Jonas Landsgesell

I think writing particles with multiple bonds in the format you proposed is possible. What is not possible so far is writing a bond which has 3 partners (e.g. for...

This requires a more changes in the way bonds are written by the h5md part in espresso. Won't fix now. Am Sa., 3. Nov. 2018, 10:07 hat RudolfWeeber geschrieben: >...

In the following comes some *speculation*: To me the jump looks like being caused by a wrong scaling factor within the outer layers. The trend of the curve looks similar,...

>the core base class ReactionAlgorithm sets the non-interacting type to 100 Particles of this type are non-physical (just for algorithmic reasons in the MC code) and exist only temporarily (i.e....

>are single particle MC moves efficient? It depends on the system. The fundamental problem with it, is that the correlations are high, resulting in the need of having to perform...

Do we have runtime measurements for a charged system? I have the impression that in this case most time is spent in the coulomb energy computation. If this part is...

> And the main advantage is that with efficient MC Espresso is able to perform Grand-Canonical simulations! You can already do this now (It was excessively used by me and...

> The preferred way to fix this by calculating the particles counts on demand in the reaction ensemble on the front end What mechanism do you have in mind? The...

I like your thoughts! From my experience there is a need in developer teams for quickly being able to deploy small demonstrations/ some exploratory data analysis for others who only...

@luckyhug did you consider down casting numerical values from e.g. float64 to float16 already? This could reduce your memory consumption by a factor of 4.