CMAST Virtual Lab
The CRESCO Virtual Lab CMAST: Computational MAterials Science and Technology
The CMAST Virtual Lab is embedded in FARO2, the web access application to the ENEAGRID infrastructures empowered by the CRESCO computational clusters.
The CMAST VL provides to the users the essential tools and the support from a team of experts to develop multiscale models in the field of materials science.
The website and the list of the members of the CMAST VL are at this page.
The description of the FARO2 interface and the CMAST VL can be found in the paper Fast Access to Remote Objects 2.0 a renewed gateway to ENEAGRID distributed computing resources - A. Mariano, G. D Amato, F. Ambrosino, G. Aprea, F. Buonocore, M. Celino, A. Colavincenzo, M. Fina, A. Funel, S. Giusepponi, G. Guarnieri, F. Palombi, S. Pierattini, G. Ponti, G. Santomauro, G. Bracco, and S. Migliori, Future Generation Computer Systems vol. 94, pages 920-928 (2019).
The features of the CMAST Virtual Lab are summarized in the following.
1) CODES
CODES is the first tab that opens when the user access to the CMAST Virtual Lab.
The applications available in CMAST are not limited to those presented here, where only the programs with a stable graphic user interface are listed. However, the list of codes will be continuously updated.
a) Matcalc
MatCalc is a scientific software toolbox for computer simulation of: constrained and unconstrained phase equilibria; multi-component and multi-phase precipitation kinetics; efficient single-class microstructure evolution of grain growth, recovery and static recrystallization; multi-class static and dynamic recrystallization with full coupling to precipitation kinetics; state parameter-based stress-strain curve modeling accounting for numerous strengthening mechanisms; 1D and 2D long-range diffusion simulation; simultaneous long-range diffusion and precipitation; phase transformations / moving phase boundaries; lattice Metropolis and kinetic Monte Carlo. Thermodynamic foundation is the CALPHAD method and CALPHAD-type databases. For more information, consult the official website at http://matcalc.tuwien.ac.at/. To use the Matcalc in the virtual lab authorisation must be granted from CMAST administrators.
b) QUANTUM ESPRESSO PWgui
PWgui is a GUI for Quantum-ESPRESSO integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale. The following modules are supported by the GUI: pw.x, neb.x, ph.x, pp.x, projwfc.x, bands.x, dos.x, d3.x, and ld1.x. Moreover, it is possible to run the Quantum-ESPRESSO codes by using the PWgui. PWgui can also use the XCrySDen program. For more information, visit the official website at http://www-k3.ijs.si/kokalj/pwgui/.
c) The codes available in CMAST are not limited to those presented here, where only the programs with a stable graphic user interface are listed. However, the list of codes will be continuously updated. Other atomistic codes available in CMAST but not provided with a working effective GUI, and that can be ran from terminal, are listed here: CPMD, CP2K, GROMACS, LAMMPS. Other CRESCO virtual labs provide access to MATLAB, ANSYS and COMSOL.
2) Graphics
A list of software is available for the preparation of the inputs and the visualization of the results as 2D plots and 3D models.
a) Grace
Grace is a WYSIWYG 2D plotting tool for the X Window System. For more information, visit the official website at http://plasma-gate.weizmann.ac.il/Grace/.
b) XCrySDen
XCrySDen is a crystalline and molecular structure visualisation program, written by Anton Kokalj, aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It can visualize the input and output of QUANTUM ESPRESSO's PWSCF code and can work with PWgui. For more information, visit the official website at http://www.xcrysden.org/.
c) VMD
VMD is designed for modeling, visualization, and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. Moreover, VMD can act as a graphical front end for an external MD program. For more information, visit the official website at http://www.ks.uiuc.edu/Research/vmd/.
d) VESTA
VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. It can read the output file produced within the PWscf post-processing (pp.x) in the XCrySDen format (.xsf). For more information, visit the official website at http://jp-minerals.org/vesta/en/.