Fixed iatsc_s and iatscp_s for 1 residue (was 0 with MPI version)

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

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 62706fb..3434131 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -191,37 +191,15 @@ c      call memmon_print_usage()
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=-maxtor,maxtor
+      do i=1,maxtor
        itortyp(i)=0
-       do iblock=1,2
-       do j=-maxtor,maxtor
+       do j=1,maxtor
          do k=1,maxterm
-           v1(k,j,i,iblock)=0.0D0
-           v2(k,j,i,iblock)=0.0D0
+           v1(k,j,i)=0.0D0
+           v2(k,j,i)=0.0D0
           enddo
         enddo
-        enddo
       enddo
-      do iblock=1,2
-       do i=-maxtor,maxtor
-        do j=-maxtor,maxtor
-         do k=-maxtor,maxtor
-          do l=1,maxtermd_1
-            v1c(1,l,i,j,k,iblock)=0.0D0
-            v1s(1,l,i,j,k,iblock)=0.0D0
-            v1c(2,l,i,j,k,iblock)=0.0D0
-            v1s(2,l,i,j,k,iblock)=0.0D0
-          enddo !l
-          do l=1,maxtermd_2
-           do m=1,maxtermd_2
-            v2c(m,l,i,j,k,iblock)=0.0D0
-            v2s(m,l,i,j,k,iblock)=0.0D0
-           enddo !m
-          enddo !l
-        enddo !k
-       enddo !j
-      enddo !i
-      enddo !iblock
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -276,13 +254,9 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
-     &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
-     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
       data onelet /
-     &'z','p','k','r','h','d','e','n','q','s','t','g',
-     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
      &'S','Q','N','E','D','H','R','K','P','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
@@ -338,7 +312,7 @@ C... to deal with by current processor.
         itask_cont_from(i)=fg_rank
         itask_cont_to(i)=fg_rank
       enddo
-      lprint=.false.
+      lprint=energy_dec
       if (lprint)
      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
@@ -436,6 +410,7 @@ c            write (iout,*) 'jj=nct'
       iatsc_s=nnt
       iatsc_e=nct-1
 #endif
+      if (iatsc_s.eq.0) iatsc_s=1
 #ifdef MPI
       if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
      &   ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
@@ -568,6 +543,7 @@ cd        write (iout,*) 'i.gt.nct-iscp'
         endif 
       enddo ! i
 #endif
+      if (iatscp_s.eq.0) iatscp_s=1
       if (lprint) then
         write (iout,'(a)') 'SC-p interaction array:'
         do i=iatscp_s,iatscp_e
@@ -1401,6 +1377,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
+c      write(2,*)"hpb_partition: nhpb=",nhpb
 #ifdef MPI
       call int_bounds(nhpb,link_start,link_end)
       if (.not. out1file) 
@@ -1412,5 +1389,6 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
       return
       end