X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcontrol.F90;h=06dfe8c87c77b30407b11c30495f91a1fe57fd2a;hb=bc23440fbe68672d430f71f22f46b11265f003db;hp=f7cba30494321cad52ae54f8804a5f7c9b0b8ecd;hpb=78a85084d48c9566ee9151008694053d3f930739;p=unres4.git

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index f7cba30..06dfe8c 100644
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -148,6 +148,7 @@
 !
 ! The following is just to define auxiliary variables used in angle conversion
 !
+!      ifirstrun=0
       pi=4.0D0*datan(1.0D0)
       dwapi=2.0D0*pi
       dwapi3=dwapi/3.0D0
@@ -246,6 +247,7 @@
       itube=61
 !     IONS
       iion=401
+      iionnucl=402
 #if defined(WHAM_RUN) || defined(CLUSTER)
 !
 ! setting the mpi variables for WHAM
@@ -512,7 +514,7 @@
             ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
             my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
             ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
-            my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl
+            my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
 !      integer,dimension(5) :: nct_molec,nnt_molec
 !el      allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
 !el      allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
@@ -563,6 +565,7 @@
       iatsc_s=0
       iatsc_e=0
 #endif
+        if(.not.allocated(ielstart_all)) then
 !el       common /przechowalnia/
       allocate(iturn3_start_all(0:nfgtasks))
       allocate(iturn3_end_all(0:nfgtasks))
@@ -578,6 +581,7 @@
       allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
       allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
 !el----------
+      endif
 !      lprint=.false.
         print *,"NCT",nct_molec(1),nct
       do i=1,nres !el	!maxres
@@ -1383,6 +1387,16 @@
         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
           IERROR)
         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
+        call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
+        call MPI_Type_commit(MPI_I50,IERROR)
+        call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
+        call MPI_Type_commit(MPI_D50,IERROR)
+
+         impishi=maxcontsshi*3
+!        call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
+!        MPI_SHI,IERROR)
+!        call MPI_Type_commit(MPI_SHI,IERROR)
+!        print *,MPI_SHI,"MPI_SHI",MPI_D50
         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)
@@ -2392,5 +2406,48 @@
       end subroutine print_detailed_timing
 #endif
 !-----------------------------------------------------------------------------
+      subroutine homology_partition
+      implicit none
+!      include 'DIMENSIONS'
+!#ifdef MPI
+!      include 'mpif.h'
+!#endif
+!      include 'COMMON.SBRIDGE'
+!      include 'COMMON.IOUNITS'
+!      include 'COMMON.SETUP'
+!      include 'COMMON.CONTROL'
+!      include 'COMMON.INTERACT'
+!      include 'COMMON.HOMOLOGY'
+!d      write(iout,*)"homology_partition: lim_odl=",lim_odl,
+!d     &   " lim_dih",lim_dih
+#ifdef MPI
+      if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
+      call int_bounds(lim_odl,link_start_homo,link_end_homo)
+      call int_bounds(lim_dih,idihconstr_start_homo, &
+       idihconstr_end_homo)
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
+      if (me.eq.king .or. .not. out1file)&
+       write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
+       ' absolute rank',MyRank,&
+       ' lim_odl',lim_odl,' link_start=',link_start_homo,&
+       ' link_end',link_end_homo,' lim_dih',lim_dih,&
+       ' idihconstr_start_homo',idihconstr_start_homo,&
+       ' idihconstr_end_homo',idihconstr_end_homo
+#else
+      write (iout,*) "Not MPI"
+      link_start_homo=1
+      link_end_homo=lim_odl
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
+      write (iout,*) &
+       ' lim_odl',lim_odl,' link_start=',link_start_homo, &
+       ' link_end',link_end_homo,' lim_dih',lim_dih,&
+       ' idihconstr_start_homo',idihconstr_start_homo,&
+       ' idihconstr_end_homo',idihconstr_end_homo
+#endif
+      return
+      end subroutine homology_partition
+
 !-----------------------------------------------------------------------------
       end module control