Warnig Debug ON

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index c841df2..7626334 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -1267,13 +1267,13 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
 c energy surface of diethyl disulfide.
 c A. Liwo and U. Kozlowska, 11/24/03
 c
-      D0CM = 3.78d0
-      AKCM = 15.1d0
-      AKTH = 11.0d0
-      AKCT = 12.0d0
-      V1SS =-1.08d0
-      V2SS = 7.61d0
-      V3SS = 13.7d0
+C      D0CM = 3.78d0
+C      AKCM = 15.1d0
+C      AKTH = 11.0d0
+C      AKCT = 12.0d0
+C      V1SS =-1.08d0
+C      V2SS = 7.61d0
+C      V3SS = 13.7d0
 c      akcm=0.0d0
 c      akth=0.0d0
 c      akct=0.0d0
@@ -1281,14 +1281,14 @@ c      v1ss=0.0d0
 c      v2ss=0.0d0
 c      v3ss=0.0d0
       
-      if(me.eq.king) then
-      write (iout,'(/a)') "Disulfide bridge parameters:"
-      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
-      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
-      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
-      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
-     &  ' v3ss:',v3ss
-      endif
+C      if(me.eq.king) then
+C      write (iout,'(/a)') "Disulfide bridge parameters:"
+C      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+C      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+C      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+C      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+C     &  ' v3ss:',v3ss
+C      endif
       return
   111 write (iout,*) "Error reading bending energy parameters."
       goto 999

diff --git a/source/wham/src-M/DIMENSIONS.ZSCOPT b/source/wham/src-M/DIMENSIONS.ZSCOPT
index 2f5ee76..cfc74a4 100644 (file)
--- a/source/wham/src-M/DIMENSIONS.ZSCOPT
+++ b/source/wham/src-M/DIMENSIONS.ZSCOPT
@@ -25,7 +25,7 @@ c Maximum number of grid points in energy map evaluation
       parameter (max_x=200,max_y=200,max_minim=1000)
 c Maximum number of processors
       integer MaxProcs
-      parameter (MaxProcs = 2048)
+      parameter (MaxProcs = 128)
 c Maximum number of optimizable parameters
       integer max_paropt
       parameter (max_paropt=500)

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index eb9043d..e4a2a9e 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -831,8 +831,8 @@ C              write(iout,*) 'k=',k
 C call the energy function that removes the artifical triple disulfide
 C bond the soubroutine is located in ssMD.F
               evdw=evdw+evdwij
-C              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C     &                        'evdw',i,j,evdwij,'tss'
+             write (iout,'(a6,2i5,0pf7.3,a3)')
+     &                        'evdw',i,j,evdwij,'tss'
               endif!dyn_ss_mask(k)
              enddo! k
             ELSE
@@ -4658,6 +4658,7 @@ c   3 = SC...Ca...Ca...SCi
            esccor=esccor+v1ij*cosphi+v2ij*sinphi
            gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
          enddo
+      write (iout,*)"EBACK_SC_COR",esccor,i
 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
 c     & nterm_sccor(isccori,isccori1),isccori,isccori1
 c        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci

diff --git a/source/wham/src-M/include_unres/COMMON.LOCAL b/source/wham/src-M/include_unres/COMMON.LOCAL
index 748e26a..3e68e82 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.LOCAL
+++ b/source/wham/src-M/include_unres/COMMON.LOCAL
@@ -9,12 +9,12 @@ C Parameters of the virtual-bond-angle probability distribution
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
      &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
-     &d sc0(ntyp1),
+     &dsc0(ntyp1),
      &    nlob(ntyp1)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
      & ithetyp(-ntyp1:ntyp1),nntheterm
-      double precision aa0thet(-maxthetyp1:maxthetyp1,
+      common /theta_abinitio/ aa0thet(-maxthetyp1:maxthetyp1,
      &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
      & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
      &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
@@ -29,11 +29,13 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending
      & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
      &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
      & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
-     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2)
-      common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
-     &  ffthet,
-     &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2),
+     &  ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
      &  ndouble,nntheterm
+
+        double precision aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+     &  ffthet,
+     &  ggthet
 C Virtual-bond lenghts
       double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
       integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,

diff --git a/source/wham/src-M/include_unres/COMMON.SBRIDGE b/source/wham/src-M/include_unres/COMMON.SBRIDGE
index 1380548..8222ff7 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.SBRIDGE
+++ b/source/wham/src-M/include_unres/COMMON.SBRIDGE
@@ -14,5 +14,6 @@
       logical dyn_ss,dyn_ss_mask
       common /dyn_ssbond/ dtriss,atriss,btriss,ctriss,Ht,
      &  dyn_ssbond_ij(maxres,maxres),
-     &  idssb(maxdim),jdssb(maxdim),
+     &  idssb(maxdim),jdssb(maxdim)
+      common /dyn_ss_logic/
      &  dyn_ss,dyn_ss_mask(maxres)

