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root/group/trunk/mdtools/md_code/Thermo.cpp
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Comparing trunk/mdtools/md_code/Thermo.cpp (file contents):
Revision 252 by chuckv, Tue Jan 28 22:16:55 2003 UTC vs.
Revision 254 by chuckv, Thu Jan 30 20:03:37 2003 UTC

# Line 1 | Line 1
1   #include <cmath>
2   #include <iostream>
3 + using namespace std;
4  
4 –
5   #ifdef IS_MPI
6 + #include <mpi.h>
7   #include <mpi++.h>
8   #endif //is_mpi
9  
# Line 16 | Line 17 | Thermo::Thermo( SimInfo* the_entry_plug ) {
17   Thermo::Thermo( SimInfo* the_entry_plug ) {
18    entry_plug = the_entry_plug;
19    int baseSeed = BASE_SEED;
20 +  
21 +  cerr << "creating thermo stream\n";
22    gaussStream = new gaussianSPRNG( baseSeed );
23 +  cerr << "created thermo stream\n";
24   }
25  
26   Thermo::~Thermo(){
# Line 65 | Line 69 | double Thermo::getKinetic(){
69      }
70    }
71   #ifdef IS_MPI
72 <  MPI_COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
72 >  MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
73    kinetic = kinetic_global;
74   #endif //is_mpi
75  
# Line 96 | Line 100 | double Thermo::getPotential(){
100  
101    // Get total potential for entire system from MPI.
102   #ifdef IS_MPI
103 <  MPI_COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM);
103 >  MPI::COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM);
104    potential = potential_global;
105   #endif // is_mpi
106  
# Line 164 | Line 168 | void Thermo::velocitize() {
168    ndf = ndfRaw - n_constraints - 3;
169    kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw );
170    
167 –  printf("Entered Velocitize\n");
171    for(vr = 0; vr < n_atoms; vr++){
172      
173      // uses equipartition theory to solve for vbar in angstrom/fs
# Line 188 | Line 191 | void Thermo::velocitize() {
191   #ifdef IS_MPI
192   #error "SPRNG random number generator must be used for MPI"
193   #else
194 < #warning "Using drand48 for random number generation"
194 >    // warning "Using drand48 for random number generation"
195   #endif  // is_mpi
196  
197      x = drand48();
# Line 202 | Line 205 | void Thermo::velocitize() {
205      x = drand48();
206      y = drand48();
207      vz = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y);
208 <    printf("Setting new velocities vx: %f\n",vx);
208 >
209   #endif // use_spring
210  
211   #ifdef USE_SPRNG
# Line 264 | Line 267 | void Thermo::velocitize() {
267   #ifdef IS_MPI
268   #error "SPRNG random number generator must be used for MPI"
269   #else  // is_mpi
270 < #warning "Using drand48 for random number generation"
270 >        //warning "Using drand48 for random number generation"
271   #endif   // is_MPI
272          
273          vbar = sqrt( 2.0 * kebar * dAtom->getIxx() );

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