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root/group/branches/no-template-branch/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC vs.
Revision 447 by mmeineke, Thu Apr 3 20:21:54 2003 UTC

# Line 4 | Line 4 | using namespace std;
4  
5   #ifdef IS_MPI
6   #include <mpi.h>
7 – #include <mpi++.h>
7   #endif //is_mpi
8  
9   #include "Thermo.hpp"
10   #include "SRI.hpp"
11   #include "Integrator.hpp"
12 + #include "simError.h"
13  
14   #ifdef IS_MPI
15   #define __C
# Line 72 | Line 72 | double Thermo::getKinetic(){
72      }
73    }
74   #ifdef IS_MPI
75 <  MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
75 >  MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,
76 >                MPI_SUM, MPI_COMM_WORLD);
77    kinetic = kinetic_global;
78   #endif //is_mpi
79  
# Line 92 | Line 93 | double Thermo::getPotential(){
93    nSRI = entry_plug->n_SRI;
94  
95    potential_local = 0.0;
96 +  potential = 0.0;
97    potential_local += entry_plug->lrPot;
98  
99    for( el=0; el<entry_plug->n_mol; el++ ){    
# Line 100 | Line 102 | double Thermo::getPotential(){
102  
103    // Get total potential for entire system from MPI.
104   #ifdef IS_MPI
105 <  MPI::COMM_WORLD.Allreduce(&potential_local,&potential,1,MPI_DOUBLE,MPI_SUM);
105 >  MPI_Allreduce(&potential_local,&potential,1,MPI_DOUBLE,
106 >                MPI_SUM, MPI_COMM_WORLD);
107   #else
108    potential = potential_local;
109   #endif // is_mpi
110  
111 + #ifdef IS_MPI
112 +  /*
113 +  std::cerr << "node " << worldRank << ": after pot = " << potential << "\n";
114 +  */
115 + #endif
116 +
117    return potential;
118   }
119  
# Line 126 | Line 135 | double Thermo::getTemperature(){
135      - entry_plug->n_constraints;
136  
137   #ifdef IS_MPI
138 <  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
138 >  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
139   #else
140    ndf = ndf_local;
141   #endif
# Line 138 | Line 147 | double Thermo::getPressure(){
147   }
148  
149   double Thermo::getPressure(){
150 +  // returns pressure in units amu*fs^-2*Ang^-1
151 +  // routine derived via viral theorem description in:
152 +  // Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322
153  
142 – //  const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
143 – // const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
144 – //  const double conv_A_m = 1.0E-10; //convert A -> m
145 –
154    return 0.0;
155   }
156  
# Line 180 | Line 188 | void Thermo::velocitize() {
188      - entry_plug->n_constraints;
189    
190   #ifdef IS_MPI
191 <  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
192 <  MPI::COMM_WORLD.Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM);
191 >  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
192 >  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
193   #else
194    ndfRaw = ndfRaw_local;
195    ndf = ndf_local;
# Line 196 | Line 204 | void Thermo::velocitize() {
204  
205      av2 = 2.0 * kebar / atoms[vr]->getMass();
206      vbar = sqrt( av2 );
207 <
207 >
208   //     vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() );
209      
210      // picks random velocities from a gaussian distribution
# Line 285 | Line 293 | void Thermo::getCOMVel(double vdrift[3]){
293    }
294  
295   #ifdef IS_MPI
296 <  MPI::COMM_WORLD.Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM);
297 <  MPI::COMM_WORLD.Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM);
296 >  MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
297 >  MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
298   #else
299    mtot = mtot_local;
300    for(vd = 0; vd < 3; vd++) {

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