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Tag: Open MPI

Global Arrays 5.9.2: analysis of three test suite failures on Discoverer CPU cluster

Global Arrays 5.9.2: analysis of three test suite failures on Discoverer CPU cluster

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Global Arrays underpins a number of computational chemistry codes, NWChem among them, which makes the correctness of its distributed operations a practical concern rather than an academic one. We recently built GA 5.9.2 on an AMD EPYC compute node with GCC, Open MPI 5.0.10 and OpenBLAS, added the test suite to our build recipe for the first time, and watched three of the seventy-nine tests fail. This post walks through how we established that the failures were upstream defects rather…

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ABINIT 9.8.2 on Discoverer HPC

ABINIT 9.8.2 on Discoverer HPC

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ABINIT is a powerful package for calculating a variety of optical, mechanical, vibrational, and other observable properties of materials. It is written in Fortran 95 and supports distributed parallelization model based on MPI library. This post is about how ABINIT 9.8.2 code can be compiled for high productivity on Discoverer HPC. The compilation of ABINIT code relies on the presence of a number of external auxiliary libraries, which have to be installed on the build host in advance. Most important…

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