[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。