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Topics - mhaeri

Input files and parameters / Crash restart
September 16, 2023, 03:50:30 AM
I am running an isotherm set point on cluster and therefore need to restart it every few days.
recently the simulations have been crashing with Out Of Memory error.
I am trying to start with a higher memory request but it won't restart or start from scratch.
Right now I am getting the following error:

read binary file
Error in binary restart-file (ReadRestartFramework)
read binary file
Error in binary restart-file (ReadRestartFramework)
Input error in 'Component'-command: the number of the component 0 is already taken

where lies the problem?
Mas Haer
Input files and parameters / RDF for adsorption
July 22, 2023, 06:31:25 PM
Hi Professor Dubeldam,
I have a question about the implementation of rdf:
The RASPA documents contain a clear description of rdf calculation for pure fluids.
How can I get rdf for systems involving the adsorbent-adsorbate?
I know that rdf for adsorbate-adsorbent, as well as adsorbate-adsorbate, are routinely reported in the literature using RASPA.
But I am not sure how it is implemented. It looks like it is more than just replacing the box with the framework. Could you kindly provide me with a sample simulation.input script ?
Best regards,
General / GCMC vs MCNPT
May 02, 2023, 01:14:27 AM
Dear RASPA users,
I am trying to cross-check my molecular densities obtained from MCNPT by redoing it using GCMC ( i.e. replacing the Framework with a box only) .
Does that work in RASPA?
Mas Haer
I ran a full  MC simulation consisting of 10K init, 50K equil and 200K production runs.
I then tried to run a new simulation but using the binary file from the a.m. simulation as basis. it did work ( there was a Restart folder which I renamed to restartInit first and then ran a new short simulation with restart option ON in simulation.input and 0 init, 1000 equil and 50000 production. But I am getting very different energy values ( about 3 times). Where did I get it wrong?

ii. Also  I was wondering if it is possible to make a run in progress with 70K equil previously set in input file to extend to a higher cycle numebr say , 150K before production run has started ?
many thanks