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softmaterialslab / nanoconfinement-md

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.
Apache License 2.0
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Example files and instructions updated #86

Closed kadupitiya closed 5 years ago

kadupitiya commented 5 years ago

@jadhao and @nasimanousheh:

  1. I updated the example files with a test (smaller simulation as well).
  2. I also enabled hierarchical make calls to ease the build, install and job submission process. Now you don't have to go to src directory to build and run a job.
  3. Example: First , go to the root directory: cd nanoconfinement-md Then, install the project: make cluster-install Next, submit a test job: make cluster-test-submit Then, clean the datafiles from the test job: make dataclean Fianlly, submit the job: make cluster-submit All outputs from the simulation will be stored in the bin folder when the simulation is completed. Check and compare files (ex: energy.out) inside the bin/outfiles directory; model.parameters.out contains info on the system. If you want to clean everything and create a new build, use: make clean
kadupitiya commented 5 years ago

@jadhao and @nasimanousheh: One more thing. I removed local computer instructions to GitHub pages.

jadhao commented 5 years ago

@kadupitiya @nasimanousheh approved!