X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=e9af07ae69672bdb0d59d14b4bf320be42e13a44;hb=3054e5f25dc4adf1fbe8476f0fb3677ccaa81129;hp=bb87d16379738ef6794daba6b8ea1d646357ec51;hpb=dc7deba07f8e1f5bc5eb8e6e2fb433c3636c7782;p=unres.git

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index bb87d16..e9af07a 100644
--- 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
@@ -1000,9 +1001,15 @@ 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)