correction in tube for parallel code

diff --git a/source/unres/src_MD-M/COMMON.LOCAL b/source/unres/src_MD-M/COMMON.LOCAL
index 5d1ced7..cf832c1 100644 (file)
--- a/source/unres/src_MD-M/COMMON.LOCAL
+++ b/source/unres/src_MD-M/COMMON.LOCAL
@@ -41,7 +41,7 @@ C Virtual-bond lenghts
      & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
      & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
      & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,ilip_start,
-     & ilip_end,
+     & ilip_end,itube_start,itube_end,
      & ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
      & ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
      & iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
@@ -57,6 +57,7 @@ C Virtual-bond lenghts
      & iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
      & ivec_count,iset_displ,itau_start,itau_end,
      & iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
-     & iphi_displ,iphi_count,iphi1_displ,iphi1_count,ilip_start,ilip_end
+     & iphi_displ,iphi_count,iphi1_displ,iphi1_count,
+     & ilip_start,ilip_end,itube_start,itube_end
 C Inverses of the actual virtual bond lengths
       common /invlen/ vbld_inv(maxres2)

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 51867aa..38efafa 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -671,7 +671,26 @@ c      enddo
 
 
         enddo
-      enddo 
+      enddo
+      j=1
+      i=0
+      print *,"KUPA2",gradbufc(j,i),wsc*gvdwc(j,i),
+     &                wscp*gvdwc_scp(j,i),gvdwc_scpp(j,i),
+     &                welec*gelc_long(j,i),wvdwpp*gvdwpp(j,i),
+     &                wel_loc*gel_loc_long(j,i),
+     &                wcorr*gradcorr_long(j,i),
+     &                wcorr5*gradcorr5_long(j,i),
+     &                wcorr6*gradcorr6_long(j,i),
+     &                wturn6*gcorr6_turn_long(j,i),
+     &                wstrain*ghpbc(j,i)
+     &                ,wliptran*gliptranc(j,i)
+     &                ,gradafm(j,i)
+     &                 ,welec*gshieldc(j,i)
+     &                 ,wcorr*gshieldc_ec(j,i)
+     &                 ,wturn3*gshieldc_t3(j,i)
+     &                 ,wturn4*gshieldc_t4(j,i)
+     &                 ,wel_loc*gshieldc_ll(j,i)
+     &                ,wtube*gg_tube(j,i) 
 #else
       do i=0,nct
         do j=1,3
@@ -726,7 +745,7 @@ c      call flush(iout)
 #ifdef TIMING
 c      time_allreduce=time_allreduce+MPI_Wtime()-time00
 #endif
-      do i=nnt,nres
+      do i=0,nres
         do k=1,3
           gradbufc(k,i)=0.0d0
         enddo
@@ -902,7 +921,42 @@ C          print *,gradafm(1,13),"AFM"
 
