some corrections to 2D replica exchange with homology

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 9301122..1a97f1b 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -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)

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 66c74d5..5ddd0e4 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 191
+C 3 2 192
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 191'
-      write(iout,*)'compiled Fri Nov  7 14:25:21 2014'
+      write(iout,*)'Version 3.2 build 192'
+      write(iout,*)'compiled Fri Nov  7 14:45:39 2014'
       write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-70-generic '