correction in tube for parallel code

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

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index bb87d16..696a931 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -121,6 +121,7 @@ crc for ifc error 118
       icsa_pdb=42
       itorkcc=43
       ithetkcc=44
+      itube=45
 C Lipidic input file for parameters range 60-79
       iliptranpar=60
 C input file for transfer sidechain and peptide group inside the
@@ -660,6 +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
@@ -755,7 +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
@@ -1000,9 +1005,15 @@ c          call flush(iout)
         call MPI_Group_free(cont_to_group,ierr)
         call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
         call MPI_Type_commit(MPI_UYZ,IERROR)
+        call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
+        call MPI_Type_commit(MPI_I50,IERROR)
         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
      &    IERROR)
         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
+         impishi=maxcontsshi*3
+        call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION,
+     &   MPI_SHI,IERROR)
+        call MPI_Type_commit(MPI_SHI,IERROR)
         call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
         call MPI_Type_commit(MPI_MU,IERROR)
         call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
@@ -1199,6 +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