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

diff --git a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe
index 932579c..dce675c 100755 (executable)
Binary files a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe differ

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index 8099588..c31777f 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/git-daemon-export-ok b/git-daemon-export-ok
deleted file mode 100644 (file)
index e69de29..0000000

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 784fd35..b781a75 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -308,7 +308,7 @@ 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
@@ -406,6 +406,7 @@ 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
@@ -538,6 +539,7 @@ 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

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index ec978e7..3434131 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -312,7 +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
@@ -410,6 +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
@@ -542,6 +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