respa now working without dfa weights

diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index 16d090c..cfd6cb4 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 6bd4036..ca61054 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,11 +1,11 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 305
+C 3 2 307
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 305'
-      write(iout,*)'compiled Tue Feb 17 15:20:55 2015'
-      write(iout,*)'compiled by felipe@piasek4'
+      write(iout,*)'Version 3.2 build 307'
+      write(iout,*)'compiled Wed Feb 25 10:53:24 2015'
+      write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-70-generic '
       write(iout,*)'OS version:',

diff --git a/source/unres/src_MD/energy_split-sep.F b/source/unres/src_MD/energy_split-sep.F
index 97442a3..f40b7af 100644 (file)
--- a/source/unres/src_MD/energy_split-sep.F
+++ b/source/unres/src_MD/energy_split-sep.F
@@ -398,13 +398,29 @@ C
   107 continue
 
 C     BARTEK for dfa test!
-      if (wdfa_dist.gt.0) call edfad(edfadis)
+      if (wdfa_dist.gt.0) then 
+         call edfad(edfadis)
+      else
+         edfadis=0.0
+      endif
 c      print*, 'edfad is finished!', edfadis
-      if (wdfa_tor.gt.0) call edfat(edfator)
+      if (wdfa_tor.gt.0) then 
+         call edfat(edfator)
+      else
+         edfator=0.0
+      endif
 c      print*, 'edfat is finished!', edfator
-      if (wdfa_nei.gt.0) call edfan(edfanei)
+      if (wdfa_nei.gt.0) then 
+         call edfan(edfanei)
+      else
+         edfanei=0.0
+      endif
 c      print*, 'edfan is finished!', edfanei
-      if (wdfa_beta.gt.0) call edfab(edfabet)
+      if (wdfa_beta.gt.0) then 
+         call edfab(edfabet)
+      else
+         edfabet=0.0
+      endif
 c      print*, 'edfab is finished!', edfabet
 c
 c Calculate the short-range part of Evdwpp