sync with GH

If you uncomment the "dump image"_dump_image.html line(s) in the input

script a series of JPG images will be produced by the run (assuming

you built LAMMPS with JPG support; see "Section start

2.2"_Section_start.html for details).  These can be viewed

you built LAMMPS with JPG support; see "Section

2.2"_Section_start.html#start_2 for details).  These can be viewed

individually or turned into a movie or animated by tools like

ImageMagick or QuickTime or various Windows-based tools.  See the

"dump image"_dump_image.html doc page for more details.  E.g. this

correspond by name to a USER package.  They contain scripts that

illustrate how to use the command(s) provided in that package.  Many

of the sub-directories have their own README files which give further

instructions.  See the "Section packages"_Section_packages.html doc

instructions.  See the "Section 4"_Section_packages.html doc

page for more info on specific USER packages.

"COMPRESS"_#COMPRESS, I/O compression, Axel Kohlmeyer (Temple U), "dump */gz"_dump.html, -, -

"CORESHELL"_#CORESHELL, adiabatic core/shell model, Hendrik Heenen (Technical U of Munich), "Section 6.6.25"_Section_howto.html#howto_25, coreshell, -

"DIPOLE"_#DIPOLE, point dipole particles, -, "pair_style dipole/cut"_pair_dipole.html, dipole, -

"GPU"_#GPU, GPU-enabled styles, Mike Brown (ORNL), "Section accelerate"_accelerate_gpu.html, gpu, lib/gpu

"GPU"_#GPU, GPU-enabled styles, Mike Brown (ORNL), "Section 5.3.1"_accelerate_gpu.html, gpu, lib/gpu

"GRANULAR"_#GRANULAR, granular systems, -, "Section 6.6.6"_Section_howto.html#howto_6, pour, -

"KIM"_#KIM, openKIM potentials, Smirichinski & Elliot & Tadmor (3), "pair_style kim"_pair_kim.html, kim, KIM

"KOKKOS"_#KOKKOS, Kokkos-enabled styles, Trott & Moore (4), "Section 5"_accelerate_kokkos.html, kokkos, lib/kokkos

"KOKKOS"_#KOKKOS, Kokkos-enabled styles, Trott & Moore (4), "Section 5.3.3"_accelerate_kokkos.html, kokkos, lib/kokkos

"KSPACE"_#KSPACE, long-range Coulombic solvers, -, "kspace_style"_kspace_style.html, peptide, -

"MANYBODY"_#MANYBODY, many-body potentials, -, "pair_style tersoff"_pair_tersoff.html, shear, -

"MEAM"_#MEAM, modified EAM potential, Greg Wagner (Sandia), "pair_style meam"_pair_meam.html, meam, lib/meam

"MC"_#MC, Monte Carlo options, -, "fix gcmc"_fix_gcmc.html, -, -

"MOLECULE"_#MOLECULE, molecular system force fields, -, "Section 6.6.3"_Section_howto.html#howto_3, peptide, -

"OPT"_#OPT, optimized pair styles, Fischer & Richie & Natoli (2), "Section accelerate"_accelerate_opt.html, -, -

"OPT"_#OPT, optimized pair styles, Fischer & Richie & Natoli (2), "Section 5.3.5"_accelerate_opt.html, -, -

"PERI"_#PERI, Peridynamics models, Mike Parks (Sandia), "pair_style peri"_pair_peri.html, peri, -

"POEMS"_#POEMS, coupled rigid body motion, Rudra Mukherjee (JPL), "fix poems"_fix_poems.html, rigid, lib/poems

"PYTHON"_#PYTHON, embed Python code in an input script, -, "python"_python.html, python, lib/python

on how to build the library.  If it is not listed as lib/package, then

it is a third-party library not included in the LAMMPS distribution.

