To give it a shot on a DeePKS-ABACUS sample run, users may try the single water example provided here.
In this example, 1000 structures of the single water molecules with corresponding PBE property labels (including energy and force) have been prepared in advance. Four subfolders, i.e.,
group.00-03 can be found under the folder
group.00-group.02 contain 300 frames each and can be applied as training sets, while
group.03 contains 100 frames and can be applied as testing set.
More details about the file structures and preparation are introduced at Label preperation.
This sample job can either be run on a local machine or on Bohrium. Users may modify the input files to make it run on various environment following the instruction in Input files preperation. To run this job on a local machine, simply issue:
To run this job on Bohrium (which uses DPDispacther for job submission and data gathering), simply issue:
Outputs generated during the process are introduced in Important outputs explanation.