REMD with HOMOL_NSET>1 and single weight for all homology restraints

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

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 9301122..ed655a8 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -59,7 +59,7 @@ cdeb      imin_itime_old=0
       endif
       mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst"
 
-cd      print *,'MREMD',nodes
+cd      print *,'MREMD',nodes,homol_nset
 cd      print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep)
 cde      write (iout,*) "Start MREMD: me",me," t_bath",t_bath
 
@@ -799,12 +799,13 @@ ctime            call flush(iout)
 
 
           if (me.eq.king) then
-            write(iout,*) 
+           if(homol_nset.gt.1) write(iout,*) 
      &     'energy_c temperature iset energy_c(iset+1) energy_c(iset-1)'
             do i=1,nodes
                remd_t_bath(i)=remd_ene(n_ene+1,i)
                iremd_iset(i)=remd_ene(n_ene+2,i)
-               write(iout,'(i4,f10.3,f6.0,i3,2f10.3)') 
+               if(homol_nset.gt.1) 
+     &                write(iout,'(i4,f10.3,f6.0,i3,2f10.3)') 
      &                i,remd_ene(i_econstr,i),
      &                remd_ene(n_ene+1,i),iremd_iset(i),
      &                remd_ene(n_ene+3,i),remd_ene(n_ene+4,i)
@@ -1467,6 +1468,7 @@ c-----------------------------------------------------------------------
       include 'COMMON.CHAIN'
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
+      include 'COMMON.CONTROL'
                
       real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
      &     d_restart2(3,2*maxres*maxprocs)
@@ -1867,6 +1869,7 @@ ctime        call flush(iout)
       include 'COMMON.CHAIN'
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
+      include 'COMMON.CONTROL'
       real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
      &                 t5_restart1(5)
       integer*2 i_index
@@ -2030,7 +2033,11 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
               enddo
              endif
 #endif
+c<<<<<<< HEAD
 c Corrected AL 8/19/2014: each processor needs whole iset array not only its
+cv=======
+Corrected AL 8/19/2014: each processor needs whole iset array not only its
+c>>>>>>> 66693b0684c228404e7aadcffe6d2a8c9f489063
 c own element
 c              call mpi_scatter(i2set,1,mpi_integer,
 c     &           iset,1,mpi_integer,king,