(no subject)

Thank you very much for your responses!

@Adrian: I did suspect a method-related instability causing the spikes

but I didn’t think of the reasoning you suggested.

It sounds quite plausible and I would be extremely grateful if you could

point me to the right literature that suggests this possibility. I read

some papers that suggested that adding up the kinetic term nullifies

the spikes but that doesn’t apply in my case since I checked that there

are no atom crossings.

@Steve: I am dynamically allocating memory for the vector (of a

static length) in the constructor of the compute style and it gets
deallocated in the destructor. There is no other vector/array that is dynamically allocated inside the compute.

@Axel: Thanks for your suggestions! I will get back to you after trying them

out.

Thank you all once again!