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root/group/trunk/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 401 by chuckv, Tue Mar 25 22:54:16 2003 UTC vs.
Revision 475 by gezelter, Tue Apr 8 12:44:18 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
16 < //#include "mpiSimulation.hpp"
16 > #include "mpiSimulation.hpp"
17 > #endif // is_mpi
18  
19 +
20   #define BASE_SEED 123456789
21  
22   Thermo::Thermo( SimInfo* the_entry_plug ) {
# Line 68 | 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 82 | Line 87 | double Thermo::getPotential(){
87    double potential_local;
88    double potential;
89    int el, nSRI;
90 <  SRI** sris;
90 >  Molecule* molecules;
91  
92 <  sris = entry_plug->sr_interactions;
92 >  molecules = entry_plug->molecules;
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<nSRI; el++ ){    
100 <    potential_local += sris[el]->get_potential();
99 >  for( el=0; el<entry_plug->n_mol; el++ ){    
100 >    potential_local += molecules[el].getPotential();
101    }
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 116 | Line 129 | double Thermo::getTemperature(){
129  
130    const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
131    double temperature;
119 –  int ndf_local, ndf;
132    
133 <  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
122 <    - entry_plug->n_constraints;
123 <
124 < #ifdef IS_MPI
125 <  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
126 < #else
127 <  ndf = ndf_local;
128 < #endif
129 <
130 <  ndf = ndf - 3;
131 <  
132 <  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 convert = 4.184e-4;
143 >  double molmass;
144 >  double vcom[3];
145 >  double p_local, p_sum, p_mol, virial;
146 >  double theBox[3];
147 >  double* tau;
148 >  int i, nMols;
149 >  Molecule* molecules;
150  
151 <  return 0.0;
151 >  nMols = entry_plug->n_mol;
152 >  molecules = entry_plug->molecules;
153 >  tau = entry_plug->tau;
154 >
155 >  // use velocities of molecular centers of mass and molecular masses:
156 >  p_local = 0.0;
157 >
158 >  for (i=0; i < nMols; i++) {
159 >    molmass = molecules[i].getCOMvel(vcom);
160 >    p_local += (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]) * molmass;
161 >  }
162 >
163 >  // Get total for entire system from MPI.
164 > #ifdef IS_MPI
165 >  MPI_Allreduce(&p_local,&p_sum,1,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
166 > #else
167 >  p_sum = p_local;
168 > #endif // is_mpi
169 >
170 >  virial = tau[0] + tau[4] + tau[8];
171 >  entry_plug->getBox(theBox);
172 >
173 >  p_mol = (p_sum - virial*convert) / (3.0 * theBox[0] * theBox[1]* theBox[2]);
174 >  
175 >  return p_mol;
176   }
177  
178   void Thermo::velocitize() {
# Line 148 | Line 181 | void Thermo::velocitize() {
181    double vx, vy, vz;
182    double jx, jy, jz;
183    int i, vr, vd; // velocity randomizer loop counters
184 <  double *vdrift;
184 >  double vdrift[3];
185    double vbar;
186    const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc.
187    double av2;
188    double kebar;
156 –  int ndf; // number of degrees of freedom
157 –  int ndfRaw; // the raw number of degrees of freedom
189    int n_atoms;
190    Atom** atoms;
191    DirectionalAtom* dAtom;
# Line 168 | Line 199 | void Thermo::velocitize() {
199    n_oriented    = entry_plug->n_oriented;
200    n_constraints = entry_plug->n_constraints;
201    
202 <
203 <  ndfRaw = 3 * n_atoms + 3 * n_oriented;
173 <  ndf = ndfRaw - n_constraints - 3;
174 <  kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw );
202 >  kebar = kb * temperature * (double)entry_plug->ndf /
203 >    ( 2.0 * (double)entry_plug->ndfRaw );
204    
205    for(vr = 0; vr < n_atoms; vr++){
206      
# Line 179 | Line 208 | void Thermo::velocitize() {
208  
209      av2 = 2.0 * kebar / atoms[vr]->getMass();
210      vbar = sqrt( av2 );
211 <
211 >
212   //     vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() );
213      
214      // picks random velocities from a gaussian distribution
# Line 196 | Line 225 | void Thermo::velocitize() {
225  
226    // Get the Center of Mass drift velocity.
227  
228 <  vdrift = getCOMVel();
228 >  getCOMVel(vdrift);
229    
230    //  Corrects for the center of mass drift.
231    // sums all the momentum and divides by total mass.
# Line 228 | Line 257 | void Thermo::velocitize() {
257  
258          vbar = sqrt( 2.0 * kebar * dAtom->getIyy() );
259          jy = vbar * gaussStream->getGaussian();
260 <
260 >        
261          vbar = sqrt( 2.0 * kebar * dAtom->getIzz() );
262          jz = vbar * gaussStream->getGaussian();
263          
# Line 240 | Line 269 | double* Thermo::getCOMVel(){
269    }
270   }
271  
272 < double* Thermo::getCOMVel(){
272 > void Thermo::getCOMVel(double vdrift[3]){
273  
274    double mtot, mtot_local;
246 –  double* vdrift;
275    double vdrift_local[3];
276    int vd, n_atoms;
277    Atom** atoms;
278  
251 –  vdrift = new double[3];
279    // We are very careless here with the distinction between n_atoms and n_local
280    // We should really fix this before someone pokes an eye out.
281  
# Line 270 | Line 297 | double* Thermo::getCOMVel(){
297    }
298  
299   #ifdef IS_MPI
300 <  MPI::COMM_WORLD.Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM);
301 <  MPI::COMM_WORLD.Allreduce(&vdrift_local,&vdrift,3,MPI_DOUBLE,MPI_SUM);
300 >  MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
301 >  MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
302   #else
303    mtot = mtot_local;
304    for(vd = 0; vd < 3; vd++) {
# Line 283 | Line 310 | double* Thermo::getCOMVel(){
310      vdrift[vd] = vdrift[vd] / mtot;
311    }
312    
286 –  return vdrift;
313   }
314  

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