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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Refactor DelayedUpdateBatched and DiracDeterminantBatched #5026

Closed ye-luo closed 1 month ago

ye-luo commented 1 month ago

Review after merging #5025

Proposed changes

DelayedUpdateBatched got renamed and generalized from MatrixDelayedUpdateCUDA and connected to OMPTarget. The SM1 MatrixUpdateOMPTarget has been removed.

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

epyc-server

Checklist

ye-luo commented 1 month ago

Test this please

prckent commented 1 month ago

Test this please

ye-luo commented 1 month ago

The failure pattern on CI ROCm is inconsistent. from last night

The following tests FAILED:
    714 - deterministic-Co_L2_std-vmc_dmc-1-1 (Timeout)
    720 - deterministic-Co_L2_std-vmc_dmc-1-1-1-kinetic (Failed)
    721 - deterministic-Co_L2_std-vmc_dmc-1-1-1-totenergy (Failed)
    722 - deterministic-Co_L2_std-vmc_dmc-1-1-1-samples (Failed)
    723 - deterministic-Co_L2_std-vmc_dmc-1-1-1-potential (Failed)
    724 - deterministic-Co_L2_std-vmc_dmc-1-1-1-localecp (Failed)
    725 - deterministic-Co_L2_L2-vmc_dmc-1-1 (Timeout)
    731 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-kinetic (Failed)
    732 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-totenergy (Failed)
    733 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-samples (Failed)
    734 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-potential (Failed)
    735 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-localecp (Failed)
    1899 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4 (Timeout)
    1900 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-kinetic (Failed)
    1901 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-totenergy (Failed)
    1902 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-eeenergy (Failed)
    1903 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-potential (Failed)
    1904 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-ionion (Failed)
    1905 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-localecp (Failed)
    1906 - deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj-1-4-nonlocalecp (Failed)

from this morning after merging develop

The following tests FAILED:
    680 - deterministic-He_ae-opt_vmc-batch-mwalkers-1-16 (Timeout)
    681 - deterministic-He_ae-opt_vmc-batch-mwalkers-1-16-totenergy (Failed)
    714 - deterministic-Co_L2_std-vmc_dmc-1-1 (Timeout)
    720 - deterministic-Co_L2_std-vmc_dmc-1-1-1-kinetic (Failed)
    721 - deterministic-Co_L2_std-vmc_dmc-1-1-1-totenergy (Failed)
    722 - deterministic-Co_L2_std-vmc_dmc-1-1-1-samples (Failed)
    723 - deterministic-Co_L2_std-vmc_dmc-1-1-1-potential (Failed)
    724 - deterministic-Co_L2_std-vmc_dmc-1-1-1-localecp (Failed)
    725 - deterministic-Co_L2_L2-vmc_dmc-1-1 (Timeout)
    731 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-kinetic (Failed)
    732 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-totenergy (Failed)
    733 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-samples (Failed)
    734 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-potential (Failed)
    735 - deterministic-Co_L2_L2-vmc_dmc-1-1-1-localecp (Failed)

I have no issue locally on my Radeon VII.