       do i=1,scount(me1)
 #else
@@ -1286,5 +1286,5 @@ C     &            +ftprim(6)*evdw_t
 #endif
 
       return
-#undef DEBUG
+C#undef DEBUG
       end