 
         enddo
-      enddo 
+      enddo
+C       i=0
+C       j=1
+C       print *,"KUPA",    gradbufc(j,i),welec*gelc(j,i),
+C     &                wel_loc*gel_loc(j,i),
+C     &                0.5d0*wscp*gvdwc_scpp(j,i),
+C     &                welec*gelc_long(j,i),wvdwpp*gvdwpp(j,i),
+C     &                wel_loc*gel_loc_long(j,i),
+C     &                wcorr*gradcorr_long(j,i),
+C     &                wcorr5*gradcorr5_long(j,i),
+C     &                wcorr6*gradcorr6_long(j,i),
+C     &                wturn6*gcorr6_turn_long(j,i),
+C     &                wbond*gradb(j,i),
+C     &                wcorr*gradcorr(j,i),
+C     &                wturn3*gcorr3_turn(j,i),
+C     &                wturn4*gcorr4_turn(j,i),
+C     &                wcorr5*gradcorr5(j,i),
+C     &                wcorr6*gradcorr6(j,i),
+C     &                wturn6*gcorr6_turn(j,i),
+C     &                wsccor*gsccorc(j,i)
+C     &               ,wscloc*gscloc(j,i)
+C     &               ,wliptran*gliptranc(j,i)
+C     &                ,gradafm(j,i)
+C     &                 +welec*gshieldc(j,i)
+C     &                 +welec*gshieldc_loc(j,i)
+C     &                 +wcorr*gshieldc_ec(j,i)
+C     &                 +wcorr*gshieldc_loc_ec(j,i)
+C     &                 +wturn3*gshieldc_t3(j,i)
+C     &                 +wturn3*gshieldc_loc_t3(j,i)
+C     &                 +wturn4*gshieldc_t4(j,i)
+C     &                 ,wturn4*gshieldc_loc_t4(j,i)
+C     &                 ,wel_loc*gshieldc_ll(j,i)
+C     &                 ,wel_loc*gshieldc_loc_ll(j,i)
+C     &                ,wtube*gg_tube(j,i)
+
+C      print *,gg_tube(1,0),"TU3" 
 #ifdef DEBUG
       write (iout,*) "gloc before adding corr"
       do i=1,4*nres
@@ -954,7 +1008,7 @@ c#undef DEBUG
         call MPI_Barrier(FG_COMM,IERR)
         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
         time00=MPI_Wtime()
-        call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
+        call MPI_Reduce(gradbufc(1,0),gradc(1,0,icg),3*nres+3,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
@@ -12096,13 +12150,14 @@ C simple Kihara potential
       include 'COMMON.SBRIDGE'
       double precision tub_r,vectube(3),enetube(maxres*2)
       Etube=0.0d0
-      do i=1,2*nres
+      do i=itube_start,itube_end
         enetube(i)=0.0d0
+        enetube(i+nres)=0.0d0
       enddo
 C first we calculate the distance from tube center
 C first sugare-phosphate group for NARES this would be peptide group 
 C for UNRES
-      do i=1,nres
+       do i=itube_start,itube_end
 C lets ommit dummy atoms for now
        if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1)) cycle
 C now calculate distance from center of tube and direction vectors
@@ -12163,7 +12218,10 @@ C now direction of gg_tube vector
         enddo
         enddo
 C basically thats all code now we split for side-chains (REMEMBER to sum up at the END)
-        do i=1,nres
+C        print *,gg_tube(1,0),"TU"
+
+
+       do i=itube_start,itube_end
 C Lets not jump over memory as we use many times iti
          iti=itype(i)
 C lets ommit dummy atoms for now
@@ -12224,8 +12282,8 @@ C now direction of gg_tube vector
           gg_tube(j,i-1)=gg_tube(j,i-1)+vectube(j)*fac
          enddo
         enddo
-        do i=1,2*nres
-          Etube=Etube+enetube(i)
+        do i=itube_start,itube_end
+          Etube=Etube+enetube(i)+enetube(i+nres)
         enddo
 C        print *,"ETUBE", etube
         return
@@ -12265,13 +12323,14 @@ C simple Kihara potential
       include 'COMMON.SBRIDGE'
       double precision tub_r,vectube(3),enetube(maxres*2)
       Etube=0.0d0
-      do i=1,2*nres
+      do i=itube_start,itube_end
         enetube(i)=0.0d0
+        enetube(i+nres)=0.0d0
       enddo
 C first we calculate the distance from tube center
 C first sugare-phosphate group for NARES this would be peptide group 
 C for UNRES
-      do i=1,nres
+       do i=itube_start,itube_end
 C lets ommit dummy atoms for now
        
        if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1)) cycle
@@ -12316,7 +12375,8 @@ C now direction of gg_tube vector
         enddo
         enddo
 C basically thats all code now we split for side-chains (REMEMBER to sum up at the END)
-        do i=1,nres
+C        print *,gg_tube(1,0),"TU"
+        do i=itube_start,itube_end
 C Lets not jump over memory as we use many times iti
          iti=itype(i)
 C lets ommit dummy atoms for now
@@ -12411,8 +12471,8 @@ C now direction of gg_tube vector
      &+ssgradtube*enetube(i+nres)/sstube
 
         enddo
-        do i=1,2*nres
-          Etube=Etube+enetube(i)
+        do i=itube_start,itube_end
+          Etube=Etube+enetube(i)+enetube(i+nres)
         enddo
 C        print *,"ETUBE", etube
         return

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index e9af07a..696a931 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -661,6 +661,10 @@ C Partition local interactions
       ibondp_end=ibondp_end+nnt
       call int_bounds(nres,ilip_start,ilip_end)
       ilip_start=ilip_start
+      ilip_end=ilip_end
+      call int_bounds(nres-1,itube_start,itube_end)
+      itube_start=itube_start
+      itube_end=itube_end     
       call int_bounds1(nres-1,ivec_start,ivec_end) 
 c      print *,"Processor",myrank,fg_rank,fg_rank1,
 c     &  " ivec_start",ivec_start," ivec_end",ivec_end
@@ -756,7 +760,7 @@ c      nlen=nres-nnt+1
         iaux=iphi1_end-iphi1_start+1
         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
      &    MPI_INTEGER,FG_COMM,IERROR)
-        do i=0,maxprocs-1
+        do i=0,max_fg_procs-1
           do j=1,maxres
             ielstart_all(j,i)=0
             ielend_all(j,i)=0
@@ -1206,6 +1210,9 @@ C      ibondp_end=nct-1
       iint_end=nres-1
       ilip_start=1
       ilip_end=nres
+      itube_start=1
+      itube_end=nres
+
 #endif
       return
       end