Showing posts with label Packmol. Show all posts
Showing posts with label Packmol. Show all posts

Friday, October 14, 2016

LAMMPS Tools and Packmol with Intel Fortran

PACKMOL information can be obtained from http://www.ime.unicamp.br/~martinez/packmol/userguide.shtml#conv

Installing can be found at http://www.ime.unicamp.br/~martinez/packmol/userguide.shtml#comp

 1. Compile Packmol with Intel Fortran
# tar -zxvf packmol.tar.gz
# cd packmol
# ./configure ifort
# make

2. LAMMPS Tools
# git clone https://github.com/jdevemy/lammps-tools.git
# cd lammps-tools
# python setup.py build
# sudo python setup.py install

3. Make sure the Python has the following libraries in create_conf (sys, os, logging, argparse, math random) 4. Make sure the Python (if you install lammps-tool)
# export PYTHONPATH=/home/user1/Downloads/lammps-tools-master/lib
# ./create_conf