- Is there a way to create a geometry in Materials Studio, save as LAMMPS input file and then read it through LAMMPS for further analysis. Any related stuff, suggestion would be highly appreciated.
- Download an executable for Linux; 2.2. Download an executable for Mac; 2.3. Download an executable for Windows; 2.4. Download an executable for Linux or Mac via Conda; 2.5. Download source and documentation as a tarball; 2.6. Download the LAMMPS source with git; 2.7. Applying patches.
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:
- KIM (not fully ported to Windows),
- KOKKOS (does not fully support cross-compilation with GCC),
- MSCG (requires an external library),
- PYTHON (requires to bundle a full Python runtime),
- USER-ADIOS (requires an external library),
- USER-H5MD (requires an external library),
- USER-NETCDF (requires an external library),
- USER-QMMM (only useful when linking to a QM software),
- USER-QUIP (requires an external library),
- USER-VTK (requires an external library).
On Tue, Apr 25, 2017 at 2:29 PM, Maryam Alqassimi wrote: hello I wanted to know how to try and run a lammps example on mac os x using homebrew on a single processor? I installed lammps using homebrew just as the steps noted on the website. I reached the point where to test lammps by typing ( brew test lammps -v.
The lmp_serial executable additionally does not contain the MPIIO and USER-LB packages, since those require How To Download Lammps For Mac Windows 10
MPI-IO functions, which are not available without linking to a real MPI library instead of the MPI STUBS for serial execution.Lammps Software
Some Notes on GPU Support
These Windows binaries include GPU acceleration via the GPU package. This is achieved through compiling the GPU package in OpenCL mode and linking to an OpenCL v1.2 compatible ICD loader. This means the executables do not contain any vendor provided code and should be compatible with GPUs from both AMD and Nvidia. The GPU package has been compiled for mixed precision computation and is currently somewhat tuned for Nvidia (Kepler generation) GPUs. It does not yet work with OpenCL drivers for CPUs (like those included in the Intel and AMD OpenCL SDKs).
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. Look for the key:
HKEY_LOCAL_MACHINESOFTWAREKhronosOpenCLVendors, and remove vendors such as Intel. When reporting problems, please always include the exact version of the installer and the output of the ocl_get_devices tool. LAMMPS Python module
These Windows binaries are built with a shared library (liblammps.dll) and include the LAMMPS Python wrapper module (lammps.py) which is placed in a directory included in the PYTHONPATH environment variable. That makes it possible to import it into a suitable Python interpreter on Windows without any additional setup. This has been tested with the Python interpreters bundled with Microsoft Visual Studio, but should be usable with any Python interpreter that is for the same architecture (32-bit or 64-bit x86).
Installing LAMMPS on Windows
There are installer packages for 32-bit and 64-bit versions of Windows available.- 32-bit Windows download area with all available installer versions
- 64-bit Windows download area with all available installer versions
- Either: a regular multi-threaded LAMMPS executable called
lmp_serial. This should always work. - Or: a multi-threaded LAMMPS executable that also supports parallel execution via MPI message passing. This executable is called
lmp_mpiand requires installation of a suitable MPICH2 package to work. - the LAMMPS manual in PDF format
- the colvars reference manual 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 benchmark inputs and reference outputs
- the tools
binary2txt, chain, msi2lmp, abf_integrate, createatoms, ocl_get_devices
Both 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, you also need to install MPICH2 from Argonne lab. For 32-bit Windows you have to download and install mpich2-1.4.1p1-win-ia32.msi. This is the latest available binary 32-bit MPI package compatible with the GNU cross compilers used to compile LAMMPS. Correspondingly, for 64-bit Windows you have to download and install mpich2-1.4.1p1-win-x86-64.msi. This is the latest available binary 64-bit MPI package compatible with the GNU cross compilers used to compile LAMMPS. Internet download manager alternative for mac.
Running LAMMPS on Windows
General Comments
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.
Serial Execution
To run a LAMMPS simulations open a terminal window as outlined above and change to the directory with your input script and then run either lmp_serial or lmp_mpi As described in the LAMMPS manual. For more details and additional command line flags, please check out the LAMMPS Manual.
Multi-threaded Parallel Execution
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_serial -pk omp 4 -sf omp -in in.meltMessage Passing (MPI) Parallel Execution
Only the lmp_mpi executable supports parallel execution via MPI (which can be combined with OpenMPI multi-threading). For that you also need to install a specific version of MPICH2 from Argonne lab linked above. The installer does not contain it and does not check for it. Please note, that you need to download a very specific (and rather old) version of the MPICH package, 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, 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 smpd.exe -install.
MPI parallel executables have to be launched with mpiexec -localonly # lmp_mpi .. or mpiexec -np # lmp_mpi .. with '#' being then number of parallel processes to start. For the latter you may be asked for your password.
