Latest Stable Release GPUMD-v5.0
GPUMD-v5.0 Highlights
Bug Fixes and Enhancements
gpumd-mdi executable:
Introduced an independent MDI (MolSSI Driver Interface) integration for GPUMD, which can be used to perform QM/MM simulations.#1379
gpumd executable:
-
Improved the
minimum firekeyword to give more robust results for small cells. #1394 -
Improved the output header for the
rdf.outfile generated by using thecompute_rdfkeyword. #1388 -
Improved the
compute_phononkeyword, making the inputs much simpler. #1389 -
Improved the input parameter check for the
compute_msdkeyword. #1376 - Fixed a bug for qNEP with Ewald summation in NPT simulation. #1382
-
Extended the
add_springkeyword. #1378 -
Extended the
compute_cohesiveand thecompute_elastickeywords, making the latter applicable to general systetms. #1386
Quick Start
Deploy GPUMD in your environment in just three steps.
Prepare Env
Load the CUDA compilation environment.
Unzip Source
Unzip the downloaded ZIP package.
Compile
Enter src directory and run make.
Official Manual
Includes complete input/output formats and simulation examples.
Version Archive
Need an older version? Check the version history here.
v4.8
Supported fine-tuning descriptors; introduced lambda_q and lambda_z loss weights; released gnep executable.
Download Source (ZIP)v4.7
Introduced a new typewise cutoff scheme, further enhancing force field definition flexibility.
Download Source (ZIP)v4.6
Officially introduced qNEP machine learning potential model, supporting high-precision simulation of charged systems.
Download Source (ZIP)v4.5
Added support for ADP (Angular Dependent Potential) force fields.
Download Source (ZIP)Citation
If your research work or product uses GPUMD, please cite the following article: