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Fix multiple gpu support #17

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joshkamm opened this issue Nov 8, 2024 · 0 comments
Open

Fix multiple gpu support #17

joshkamm opened this issue Nov 8, 2024 · 0 comments

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@joshkamm
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joshkamm commented Nov 8, 2024

11/8/24: I'm currently meeting with Paul and we are looking into why this isn't working. Paul removed USE_ACC preprocessor statements to ensure that ACC pragma statements are immediately preceding loops.

Paul thinks if you try to compute the 3 center integrals on multiple GPUs it will fail. He modified compute_ints in hartree.cpp to only use 1 GPU for the 3 center integrals. Search for "CPMZ kludge"

We should finish SlaterGPU/#16 and then come back to this.

@joshkamm joshkamm changed the title Fix multiple gpu support in SlaterGPU Fix multiple gpu support Nov 8, 2024
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