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
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