[19.11|15:09:40]    Active Learning Step  13:     1290 MD Steps (cumulative:     3359)
[19.11|15:09:40]    Active Learning Step  14:     2096 MD Steps (cumulative:     5455)
[19.11|15:09:40]    Active Learning Step  15:     3403 MD Steps (cumulative:     8858)
[19.11|15:09:40]    Active Learning Step  16:     5526 MD Steps (cumulative:    14384)
[19.11|15:09:40]    Active Learning Step  17:     8973 MD Steps (cumulative:    23357)
[19.11|15:09:40]    Active Learning Step  18:    14569 MD Steps (cumulative:    37926)
[19.11|15:09:40]    Active Learning Step  19:    23658 MD Steps (cumulative:    61584)
[19.11|15:09:40]    Active Learning Step  20:    38416 MD Steps (cumulative:   100000)
[19.11|15:09:40] Total number of MD Steps: 100000
[19.11|15:09:40] Max attempts per active learning step: 15
[19.11|15:09:40] 
[19.11|15:09:40] Running initial reference MD for constructing initial training set...
[19.11|15:09:49] ERROR: ERROR in initial reference engine MD: Coordinate constraints are not supported in MD calculations.
Job TIML1 has finished

该错误，是由于MD的Thermostat的Damping Constant没有设置导致。