220 |
|
|
221 |
|
if (!have_target_temp) { |
222 |
|
sprintf( painCave.errMsg, |
223 |
< |
"NVT error: You can't use the NVT integrator without a targetTemp!\n" |
223 |
> |
"You can't use the NVT integrator without a targetTemp!\n" |
224 |
|
); |
225 |
|
painCave.isFatal = 1; |
226 |
+ |
painCave.severity = OOPSE_ERROR; |
227 |
|
simError(); |
228 |
|
return -1; |
229 |
|
} |
232 |
|
|
233 |
|
if (!have_tau_thermostat) { |
234 |
|
sprintf( painCave.errMsg, |
235 |
< |
"NVT error: If you use the constant temperature\n" |
236 |
< |
" integrator, you must set tauThermostat.\n"); |
235 |
> |
"If you use the constant temperature\n" |
236 |
> |
"\tintegrator, you must set tauThermostat.\n"); |
237 |
> |
painCave.severity = OOPSE_ERROR; |
238 |
|
painCave.isFatal = 1; |
239 |
|
simError(); |
240 |
|
return -1; |
242 |
|
|
243 |
|
if (!have_chi_tolerance) { |
244 |
|
sprintf( painCave.errMsg, |
245 |
< |
"NVT warning: setting chi tolerance to 1e-6\n"); |
245 |
> |
"In NVT integrator: setting chi tolerance to 1e-6\n"); |
246 |
|
chiTolerance = 1e-6; |
247 |
|
have_chi_tolerance = 1; |
248 |
+ |
painCave.severity = OOPSE_INFO; |
249 |
|
painCave.isFatal = 0; |
250 |
|
simError(); |
251 |
|
} |