Recent posts

#91

General / Re: Inquiry regarding reconven...

Last post by kokojiang - June 24, 2023, 08:46:18 AM

Hi, actually I met with the same problem. I still dont know how to solve this yet. I tried this to make it continue, but I DONT know if it is correct:

1.Copy the whole simulation files, including input,output...
2.Rename  "Restart" folder to "RestartInitial"
3.Add "RestartFile  yes" to the simulation.input file and run

This will start new simulation cycles after the last results.

In the Raspa manual, it says "ContinueAfterCrash yes" will work, however, I tried it many times and it won't. My senior said he used to run it successfully, but now he can't either. Maybe this is becuase we uploaded Raspa to the latest version?

I also tried to interrupt some still running simulations, change the input file, increase the number of cycles, add "ContinueAfterCrash yes", and continue. After this, I checked the output file, it still continue after the original inputfile, not the one I changed. For example, the origin inputfile:"NumberOfCycles   100000", changed to "NumberOfCycles   200000", it still finished at 100000 sycles.

I am still finding a way that can continue the simulation in the same outputfile directory.

#92

Input files and parameters / Re: using grids for energy bia...

Last post by wei123 - June 22, 2023, 09:05:35 AM

Yes, the adsorption using the grid was much higher than without using the grid (about 10 times more already within a few thousand MC steps until I stopped the simulation, and the adsorption increases continuously as the simulation runs). I assume it is because the framework was charged, because the energy grid was created for the framework without the presence of cations.

#93

General / Re: RxMC ensemble

Last post by Mohammad Ahmadi - June 18, 2023, 08:47:52 AM

I mean the sentence "how can the values of TranslationProbability, RotationProbability, ReinsertionProbability be calculated?"
  That is, is there a formula to calculate these values or do they have to be guessed؟

#94

General / Re: RxMC ensemble

Last post by Mohammad Ahmadi - June 18, 2023, 08:24:14 AM

The meaning of fluctuating behavior is that, for example, in a temperature range, the results obtained from the conversion behave like a sine function and do not have a specific trend, sometimes they increase and sometimes decrease.

#95

General / Re: Atomization energies in pa...

Last post by David Dubbeldam - June 13, 2023, 02:11:06 PM

In RASPA2 you input the final result: the partition-factor. In more recent RASPA versions the Log of the partition function to avoid over/underflow.
It is an user input, and up to the user to compute it.

#96

Input files and parameters / Re: pseudo_atom radii

Last post by David Dubbeldam - June 13, 2023, 02:09:19 PM

You can look these radii up in handbooks.

#97

General / Re: About Atoms named xx+numbe...

Last post by David Dubbeldam - June 13, 2023, 02:02:28 PM

You could modify the RASPA code, or label the atoms differently.

#98

Output files / Re: ENERGY DRIFT

Last post by David Dubbeldam - June 13, 2023, 02:00:25 PM

I would modify the force field. One of the options is to put a hard-sphere potential around the hydrogen to shield it from overlap.

[pairs]

#99

General / Re: radial distribution funct...

Last post by David Dubbeldam - June 13, 2023, 01:58:25 PM

That is not implemented. Usually, these should be the same, since you are looping of interaction-pairs.

#100

Simulation algorithms and theory / Re: MSD of MD

Last post by David Dubbeldam - June 13, 2023, 01:52:53 PM

Are you using the official version from https://github.com/iraspa/raspa2 ?
Versions by other people (not us) via python-use reportedly can show this issue.

If so, check that it actually writes output by running MUCH shorter (10 cycles) and check all the output.
In the output-file it should say whether it computes MSD or not.