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LAMMPS Windows Installer Repository

This repository is hosting pre-compiled Windows installers of the LAMMPS molecular dynamics simulation software packet. 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:

Evict (requires an external library),
H5MD (requires an external library),
KIM (not fully ported to Windows),
MESSAGE (obsolete),
ML-PACE (external library not uniform),
ML-QUIP (requires an external library),
MSCG (requires an external library),
NETCDF (requires an external library),
PLUMED (not fully ported to Windows),
QMMM (but useful when linking to a QM software),
SCAFACOS (requires an external library).
VTK (requires an external library).

The serial executable additionally does not contain the MPIIO and LATBOLTZ packages, since those crave MPI-IO functions, which are not available without linking to a real MPI library.

Starting with the 24 March 2022 version of LAMMPS the PLUGIN package is included.

Starting with the 17 February 2022 version of LAMMPS the KOKKOS packet with the serial and OpenMP backends enabled is included. GPU back up for Kokkos is currently not possible for these packages due to compiling the binaries with a cross-compiler.

The LAMMPS Python module (to call LAMMPS from Python) is included in all packages in a way, that information technology should work with a suitable Python installation of your own, since a LAMMPS shared library (i.e. a DLL file on Windows) is included. The PYTHON package (to phone call Python from LAMMPS) yet, is only included in the installer package with Python in the name. Those packages also include a full Python runtime environment with all standard Python modules and the NumPy module since those take to be consistent with the Python library used to compile LAMMPS. Delight annotation that the 64-chip Windows NumPy module is considered very experimental and thus one should wait crashes that are non bugs in LAMMPS.

Important Notes on Changes to the Installer packages

Equally of LAMMPS version 27 May 2021, the LAMMPS installer packages will discover if LAMMPS (version 27 May 2021 or afterwards) has already been installed and will offering to uninstall, in case it is. This should exist independent from whether information technology was 32-bit or 64-bit version and with or without MPI or Python. Having multiple versions/variants of LAMMPS installed at the same time is no longer supported. Also, the name of the LAMMPS executable has been simplified to

lmp.exe

in all packages since in that location is no longer a demand to differentiate between the MPI and not-MPI version.

Equally of LAMMPS version 17 February 2022, simply 64-bit versions of the LAMMPS installer packages will be built and provided. If you must accept a 32-bit version, you demand to use an older version of LAMMPS.

Some Notes on GPU Support

These Windows binaries include GPU dispatch via the

GPU

package. This is achieved through compiling the GPU package in OpenCL manner and linking to an OpenCL compatible ICD loader. The included OpenCL loader library is compatible with OpenCL version 1.2 to iii.0. This means the executables practice not contain any vendor provided lawmaking and should exist compatible with current GPUs from AMD, Intel, and Nvidia. Y'all need to have an HD or UHD GPU in an 8th generation or later core architecture Intel CPU for Intel GPU OpenCL support. Intel Xe type GPUs are not supported since they support single precision only. The GPU package has been compiled for mixed precision computation and equally of LAMMPS version 10 March 2021 will automatically tune itself for the OpenCL capable hardware in use.

In the case of having multiple Vendor provided OpenCL runtimes installed, you may run into the situation of the "wrong" runtime being set as the default and used by LAMMPS. In this case, you may need to remove unwanted vendors from the windows registry database. Expect for the primal: HKEY_LOCAL_MACHINE\SOFTWARE\Khronos\OpenCL\Vendors, and remove vendors with not-functional OpenCL support. When reporting problems, please always include the verbal

version of the installer

and the output of the ocl_get_devices tool.

LAMMPS Python module

These Windows binaries are built to include a shared library (liblammps.dll) and and also incorporate the LAMMPS Python wrapper module which is placed in a directory included in the PYTHONPATH environment variable. That makes it possible to import information technology into a suitable Python interpreter on Windows without any additional setup. This has been tested with the Python interpreters bundled with Microsoft Visual Studio and those downloaded from python.org just should be usable with any Python interpreter that is for the same compages (32-bit or 64-scrap x86).

This module is

always

included and the packages with a Python runtime include may import the LAMMPS python module from within their Python functions or classes. However, the LAMMPS installer packages do non include a Python executable for standalone utilize.

LAMMPS Shell

These Windows packages also include the LAMMPS Shell, a customized LAMMPS executable enhanced for interactive use.

Installing LAMMPS on Windows

There are installer packages for 32-bit and 64-bit versions of Windows available.

As of LAMMPS version 17 February 2022, simply 64-fleck versions of the LAMMPS installer packages will be built and provided. If you must have a 32-bit version, yous need to use an older version of LAMMPS.

