208 |
|
if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i]; |
209 |
|
} |
210 |
|
|
211 |
< |
if ((bigScale > 1.1) || (smallScale < 0.9)) { |
211 |
> |
if ((bigScale > 1.01) || (smallScale < 0.99)) { |
212 |
|
sprintf( painCave.errMsg, |
213 |
< |
"NPTf error: Attempting a Box scaling of more than 10 percent.\n" |
213 |
> |
"NPTf error: Attempting a Box scaling of more than 1 percent.\n" |
214 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
215 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
216 |
|
" [%lf\t%lf\t%lf]\n" |
220 |
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
221 |
|
painCave.isFatal = 1; |
222 |
|
simError(); |
223 |
< |
} else if (offDiagMax > 0.1) { |
223 |
> |
} else if (offDiagMax > 0.01) { |
224 |
|
sprintf( painCave.errMsg, |
225 |
< |
"NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n" |
225 |
> |
"NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n" |
226 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
227 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
228 |
|
" [%lf\t%lf\t%lf]\n" |
283 |
|
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
284 |
|
barostat_kinetic + barostat_potential; |
285 |
|
|
286 |
– |
// cout.width(8); |
287 |
– |
// cout.precision(8); |
288 |
– |
|
289 |
– |
// cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
290 |
– |
// "\t" << thermostat_potential << "\t" << barostat_kinetic << |
291 |
– |
// "\t" << barostat_potential << "\t" << conservedQuantity << endl; |
292 |
– |
|
286 |
|
return conservedQuantity; |
287 |
|
|
288 |
|
} |
292 |
|
const int BUFFERSIZE = 2000; // size of the read buffer |
293 |
|
char buffer[BUFFERSIZE]; |
294 |
|
|
295 |
< |
sprintf(buffer,"\t%f\t%f;", chi, integralOfChidt); |
295 |
> |
sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt); |
296 |
|
parameters += buffer; |
297 |
|
|
298 |
|
for(int i = 0; i < 3; i++){ |
299 |
< |
sprintf(buffer,"\t%g\t%g\t%g;", eta[3*i], eta[3*i+1], eta[3*i+2]); |
299 |
> |
sprintf(buffer,"\t%G\t%G\t%G;", eta[i][0], eta[i][1], eta[i][2]); |
300 |
|
parameters += buffer; |
301 |
|
} |
302 |
|
|