See details on all of this below for individual packages.

p.s.: are we ever going to get commit messages from you? ;-)

:line

Make.py -p ^asphere -a machine :pre

Supporting info: "Section howto 6.14"_Section_howto.html#howto_14,

Supporting info: "Section 6.14"_Section_howto.html#howto_14,

"pair_style gayberne"_pair_gayberne.html, "pair_style

resquared"_pair_resquared.html,

"doc/PDF/pair_gayberne_extra.pdf"_PDF/pair_gayberne_extra.pdf,

core/shell model for polarizability.  The compute temp/cs command

measures the temperature of a system with core/shell particles.  The

pair styles augment Born, Buckingham, and Lennard-Jones styles with

core/shell capabilities.  See "Section howto

6.26"_Section_howto.html#howto_26 for an overview of how to use the

package.

core/shell capabilities.  See "Section 6.26"_Section_howto.html#howto_26

for an overview of how to use the package.

To install via make or Make.py:

Make.py -p ^coreshell -a machine :pre

Supporting info: "Section howto

6.26"_Section_howto.html#howto_26, "compute temp/cs"_compute_temp_cs.html,

Supporting info: "Section 6.26"_Section_howto.html#howto_26,

"compute temp/cs"_compute_temp_cs.html,

"pair_style born/coul/long/cs"_pair_cs.html, "pair_style

buck/coul/long/cs"_pair_cs.html, pair_style

lj/cut/coul/long/cs"_pair_lj.html, examples/coreshell

Contents: Dozens of pair styles and a version of the PPPM long-range

Coulombic solver for NVIDIA GPUs.  All of them have a "gpu" in their

style name.  "Section accelerate gpu"_accelerate_gpu.html gives

style name.  "Section 5.3.1"_accelerate_gpu.html gives

details of what hardware and Cuda software is required on your system,

and how to build and use this package.  See the KOKKOS package, which

also has GPU-enabled styles.

Make.py -p ^gpu -a machine :pre

Supporting info: src/GPU/README, lib/gpu/README, "Section

acclerate"_Section_accelerate.html, "Section accelerate

gpu"_accelerate_gpu.html, Pair Styles section of "Section commands

3.5"_Section_commands.html#cmd_5 for any pair style listed with a (g),

Supporting info: src/GPU/README, lib/gpu/README,

"Section 5.3"_Section_accelerate.html#acc_3,

"Section 5.3.1"_accelerate_gpu.html,

Pair Styles section of "Section 3.5"_Section_commands.html#cmd_5

for any pair style listed with a (g),

"kspace_style"_kspace_style.html, "package gpu"_package.html,

examples/accelerate, bench/FERMI, bench/KEPLER

Make.py -p ^granular -a machine :pre

Supporting info: "Section howto 6.6"_Section_howto.html#howto_6, "fix

Supporting info: "Section 6.6"_Section_howto.html#howto_6, "fix

pour"_fix_pour.html, "fix wall/gran"_fix_wall_gran.html, "pair_style

gran/hooke"_pair_gran.html, "pair_style

gran/hertz/history"_pair_gran.html, examples/pour, bench/in.chute

which run with the Kokkos library to provide optimization for

multicore CPUs (via OpenMP), NVIDIA GPUs, or the Intel Xeon Phi (in

native mode).  All of them have a "kk" in their style name.  "Section

accelerate kokkos"_accelerate_kokkos.html gives details of what

5.3.3"_accelerate_kokkos.html gives details of what

hardware and software is required on your system, and how to build and

use this package.  See the GPU, OPT, USER-INTEL, USER-OMP packages,

which also provide optimizations for the same range of hardware.

below, you can use the Make.py script with its "-kokkos" option to

choose which hardware to build for.  Type "python src/Make.py -h

-kokkos" to see the details.  If these methods do not work on your

system, you will need to read the "Section accelerate

kokkos"_accelerate_kokkos.html doc page for details of what

Makefile.machine settings are needed.

system, you will need to read the "Section 5.3.3"_accelerate_kokkos.html

doc page for details of what Makefile.machine settings are needed.

