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root/group/trunk/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 444 by gezelter, Thu Apr 3 13:43:02 2003 UTC vs.
Revision 479 by chuckv, Tue Apr 8 15:20:44 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"
# Line 73 | 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 100 | Line 100 | double Thermo::getPotential(){
100      potential_local += molecules[el].getPotential();
101    }
102  
103 – #ifdef IS_MPI
104 –  /*
105 –  std::cerr << "node " << worldRank << ": before LONG RANGE pot = " << entry_plug->lrPot
106 –            << "; pot_local = " << potential_local
107 –            << "; pot = " << potential << "\n";
108 –  */
109 – #endif
110 –
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
# Line 136 | Line 129 | double Thermo::getTemperature(){
129  
130    const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
131    double temperature;
139 –  int ndf_local, ndf;
132    
133 <  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
142 <    - entry_plug->n_constraints;
143 <
144 < #ifdef IS_MPI
145 <  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
146 < #else
147 <  ndf = ndf_local;
148 < #endif
149 <
150 <  ndf = ndf - 3;
151 <  
152 <  temperature = ( 2.0 * this->getKinetic() ) / ( ndf * kb );
133 >  temperature = ( 2.0 * this->getKinetic() ) / ((double)entry_plug->ndf * kb );
134    return temperature;
135   }
136  
137   double Thermo::getPressure(){
138 +  // returns pressure in units amu*fs^-2*Ang^-1
139 +  // routine derived via viral theorem description in:
140 +  // Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322
141  
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
142 >  const double e_convert = 4.184e-4;
143 >  const double p_convert = 1.63882576e8;
144 >  double molmass;
145 >  double vcom[3];
146 >  double p_local, p_sum, p_mol, virial;
147 >  double theBox[3];
148 >  double* tau;
149 >  int i, nMols;
150 >  Molecule* molecules;
151  
152 <  return 0.0;
152 >  nMols = entry_plug->n_mol;
153 >  molecules = entry_plug->molecules;
154 >  tau = entry_plug->tau;
155 >
156 >  // use velocities of molecular centers of mass and molecular masses:
157 >  p_local = 0.0;
158 >
159 >  for (i=0; i < nMols; i++) {
160 >    molmass = molecules[i].getCOMvel(vcom);
161 >    p_local += (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]) * molmass;
162 >  }
163 >
164 >  // Get total for entire system from MPI.
165 >
166 > #ifdef IS_MPI
167 >  MPI_Allreduce(&p_local,&p_sum,1,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
168 > #else
169 >  p_sum = p_local;
170 > #endif // is_mpi
171 >
172 >  virial = tau[0] + tau[4] + tau[8];
173 >  entry_plug->getBox(theBox);
174 >
175 >  p_mol = p_convert * (p_sum - virial*e_convert) /
176 >    (3.0 * theBox[0] * theBox[1]* theBox[2]);
177 >
178 >  return p_mol;
179   }
180  
181   void Thermo::velocitize() {
# Line 173 | Line 189 | void Thermo::velocitize() {
189    const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc.
190    double av2;
191    double kebar;
176 –  int ndf, ndf_local; // number of degrees of freedom
177 –  int ndfRaw, ndfRaw_local; // the raw number of degrees of freedom
192    int n_atoms;
193    Atom** atoms;
194    DirectionalAtom* dAtom;
# Line 188 | Line 202 | void Thermo::velocitize() {
202    n_oriented    = entry_plug->n_oriented;
203    n_constraints = entry_plug->n_constraints;
204    
205 <  // Raw degrees of freedom that we have to set
206 <  ndfRaw_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented;
193 <
194 <  // Degrees of freedom that can contain kinetic energy
195 <  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
196 <    - entry_plug->n_constraints;
205 >  kebar = kb * temperature * (double)entry_plug->ndf /
206 >    ( 2.0 * (double)entry_plug->ndfRaw );
207    
198 – #ifdef IS_MPI
199 –  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
200 –  MPI::COMM_WORLD.Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM);
201 – #else
202 –  ndfRaw = ndfRaw_local;
203 –  ndf = ndf_local;
204 – #endif
205 –  ndf = ndf - 3;
206 –
207 –  kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw );
208 –  
208    for(vr = 0; vr < n_atoms; vr++){
209      
210      // uses equipartition theory to solve for vbar in angstrom/fs
# Line 261 | Line 260 | void Thermo::velocitize() {
260  
261          vbar = sqrt( 2.0 * kebar * dAtom->getIyy() );
262          jy = vbar * gaussStream->getGaussian();
263 <
263 >        
264          vbar = sqrt( 2.0 * kebar * dAtom->getIzz() );
265          jz = vbar * gaussStream->getGaussian();
266          
# Line 301 | Line 300 | void Thermo::getCOMVel(double vdrift[3]){
300    }
301  
302   #ifdef IS_MPI
303 <  MPI::COMM_WORLD.Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM);
304 <  MPI::COMM_WORLD.Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM);
303 >  MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
304 >  MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
305   #else
306    mtot = mtot_local;
307    for(vd = 0; vd < 3; vd++) {

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