| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 220 |
|
|
| 221 |
|
if( oldOrthoRhombic != frameData.orthoRhombic){ |
| 222 |
|
|
| 223 |
< |
if( frameData.orthoRhombic ) { |
| 224 |
< |
sprintf( painCave.errMsg, |
| 225 |
< |
"OpenMD is switching from the default Non-Orthorhombic\n" |
| 226 |
< |
"\tto the faster Orthorhombic periodic boundary computations.\n" |
| 227 |
< |
"\tThis is usually a good thing, but if you want the\n" |
| 228 |
< |
"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n" |
| 229 |
< |
"\tvariable ( currently set to %G ) smaller.\n", |
| 230 |
< |
orthoTolerance_); |
| 231 |
< |
painCave.severity = OPENMD_INFO; |
| 232 |
< |
simError(); |
| 233 |
< |
} |
| 234 |
< |
else { |
| 235 |
< |
sprintf( painCave.errMsg, |
| 236 |
< |
"OpenMD is switching from the faster Orthorhombic to the more\n" |
| 237 |
< |
"\tflexible Non-Orthorhombic periodic boundary computations.\n" |
| 238 |
< |
"\tThis is usually because the box has deformed under\n" |
| 239 |
< |
"\tNPTf integration. If you want to live on the edge with\n" |
| 240 |
< |
"\tthe Orthorhombic computations, make the orthoBoxTolerance\n" |
| 241 |
< |
"\tvariable ( currently set to %G ) larger.\n", |
| 242 |
< |
orthoTolerance_); |
| 243 |
< |
painCave.severity = OPENMD_WARNING; |
| 244 |
< |
simError(); |
| 245 |
< |
} |
| 223 |
> |
// It is finally time to suppress these warnings once and for |
| 224 |
> |
// all. They were annoying and not very informative. |
| 225 |
> |
|
| 226 |
> |
// if( frameData.orthoRhombic ) { |
| 227 |
> |
// sprintf( painCave.errMsg, |
| 228 |
> |
// "OpenMD is switching from the default Non-Orthorhombic\n" |
| 229 |
> |
// "\tto the faster Orthorhombic periodic boundary computations.\n" |
| 230 |
> |
// "\tThis is usually a good thing, but if you want the\n" |
| 231 |
> |
// "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n" |
| 232 |
> |
// "\tvariable ( currently set to %G ) smaller.\n", |
| 233 |
> |
// orthoTolerance_); |
| 234 |
> |
// painCave.severity = OPENMD_INFO; |
| 235 |
> |
// simError(); |
| 236 |
> |
// } |
| 237 |
> |
// else { |
| 238 |
> |
// sprintf( painCave.errMsg, |
| 239 |
> |
// "OpenMD is switching from the faster Orthorhombic to the more\n" |
| 240 |
> |
// "\tflexible Non-Orthorhombic periodic boundary computations.\n" |
| 241 |
> |
// "\tThis is usually because the box has deformed under\n" |
| 242 |
> |
// "\tNPTf integration. If you want to live on the edge with\n" |
| 243 |
> |
// "\tthe Orthorhombic computations, make the orthoBoxTolerance\n" |
| 244 |
> |
// "\tvariable ( currently set to %G ) larger.\n", |
| 245 |
> |
// orthoTolerance_); |
| 246 |
> |
// painCave.severity = OPENMD_WARNING; |
| 247 |
> |
// simError(); |
| 248 |
> |
// } |
| 249 |
|
} |
| 250 |
|
} |
| 251 |
|
|
