Download Compilation Running Documentation
Download Instructions

OpenAtom is hosted using git and can be downloaded using the following command:

git clone

Recent commit history can be viewed here. You will also need to download either a stable version of Charm++ from this weblink or the nightly version using the following command:

git clone

Sample data sets can be obtained using one of the following commands:

git clone
git clone
git clone
git clone

Compilation Instructions

Before OpenAtom is compiled, one needs to get access to a compiled version of Charm++. Detailed instructions on compiling Charm++ can be obtained here. On a typical 64-bit linux machine, Charm++ can be compiled using the following command (executed within Charm++ directory):

./build charm++ netlrts-linux-x86_64 --with-production -j8 (production version)
./build charm++ netlrts-linux-x86_64 -j8 -g (debug version)

You will also need FFTW library, configured for double precision, to compile OpenAtom. The INSTALL file in OpenAtom provides detailed instruction for its compilation. Here is a quick summary: copy a machine specific configuration file ( from the makefiles directory to the OpenAtom base directory and rename it to Update the values of CHARMBASE and FFT_HOME in the beginning of the newly created If FFTW was built with –enable-type-prefix, you must enable DUAL_FFTW, otherwise set DUAL_FFTW_OFF. Customize the for any desired compilation/link flags etc. Now type "make", which should create a binary called OpenAtom in build directory on successful compilation.

Running OpenAtom

Before executing OpenAtom, obtain a dataset using the git command mentioned in the download section, and either place it in the data directory, or modify the w3210 variable in
If the dataset uses the old format, you will need to execute setup in dataset directory. setup is located in BASEDIR/util directory.
OpenAtom is to be executed as a Charm++ application, which is explained in detail at this link. The general syntax is as follows:

./charmrun +p<N> ./OpenAtom <path to cpaimd config> <path to water input>
(N is the number of processors to execute the job on)

On most machine layers (excluding net), a Charm++ application can also be launched in the same manner as an MPI application. For example, if built on top of MPI, one can launch OpenAtom as follows:

mpirun -np <N> ./OpenAtom <path to cpaimd config> <path to water input>

In the datasets downloaded using the command listed above, these files are located in the regression directory. You must also use tidy located in the util directory to clean up the dataset directory before performing a new run.


OpenAtom Manual [html] [pdf]
Parallel Implementation Details [html] [pdf]
Doxygen [html]