NEWCORR5D working with 15k, work and iwork in random_vel might need testing

[unres4.git] / source / unres / control.F90

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index d6293ba..516a8d7 100644 (file)
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -523,7 +523,7 @@
             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,impishi
-       integer,dimension(nres,nres) :: remmat
+       integer(kind=1),dimension(:,:),allocatable :: remmat
 !      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)
@@ -531,6 +531,7 @@
 !... Determine the numbers of start and end SC-SC interaction
 !... to deal with by current processor.
 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
+      print *,"in spliting contacts"
       do i=0,nfgtasks-1
         itask_cont_from(i)=fg_rank
         itask_cont_to(i)=fg_rank
@@ -538,6 +539,7 @@
       lprint=energy_dec
       itmp=0
       do i=1,5
+       print *,i,nres_molec(i)
        if (nres_molec(i).eq.0) cycle
       itmp=itmp+nres_molec(i)
       if (itype(itmp,i).eq.ntyp1_molec(i)) then
@@ -556,6 +558,7 @@
       nnt_molec(i)=itmp+1
       endif
       enddo
+!      if (.not.allocated(nres_molec)) print *,"WHATS WRONG"
       print *,"nres_molec",nres_molec(:)
       print *,"nnt_molec",nnt_molec(:)
       print *,"nct_molec",nct_molec(:)
@@ -1090,6 +1093,8 @@
        ilipang_end=itmp+nres_molec(4)-1
 !      create LJ LIST MAXIMUM
 !      Eliminate branching from list
+       if(.not.allocated(remmat))&
+        allocate(remmat(itmp+1:nres_molec(4)+itmp,itmp+1:nres_molec(4)+itmp))
           remmat=0
        do i=1+itmp,nres_molec(4)-1+itmp
         if (itype(i,4).eq.12) ibra=i
@@ -1302,6 +1307,7 @@
 !        write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
 !     &     " iatel_e",iatel_e
 !        call flush(iout)
+#ifndef NEWCORR
         nat_sent=0
         do i=iatel_s,iatel_e
 !          write (iout,*) "i",i," ielstart",ielstart(i),
@@ -1317,6 +1323,7 @@
             iat_sent(nat_sent)=i
           endif
         enddo
+#endif
         if (lprint) then
         write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
          " ntask_cont_to",ntask_cont_to
@@ -1325,12 +1332,14 @@
         write (iout,*) "itask_cont_to",&
           (itask_cont_to(i),i=1,ntask_cont_to)
         call flush(iout)
+#ifndef NEWCORR
         write (iout,*) "iint_sent"
         do i=1,nat_sent
           ii=iat_sent(i)
           write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
             j=ielstart(ii),ielend(ii))
         enddo
+#endif
         write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
           " iturn3_end",iturn3_end
         write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
@@ -1424,6 +1433,7 @@
           itask_cont_from(0),CONT_FROM_GROUP,IERR)
         call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
           CONT_TO_GROUP,IERR)
+#ifndef NEWCORR
         do i=1,nat_sent
           ii=iat_sent(i)
           iaux=4*(ielend(ii)-ielstart(ii)+1)
@@ -1434,6 +1444,7 @@
 !          write (iout,*) "Ranks translated i=",i
 !          call flush(iout)
         enddo
+#endif
         iaux=4*(iturn3_end-iturn3_start+1)
           if (iaux.lt.0) iaux=0
         call MPI_Group_translate_ranks(fg_group,iaux,&
@@ -1445,6 +1456,8 @@
            iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
            iturn4_sent_local(1,iturn4_start),IERR)
         if (lprint) then
+#ifndef NEWCORR
+
         write (iout,*) "iint_sent_local"
         do i=1,nat_sent
           ii=iat_sent(i)
@@ -1452,6 +1465,7 @@
             j=ielstart(ii),ielend(ii))
           call flush(iout)
         enddo
+#endif
         if (iturn3_end.gt.0) then
         write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
           " iturn3_end",iturn3_end