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Install

Download

Type the following command in the terminal.

git clone https://github.com/ryokbys/nap.git

This will create a directory of name nap in the current working directory.

Or download the source code of current version of the whole packange from the Github site, https://github.com/ryokbys/nap.

Requirements

pmd and fitpot can be executed in Unix/Linux, macOS X (and Windows) with using the following compiler and library (list shows tested versions),

  • Fortran compiler
    • GNU fortran (9.3.0)
    • Intel Fortran (19.0.4.243)
    • PGI Fortran (19.9)
    • FUJITSU fortran (4.2.1)
  • MPI library
    • OpenMPI (4.0.3)
    • Intel MPI (19.0.4.243)

nappy utility program can be used with Python-3.x.x, and are dependent on some python packages such as,

  • numpy
  • scipy
  • pandas
  • docopt
  • ase
  • spglib

Build pmd and fitpot

If You downloaded nap-master.zip file from the site, you can get a nap-master directory when you unzip the zip file. For the ease of following explanation, change the directory name to nap.

unzip nap-master.zip
mv nap-master nap

Then you can compile pmd and fitpot programs as following,

cd nap/
./configure --prefix=$(pwd)
make pmd fitpot

If you get an error of finding an MPI Fortran compiler when you are running configure, you have to find an MPI Fortran compiler or ask the system administrator and do configure again by specifying the path to the MPI Fortran compiler as,

FC=<path/to/fortran-compiler> ./configure --prefix=$(pwd)

Note

If you get an error related to C preprocessor such as,

configure: error: C preprocessor "/lib/cpp" fails sanity check

you may have to specify true C preprocessor path to configure command by adding an option like CPP=/usr/bin/cpp.

Although the pmd command should be available with this compilation, this pmd may not be optimized to the system in which it is compiled. You might need to add some options relevant for the system in which it is compiled.

gfortran and openmpi (not OpenMP)

In the case of gfortran with openmpi,

./configure --prefix=$(pwd) FCFLAGS="-O2 -g"

The optimization option over -O3 seems to cause some errors depending on the version of gfortran, so it is recommended to use -O2 optimization option. If you want to compile with OpenMP functionalities, you should add -fopenmp in the FCFLAGS.

When you are debugging, you may had better set some warning and checking options enabled as follows.

./configure --prefix=$(pwd) FCFLAGS="-O2 -g -fbounds-check -Wuninitialized -fbacktrace"

Note

Compilation with LLVM version gcc is not tested. Use Homebrew version of gcc and openmpi.

Note

If the compilation stops with the errors "Type mismatch between ..." on MPI routines with using gcc version 10.x.x, you can skip the errors by adding the FCFLAGS option -fallow-argument-mismatch. This should not cause any change to pmd results.

Intel Fortran compiler

If you can use Intel Fortran Compilerifort in your system, the configure command would be like,

./configure --prefix=$(pwd) FCFLAGS="-xHOST -O3 -ip -ipo -no-prec-div"

The options -ip and -ipo have to do with inline expansions and are relevant to the efficiency of pmd.

PGI fortran compiler

If the MPI fortran command mpif90 is linked to PGI fortran compiler, you can use the compiler by just specifying the compiler path as,

FC=/path/to/mpif90 ./configure --prefix=$(pwd) FCFLAGS='-Minfo -O2 -g'

Fujitsu Fortran in Flow-FX

Since some time ago the compilation had become failed on computation node, so one has to compile on login node using cross-compilers as follows,

./configure --prefix=$(pwd) FCFLAGS="-Kfast" --host=sparc64
make pmd fitpot
exit

The option --host=sparc64 is required to specify which architecture is targeted by the execution file. If you want to use OpenMP functionalities, you should add -Kopenmp in the FCFLAGS.

Fujitsu Fortran in CX400

In the case of Fujitsu Fortran compiler mpifrt in CX400,

./configure --prefix=$(pwd) FCFLAGS="-Kfast,parallel"

Helios in Rokkasho-mura

It is Linux OS on Intel CPU, and the compilation seems to be basic one. But one needs to add specific options as following,

./configure --prefix=$(pwd) FC=mpiifort FCFLAGS="-xAVX -O3 -ip -ipo -g -CB"

If you don\'t specify the mpiifor explicitly, ifort is set by default and the compilation does not work correctly.

