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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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142 |
< |
const double convert = 4.184e-4; |
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< |
double mtot; |
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> |
const double e_convert = 4.184e-4; |
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> |
const double p_convert = 1.63882576e8; |
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> |
double molmass; |
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double vcom[3]; |
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double p_local, p_sum, p_mol, virial; |
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double theBox[3]; |
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// use velocities of molecular centers of mass and molecular masses: |
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p_local = 0.0; |
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+ |
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159 |
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for (i=0; i < nMols; i++) { |
160 |
< |
molecules[i].getCOMvel(mtot, vcom); |
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< |
p_local += mtot* (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]); |
160 |
> |
molmass = molecules[i].getCOMvel(vcom); |
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> |
p_local += (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]) * molmass; |
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} |
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// Get total for entire system from MPI. |
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+ |
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#ifdef IS_MPI |
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MPI_Allreduce(&p_local,&p_sum,1,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
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#else |
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virial = tau[0] + tau[4] + tau[8]; |
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entry_plug->getBox(theBox); |
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175 |
< |
p_mol = (p_sum - virial*convert) / (3.0 * theBox[0] * theBox[1]* theBox[2]); |
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< |
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175 |
> |
p_mol = p_convert * (p_sum - virial*e_convert) / |
176 |
> |
(3.0 * theBox[0] * theBox[1]* theBox[2]); |
177 |
> |
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178 |
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return p_mol; |
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} |
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