Installation

• reference: https://compphysvienna.github.io/n2p2/topics/build.html

Requirements

• GSL
• Eigen >= 3.3

Clone n2p2 from GitHub

$ git clone git@github.com:CompPhysVienna/n2p2.git

Modify n2p2/src/makefile.intel

PROJECT_CFLAGS=-O3 -xHost -std=c++11 -ipo -qopenmp
PROJECT_GSL=<path-to-gsl>/gsl/include
PROJECT_EIGEN=<path-to-eigen>

Execute in n2p2/src

$ make all COMP=intel

Write path to .bashrc

export LD_LIBRARY_PATH="<path-to-n2p2>/lib/:$LD_LIBRARY_PATH"
export PATH="<path-to-n2p2>/bin/:$PATH"

Run n2p2 code

easy example

#$ -S /usr/bin/bash  
#$ -cwd
#$ -q xh1.q
#$ -pe x24 24
#$ -j y
#$ -N n2p2

module load intel/2020.2.254
module load intelmpi/2020.2.254
export OMP_NUM_THREADS=1
export I_MPI_PIN=1

export LD_LIBRARY_PATH="<path-to-n2p2>/lib/:$LD_LIBRARY_PATH"
export PATH="<path-to-n2p2>/bin/:$PATH"

ln -fs <path-to-n2p2>/examples/nnp-train/LJ/input.data
ln -fs <path-to-n2p2>/examples/nnp-train/LJ/input.nn
ln -fs <path-to-n2p2>/examples/nnp-train/LJ/scaling.data

nnp-train