| 156 |
|
for (j = 0; j < 3; j++) |
| 157 |
|
myVel[j] = oldVel[3*index + j]; |
| 158 |
|
|
| 159 |
– |
// std::cerr << "velScaleB = \n" |
| 160 |
– |
// << "[ " << vScale[0][0] << " , " << vScale[0][1] << " , " << vScale[0][2] << "]\n" |
| 161 |
– |
// << "[ " << vScale[1][0] << " , " << vScale[1][1] << " , " << vScale[1][2] << "]\n" |
| 162 |
– |
// << "[ " << vScale[2][0] << " , " << vScale[2][1] << " , " << vScale[2][2] << "]\n\n"; |
| 163 |
– |
|
| 164 |
– |
|
| 165 |
– |
// std::cerr << "myVel " << index << " in => " |
| 166 |
– |
// << myVel[0] << ", " << myVel[1] << ", " << myVel[2] << "\n"; |
| 167 |
– |
|
| 159 |
|
info->matVecMul3( vScale, myVel, sc ); |
| 169 |
– |
|
| 170 |
– |
// std::cerr << "sc " << index << " out => " |
| 171 |
– |
// << sc[0] << ", " << sc[1] << ", " << sc[2] << "\n"; |
| 160 |
|
} |
| 161 |
|
|
| 162 |
|
void NPTf::getPosScale(double pos[3], double COM[3], |
| 163 |
< |
int index, double sc[3]){ |
| 163 |
> |
int index, double sc[3]){ |
| 164 |
|
int j; |
| 165 |
|
double rj[3]; |
| 166 |
|
|
| 215 |
|
if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i]; |
| 216 |
|
} |
| 217 |
|
|
| 218 |
< |
if ((bigScale > 1.1) || (smallScale < 0.9)) { |
| 218 |
> |
if ((bigScale > 1.01) || (smallScale < 0.99)) { |
| 219 |
|
sprintf( painCave.errMsg, |
| 220 |
< |
"NPTf error: Attempting a Box scaling of more than 10 percent.\n" |
| 220 |
> |
"NPTf error: Attempting a Box scaling of more than 1 percent.\n" |
| 221 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
| 222 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
| 223 |
|
" [%lf\t%lf\t%lf]\n" |
| 227 |
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
| 228 |
|
painCave.isFatal = 1; |
| 229 |
|
simError(); |
| 230 |
< |
} else if (offDiagMax > 0.1) { |
| 230 |
> |
} else if (offDiagMax > 0.01) { |
| 231 |
|
sprintf( painCave.errMsg, |
| 232 |
< |
"NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n" |
| 232 |
> |
"NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n" |
| 233 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
| 234 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
| 235 |
|
" [%lf\t%lf\t%lf]\n" |
| 290 |
|
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
| 291 |
|
barostat_kinetic + barostat_potential; |
| 292 |
|
|
| 305 |
– |
// cout.width(8); |
| 306 |
– |
// cout.precision(8); |
| 307 |
– |
|
| 308 |
– |
// cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
| 309 |
– |
// "\t" << thermostat_potential << "\t" << barostat_kinetic << |
| 310 |
– |
// "\t" << barostat_potential << "\t" << conservedQuantity << endl; |
| 311 |
– |
|
| 293 |
|
return conservedQuantity; |
| 294 |
|
|
| 295 |
|
} |
