The Quasicontinuum Method on NanoHUB (HUB-QC) ----------------------------------------- OVERVIEW: The HUB-QC code on NanoHUB is based on QC v1.4 from qcmethod.org. It includes compiled executables for the three example simulations from V1.4: 1. The shearing of a bi-crystal (GB-example) 2. Indentation of a single crystal by a square punch (Punch-example) 3. The collision of two nano-asperities (Friction-example) All QC documentation relevant to these three examples apply equally to HUB-QC. Specifically, the reader is directly to the files: - qcrefmanual_v1.4.pdf - qctutorial_v1.4.pdf that are available with the NanoHUB qcmethod tool description. HUB-QC is intended mainly as a teaching tool to avoid the need to compile and execute the QC examples on local resources. USING HUB-QC: Input is accepted in two ways. This is established when the user chooses either "Upload" or "Example" mode. In "Upload" mode, the user can upload a remotedly generated input deck (which be be subsequently editting in HUB-QC). In "Example" mode the user can build a new deck starting from one of the three examples listed above. In "Upload" mode, any remotely generated deck can be used, so long as the constititve model it calls is one of the available choices in the HUB-QC installation (these models are the same as the ones available with the QC v1.4 release). The uploaded input deck will be modified automatically by the program after the simulation is launched to reflect the correct local path to the constitutive model files. As such, the constitutive input line can be, for example: cons,setf,1,al_ea or even cons,setf,1,/mydirectory/not/nanohubs/al_ea and the correct directory path to al_ea will be inserted. In "Example" mode, the input screen for HUB-QC allows the user to choose an interatomic potential and crystal structure from a pre-loaded list and then choose one of the three examples listed above. This loads the default parameters and input deck segments of a typical QC input deck used to run the example. The user can then modify the parameters and the input segments to build the desired input deck. After the input is ready, the second input phase (called "debug") let's the user view the final input deck before running the simulation. Output from the simulation is the same as output from the original QC v_1.4. It is suitable for downloading and viewing using Tecplot or VisIt.