Hello Everyone, When I calculate the MD with CP2K. Some overlapped steps appear in the new trajectory file after RESTART the MD. For example, I already get the MD output of i=3906, ... 773 i = 3906, time = 1953.000, E = -4474.7541142663 N 18.9864963170 8.7518562091 10.6256224398 O 18.5387553608 9.8006093920 11.1299284364 O 18.3563092587 7.6487763074 10.7699162566 O 20.0918231195 8.7474007752 9.9520189788 --- H 11.0477142399 10.5711430820 17.8516880476 H 10.3012118921 9.3683700815 18.6096133300 So when we restart the MD again, I expect that the 3907th step will come out. But the result is 3901st step, 3902nd steps, 3903rd steps,.... then I have two 3901st,3902nd,..., 3906th step. Unfortunately, the data is different between the two "3901th step" trojectory (for, 3902nd, 3903rd,...,3906th step as well). 773 i = 3901, time = 1950.500, E = -4474.7861914555 N 18.9915342896 8.7315755847 10.6140689267 O 18.5431556496 9.7796178151 11.1373780816 O 18.3407752730 7.6450796766 10.7633629707 O 20.1093185435 8.7631643653 9.9548188259 ... 773 i = 3902, time = 1951.000, E = -4474.7782316820 N 18.9900734976 8.7359794467 10.6165886903 O 18.5428202911 9.7832959747 11.1359394674 O 18.3441426920 7.6460054209 10.7644822741 O 20.1059971546 8.7607514539 9.9543488296 ... ... Since there is a jump between the energy (position) of the 3906th step in the last MD trajectory and the energy (position) in the 3901st step in the current one, some calculation, such as time correlation function, will be not accurate. So it is better to solve this problem. Does anyone know the possible reasons for this overlapped trajectory? Thanks a lot advanced. Jia