| 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 convert = 4.184e-4; |
| 143 |
< |
double mtot; |
| 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]; |
| 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 |
< |
molecules[i].getCOMvel(mtot, vcom); |
| 161 |
< |
p_local += mtot* (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]); |
| 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 |
| 172 |
|
virial = tau[0] + tau[4] + tau[8]; |
| 173 |
|
entry_plug->getBox(theBox); |
| 174 |
|
|
| 175 |
< |
p_mol = (p_sum - virial*convert) / (3.0 * theBox[0] * theBox[1]* theBox[2]); |
| 176 |
< |
|
| 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 |
|
|
