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ccq-software-build

CCQ software build scripts to be run on rusty, workstations, or popeye with available modules.

topdir lists available codes, and subdirs should be labelled by version numbers, and build chain. We should limit ourselves to OpenMPI and IntelMPI build chains. Hence, a typical module file should load for example the following modules:

gcc/11 openmpi4 intel-oneapi-mkl

Each code dir contains helper files, and a bash script install.sh. Executing this this script with bash:

bash install.sh

compiles the code, ideally completely without adaptions, and finally creates a module file. By adding the following line to your bashrc you can load these modules:

export MODULEPATH=/path/to/ccq-software-build/modules:$MODULEPATH

Just exchange the modulepath above with the location of the git repo on your machine.

The following codes are supported:

  • Wannier90 ver 3.1 using the same build chain as Vasp 6.3
    • required to build first for Vasp and QE
  • Vasp ver 6.3 linked against Wannier90 ver 3.1
    • vasp tgz file required
    • OpenMPI 4, Intel MKL including Scalapack and blacs, FFTW
    • Wannier90 is fully MPI enabled
  • Quantum Espresso ver 7.1
  • Elk ver 6.8.4 including wannier90 interface
    • OpenMPI 4, Intel MKL including Scalapack and blacs, FFTW
  • triqs 3.1.x stable branch using the same build chain as the above DFT codes
    • includes the triqs applications: cthyb, dfttools, maxent, TPRF, ctseg, ctint, ForkTPS, solid_dmft, Hartree_Fock
    • additional unstable branch installation

To start just go into one of the software folders provides and just type bash install.sh.

Note on MPI version

For running on different parts of rusty/popeye the MPI version needs to be adapted. At the moment everything is compiled using the default openmpi4 module, which is optimal for all infiband connected nodes (rome and worker0xxx), e.g. the constrain rome or no constraint. Moreover, these version works fine on all Linux workstations. To use the compiled code on the skylake or broadwell nodes with constraint skylake or broadwell in a slurm job one has to change the MPI module before each job by loading afterwards additionally the module openmpi-opa. In general no recompiling of the code is necessary. More information can be found here: https://docs.simonsfoundation.org/index.php/MPI

For triqs job files for rusty rome and skylake can be found in the directory of the install script.

nixpack module system

Currently the normal modules without nix2 in the folder name will build codes with modules/1.xx nixpack version. The installation scripts in folders tagged with a nix2 in the name will use the newer modules/2.xx modules for Rocky.