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Fix omp offload without cuda #3514

Merged
merged 3 commits into from
Oct 6, 2021
Merged

Fix omp offload without cuda #3514

merged 3 commits into from
Oct 6, 2021

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ye-luo
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@ye-luo ye-luo commented Oct 6, 2021

Proposed changes

Intel engineers caught #3452 breaks ENABLE_OFFLOAD=ON and ENABLE_CUDA=OFF case.
#3452 was intended to change data types only but some unintended change got in.
#3452 connected MatrixUpdateOMPTarget to DiracMatrixComputeOMPTarget and caused the breakage.
So this PR 3191d09 comments out the problematic portion and restored the old code. So we can troubleshooting separately.
I expect DiracMatrixComputeOMPTarget carries issues similar to what was surfaced in #3470.

Also in 4b2ef72 I add const to RefVector type function arguments to prevent any modification.

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

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

epyc-server, dell-laptop

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Code added or changed in the PR has been clang-formatted

@ye-luo ye-luo added the bug label Oct 6, 2021
@prckent prckent requested a review from PDoakORNL October 6, 2021 14:11
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PDoakORNL approved these changes Oct 6, 2021
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Fix looks clean.

@ye-luo
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ye-luo commented Oct 6, 2021

I need to tackle #2451 for better handling testing.

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ye-luo commented Oct 6, 2021

Start testing in-house

@ye-luo ye-luo enabled auto-merge October 6, 2021 15:46
@ye-luo ye-luo merged commit f7874e4 into QMCPACK:develop Oct 6, 2021
PDoakORNL added a commit to PDoakORNL/qmcpack that referenced this pull request Oct 6, 2021
@PDoakORNL
Squashed commit of the following:
0a34412 
commit 22cc717
Author: Peter Doak <doakpw@ornl.gov>
Date:   Wed Oct 6 13:05:22 2021 -0400

    propagating mw_invertPsiM const API changes

commit fea01c4
Merge: 4e8b3f4 f7874e4
Author: Peter Doak <doakpw@ornl.gov>
Date:   Wed Oct 6 12:38:07 2021 -0400

    Merge branch 'develop' into matrix_update_engines_direct_2

commit f7874e4
Merge: 319938f 3a1fc75
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Oct 6 10:57:22 2021 -0500

    Merge pull request QMCPACK#3514 from ye-luo/fix-omp-nocuda

    Fix omp offload without cuda

commit 3a1fc75
Merge: 4b2ef72 319938f
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 21:49:12 2021 -0500

    Merge branch 'develop' into fix-omp-nocuda

commit 319938f
Merge: c093820 1a71e25
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 21:27:24 2021 -0500

    Merge pull request QMCPACK#3510 from camelto2/dirac_converter_msd

    Dirac converter with MSD wave functions

commit 4b2ef72
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 20:43:26 2021 -0500

    Mark all the RefVector const.

commit 3191d09
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 20:38:22 2021 -0500

    Revert integration with DiracMatrixComputeOMPTarget

commit 1a71e25
Merge: 9414af2 c093820
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 18:36:14 2021 -0500

    Merge branch 'develop' into dirac_converter_msd

commit 9414af2
Author: camelto2 <cmelton@sandia.gov>
Date:   Tue Oct 5 17:28:37 2021 -0600

    fix libxml leak

commit c093820
Merge: 132b560 309afa1
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 16:55:34 2021 -0500

    Merge pull request QMCPACK#3513 from quantumsteve/available_supported

    cif2cell_supported not set

commit 309afa1
Merge: 94b98f5 132b560
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 15:51:21 2021 -0500

    Merge branch 'develop' into available_supported

commit 132b560
Merge: 67490d9 486884f
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 15:28:08 2021 -0500

    Merge pull request QMCPACK#3512 from ye-luo/fix-StlPrettyPrint

    Collapsed style in StlPrettyPrint.

commit 94b98f5
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Tue Oct 5 15:02:00 2021 -0400

    copy/paste error

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit 486884f
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 13:47:02 2021 -0500

    Remove unused header inclusion.

commit a468c4a
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 01:12:10 2021 -0500

    Collapsed style in StlPrettyPrint.

commit 67490d9
Merge: aca1bf6 4ea1d47
Author: Ye Luo <yeluo@anl.gov>
Date:   Tue Oct 5 12:22:50 2021 -0500

    Merge pull request QMCPACK#3511 from quantumsteve/cif2cell_available

    Check if cif2cell is available before running ntest_nexus_structure

commit 4ea1d47
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Tue Oct 5 11:02:22 2021 -0400

    Add Python 3.10.0

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit 20d2e84
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Tue Oct 5 10:03:43 2021 -0400

