X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=d4e20927140e9965fd8b3aeac6c505596b58e9f4;hb=7675ab8ec26554f2fd3f2e7e427b177254872a45;hp=a0c2f843547cad9af841c3ae3d179e58508d72e9;hpb=e85035720a1bc8328949e1c2730d8b229304851c;p=unres.git

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 a0c2f84..d4e2092 100644
--- 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
@@ -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
@@ -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