dalej wylaczona diagnostyka

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 70e22f4..8dde67d 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -296,6 +296,8 @@ C
       energia(17)=estr
       energia(20)=Uconst+Uconst_back
       energia(21)=esccor
+c    Here are the energies showed per procesor if the are more processors 
+c    per molecule then we sum it up in sum_energy subroutine 
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
 c      print *," Processor",myrank," left SUM_ENERGY"
@@ -387,14 +389,14 @@ cMS$ATTRIBUTES C ::  proc_proc
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+     & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+     & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
@@ -708,7 +710,7 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
+c#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -717,7 +719,7 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
+c#undef DEBUG
         do i=1,nres
          do j=1,3
           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
@@ -737,7 +739,7 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+c#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -746,7 +748,7 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
+c#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
@@ -2369,7 +2371,11 @@ c        if (i .gt. iatel_s+2) then
         enddo
 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
-          iti1 = itortyp(itype(i-1))
+          if (itype(i-1).le.ntyp) then
+            iti1 = itortyp(itype(i-1))
+          else
+            iti1=ntortyp+1
+          endif
         else
           iti1=ntortyp+1
         endif
@@ -2938,7 +2944,9 @@ cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
 
           if (energy_dec) then 
-              write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+              write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+     &'evdw1',i,j,evdwij
+     &,iteli,itelj,aaa,evdw1
               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
           endif
 
@@ -3270,6 +3278,7 @@ cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
 
           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
      &            'eelloc',i,j,eel_loc_ij
+c              write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
 
           eel_loc=eel_loc+eel_loc_ij
 C Partial derivatives in virtual-bond dihedral angles gamma
@@ -3956,8 +3965,9 @@ C Uncomment following three lines for Ca-p interactions
           endif
           evdwij=e1+e2
           evdw2=evdw2+evdwij
-          if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
-     &        'evdw2',i,j,evdwij
+          if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+     &       bad(itypj,iteli)
 C
 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
 C
@@ -4155,7 +4165,7 @@ c      dscj_inv=dsc_inv(itypj)
       cosphi=om12-om1*om2
       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
      &  +akct*deltad*deltat12
-     &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+     &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi+ebr
 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
 c     &  " deltat12",deltat12," eij",eij 
@@ -5048,7 +5058,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -5066,7 +5076,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i)))
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -5106,7 +5116,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -5148,7 +5158,8 @@ c     &   sumene4,
 c     &   dscp1,dscp2,sumene
 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
         escloc = escloc + sumene
-c        write (2,*) "i",i," escloc",sumene,escloc
+c        write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
+c     & ,zz,xx,yy
 c#define DEBUG
 #ifdef DEBUG
 C
@@ -5280,9 +5291,9 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci(k)=0.0d0
          do j=1,3
            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
-     &     *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
-     &     *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -7999,7 +8010,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC