RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.

GNU General Public License v2.0

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Building RMG on cades at ORNL #13

Closed elbriggs closed 1 year ago

elbriggs commented 5 years ago

Starting a thread to document building (and running) RMG on cades.

elbriggs commented 5 years ago

The following set of modules was found to work on Cades for rmg-cpu.

======================================= Currently Loaded Modulefiles: 1) env/cades-virtues 4) xalt/0.7.6 7) hdf5/1.10.3 2) gcc/5.3.0 5) PE-gnu/1.0 3) openmpi/1.10.3 6) cmake/3.12.0

elbriggs commented 1 year ago

Build instructions for specific machines will be moved to the wiki.