To install via make or Make.py for each of 3 hardware options:

Make.py -p ^kokkos -a machine :pre

Supporting info: src/KOKKOS/README, lib/kokkos/README, "Section

acclerate"_Section_accelerate.html, "Section accelerate

kokkos"_accelerate_kokkos.html, Pair Styles section of "Section

commands 3.5"_Section_commands.html#cmd_5 for any pair style listed

with a (k), "package kokkos"_package.html,

Supporting info: src/KOKKOS/README, lib/kokkos/README,

"Section 5.3"_Section_accelerate.html#acc_3,

"Section 5.3.3"_accelerate_kokkos.html,

Pair Styles section of "Section 3.5"_Section_commands.html#cmd_5

for any pair style listed with a (k), "package kokkos"_package.html,

examples/accelerate, bench/FERMI, bench/KEPLER

:line

Building with the KSPACE package requires a 1d FFT library be present

on your system for use by the PPPM solvers.  This can be the KISS FFT

library provided with LAMMPS, or 3rd party libraries like FFTW or a

vendor-supplied FFT library.  See step 6 of "Section start

vendor-supplied FFT library.  See step 6 of "Section

2.2.2"_Section_start.html#start_2_2 of the manual for details of how

to select different FFT options in your machine Makefile.  The Make.py

tool has an "-fft" option which can insert these settings into your

Make.py -p ^kspace -a machine :pre

Supporting info: "kspace_style"_kspace_style.html,

"doc/PDF/kspace.pdf"_PDF/kspace.pdf, "Section howto

6.7"_Section_howto.html#howto_7, "Section howto

6.8"_Section_howto.html#howto_8, "Section howto

6.9"_Section_howto.html#howto_9, "pair_style coul"_pair_coul.html,

other pair style command doc pages which have "long" or "msm" in their

style name, examples/peptide, bench/in.rhodo

"doc/PDF/kspace.pdf"_PDF/kspace.pdf,

"Section 6.7"_Section_howto.html#howto_7,

"Section 6.8"_Section_howto.html#howto_8,

"Section 6.9"_Section_howto.html#howto_9,

"pair_style coul"_pair_coul.html, other pair style command doc pages

which have "long" or "msm" in their style name,

examples/peptide, bench/in.rhodo

:line

Supporting info: 

Examples: Pair Styles section of "Section commands

Examples: Pair Styles section of "Section

3.5"_Section_commands.html#cmd_5, examples/comb, examples/eim,

examples/nb3d, examples/vashishta

"dihedral_style"_dihedral_style.html,

"improper_style"_improper_style.html, "pair_style

hbond/dreiding/lj"_pair_hbond_dreiding.html, "pair_style

lj/charmm/coul/charmm"_pair_charmm.html, "Section howto

6.3"_Section_howto.html#howto_3, examples/micelle, examples/peptide,

bench/in.chain, bench/in.rhodo

lj/charmm/coul/charmm"_pair_charmm.html,

"Section 6.3"_Section_howto.html#howto_3,

examples/micelle, examples/peptide, bench/in.chain, bench/in.rhodo

:line

Contents: A handful of pair styles with an "opt" in their style name

which are optimized for improved CPU performance on single or multiple

cores.  These include EAM, LJ, CHARMM, and Morse potentials.  "Section

accelerate opt"_accelerate_opt.html gives details of how to build and

5.3.5"_accelerate_opt.html gives details of how to build and

use this package.  See the KOKKOS, USER-INTEL, and USER-OMP packages,

which also have styles optimized for CPU performance.

Make.py -p ^opt -a machine :pre

Supporting info: "Section acclerate"_Section_accelerate.html, "Section

accelerate opt"_accelerate_opt.html, Pair Styles section of "Section

commands 3.5"_Section_commands.html#cmd_5 for any pair style listed

with an (o), examples/accelerate, bench/KEPLER

Supporting info: "Section 5.3"_Section_accelerate.html#acc_3,

"Section 5.3.5"_accelerate_opt.html, Pair Styles section of

"Section 3.5"_Section_commands.html#cmd_5 for any pair style

listed with an (t), examples/accelerate, bench/KEPLER

:line

Contents: A "python"_python.html command which allow you to execute

Python code from a LAMMPS input script.  The code can be in a separate

file or embedded in the input script itself.  See "Section python

11.2"_Section_python.html" for an overview of using Python from

file or embedded in the input script itself.  See "Section

11.2"_Section_python.html#py-2 for an overview of using Python from

LAMMPS and for other ways to use LAMMPS and Python together.