    Check if cif2cell is available before running test

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit bbfe24f
Author: camelto2 <cmelton@sandia.gov>
Date:   Mon Oct 4 16:09:36 2021 -0600

    fix uninnitialized warning

commit ee35c16
Author: camelto2 <cmelton@sandia.gov>
Date:   Mon Oct 4 14:51:18 2021 -0600

    remove unused code in DiracParser

commit 0983b0a
Author: camelto2 <cmelton@sandia.gov>
Date:   Mon Oct 4 14:18:26 2021 -0600

    update manual entry for convert4qmc with DIRAC

commit 8e064a0
Author: camelto2 <cmelton@sandia.gov>
Date:   Mon Oct 4 14:11:11 2021 -0600

    clang formatting

commit 806d493
Author: camelto2 <cmelton@sandia.gov>
Date:   Mon Oct 4 14:04:21 2021 -0600

    update unit and converter tests to reflect changes in MSD for dirac

    I updated the gold.orbs.h5 to use convert4qmc -dirac df_Bi.out -TargetState 14 -prefix gold -nojastrow
    This tests the converter to make sure it can grab an arbitrary excited state to store in the hdf5.
    However, this change made it so that I needed to update the multi_slater unit tests, which relied
    on this gold.orbs.h5 file. Also, added to the unit test is reading the CI coeffs directly from the h5 file

commit 3c48afd
Merge: a4ebddb aca1bf6
Author: camelto2 <cmelton@sandia.gov>
Date:   Mon Oct 4 09:30:53 2021 -0600

    Merge remote-tracking branch 'upstream/develop' into dirac_converter_msd

commit aca1bf6
Merge: 618cdb2 2318723
Author: Paul R. C. Kent <kentpr@ornl.gov>
Date:   Sun Oct 3 13:02:42 2021 -0400

    Merge pull request QMCPACK#3505 from anbenali/Convert4qmcGuessH5Format

    Convert4qmc guess h5 format

commit 2318723
Author: Anouar Benali <abenali.sci@gmail.com>
Date:   Sun Oct 3 01:09:41 2021 -0500

    fixing passing an hdf5 file without the -orbitals tag. closing bug # QMCPACK#3503

commit 273ecb0
Author: Anouar Benali <abenali.sci@gmail.com>
Date:   Sat Oct 2 23:57:51 2021 -0500

    Change default behavior of convert4qmc: Will only generate inputs with Jastrows unless -nojastrow is specified, then only inputs with no jastrow will be generated

commit 618cdb2
Merge: c0ed5f1 0a13c01
Author: Paul R. C. Kent <kentpr@ornl.gov>
Date:   Sat Oct 2 13:32:16 2021 -0400

    Merge pull request QMCPACK#3502 from ye-luo/fix-nightly

    Fix and update nightly test scripts.

commit 0a13c01
Author: Ye Luo <yeluo@anl.gov>
Date:   Sat Oct 2 11:29:44 2021 -0500

    Fix and update nightly test scripts.

commit c0ed5f1
Merge: 4b9b609 b7ce2c8
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 18:33:06 2021 -0500

    Merge pull request QMCPACK#3501 from ye-luo/fix-hip

    Fix HIP CMake

commit b7ce2c8
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 17:27:49 2021 -0500

    Fix HIP CMake.

commit 4b9b609
Merge: 91fa888 4042431
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 15:37:41 2021 -0500

    Merge pull request QMCPACK#3489 from prckent/ppconvertcmakeclean

    Fix ppconvert memory bugs and enable in testing

commit 4042431
Merge: d48bd76 91fa888
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 14:37:23 2021 -0500

    Merge remote-tracking branch 'origin/develop' into ppconvertcmakeclean

commit d48bd76
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 14:37:06 2021 -0500

    Update README.md about CUDA_ARCH

commit 91fa888
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Wed Sep 29 11:10:37 2021 -0400

    Add docs for macOS CI

commit fe5aa2d
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Wed Sep 29 09:46:20 2021 -0400

    Add Python dependencies on macOS runner

commit 60724b9
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Tue Sep 28 17:06:13 2021 -0400

    Reduce brew dependencies

commit 72d4c01
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Tue Sep 28 16:39:07 2021 -0400

    Add macOS CI on GitHub Actions

    gcc-11 real build
    brew dependencies

commit 7ee1a1d
Merge: d008890 a4bb505
Author: Paul R. C. Kent <kentpr@ornl.gov>
Date:   Fri Oct 1 13:37:48 2021 -0400

    Merge pull request QMCPACK#3492 from quantumsteve/cudatoolkit

    Eliminate deprecated find_package(CUDA) from qmcpack

commit a4ebddb
Author: camelto2 <cmelton@sandia.gov>
Date:   Fri Oct 1 10:43:24 2021 -0600

    fix for spinors in h5 and xml for MSD

commit a4bb505
Merge: d947ca1 d008890
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 12:08:40 2021 -0400

    Merge remote-tracking branch 'origin/develop' into cudatoolkit

commit d947ca1
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 12:08:26 2021 -0400

    Update build_olcf_summit_Clang.sh

commit d008890
Merge: a556925 d546e4e
Author: Ye Luo <yeluo@anl.gov>
Date:   Fri Oct 1 11:08:04 2021 -0500

    Merge pull request QMCPACK#3498 from ye-luo/opt-J2

    Fix and optimize offload J2

commit 3884a95
Author: camelto2 <cmelton@sandia.gov>
Date:   Thu Sep 30 22:27:46 2021 -0600

    correct MSD xml generated

commit d546e4e
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 22:19:53 2021 -0500

    Minimize recompute in J2.

commit 517dea7
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 01:14:49 2021 -0500

    Cure non-determinisitic offload J2.

