--- trunk/OOPSE/libmdtools/calc_LJ_FF.F90	2003/04/08 22:38:43	482
+++ trunk/OOPSE/libmdtools/calc_LJ_FF.F90	2003/04/11 15:16:59	490
@@ -2,7 +2,7 @@
 !! Corresponds to the force field defined in lj_FF.cpp 
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
-!! @version $Id: calc_LJ_FF.F90,v 1.3 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $
+!! @version $Id: calc_LJ_FF.F90,v 1.5 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $
 
 module lj
   use definitions
@@ -195,6 +195,7 @@ contains
     real( kind = dp ) :: t6
     real( kind = dp ) :: t12
     real( kind = dp ) :: delta
+    integer :: id1, id2
 
 
     if (rij.lt.LJ_rcut)  then
@@ -254,16 +255,31 @@ contains
 #endif
        
        if (do_stress) then
-          tau_Temp(1) = tau_Temp(1) + fx * d(1)
-          tau_Temp(2) = tau_Temp(2) + fx * d(2)
-          tau_Temp(3) = tau_Temp(3) + fx * d(3)
-          tau_Temp(4) = tau_Temp(4) + fy * d(1)
-          tau_Temp(5) = tau_Temp(5) + fy * d(2)
-          tau_Temp(6) = tau_Temp(6) + fy * d(3)
-          tau_Temp(7) = tau_Temp(7) + fz * d(1)
-          tau_Temp(8) = tau_Temp(8) + fz * d(2)
-          tau_Temp(9) = tau_Temp(9) + fz * d(3)
-          virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
+
+#ifdef IS_MPI
+          id1 = tagRow(atom1)
+          id2 = tagColumn(atom2)
+#else
+          id1 = atom1
+          id2 = atom2
+#endif
+
+          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
+             tau_Temp(1) = tau_Temp(1) + fx * d(1)
+             tau_Temp(2) = tau_Temp(2) + fx * d(2)
+             tau_Temp(3) = tau_Temp(3) + fx * d(3)
+             tau_Temp(4) = tau_Temp(4) + fy * d(1)
+             tau_Temp(5) = tau_Temp(5) + fy * d(2)
+             tau_Temp(6) = tau_Temp(6) + fy * d(3)
+             tau_Temp(7) = tau_Temp(7) + fz * d(1)
+             tau_Temp(8) = tau_Temp(8) + fz * d(2)
+             tau_Temp(9) = tau_Temp(9) + fz * d(3)
+             virial_Temp = virial_Temp + &
+                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
+          else
+             write(0,*) 'skipping ', id1, id2, molMembershipList(id1), molMembershipList(id2)
+          endif
+
        endif
        
     endif