Examples

Examples can be found in the examples/ directory on github.

Running StructOpt

StructOpt can be run on a single processor or in parallel using MPI. Depending on the cluster/environment you are using, you may need to load the following modules:

module load lammps-31Jan14
module load compile/intel
module load mpi/intel/openmpi-1.10.2

StructOpt can be run serially using the following command:

python $STRUCTOPT_HOME/structopt/optimizers/genetic.py structopt.in.json

In a parallel environment with N processors, StructOpt can be run with the following command:

mpirun -n N python $STRUCTOPT_HOME/structopt/optimizers/genetic.py structopt.in.json

The output will exist in the folder the command was run from.