update manual to point to packages.lammps.org instead of rpm.lammps.org

"LAMMPS project on GitHub."_https://github.com/lammps/lammps

The lammps.org domain, currently hosting "public continuous integration

testing"_https://ci.lammps.org/job/lammps/ and "precompiled Linux

RPM and Windows installer packages"_http://rpm.lammps.org is located

RPM and Windows installer packages"_http://packages.lammps.org is located

at Temple University and managed by Richard Berger,

richard.berger at temple.edu.

and Windows system libraries to Unix-like environments like Linux

or MacOS, when compiling for Windows a few adjustments may be needed:

Do not set the -DLAMMPS_MEMALIGN define (see LMP_INC makefile variable)

Do [not] set the -DLAMMPS_MEMALIGN define (see LMP_INC makefile variable)

Add -lwsock32 -lpsapi to the linker flags (see LIB makefile variable)

Try adding -static-libgcc or -static or both to the linker flags when your

LAMMPS executable complains about missing .dll files  :ul

Try adding -static-libgcc or -static or both to the linker flags when your LAMMPS executable complains about missing .dll files  :ul

Since none of the current LAMMPS core developers

has significant experience building executables on Windows, we are

happy to distribute contributed instructions and modifications, but

we cannot provide support for those.

Since none of the current LAMMPS core developers has significant

experience building executables on Windows, we are happy to distribute

contributed instructions and modifications to improve the situation,

but we cannot provide support for those.

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

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

"rpm.lammps.org/windows.html"_http://rpm.lammps.org/windows.html.

These executables are built with most optional packages and the

download includes documentation, potential files, some tools and

many examples, but no source code.

As an alternative, you can download pre-compiled installer packages from

"packages.lammps.org/windows.html"_http://packages.lammps.org/windows.html.

These executables are built with most optional packages included and the

download includes documentation, potential files, some tools and many

examples, but no source code.

:line

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On a Windows box, you can skip making LAMMPS and simply download an

installer package from "here"_http://rpm.lammps.org/windows.html

installer package from "here"_http://packages.lammps.org/windows.html

For running the non-MPI executable, follow these steps:

At the command prompt, type "lmp_serial -in in.lj", replacing [in.lj]

with the name of your LAMMPS input script. :l

The serial executable includes support for multi-threading

parallelization from the styles in the USER-OMP packages.

To run with, e.g. 4 threads, type "lmp_serial -in in.lj -pk omp 4 -sf omp"

:ule

For the MPI version, which allows you to run LAMMPS under Windows on

multiple processors, follow these steps:

For the MPI version, which allows you to run LAMMPS under Windows with

the more general message passing parallel library (LAMMPS has been

designed from ground up to use MPI efficiently), follow these steps:

Download and install

"MPICH2"_http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads

for Windows. :ulb,l

Download and install a compatible MPI library binary package:

for 32-bit Windows

"mpich2-1.4.1p1-win-ia32.msi"_download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi

and for 64-bit Windows

"mpich2-1.4.1p1-win-x86-64.msi"_download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi

:ulb,l

The LAMMPS Windows installer packages will automatically adjust your

path for the default location of this MPI package. After the installation

of the MPICH software, it needs to be integrated into the system.

of the MPICH2 software, it needs to be integrated into the system.

For this you need to start a Command Prompt in {Administrator Mode}

(right click on the icon and select it). Change into the MPICH2

installation directory, then into the subdirectory [bin] and execute

mpiexec -np 4 lmp_mpi -in in.lj :pre

replacing in.lj with the name of your LAMMPS input script. For the latter

replacing [in.lj] with the name of your LAMMPS input script. For the latter

case, you may be prompted to enter your password. :l

In this mode, output may not immediately show up on the screen, so if

lmp_mpi -in in.lj :pre

And the parallel executable also includes OpenMP multi-threading, which

can be combined with MPI using something like:

mpiexec -localonly 2 lmp_mpi -in in.lj -pk omp 2 -sf omp :pre

:ule

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