Building with the PYTHON package assumes you have a Python shared

library available on your system, which needs to be a Python 2

version, 2.6 or later.  Python 3 is not supported.  The build uses the

contents of the lib/python/Makefile.lammps file to find all the Python

version, 2.6 or later.  Python 3 is not yet supported.  The build uses

the contents of the lib/python/Makefile.lammps file to find all the Python

files required in the build/link process.  See the lib/python/README

file if the settings in that file do not work on your system.  Note

that the Make.py script has a "-python" option to allow an alternate

Contents: A collection of multi-replica methods that are used by

invoking multiple instances (replicas) of LAMMPS

simulations. Communication between individual replicas is performed in

different ways by the different methods.  See "Section howto

different ways by the different methods.  See "Section

6.5"_Section_howto.html#howto_5 for an overview of how to run

multi-replica simulations in LAMMPS.  Multi-replica methods included

in the package are nudged elastic band (NEB), parallel replica

Make.py -p ^replica -a machine :pre

Supporting info: "Section howto 6.5"_Section_howto.html#howto_5,

Supporting info: "Section 6.5"_Section_howto.html#howto_5,

"neb"_neb.html, "prd"_prd.html, "tad"_tad.html, "temper"_temper.html,

"run_style verlet/split"_run_style.html, examples/neb, examples/prd,

examples/tad

"USER-EFF"_#USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, -

"USER-FEP"_#USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferrand), "compute fep"_compute_fep.html, USER/fep, -, -

"USER-H5MD"_#USER-H5MD, dump output via HDF5, Pierre de Buyl (KU Leuven), "dump h5md"_dump_h5md.html, -, -, lib/h5md

"USER-INTEL"_#USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_accelerate_intel.html, examples/intel, -, -

"USER-INTEL"_#USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section 5.3.2"_accelerate_intel.html, examples/intel, -, -

"USER-LB"_#USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -

"USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -

"USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -

"USER-MANIFOLD"_#USER-MANIFOLD, motion on 2d surface, Stefan Paquay (Eindhoven U of Technology), "fix manifoldforce"_fix_manifoldforce.html, USER/manifold, "manifold"_manifold, -

"USER-MOLFILE"_#USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE

"USER-OMP"_#USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_accelerate_omp.html, -, -, -

"USER-OMP"_#USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section 5.3.4"_accelerate_omp.html, -, -, -

"USER-PHONON"_#USER-PHONON, phonon dynamical matrix, Ling-Ti Kong (Shanghai Jiao Tong U), "fix phonon"_fix_phonon.html, USER/phonon, -, -

"USER-QMMM"_#USER-QMMM, QM/MM coupling, Axel Kohlmeyer (Temple U), "fix qmmm"_fix_qmmm.html, USER/qmmm, -, lib/qmmm

"USER-QTB"_#USER-QTB, quantum nuclear effects, Yuan Shen (Stanford), "fix qtb"_fix_qtb.html "fix qbmsst"_fix_qbmsst.html, qtb, -, -

Contents: This package contains methods for simulating polarizable

systems using thermalized Drude oscillators.  It has computes, fixes,

and pair styles for this purpose.  See "Section howto

and pair styles for this purpose.  See "Section

6.27"_Section_howto.html#howto_27 for an overview of how to use the

package.  See src/USER-DRUDE/README for additional details.  There are

auxiliary tools for using this package in tools/drude.

Supporting info: "Section howto 6.27"_Section_howto.html#howto_27,

Supporting info: "Section 6.27"_Section_howto.html#howto_27,

src/USER-DRUDE/README, "fix drude"_fix_drude.html, "fix

drude/transform/*"_fix_drude_transform.html, "compute

temp/drude"_compute_temp_drude.html, "pair thole"_pair_thole.html,

Contents: Dozens of pair, bond, angle, dihedral, and improper styles

that are optimized for Intel CPUs and the Intel Xeon Phi (in offload

mode).  All of them have an "intel" in their style name.  "Section

accelerate intel"_accelerate_intel.html gives details of what hardware

5.3.2"_accelerate_intel.html gives details of what hardware

and compilers are required on your system, and how to build and use

this package.  Also see src/USER-INTEL/README for more details. See

the KOKKOS, OPT, and USER-OMP packages, which also have CPU and

Supporting info: examples/accelerate, src/USER-INTEL/TEST

"Section 5"_Section_accelerate.html#acc_3

"Section 5.3"_Section_accelerate.html#acc_3

Author: Mike Brown at Intel (michael.w.brown at intel.com).  Contact

him directly if you have questions.

page in the LAMMPS doc directory.  The doc page which lists all LAMMPS

input script commands is as follows:

"Section 3"_Section_commands.html#cmd_5

"Section 3.5"_Section_commands.html#cmd_5

User-contributed features are listed at the bottom of the fix,

compute, pair, etc sections.

