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HIP and MPI+HIP updates#361

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ohearnk wants to merge 55 commits intomerzlab:mastermerzlab/QUICK:masterfrom ohearnk:hip-f-func-portingohearnk/QUICK:hip-f-func-portingCopy head branch name to clipboard

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Commits on Apr 15, 2024

• Port updated CUDA and MPI+CUDA codes (f function support) to HIP and MPI+HIP codes. Unify CUDA and HIP code paths (CUDA / HIP => GPU, CUDA_MPIV / HIP_MPIV => MPIV_GPU, etc.).

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Commits on Apr 18, 2024

• Merge branch 'master' into hip-f-func-porting.

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Commits on Apr 19, 2024

• Merge branch 'master' into hip-f-func-porting.

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• Fix uninitialized variable usage.

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• Add missed file during CUDA source conversion via hipify-perl (*.cuh).

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• Fix source file permissions. Remove unused code.

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Commits on Apr 30, 2024

• Merge branch 'master' into hip-f-func-porting.

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Commits on May 1, 2024

• Deduplicate GPU codes (CUDA/HIP). Change several static constants to preprocessor definitions for performance and storage considerations. Refactor preprocessor defintions to avoid unnecessary arith…

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• Fix include path for HIP builds. Match preprocessor controlled code paths for older HIP builds.

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Commits on Jun 22, 2024

• Fix initialized data in GPU code (1e and 2e integrals, address later regarding STORE_OPERATOR). Fix segfault in debug builds of GPU code without ERI f function supported enabled but basis contains …

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Commits on Jun 26, 2024

• Conditionally compile ROCsolver code (for SCF diagonalizations) if toggled on in CMake build.

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• Further GPU code deduplication. Use faster math functions for simple power functions (inlined device functions calling pow to preprocessor definitions using multiplication operations). Other code c…

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Commits on Jul 1, 2024

• Remove unnecessary DGEMM in SCF for CUDA GPU codepaths.

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• Ensure QUICK GPU architectures are always set correctly for HIP builds. Add CMake option to enable LLVM-based address sanitizer (ASAN) for debugging with HIP builds.

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Commits on Aug 20, 2024

• Remove improper legacy atomic support for double precision arithmetic and replace with emulation at full double precision for pre-Pascal NVIDIA GPUs (previously toggled via USE_LEGACY_ATOMICS). Not…

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• Fix declaration for emulated double precision atomic addition.

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Commits on Aug 21, 2024

• Reduce the number of atomics used during computation of operator matices.

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• Reduce the number of atomics used during computation of operator matices.

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Commits on Aug 22, 2024

• Fix memory leaks.

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• Fix deallocation issue.

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• OEI code tuning.

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• Hand-tune ERI gradient code.

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Commits on Aug 23, 2024

• More ERI gradient tuning. Other code clean-up.

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Commits on Aug 30, 2024

• Fix truncation of double precision absolute value calculations for cut-offs (abs -> fabs). Tune exchange correlation code.

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• Remove superfluous arithmetic in generated one electron integral code.

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Commits on Sep 19, 2024

• Indexing changes for intermediate data structures.

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• Remove stack size limits and cache config hints.

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Commits on Oct 2, 2024

• Revert commit 609e55a.

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• Add ROCm version check (via hipcc) to fail for known versions afflicted by compiler bug.

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Commits on Oct 3, 2024

• Fix ROCm/HIP version check.

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Commits on Oct 14, 2024

• Merge branch 'master' into hip-f-func-porting.

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Commits on Oct 21, 2024

• Merge branch 'master' into hip-f-func-porting.

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Commits on Oct 24, 2024

• Merge branch 'master' into hip-f-func-porting.

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Commits on Oct 25, 2024

• Revert commit 01315f6. Simplify legacy atomics code.

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• Configure rocBLAS source directory by ROCm version. Re-enable legacy atomics and ERI f function code in HIP versions.

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Commits on Oct 26, 2024

• Fix non-legacy atomics in gradient calculations.

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Commits on Oct 28, 2024

• Standardize type conversions in legacy atomic codepath.

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• More type conversion standization for legacy atomics (host-side code).

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Commits on Oct 30, 2024

• Fix integer atomics conversion in HIP codes.

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• Correctly scope emulated double precision atomics with integer atomics.

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Commits on Dec 9, 2024

• Add wrappers for GPU functions.

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Commits on Dec 10, 2024

• Merge branch 'master' into hip-f-func-porting.

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Commits on Dec 11, 2024

• HIP: switch to non-deprecated functions. Use native atomic functions.

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Commits on Dec 18, 2024

• Remove unused code.

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• Further restrict HIP builds to known working ROCm versions.

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Commits on Dec 21, 2024

• Disable diagonalization on the GPU with rocSOLVER for older ROCm version (< v5.3.0) due to poor performance and use CPU diagonalization routines instead.

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Commits on Dec 24, 2024

• Make error messages GPU-agnostic.

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Commits on Jan 6, 2025

• Update log file citation to match that in README.

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Commits on Jan 7, 2025

• Update README to reflect HIP support being restored.

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• Add GFX942 target to CMake flags (QUICK_USER_ARCH) for supporting builds on AMD MI300 series GPUs.

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Commits on Jan 9, 2025

• Clean up ERI f-function specific code (ffff integrals). Remove unused function arguments to save stack space.

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Commits on Jan 13, 2025

• More ERI f-function cleanup (remove unused variables).

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Commits on Jan 17, 2025

• Clean up GPU ERI code drivers (remove unused variables, other code clean up).

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Commits on Jan 23, 2025

• Clean up GPU horizonal recurrence relation code.

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Commits on Jan 24, 2025

• Remove Boys function differentation codepaths (not implemented yet). Remove GPU functions from exported function interfaces (not required and may negatively impact compilation). Other code clean-up.

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