From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 28 Nov 2014 13:44:28 +0000 (+0100)
Subject: testing 2D replica exchange with FPROCS>1
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=b3571ff407666d8bc4f750cbd8384322cd1d7b61;p=unres.git

testing 2D replica exchange with FPROCS>1
---

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 972a7e4..1e8c7de 100644
--- 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 2 201
+C 3 2 204
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 201'
-      write(iout,*)'compiled Sun Nov  9 15:42:39 2014'
+      write(iout,*)'Version 3.2 build 204'
+      write(iout,*)'compiled Fri Nov 14 14:02:15 2014'
       write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-70-generic '
diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 7cf67db..f8ca611 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -257,6 +257,9 @@ cd    print *,'nterm=',nterm
 
       if (constr_homology.ge.1) then
         call e_modeller(ehomology_constr)
+        print *,'iset=',iset,'me=',me,ehomology_constr,
+     &  'Processor',fg_rank,' CG group',kolor,
+     &  ' absolute rank',MyRank
       else
         ehomology_constr=0.0d0
       endif
diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 18e2c2e..6719432 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2655,6 +2655,7 @@ c-------------------------------------------------------------------------------
          do i=1,homol_nset
            write(iout,*) i,waga_dist(i),waga_angle(i)
          enddo
+         iset=mod(kolor,homol_nset)+1
       else
        iset=1
        call reada(controlcard,"HOMOL_DIST",waga_dist(1),1.0d0)