    Reproducer:
    NiO a64 batched_driver performance test. Run 1 VMC step with 1 thread over and over.
    The scalar.dat is not deterministic. Kinetic is different.
    mw_updateVGL. Inject print before and after the offload region. walker 13 and electron 741.
    Sometimes the value is not updated even if a walker is accepted.

commit 587634d
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 19:10:31 2021 -0500

    Update installation.rst

commit f8ed8db
Merge: fe7fba7 a556925
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 19:01:19 2021 -0500

    Merge remote-tracking branch 'origin/develop' into cudatoolkit

commit fe7fba7
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 19:00:23 2021 -0500

    Allow OFFLOAD_ARCH not being set for NVHPC.

commit a9e69a1
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 18:43:55 2021 -0500

    Make NVHPC support CMAKE_CUDA_ARCHITECTURES as a list.

commit be7893e
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 16:58:44 2021 -0500

    Our header only wrappers needs cuda include path.

commit 9b36461
Merge: 575ea73 34953ef
Author: camelto2 <cmelton@sandia.gov>
Date:   Thu Sep 30 14:38:47 2021 -0600

    Merge remote-tracking branch 'upstream/develop' into dirac_converter_msd

commit 575ea73
Author: camelto2 <cmelton@sandia.gov>
Date:   Thu Sep 30 14:37:43 2021 -0600

    enable complete open shell CI parsing for DIRAC converter

commit 8f1b5af
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Thu Sep 30 16:30:05 2021 -0400

    update documentation

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit afd2294
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Thu Sep 30 16:06:50 2021 -0400

    Check LLVM offload only contains one architecture

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit 3ca4e31
Merge: 3ba75e9 b5571ec
Author: Paul R. C. Kent <kentpr@ornl.gov>
Date:   Thu Sep 30 14:51:29 2021 -0400

    Merge pull request #1 from williamfgc/ppconvertcmakeclean-fix-leaks

    Ppconvertcmakeclean fix memory leaks

commit b5571ec
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Thu Sep 30 13:46:49 2021 -0400

    Revert clang-format related changes

commit 9b2e2fb
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Thu Sep 30 11:47:07 2021 -0400

    Fix leaks associated with Grid raw pointer

    Use std::shared_ptr to enable copy constructors

commit 216d9dd
Author: William F Godoy <williamfgc@yahoo.com>
Date:   Thu Sep 30 10:47:27 2021 -0400

    Address leaks in XMLWriterClass

    Use std::shared_ptr to allow for deep copy constructors

commit 058e446
Author: Ye Luo <yeluo@anl.gov>
Date:   Thu Sep 30 10:06:18 2021 -0400

    Update recipes under config for CUDA change.

commit b39aea6
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Sep 29 19:06:57 2021 -0500

    Set CMAKE_CUDA_ARCHITECTURES early.

commit ebf7849
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Sep 29 19:02:47 2021 -0500

    Make platform_cuda_legacy depend on CUDA::cudart

commit 81457ad
Merge: 57e55d3 ed14d86
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Sep 29 17:52:01 2021 -0500

    Merge remote-tracking branch 'origin/develop' into cudatoolkit

commit 57e55d3
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Sep 29 17:30:50 2021 -0500

    Set back CUDA default to C++14.

commit 734415c
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Sep 29 17:24:08 2021 -0500

    CMAKE_CUDA_ARCHITECTURES needs CMake 3.18.

commit 707977e
Author: Ye Luo <yeluo@anl.gov>
Date:   Wed Sep 29 17:22:44 2021 -0500

    More accurate stopper message.

commit 761745b
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Wed Sep 29 17:36:10 2021 -0400

    Apply changes recommended by @ye-lou.

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit b607510
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Wed Sep 29 15:06:19 2021 -0400

    Don't change required CMake version

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit ed13bd8
Author: Steven Hahn <hahnse@ornl.gov>
Date:   Fri Sep 24 10:47:26 2021 -0400

    Eliminate depricated find_package(CUDA) from qmcpack

    Replace it with first-class language support and find_package(CUDAToolkit)

    Signed-off-by: Steven Hahn <hahnse@ornl.gov>

commit 3ba75e9
Author: Paul Kent <kentpr@ornl.gov>
Date:   Tue Sep 28 22:04:05 2021 -0400

    Test label

commit dc39dba
Author: Paul Kent <kentpr@ornl.gov>
Date:   Tue Sep 28 21:55:32 2021 -0400

    Try public in cmake
@PDoakORNL PDoakORNL mentioned this pull request Oct 6, 2021
Merged
@ye-luo ye-luo deleted the fix-omp-nocuda branch October 12, 2021 12:58
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