DOI: 10.5281/zenodo.7924441
title: Deformation simulation results of Capriccio method coupled systems for conducting comparative one- and multidimensional studies on the coupling of the finite element method with particle-based techniques

description: readme_3Dresults.txt



Description:


This readme explains the content and path structure of the results obtained from a
deformation test conducted on slightly different MD-FE coupled systems performing the
Capriccio method in a three-dimensional space within the associated project thesis [1],
published on the following dataset: https://doi.org/10.5281/zenodo.7924367


Furthermore, input files and parameters as well as potential tables required to reproduce
the obtained data are provided as well.


The molecular dynamics (MD) part is executed in LAMMPS and the finite element (FE) method
part by a MATLAB script as described in Section 4.1 of [1]. The whole setup of the 3D
models is elaborated in Section 4.2 of [1]. A discussion of some results is given in
Chapter 6 of [1] in the context of assessing their comparability with the corresponding 1D
model.



Context:


[1] L. Laubert, "Establishing a framework for conducting comparative one- and
multidimensional studies on the coupling of the finite element method with
particle-based techniques", Project Thesis, Friedrich-Alexander-Universität
Erlangen-Nürnberg (FAU), 2023.



Contact:


Lukas Laubert
Institute of Applied Mechanics
Friedrich-Alexander-Universiät Erlangen-Nürnberg
Egerlandstraße 5
91058 Erlangen



License:


Creative Commons Attribution Non Commercial 4.0 International



Path structure and files:


- The ZIP compressed files each contain a folder containing all simulation files as well as
  postprocessing variables:
* /FE_data/ contains all output files after each FE simulation in each iteration step
* /MD_data/ contains all output files after each MD simulation in each iteration step
* /input_files/ contains the input FE model "cgps_dpd_c_1_2000.inp", the MD particle
  configurations "cgps_dpd_c_1_2000.data", the AP particle coordinates 
  "cgps_dpd_c_1_2000.ac" as well as further Abaqus CAE FE files that
  can be used to adapt the present FE model
* /input_parameters/ contains the parameter dataset; "Capriccio.prm" is the main parameter
  dataset, whose adaptations lead to similar adjustments in the other parameter files
* "Capriccio_FEMD_main_meggie_WZ.sh" is a shell script for executing simulations
* "job.out" is an output protocol that documents the progress of the simulations
* "Job.err" is an error protocol that documents detected errors during the simulations
* "log.lammps" logs MD parameter sets
* "meta.info" provides version information of used softwares among few other information
* "next_job.info" documents the next load step and iteration step that is to be executed
  when simulation jobs are restarted on the used computation cluser
* **_workspace_vars.mat comprises a set of postprocessing variables obtained by executing a
  postprocessing script provided by Capriccio group


- "md_dpd_main-CBpot-writeobs-sandw.in" is an input script that further defines and loads
  MD simulation parameter


- ***_table are potential tables applied during the MD simulations
* "Angle_table" lists the angle bending potential
* "Bond_table" lists the bond potentials
* "Nonbond_table" lists the non-bonded interaction potential