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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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Update Summit build recipe #5060

Closed ye-luo closed 1 week ago

ye-luo commented 1 week ago

Proposed changes

For SummitPlus

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

Does this introduce a breaking change?

What systems has this change been tested on?

Summit

Checklist

ye-luo commented 1 week ago

Test this please

ye-luo commented 1 week ago 
The following tests FAILED:
         10 - deterministic-unit_test_message_mpi (Failed)
         30 - deterministic-unit_test_wavefunction_trialwf (Failed)
         31 - deterministic-unit_test_wavefunction_sposet (Failed)
         39 - deterministic-unit_test_estimators (Failed)
         40 - deterministic-unit_test_estimators_mpi (Failed)
         45 - deterministic-unit_test_new_drivers_mpi-r3 (Failed)
         46 - deterministic-unit_test_new_drivers_mpi-r4 (Failed)
         47 - deterministic-unit_test_new_drivers_mpi-r16 (Failed)
         97 - deterministic-restart-8-2 (Failed)
         98 - deterministic-restart-8-2-restart (Failed)
        103 - deterministic-restart_batch-8-2 (Failed)
        104 - deterministic-restart_batch-8-2-restart (Failed)
        106 - deterministic-restart_batch-8-2-exists-qmc_short_batch.s000.config.h5 (Failed)
        107 - deterministic-restart_batch-8-2-exists-qmc_short_batch.s000.random.h5 (Failed)
        113 - deterministic-restart_dmc-8-2 (Failed)
        114 - deterministic-restart_dmc-8-2-restart (Failed)
        119 - deterministic-restart_dmc_disable_branching-8-2 (Failed)
        120 - deterministic-restart_dmc_disable_branching-8-2-restart (Failed)
        125 - deterministic-save_spline_coefs-8-2 (Failed)
        126 - deterministic-save_spline_coefs-8-2-restart (Failed)
        127 - deterministic-save_spline_coefs-8-2-check (Failed)
        598 - deterministic-ensemble_blocks_LiH_ae-vmc_msdj-4-1 (Failed)
        600 - deterministic-ensemble_blocks_LiH_ae-vmc_msdj-5-1 (Failed)
        601 - deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff-4-4 (Failed)
        602 - deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff-4-4-check (Failed)
        603 - deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff-4-4 (Failed)
        604 - deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff-4-4-check (Failed)
        784 - deterministic-ensemble_blocks_LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-4-1 (Failed)
        786 - deterministic-ensemble_blocks_LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-5-1 (Failed)

MPI (np>=3) test failure are caused by my settings. np=2 cases are all good. all the failure in wavefunction unit tests are small numerical issues. No alarm. estimator test failure are known https://github.com/QMCPACK/qmcpack/issues/4857

prckent commented 1 week ago

For future reference, noting the deterministic-unit_test_estimators bus error on macos CI, similar to #4287 . Lets keep an eye on it.

prckent commented 1 week ago

The test failures are similar to what I got with the updated build script and development LLVM earlier this month. Mostly issues with test configuration and jsrun. Given the uniqueness of these problems to Summit and Summit's current status, I don't think it makes sense to spend time on those.