| 42 |
|
|
| 43 |
|
double rj[3]; |
| 44 |
|
double instaTemp, instaPress, instaVol; |
| 45 |
< |
double tt2, tb2; |
| 45 |
> |
double tt2, tb2, scaleFactor; |
| 46 |
|
|
| 47 |
|
tt2 = tauThermostat * tauThermostat; |
| 48 |
|
tb2 = tauBarostat * tauBarostat; |
| 76 |
|
for (j = 0; j < 3; j++) |
| 77 |
|
pos[j] += dt * (vel[j] + eta*rj[j]); |
| 78 |
|
|
| 79 |
– |
|
| 79 |
|
atoms[i]->setPos( pos ); |
| 80 |
|
|
| 82 |
– |
|
| 81 |
|
if( atoms[i]->isDirectional() ){ |
| 82 |
|
|
| 83 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
| 125 |
|
} |
| 126 |
|
|
| 127 |
|
} |
| 128 |
+ |
|
| 129 |
|
// Scale the box after all the positions have been moved: |
| 130 |
|
|
| 131 |
< |
cerr << "eta = " << eta |
| 132 |
< |
<< "; exp(dt*eta) = " << exp(eta*dt) << "\n"; |
| 133 |
< |
|
| 134 |
< |
info->scaleBox(exp(dt*eta)); |
| 131 |
> |
scaleFactor = exp(dt*eta); |
| 132 |
> |
|
| 133 |
> |
if ((scaleFactor > 1.1) || (scaleFactor < 0.9)) { |
| 134 |
> |
sprintf( painCave.errMsg, |
| 135 |
> |
"NPTi error: Attempting a Box scaling of more than 10 percent" |
| 136 |
> |
" check your tauBarostat, as it is probably too small!\n" |
| 137 |
> |
" eta = %lf, scaleFactor = %lf\n", eta, scaleFactor |
| 138 |
> |
); |
| 139 |
> |
painCave.isFatal = 1; |
| 140 |
> |
simError(); |
| 141 |
> |
} else { |
| 142 |
> |
info->scaleBox(exp(dt*eta)); |
| 143 |
> |
} |
| 144 |
> |
|
| 145 |
|
} |
| 146 |
|
|
| 147 |
|
void NPTi::moveB( void ){ |
