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aws-samples / aws-parallelcluster-hpc-quickstart

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Fix issue 107 - install both gmx and gmx_mpi gromacs binaries #108

Closed iankouls-aws closed 1 year ago

iankouls-aws commented 1 year ago

Issue #, if available: https://github.com/aws-samples/awsome-hpc/issues/107#issue-1603452731

Description of changes: Configure gromacs build once with DGMX_MPI=OFF and once with GDMX_MPI=on. Make and install both to include both gmx and gmx_mpi binaries in gromacs setup.

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mhuguesaws commented 1 year ago

Any update on the comments?

iankouls-aws commented 1 year ago

Added make clean before second build.

iankouls-aws commented 1 year ago

Tests succeeded