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TCR ver 0.2
Before sending request to install new software on computing nodes :
- use slurm interactive session and check ( it is probably already installed )
- if it is not installed yet, but is is not available in standard repositories consider installing it from source in user space. You can find some examples how to do it bellow.
- if you are not familiar with compiling software, feel free to ask
- if you are not familiar with distributed computing and need help with computing job optimalization, also feel free to ask
Software related issues ( how to compile, how to use, benchmark, … ) :
GROMACS 2020.1, more...
Quantum Espresso 6.5, more...
LAMMPS version (29 Oct 2020), more...