| 46 |
|
|
| 47 |
|
double rj[3]; |
| 48 |
|
double instaTemp, instaPress, instaVol; |
| 49 |
< |
double tt2, tb2; |
| 49 |
> |
double tt2, tb2, scaleFactor; |
| 50 |
|
|
| 51 |
|
int nInMol; |
| 52 |
|
double rc[3]; |
| 146 |
|
} |
| 147 |
|
} |
| 148 |
|
} |
| 149 |
+ |
|
| 150 |
|
// Scale the box after all the positions have been moved: |
| 151 |
|
|
| 152 |
< |
cerr << "eta = " << eta |
| 153 |
< |
<< "; exp(dt*eta) = " << exp(eta*dt) << "\n"; |
| 154 |
< |
|
| 155 |
< |
info->scaleBox(exp(dt*eta)); |
| 152 |
> |
scaleFactor = exp(dt*eta); |
| 153 |
> |
|
| 154 |
> |
if (scaleFactor > 1.1 || scaleFactor < 0.9) { |
| 155 |
> |
sprintf( painCave.errMsg, |
| 156 |
> |
"NPTi error: Attempting a Box scaling of more than 10 percent" |
| 157 |
> |
" check your tauBarostat, as it is probably too small!\n" |
| 158 |
> |
" eta = %lf, scaleFactor = %lf\n", eta, scaleFactor |
| 159 |
> |
); |
| 160 |
> |
painCave.isFatal = 1; |
| 161 |
> |
simError(); |
| 162 |
> |
} else { |
| 163 |
> |
info->scaleBox(exp(dt*eta)); |
| 164 |
> |
} |
| 165 |
|
} |
| 166 |
|
|
| 167 |
|
void NPTim::moveB( void ){ |