See this section of the manual to get started:

"Section 5"_Section_accelerate.html#acc_3

"Section 5.3"_Section_accelerate.html#acc_3

The person who created this package is Axel Kohlmeyer at Temple U

(akohlmey at gmail.com).  Contact him directly if you have questions.

and bench/KEPLER dirs have input files and scripts and instructions

for running the same (or similar) problems using OpenMP or GPU or Xeon

Phi acceleration options.  See the README files in those dirs and the

"Section accelerate"_Section_accelerate.html doc pages for

"Section 5.3"_Section_accelerate.html#acc_3 doc pages for

instructions on how to build LAMMPS and run on that kind of hardware.

The bench/POTENTIALS directory has input files which correspond to the

2.8 "Screen output"_#start_8

2.9 "Tips for users of previous versions"_#start_9 :all(b)

:line

:line

2.1 What's in the LAMMPS distribution :h4,link(start_1)

This section has the following sub-sections:

"Read this first"_#start_2_1

"Steps to build a LAMMPS executable"_#start_2_2

"Common errors that can occur when making LAMMPS"_#start_2_3

"Additional build tips"_#start_2_4

"Building for a Mac"_#start_2_5

"Building for Windows"_#start_2_6 :ul

2.2.1 "Read this first"_#start_2_1

2.2.1 "Steps to build a LAMMPS executable"_#start_2_2

2.2.3 "Common errors that can occur when making LAMMPS"_#start_2_3

2.2.4 "Additional build tips"_#start_2_4

2.2.5 "Building for a Mac"_#start_2_5

2.2.6 "Building for Windows"_#start_2_6 :all(b)

:line

files created when LAMMPS is built, for either all builds or for a

particular machine.

 Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or

-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h6

Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h6

As explained above, any of these 3 settings can be specified on the

LMP_INC line in your low-level src/MAKE/Makefile.foo.

Building for a Mac :h5,link(start_2_5)

OS X is BSD Unix, so it should just work.  See the

OS X is a derivative of BSD Unix, so it should just work.  See the

src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files.

:line

we cannot provide support for those.

With the so-called "Anniversary Update" to Windows 10, there is a

Ubuntu subsystem available for Windows, that can be installed and

then it can be used to compile/install LAMMPS as if you are running

on a Ubuntu Linux system.

Ubuntu Linux subsystem available for Windows, that can be installed

and then used to compile/install LAMMPS as if you are running on a

Ubuntu Linux system instead of Windows.

As an alternative, you can download "daily builds" (and some older

versions) of the installer packages from

This section has the following sub-sections:

"Package basics"_#start_3_1

"Including/excluding packages"_#start_3_2

"Packages that require extra libraries"_#start_3_3

"Packages that require Makefile.machine settings"_#start_3_4 :ul

2.3.1 "Package basics"_#start_3_1

2.3.2 "Including/excluding packages"_#start_3_2

2.3.3 "Packages that require extra libraries"_#start_3_3

2.3.4 "Packages that require Makefile.machine settings"_#start_3_4 :all(b)

Note that the following "Section 2.4"_#start_4 describes the Make.py

tool which can be used to install/un-install packages and build the

files that enable a specific set of features.  For example, force

fields for molecular systems or granular systems are in packages.

"Section packages"_Section_packages.html in the manual has details

"Section 4"_Section_packages.html in the manual has details

about all the packages, including specific instructions for building

LAMMPS with each package, which are covered in a more general manner

below.

simple as:

make yes-colloid

make g++ :pre

make mpi :pre

or

make no-manybody

make g++ :pre

make mpi :pre

NOTE: You should NOT include/exclude packages and build LAMMPS in a

single make command using multiple targets, e.g. make yes-colloid g++.

single make command using multiple targets, e.g. make yes-colloid mpi.