Notes on OpenMP

The OpenMP parallelization become available since v0.10.10 or rev210714. It is enabled if appropriate option is given for FCFLAGS, such as -fopenmp in the case of gfortran.

The number of threads used by OpenMP must be provided by the environment variable OMP_NUM_THREADS, e.g.,

export OMP_NUM_THREADS=4

Note

OpenMP parallelization is not implemented in all the interatomic potentials, please check the parallel efficiency of OpenMP parallelization before the production run.

Note

When using OpenMP and MPI at the same time, you may need to add an option --bind-to none to mpirun, otherwise the efficiency becomes extremely bad.

Note

Parallelization balance between OpenMP and MPI depends on the number of atoms and/or the size of the system. Usually assigning as many cores as possible inside a node to OpenMP and set the number of nodes as MPI parallelization would be an appropriate strategy.

Setup nappy

Since rev220118 or v0.10.12

At the root nap directory, type,

python setup.py sdist
pip install -e .

Then the nappy-related commands, napsys and fp, will be installed and you should be able to find them using which command. And also a python package nappy will be available. You can check by the following command.

python -c 'import nappy; print(nappy.__file__)'

If you want to call pmd from nappy, you should compile the wrapper program and make python package that can call pmd from python as follows,

cd nappy/pmd
make pmd_wrapper

For this to be done correctly, you should set include and lib directories of MPI library correctly in the makefile. This depends on the system you use and thus it is not easy to write precisely here. You had better leave a question or comment on github issues.

Before rev220118 or v0.10.12

To use nappy in python program, it is required to add a path to nap/nappy directory to the environment variable PYTHONPATH. You can set this permanently by adding the following line to ~/.bash_profile in case of bash and ~/.zshrc in case of zsh,

export PYTHONPATH=${PYTHONPATH}:/path/to/nap

You can check whether the path to nappy is added to PYTHONPATH by the following command, :

python -c 'import nappy; print(nappy.__file__)'

Tests

There are some examples in nap/examples/ directory and all the examples contain reference outputs that should be written out when programs are correctly performed.

Quick test (available since v0.10.1 or rev201130)

You can perform regresssion tests of pmd and fitpot programs as follows.

$ cd nap/
$ make test

The test for fp.py can be performed by the following command from nap/ directory, which could take a fiew minutes since it calls several MD runs in every iteration.

$ make test-fp

If these tests are fine, they show messages like PASS: examples/xxxxx, otherwise they will show FAIL: examples/xxxx.

Examples used for above tests

Examples for pmd

There are three examples for pmd program,

  • nap/examples/pmd_W -- a simple MD using a potential with given parameters.
  • nap/exampels/pmd_BVS_LLZO -- an MD using screened Coulomb, Morse and angular potentials whose parameters are optimized using fp.py program.
  • nap/examples/pmd_DNN_SiO -- an MD using a neural-network potential whose parameters are optimized using fitpot program.

In an example directory, you can run pmd program by using mpirun command as,

$ mpirun -np 1 /path/to/pmd

You can test whether the pmd program is built correctly or does not degrade after development by comparing its standard output with out.pmd.REF file in the directory.

For example, the potential energies that can be extracted from out.pmd.REF as,

$ grep 'Potential energy' out.pmd.REF
Potential energy=       -463.72014 eV =     -8.587 eV/atom
Potential energy=       -460.77567 eV =     -8.533 eV/atom

are the potential energies of the system before and after the MD run. These should be identical in the test run. And also, kinetic energy, puressure and temperature of the system after the MD run are shown within the last 10 lines that can be used for the test.

An example for fitpot

In the nap/examples/fitpot_DNN_SiO directory, you can test the fitpot program by using mpirun command as,

$ mpirun -np 1 /path/to/fitpot

by comparing its standard output with out.fitpot.REF.

For example, RMSEs of energy, force and stress are shown in lines starting with ENERGY:, FORCE: and STRESS:, respectively, whose last values are within the last 10 lines. These values should be identical or resonably close in the test run.