4 |
|
|
5 |
|
#ifdef IS_MPI |
6 |
|
#include <mpi.h> |
7 |
– |
#include <mpi++.h> |
7 |
|
#endif //is_mpi |
8 |
|
|
9 |
|
#include "Thermo.hpp" |
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 |
|
|
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 |
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 |
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 |
|
|
158 |
– |
// const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm |
159 |
– |
// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa |
160 |
– |
// const double conv_A_m = 1.0E-10; //convert A -> m |
161 |
– |
|
154 |
|
return 0.0; |
155 |
|
} |
156 |
|
|
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; |
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 |
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++) { |