respa cleaning (my bug) and shielding MPI and previous bug cleaning

[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 83ccf62..e9af07a 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
@@ -335,14 +336,16 @@ c-------------------------------------------------------------------------
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
-     &   "ESTR ","EVDW2_14 ","UCONST ", "      ","ESCCOR"/
+     &   "ESTR ","EVDW2_14 ","UCONST ", "      ","ESCCOR",
+     &    "ELIPTRAN", "EAFM", "ETHETCNSTR", " "/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
-     &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR"/
+     &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR",
+     &    "WLT", "WAFM", "WTHETCNSR", " "/
       data nprint_ene /20/
       data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
-     & 21,0/
+     & 21,0,22,23,24,25/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -998,9 +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)