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GPU enabled RSoXS simulation (1.1.7.0)

Installing Docker

On Ubuntu you can use the command to install docker:

sudo apt-get install docker
sudo apt-get install docker.io

Launching Docker

sudo docker pull maksbh/CyRSoXS:latest

To get the imageID run:

sudo docker images

It will show the output as:

REPOSITORY          TAG                 IMAGE ID            CREATED             SIZE
maksbh/CyRSoXS     latest              655455b309d5        17 minutes ago      4.77GB

Installing CyRSoXS

First you need to run the docker interactively:

sudo docker run -it $IMAGE_ID

Then run the following command:

cd; ./configure;

Note that you might need to change the configuration file. The contents are:

#clone the git repository
git clone https://bitbucket.org/baskargroup/cy-rsoxs.git

# Go into the directory
cd CyRSoXS;

# Update the PyBind submodule
git submodule update --init --recursive

# Make the build directory
mkdir build; cd build;

#Cmake command
cmake .. -DCMAKE_BUILD_TYPE=Release -DHDF5_DIR=/root/Dependencies/CMake-hdf5-1.10.5/build/_CPack_Packages/Linux/TGZ/HDF5-1.10.5-Linux/HDF_Group/HDF5/1.10.5/share/cmake/hdf5 -DDLEVEL2=Yes -DNUM_MATERIAL=4

#Make the executable
make

Contributors

This software was developed at Iowa State University in collaboration with NIST. The Iowa State team provided expertise in high performance computing, and the NIST team provided scientific expertise on the RSoXS technique.

Iowa State University

  • Kumar Saurabh
  • Adarsh Krishnamurthy
  • Baskar Ganapathysubramanian

NIST

  • Eliot Gann
  • Dean M. DeLongchamp
  • Peter J. Dudenas
  • Tyler B. Martin
  • Peter Beaucage

Acknowledgement

We thank the Office of Naval Research Multidisciplinary University Research Initiative (ONR MURI) Center for Self-Assembled Organic Electronics for providing support for this work.

Contact

Questions and comments should be sent to Dr. Baskar Ganapathysubramanian at baskarg@iastate.edu or Dr. Adarsh Krishnamurthy at adarsh@iastate.edu or Dr. Dean DeLongchamp at dean.delongchamp@nist.gov