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Applications and Frameworks available for testing

March 03, 2020

The following applications and frameworks are installed on Eagle, and can be accessed from the test modules collection. They can be made visible with the command

module use /nopt/nrel/apps/modules/test/modulefiles

  • ANSYS 2019R3
  • COMSOL 5.5
  • Anaconda 2019.10
  • Dakota 6.9
  • GAMS 30.2
  • Gaussian 16 revision C. Module gaussian/G16C_GPU is the complete version including Volta GPU support.
  • netCDF Operators 4.7.9, via the nco/4.7.9 module.
  • Portland Group compilers version 20.1, via the pgi64 module. These might be of particular interest for OpenACC support.
  • Singularity 3.5.3
  • VASP 6.1.0: See module help vasp/6.1.0 output for details. VASP 6 adds OpenMP shared memory parallelism in the non-GPU builds and CUDA support in GPU builds. Note that the VASP developers do not offer a GPU-enabled Gamma-point-only version of the code. Users will need an active license and verified membership in a VASP workgroup to access our binaries, see https://www.nrel.gov/hpc/eagle-software-vasp.html.  The binaries do not include third-party VTST or solvation capabilities at the present time. These will be integrated once third-party developers have had time to test against VASP 6.
  • XPressMP 8.8.0

As always, these packages are in a test (pre-deployment) state, and may be changed or deleted at any time. In their test state, no warranties are offered regarding functionality, correctness, or performance–please let us know if you encounter any issues with these packages.

Any modules in the test collection not listed above are outside of our current support portfolio. Please contact the package owner (this may be the owner of the module file, or the installation to which the file points) for more specific information.

We hope to deploy the listed packages into production shortly.