Latest stable versions
32-flake Windows download surface area with all bachelor installer versions
64-bit Windows download surface area with all available installer versions

The respective download directory will contain installer packages that are labeled with the appointment of the LAMMPS version and packages labeled as latest. It is usually recommended to download and install the latest bundle. The other packages are provided in case there is a trouble with it. Download the installer executable suitable for your motorcar, execute information technology, and follow the instructions in the dialogs. Each version will install into a unlike directory, so it is possible to have multiple versions installed at the same time (nonetheless it is not recommended). Both kinds of packages contain:

Either: a regular multi-threaded LAMMPS executable chosen lmp . This should always work.
Or: a multi-threaded LAMMPS executable that too supports parallel execution via MPI message passing. This executable is called lmp and requires installation of a suitable MPICH2 package to work.
the LAMMPS transmission in PDF format
the colvars reference transmission in PDF format
several additional PDF format guides for specific packages or styles
the potential files bundled with the LAMMPS source code
most of the example inputs, reference outputs and related files
the criterion inputs and reference outputs
the tools binary2txt, chain, msi2lmp, abf_integrate, createatoms, ocl_get_devices, lammps-vanquish

Both executables will run in serial when executed directly. Please come across below for instructions on how to perform parallel runs. To use the MPI based parallelism, you lot also need to install MPICH2 from Argonne lab. For 32-bit Windows y'all have to download and install mpich2-ane.4.1p1-win-ia32.msi. This is the latest bachelor binary 32-chip MPI package uniform with the GNU cross compilers used to compile LAMMPS. Correspondingly, for 64-bit Windows you have to download and install mpich2-i.4.1p1-win-x86-64.msi. This is the latest available binary 64-bit MPI package compatible with the GNU cross compilers used to compile LAMMPS.

Installing LAMMPS globally on Windows with ambassador privilege

The installer packages listed above will install LAMMPS into a user's personal storage area and thus it cannot be used by all users. This behavior was changed with the stable release of LAMMPS in October 2020. Installer packages from previous LAMMPS versions and current versions that require ambassador privilege to be installed can be institute their own download expanse. The content is otherwise the same, only the packaging is different.

Running LAMMPS on Windows

General Comments

LAMMPS is a text way plan, and so you lot have to click on the Command Prompt entry in the windows start carte du jour, launch the Windows Power Trounce, or but execute the command cmd from Beginning -> Run. The LAMMPS manual and the colvars reference transmission in PDF format are linked from the first men, besides references to open the file organization browser to view the Benchmarks and Examples directory tree. The PATH environment variable is automatically set up by the installer, so that the bundled executables from everywhere in the system. Also the LAMMPS_POTENTIALS surroundings variable is preset to the folder with the bundled manybody potential files, so they do not demand to be copied into the respective working directory.

Serial Execution

To run a LAMMPS simulations please open a console window as outlined higher up and change to the directory with your input script and then run lmp as described in the LAMMPS manual. For more details and boosted command line flags, please check out the LAMMPS Manual.

Multi-threaded Parallel Execution

All LAMMPS binaries from this repository support multi-threading via OpenMP, still past default only ane thread is enabled. To enable more threads, eastward.g. four, you demand to either set information technology at the command line prompt via set up OMP_NUM_THREADS=iv , via the -pk omp 4 command line flag, or via the parcel omp 4 command in your input script.

After enabling the utilise of multiple threads, you lot too have to select styles in LAMMPS, that are multi-thread enabled. Those are usually identified past the /omp suffix. Those tin be selected explicitly and selectively, or with the suffix command or - about conveniently - via using the -sf omp command line flag to the LAMMPS executable.

Example: lmp -pk omp 4 -sf omp -in in.melt

Message Passing (MPI) Parallel Execution

Only the executable from the LAMMPS-MPI packages supports parallel execution via MPI (which tin be combined with OpenMP multi-threading). For that y'all likewise need to install a specific version of MPICH2 from Argonne lab linked higher up. The installer does not contain information technology and does not check for it. Please note, that you need to download a very specific (and rather old) version of the MPICH packet, as this is what LAMMPS was compiled with and the latest available Windows binary version compatible with the GNU compilers used to compile LAMMPS.

After the installation of the MPICH software, information technology needs to exist integrated into the system. For this yous need to beginning a Command Prompt in Administrator Manner (right click on the icon and select information technology). Change into the MPICH2 installation directory, then into the subdirectory bin and execute smpd.exe -install .

MPI parallel executables have to be launched with mpiexec -localonly # lmp ... or mpiexec -np # lmp ... with "#" being then number of parallel processes to start. For the latter you may be asked for your password.

Known Issues: while running in MPI parallel mode any output to the screen is block buffered and not line buffered every bit usual. That is, output volition not show up immediately, merely only subsequently a certain amount of output has accumulated. This is done for efficiency reasons. Multi-threaded parallel or serial runs are non affected. Also when running nether mpiexec, you should not use multi-threading since MPICH restricts processes to a unmarried physical CPU thus information technology will run less efficient.

Final modified: Wed Feb 16 21:39:09 UTC 2022 by akohlmey