For organizations
Create one governed application service for laboratories, engineering groups, and teaching environments on infrastructure your organization controls.
Software Marketplace
LAMMPS
Molecular Dynamics
Available on request
Classical molecular dynamics from atomistic to coarse-grained and mesoscale models, with the simulation space divided among MPI processes for multi-node simulations.
Batch execution
MPI
Parameter sweeps
A managed scientific-software service for your organization
Provide research and engineering teams with approved applications and reproducible execution without asking them or your infrastructure team to maintain every software stack.
What your users can do
Choose an available application, configure a simulation, submit and track the run, review logs and status, and retrieve the recorded results.
What your infrastructure team gets
Control approved applications and versions, licensing integration, access, resource quotas, execution policies, data location, and run history.
How WECORE deploys and operates it
We package and validate applications, deploy the service on your OpenStack infrastructure, integrate licenses where required, and provide ongoing operations.
Overview
Understanding LAMMPS.
LAMMPS is a classical molecular dynamics code organized around spatial decomposition and a very large library of interatomic potentials, from simple Lennard-Jones through EAM and ReaxFF to machine-learned potentials.
It is deliberately modular. Most groups use it as a simulation engine they script, rather than as a fixed application.
Use cases
What people run it for.
Materials under load
Follow fracture, dislocation dynamics, and mechanical response at atomistic resolution, where a continuum model stops answering the question.
Thin films and interfaces
Simulate surfaces, interfaces, and layered systems, where the structure at the boundary sets the behaviour of the whole.
Coarse-grained polymers and soft matter
Reach time and length scales an all-atom model cannot, including granular and mesoscale flows.
Reactive chemistry
Work with ReaxFF and related potentials where bonds break and form and a fixed bond topology will not do.
Run modes
How the application runs in a managed environment.
Managed batch execution
Managed simulations and parameter sweeps
Submit input scripts for managed execution. MPI divides the simulation space among processes so that a model that will not fit on one node can run across the cluster. Parameter sweeps can run as grouped simulations.
Managed batch execution
Independent parameter sweeps
Run many parameter combinations independently, then collect their outputs under the same managed simulation workflow.
Available on request
Run scientific software without managing the cluster.
Tell us which scientific application you need and how you plan to use it.