--- trunk/mdtools/md_code/Thermo.cpp	2002/07/09 18:40:59	11
+++ trunk/mdtools/md_code/Thermo.cpp	2002/12/29 19:11:05	218
@@ -1,4 +1,5 @@
 #include <cmath>
+#include <mpi++.h>
 
 #include "Thermo.hpp"
 #include "SRI.hpp"
@@ -17,12 +18,15 @@ double Thermo::getKinetic(){
   DirectionalAtom *dAtom;
 
   int n_atoms;
+  double kinetic_global;
   Atom** atoms;
+
   
   n_atoms = entry_plug->n_atoms;
   atoms = entry_plug->atoms;
 
   kinetic = 0.0;
+  kinetic_global = 0.0;
   for( kl=0; kl < n_atoms; kl++ ){
 
     vx2 = atoms[kl]->get_vx() * atoms[kl]->get_vx();
@@ -44,7 +48,11 @@ double Thermo::getKinetic(){
 	+ (jz2 / dAtom->getIzz());
     }
   }
-  
+#ifdef IS_MPI
+  MPI_COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
+  kinetic = kinetic_global;
+#endif
+
   kinetic = kinetic * 0.5 / e_convert;
 
   return kinetic;
@@ -53,6 +61,7 @@ double Thermo::getPotential(){
 double Thermo::getPotential(){
   
   double potential;
+  double potential_global;
   int el, nSRI;
   SRI** sris;
 
@@ -60,16 +69,21 @@ double Thermo::getPotential(){
   nSRI = entry_plug->n_SRI;
 
   potential = 0.0;
-
+  potential_global = 0.0;
   potential += entry_plug->longRange->get_potential();;
 
   // std::cerr << "long range potential: " << potential << "\n";
-
   for( el=0; el<nSRI; el++ ){
     
     potential += sris[el]->get_potential();
   }
 
+  // Get total potential for entire system from MPI.
+#ifdef IS_MPI
+  MPI_COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM);
+  potential = potential_global;
+#endif
+
   return potential;
 }
 
@@ -83,7 +97,7 @@ double Thermo::getTemperature(){
 
 double Thermo::getTemperature(){
 
-  const double kb = 1.88E-3; // boltzman's constant in kcal/(mol K)
+  const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
   double temperature;
   
   int ndf = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
@@ -95,9 +109,9 @@ double Thermo::getPressure(){
 
 double Thermo::getPressure(){
 
-  const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
-  const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
-  const double conv_A_m = 1.0E-10; //convert A -> m
+//  const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
+// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
+//  const double conv_A_m = 1.0E-10; //convert A -> m
 
   return 0.0;
 }