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Some of the DFTB versions have been built with MPI to allow processing across multiple nodes - see the tables below.
Please read section 2.11 Parallel of the manual to understand how to configure your input to effect the parallel behavior of your code.
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Version | Notes | ||
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22.2 | Provides multi node parallelism. It has not been built with the optional packages: ARPACK-NG, ELSE, MAGNA nor PLUMED2. Note: This is the first version that installs DFTB via a conda environment, previous versions were manually installed. MPI functionality is provided by and packaged within the conda environment itself, and does not require us to load compilers/openmpi libraries. To utilize MPI your command line needs to take the form:
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21.2_mdForces | Provides multi node parallelism. This version is build from the specific mdForces tree branch off of the main application. It has been built with the optional package: ARPACK-NG | ||
22.1-ompi | Provides multi node parallelism. To utilize MPI your command line needs to take the form:
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Using on Teton
Version | Notes |
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21.2 | Does provide multi node parallelism (which in itself does not support the ARPACK-NG library). It has not been built with the optional packages: ELSE, MAGNA nor PLUMED2. |
21.2_mdForces | Does provide multi node parallelism. This version is build from the specific mdForces tree branch off of the main application. |
20.1 | Version 20.1 has been built with the optional ARPACK-NG library for excited state DFTB functionality. It does NOT provide multi node parallelism. |