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 ){ |