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 750f03e..87be54f 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -35,6 +35,7 @@ C
       character*16 key
       integer iparm
       double precision ip,mp
+      character*6 res1
 C      write (iout,*) "KURWA"
 C
 C Body
@@ -56,14 +57,14 @@ C Assign virtual-bond length
 
       write (iout,*) "iparm",iparm," myparm",myparm
 c If reading not own parameters, skip assignment
-      call reada(weightcard,"D0CM",d0cm,3.78d0)
-      call reada(weightcard,"AKCM",akcm,15.1d0)
-      call reada(weightcard,"AKTH",akth,11.0d0)
-      call reada(weightcard,"AKCT",akct,12.0d0)
-      call reada(weightcard,"V1SS",v1ss,-1.08d0)
-      call reada(weightcard,"V2SS",v2ss,7.61d0)
-      call reada(weightcard,"V3SS",v3ss,13.7d0)
-      call reada(weightcard,"EBR",ebr,-5.50D0)
+      call reada(controlcard,"D0CM",d0cm,3.78d0)
+      call reada(controlcard,"AKCM",akcm,15.1d0)
+      call reada(controlcard,"AKTH",akth,11.0d0)
+      call reada(controlcard,"AKCT",akct,12.0d0)
+      call reada(controlcard,"V1SS",v1ss,-1.08d0)
+      call reada(controlcard,"V2SS",v2ss,7.61d0)
+      call reada(controlcard,"V3SS",v3ss,13.7d0)
+      call reada(controlcard,"EBR",ebr,-5.50D0)
       call reada(controlcard,"DTRISS",dtriss,1.0D0)
       call reada(controlcard,"ATRISS",atriss,0.3D0)
       call reada(controlcard,"BTRISS",btriss,0.02D0)
@@ -351,7 +352,7 @@ C
 C Read the parameters of Utheta determined from ab initio surfaces
 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
-c      write (iout,*) "tu dochodze"
+      write (iout,*) "tu dochodze"
       read (ithep,*) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
@@ -359,7 +360,7 @@ c      write (iout,*) "tu dochodze"
       do i=-ntyp1,-1
         ithetyp(i)=-ithetyp(-i)
       enddo
-c      write (iout,*) "tu dochodze"
+      write (iout,*) "tu dochodze"
       do iblock=1,2
       do i=-maxthetyp,maxthetyp
         do j=-maxthetyp,maxthetyp
@@ -388,11 +389,13 @@ c      write (iout,*) "tu dochodze"
         enddo
       enddo
       enddo
+      write (iout,*) "KURWA1"
       do iblock=1,2
       do i=0,nthetyp
         do j=-nthetyp,nthetyp
           do k=-nthetyp,nthetyp
             read (ithep,'(6a)') res1
+            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,*)
@@ -410,6 +413,7 @@ c      write (iout,*) "tu dochodze"
           enddo
         enddo
       enddo
+       write(iout,*) "KURWA1.1"
 C
 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 C coefficients of theta-and-gamma-dependent terms are zero.
@@ -429,6 +433,7 @@ C
         aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
       enddo
+       write(iout,*) "KURWA1.5"
 C Substitution for D aminoacids from symmetry.
       do iblock=1,2
       do i=-nthetyp,0
@@ -507,7 +512,7 @@ C
       call flush(iout)
       endif
 #endif
-
+      write(iout,*) 'KURWA2'
 #ifdef CRYST_SC
 C
 C Read the parameters of the probability distribution/energy expression
@@ -615,6 +620,7 @@ C
       enddo
 #endif
       close(irotam)
+      write (iout,*) 'KURWAKURWA'
 #ifdef CRYST_TOR
 C
 C Read torsional parameters in old format
@@ -1265,10 +1271,10 @@ C      AKCT = 12.0d0
 C      V1SS =-1.08d0
 C      V2SS = 7.61d0
 C      V3SS = 13.7d0
-
+      write (iout,*) dyn_ss,'dyndyn'
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
-C        write(iout,*) akcm,whpb,wsc,'KURWA'
+        write(iout,*) akcm,whpb,wsc,'KURWA'
         Ht=Ht/wsc-0.25*eps(1,1)
 
         akcm=akcm*whpb/wsc