--- trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/04/08 22:38:43 482 +++ trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/04/09 04:06:43 483 @@ -9,7 +9,7 @@ !! @author Matthew Meineke !! @author Christopher Fennel !! @author J. Daniel Gezelter -!! @version $Id: calc_sticky_pair.F90,v 1.7 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ +!! @version $Id: calc_sticky_pair.F90,v 1.8 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ module sticky_pair @@ -318,16 +318,18 @@ contains #endif if (do_stress) then - tau_Temp(1) = tau_Temp(1) + fxradial * d(1) - tau_Temp(2) = tau_Temp(2) + fxradial * d(2) - tau_Temp(3) = tau_Temp(3) + fxradial * d(3) - tau_Temp(4) = tau_Temp(4) + fyradial * d(1) - tau_Temp(5) = tau_Temp(5) + fyradial * d(2) - tau_Temp(6) = tau_Temp(6) + fyradial * d(3) - tau_Temp(7) = tau_Temp(7) + fzradial * d(1) - tau_Temp(8) = tau_Temp(8) + fzradial * d(2) - tau_Temp(9) = tau_Temp(9) + fzradial * d(3) - virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then + tau_Temp(1) = tau_Temp(1) + fxradial * d(1) + tau_Temp(2) = tau_Temp(2) + fxradial * d(2) + tau_Temp(3) = tau_Temp(3) + fxradial * d(3) + tau_Temp(4) = tau_Temp(4) + fyradial * d(1) + tau_Temp(5) = tau_Temp(5) + fyradial * d(2) + tau_Temp(6) = tau_Temp(6) + fyradial * d(3) + tau_Temp(7) = tau_Temp(7) + fzradial * d(1) + tau_Temp(8) = tau_Temp(8) + fzradial * d(2) + tau_Temp(9) = tau_Temp(9) + fzradial * d(3) + virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + endif endif end subroutine do_sticky_pair