This repository is hosting pre-compiled Windows installers of the LAMMPS molecular dynamics simulation software package. The binaries are built with MinGW64 Linux to Windows cross-compilers on Fedora Linux using the standard LAMMPS sources. The LAMMPS binaries contain all optional packages included in the source distribution except:
Sometimes virus scanners will report that the LAMMPS installer packages contain a Trojan or Virus. If you downloaded the installer from this website and get a match for the SHA-256 checksums, then the report is most likely a false positive. This can happen with installer packages like the ones provided here, since they are applications with interpreted byte code that triggers the false positive. The installer packages are created with a cross-compiler on a protected Linux machine using authenticated development tools, so it is close to impossible to produce infected packages.
If you come across such a case, please
report
the false positive to the antivirus vendor. You can usually then tell the virus scanner software to
ignore the virus report and execute or restore the installer package anyway and install LAMMPS. However,
we only recommend to do this, if you downloaded the package from the lammps.org
domain and have
verified the checksum to make certain you have an unmodified file. We cannot prevent malicious people from
building LAMMPS installer packages that *do* contain malware, however unlikely it may seem.
Starting with the 2 August 2023 stable release, we have reduced the number of compiled variants. All packages install at user level. Microsoft MPI (MS-MPI) is the only supported MPI library.
As of LAMMPS version 17 February 2022, only 64-bit versions of the LAMMPS installer packages will be built and provided. If you must have a 32-bit version, you need to use an older version of LAMMPS or compile LAMMPS from source. Compiling LAMMPS on Windows with Visual Studio 2022 (available cost-free as Community Edition) is now fully supported.
HKEY_LOCAL_MACHINE\SOFTWARE\Khronos\OpenCL\Vendors
,
and remove vendors with non-functional OpenCL support.
When reporting problems, please always include the exact
version of the installer and the output of the
ocl_get_devices
tool.
As of LAMMPS version 2 August 2023, the directory structure has been simplified and the number of package variants reduced.
The respective download directory will contain installer packages that are labeled with the date of the LAMMPS version and packages labeled as latest or stable. It is usually recommended to download and install a latest package to have the latest features and functionality. Installer packages for add-on plugins are also provided and follow a similar naming scheme. Download the installer executable suitable for your machine, execute it, and follow the instructions in the dialogs. Both kinds of packages contain:lmp
. This
should always work.lmp
and
requires installation of a suitable MS-MPI package to
work.binary2txt, chain, msi2lmp, plumed, abf_integrate,
createatoms, ocl_get_devices, phana, stl_bin2txt
The executables will run in serial when executed directly. Please see below for instructions on how to perform parallel runs.
To use the MPI based parallelism in the provided installer packages, you also need to install
Microsoft MPI (MS-MPI) that can be downloaded from
the Microsoft home page.
You only need to download and execute the
Older versions of LAMMPS binaries were compiled using a very old MPICH version from Argonne. As of the 2 August 20233 version, this is no longer supported.
LAMMPS is a text mode program, so you have to click on the
Command Prompt entry in the windows start menu, launch the
Windows Power Shell, or simply execute the command
cmd
from Start -> Run.
The LAMMPS manual and the colvars reference manual in PDF format
are linked from the start men, also references to open the
file system browser to view the Benchmarks and Examples
directory tree. The PATH environment variable is automatically
set by the installer, so that the bundled executables from everywhere
in the system. Also the LAMMPS_POTENTIALS environment variable
is preset to the folder with the bundled manybody potential files,
so they do not need to be copied into the respective working directory.
To run a LAMMPS simulations please open a console window as outlined above
and change to the directory with your input script and then run
lmp
as described in the LAMMPS
manual. For more details and additional command line flags, please
check out the
LAMMPS Manual.
All LAMMPS binaries from this repository support multi-threading via OpenMP,
however by default only one thread is enabled. To enable more threads, e.g. four,
you need to either set it at the command line prompt via
set OMP_NUM_THREADS=4
, via the
-pk omp 4
command line flag, or via the
package omp 4
command in your input script.
After enabling the use of multiple threads, you also have to select
styles in LAMMPS, that are multi-thread enabled. Those are usually identified
by the /omp suffix. Those can be selected explicitly and selectively,
or with the
suffix
command or - most conveniently - via using the -sf omp
command line flag to the LAMMPS executable.
lmp -pk omp 4 -sf omp -in in.melt
Only the executable from the LAMMPS-MPI packages supports parallel execution via MPI (which can be combined with OpenMP multi-threading). For that you also need to install MS-MPI from Microssoft linked above.
MPI parallel executables have to be launched
with mpiexec -localonly # lmp ...
or mpiexec -np # lmp ...
with "#"
being then number of parallel processes to start.
Known Issues: while running in MPI parallel mode any output to the screen is block buffered and not line buffered as usual. That is, output will not show up immediately, but only after a certain amount of output has accumulated. This is done for efficiency reasons. Multi-threaded parallel or serial runs are not affected. Also when running under mpiexec, you should not use multi-threading, since MPICH restricts processes to a single physical CPU thus it will run less efficient.
Last modified: Sat Sep 23 20:06:04 UTC 2023 by akohlmey