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#ifdef IS_MPI |
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#include <mpi.h> |
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#include <mpi++.h> |
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#endif //is_mpi |
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#include "Thermo.hpp" |
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} |
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} |
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#ifdef IS_MPI |
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MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM); |
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MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE, |
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MPI_SUM, MPI_COMM_WORLD); |
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kinetic = kinetic_global; |
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#endif //is_mpi |
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|
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potential_local += molecules[el].getPotential(); |
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} |
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|
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#ifdef IS_MPI |
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/* |
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std::cerr << "node " << worldRank << ": before LONG RANGE pot = " << entry_plug->lrPot |
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<< "; pot_local = " << potential_local |
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<< "; pot = " << potential << "\n"; |
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*/ |
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#endif |
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|
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// Get total potential for entire system from MPI. |
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#ifdef IS_MPI |
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MPI::COMM_WORLD.Allreduce(&potential_local,&potential,1,MPI_DOUBLE,MPI_SUM); |
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MPI_Allreduce(&potential_local,&potential,1,MPI_DOUBLE, |
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MPI_SUM, MPI_COMM_WORLD); |
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#else |
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potential = potential_local; |
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#endif // is_mpi |
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const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K) |
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double temperature; |
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int ndf_local, ndf; |
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|
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ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented |
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- entry_plug->n_constraints; |
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temperature = ( 2.0 * this->getKinetic() ) / ((double)entry_plug->ndf * kb ); |
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return temperature; |
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} |
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|
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#ifdef IS_MPI |
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MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM); |
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#else |
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ndf = ndf_local; |
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#endif |
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|
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ndf = ndf - 3; |
137 |
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double Thermo::getPressure() { |
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// returns the pressure in units of atm |
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// Relies on the calculation of the full molecular pressure tensor |
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|
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temperature = ( 2.0 * this->getKinetic() ) / ( ndf * kb ); |
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return temperature; |
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const double p_convert = 1.63882576e8; |
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double press[9]; |
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double pressure; |
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|
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this->getPressureTensor(press); |
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|
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pressure = p_convert * (press[0] + press[4] + press[8]) / 3.0; |
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|
149 |
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return pressure; |
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} |
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|
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double Thermo::getPressure(){ |
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|
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// const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm |
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// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa |
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// const double conv_A_m = 1.0E-10; //convert A -> m |
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void Thermo::getPressureTensor(double press[9]){ |
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// returns pressure tensor in units amu*fs^-2*Ang^-1 |
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// routine derived via viral theorem description in: |
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// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
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|
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return 0.0; |
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const double e_convert = 4.184e-4; |
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|
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> |
double molmass, volume; |
161 |
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double vcom[3]; |
162 |
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double p_local[9], p_global[9]; |
163 |
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double theBox[3]; |
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> |
double* tau; |
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int i, nMols; |
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Molecule* molecules; |
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|
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nMols = entry_plug->n_mol; |
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molecules = entry_plug->molecules; |
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tau = entry_plug->tau; |
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|
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// use velocities of molecular centers of mass and molecular masses: |
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for (i=0; i < 9; i++) { |
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p_local[i] = 0.0; |
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p_global[i] = 0.0; |
176 |
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} |
177 |
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|
178 |
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for (i=0; i < nMols; i++) { |
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molmass = molecules[i].getCOMvel(vcom); |
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|
181 |
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p_local[0] += molmass * (vcom[0] * vcom[0]); |
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p_local[1] += molmass * (vcom[0] * vcom[1]); |
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p_local[2] += molmass * (vcom[0] * vcom[2]); |
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p_local[3] += molmass * (vcom[1] * vcom[0]); |
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p_local[4] += molmass * (vcom[1] * vcom[1]); |
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p_local[5] += molmass * (vcom[1] * vcom[2]); |
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p_local[6] += molmass * (vcom[2] * vcom[0]); |
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p_local[7] += molmass * (vcom[2] * vcom[1]); |
189 |
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p_local[8] += molmass * (vcom[2] * vcom[2]); |
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> |
} |
191 |
> |
|
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> |
// Get total for entire system from MPI. |
193 |
> |
|
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> |
#ifdef IS_MPI |
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MPI_Allreduce(p_local,p_global,9,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
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> |
#else |
197 |
> |
for (i=0; i<9; i++) { |
198 |
> |
p_global[i] = p_local[i]; |
199 |
> |
} |
200 |
> |
#endif // is_mpi |
201 |
> |
|
202 |
> |
entry_plug->getBox(theBox); |
203 |
> |
|
204 |
> |
volume = theBox[0] * theBox[1] * theBox[2]; |
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> |
|
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> |
for(i=0; i<9; i++) { |
207 |
> |
press[i] = (p_global[i] - tau[i]*e_convert) / volume; |
208 |
> |
} |
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} |
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|
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void Thermo::velocitize() { |
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const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc. |
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double av2; |
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double kebar; |
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int ndf, ndf_local; // number of degrees of freedom |
177 |
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int ndfRaw, ndfRaw_local; // the raw number of degrees of freedom |
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int n_atoms; |
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Atom** atoms; |
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DirectionalAtom* dAtom; |
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n_oriented = entry_plug->n_oriented; |
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n_constraints = entry_plug->n_constraints; |
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|
235 |
< |
// Raw degrees of freedom that we have to set |
236 |
< |
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; |
235 |
> |
kebar = kb * temperature * (double)entry_plug->ndf / |
236 |
> |
( 2.0 * (double)entry_plug->ndfRaw ); |
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|
|
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 |
– |
|
238 |
|
for(vr = 0; vr < n_atoms; vr++){ |
239 |
|
|
240 |
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// uses equipartition theory to solve for vbar in angstrom/fs |
241 |
|
|
242 |
|
av2 = 2.0 * kebar / atoms[vr]->getMass(); |
243 |
|
vbar = sqrt( av2 ); |
244 |
< |
|
244 |
> |
|
245 |
|
// vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() ); |
246 |
|
|
247 |
|
// picks random velocities from a gaussian distribution |
290 |
|
|
291 |
|
vbar = sqrt( 2.0 * kebar * dAtom->getIyy() ); |
292 |
|
jy = vbar * gaussStream->getGaussian(); |
293 |
< |
|
293 |
> |
|
294 |
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vbar = sqrt( 2.0 * kebar * dAtom->getIzz() ); |
295 |
|
jz = vbar * gaussStream->getGaussian(); |
296 |
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|
330 |
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} |
331 |
|
|
332 |
|
#ifdef IS_MPI |
333 |
< |
MPI::COMM_WORLD.Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM); |
334 |
< |
MPI::COMM_WORLD.Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM); |
333 |
> |
MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
334 |
> |
MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
335 |
|
#else |
336 |
|
mtot = mtot_local; |
337 |
|
for(vd = 0; vd < 3; vd++) { |