For NYU HPC users

Symmetry Function and LAMMPS code

We will use NYU’s high-performance computer, GREENE, as an example. If you do not have access to the account, visit the NYU HPC account page to request access or download the appropriate softwares on your computer.

Greene computing cluster

On Greene, we tested with the following modules.

module load intel/19.1.2
module load openmpi/intel/4.1.1

After 2024 March HPC update, we also need to use GCC module as well. If you cannot compile symmery function files, make sure you load the following module as well.

module load gcc/10.2.0

Rusalka computing cluster

On Rusalka, we tested on older version of intel and openmpi. If you load the following modules, it should work.

module load intel/17.0.0.098
module load openmpi/3.1.3

Neural Network Classification Code

Greene computing cluster

On Greene, all the necessary Intel MKL libraries and compilers should be installed. They are accessible by loading the corresponding modules, e.g.

module load openmpi/intel/4.1.1

Then the provided Makefile can be use and the code is compiled by

make

which will produce an executable ml-classification.exe. This executable will run in parallel with the number of threads given in the input file.

Rusalka computing cluster

On Rusalka, all the necessary Intel MKL libraries and compilers should be installed. They are accessible by loading the corresponding modules, e.g.

module load intel/17.0.0.098
module load openmpi/3.1.3

Then the provided Makefile can be use and the code is compiled by

make

which will produce an executable ml-classification.exe. This executable will run in parallel with the number of threads given in the input file.