This is because the make procedure creates a list of source files that

will be out-of-date for the build if the package configuration changes

within the same command.

For libraries with provided code, the sub-directory README file

(e.g. lib/atc/README) has instructions on how to build that library.

This information is also summarized in "Section

packages"_Section_packages.html.  Typically this is done by typing

4"_Section_packages.html.  Typically this is done by typing

something like:

make -f Makefile.g++ :pre

either build or use the package effectively.  These are the

USER-INTEL, KOKKOS, USER-OMP, and OPT packages, used for accelerating

code performance on CPUs or other hardware, as discussed in "Section

acclerate"_Section_accelerate.html. 

5.3"_Section_accelerate.html#acc_3. 

A summary of what Makefile.machine changes are needed for each of

these packages is given in "Section packages"_Section_packages.html.

these packages is given in "Section 4"_Section_packages.html.

The details are given on the doc pages that describe each of these

accelerator packages in detail:

"USER-INTEL package"_accelerate_intel.html

"KOKKOS package"_accelerate_kokkos.html

"USER-OMP package"_accelerate_omp.html

"OPT package"_accelerate_opt.html :ul

5.3.1 "USER-INTEL package"_accelerate_intel.html

5.3.3 "KOKKOS package"_accelerate_kokkos.html

5.3.4 "USER-OMP package"_accelerate_omp.html

5.3.5 "OPT package"_accelerate_opt.html :all(b)

You can also look at the following machine Makefiles in

src/MAKE/OPTIONS, which include the changes.  Note that the USER-INTEL

keyword is "t", not "-t".  Also note that each of the keywords has a

default setting.  Example of when to use these options and what

settings to use on different platforms is given in "Section

5.8"_Section_accelerate.html#acc_3.

5.3"_Section_accelerate.html#acc_3.

d or device

g or gpus

cd lammps/src

make yes-kokkos

make g++ KOKKOS_DEVICES=OpenMP :pre

make kokkos_omp :pre

Intel Xeon Phi:

CPU-only (only MPI, no threading):

cd lammps/src

make yes-kokkos

make g++ KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=KNC :pre

make kokkos_mpi :pre

CPUs and GPUs:

Intel Xeon Phi (Intel Compiler, Intel MPI):

cd lammps/src

make yes-kokkos

make cuda KOKKOS_DEVICES=Cuda :pre

make kokkos_phi :pre

CPUs and GPUs (with MPICH):

cd lammps/src

make yes-kokkos

make kokkos_cuda_mpich :pre

These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the

make command line which requires a GNU-compatible make command.  Try

or "make clean-machine" before each build.  This is to force all the

KOKKOS-dependent files to be re-compiled with the new options.

You can also hardwire these make variables in the specified machine

makefile, e.g. src/MAKE/Makefile.g++ in the first two examples above,

with a line like:

KOKKOS_ARCH = KNC :pre

Note that if you build LAMMPS multiple times in this manner, using

different KOKKOS options (defined in different machine makefiles), you

do not have to worry about doing a "clean" in between.  This is

because the targets will be different.

NOTE: The 3rd example above for a GPU, uses a different machine

makefile, in this case src/MAKE/Makefile.cuda, which is included in

the LAMMPS distribution.  To build the KOKKOS package for a GPU, this

makefile must use the NVIDA "nvcc" compiler.  And it must have a

KOKKOS_ARCH setting that is appropriate for your NVIDIA hardware and

installed software.  Typical values for KOKKOS_ARCH are given below,

as well as other settings that must be included in the machine

makefile, if you create your own.

NOTE: Currently, there are no precision options with the KOKKOS

package.  All compilation and computation is performed in double

precision.

necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP

provides alternative methods via environment variables for binding

threads to hardware cores.  More info on binding threads to cores is

given in "this section"_Section_accelerate.html#acc_3.

given in "Section 5.3"_Section_accelerate.html#acc_3.

KOKKOS_ARCH=KNC enables compiler switches needed when compling for an

Intel Phi processor.