mirror of https://github.com/QMCPACK/qmcpack.git
115 lines
4.5 KiB
Plaintext
115 lines
4.5 KiB
Plaintext
Carbon molecules QMC Performance Benchmarks
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1. Introduction
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These benchmarks are VMC and DMC runs for carbon molecules
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in order to measure LCAO performance for various system sizes.
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This is in contrast to the conventional integration tests where
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the particle counts are too small to be representative.
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Care is still needed to remove initialization, I/O, and compute
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a representative performance measure.
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See the explanation, discussion, and disclaimer in ../NiO/README for
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general guidelines. If you are interested in setting up a new benchmark
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or figure of merit, we encourage you to contact the developers.
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The ctest integration is sufficient to run the benchmarks and measure
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relative performance from version to version of QMCPACK and assess
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proposed code changes. To obtain highest performance on a particular
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platform, you will have to run the benchmarks in a standalone manner
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and tune thread counts, placement, walker count (etc.)
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2. Simulated system and QMC methods tested
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The simulated systems are various sizes of a carbon ring (C12,C18,C24,
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and C30) and C60 buckyball. All-electron tests (ae) using the cusp
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correction and pseudopotential tests (pp) are included.
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Name Atoms Type Electrons Electrons per spin
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C12 12 AE 72 36
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C12 12 PP 48 24
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C18 18 AE 108 54
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C18 18 PP 72 36
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C24 24 AE 144 72
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C24 24 PP 96 48
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C30 30 AE 180 90
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C30 30 PP 120 60
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C60 60 PP 240 120
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Runs consist of a number of short blocks of (i) VMC without drift (ii)
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VMC with drift term included (iii) DMC with constant population.
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Two sets of wavefunction are tested: LCAO with a one and
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two body Jastrow functions, and a more complex form with an additional
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three body Jastrow function.
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The tests require at least QMCPACK 3.6.0.
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3. Requirements
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Download the necessary C-molecule h5 orbital files of different sizes from
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the following link
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https://anl.box.com/s/yxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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Or directly download files in the command line via curl -L -O -J <URL>
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# C12-e48-pp.h5
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https://m.box.com/file/474121722881/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C12-e72-ae.h5
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https://m.box.com/file/474099607858/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C18-e72-pp.h5
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https://m.box.com/file/474099751699/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C18-e108-ae.h5
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https://m.box.com/file/474116479642/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C24-e96-pp.h5
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https://m.box.com/file/474116394246/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C24-e144-ae.h5
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https://m.box.com/file/474086364543/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C30-e120-pp.h5
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https://m.box.com/file/474084269761/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C30-e180-ae.h5
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https://m.box.com/file/474119243687/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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# C60-e240-pp.h5
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https://m.box.com/file/474117801956/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
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The above direct links were verified in July 2022 but may be fragile.
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Only the specific problem sizes needed for the intended benchmarking runs need to be downloaded.
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Please check the md5 value of h5 files before starting any
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benchmarking.
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$ md5sum *.h5
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8dcd0bb357442e853a126842546af2cc C12-e48-pp.h5
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a76f999ac0c4df13baf8800ebbbfbf24 C12-e72-ae.h5
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b4fdeab06d9f8d5abb0ca7152eaf03a4 C18-e108-ae.h5
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43b4a4ac29b84ff4dc37aa56fc1ca313 C18-e72-pp.h5
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d3f184f6eb136477909539506e132a06 C24-e144-ae.h5
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e62de6f422e78538df5853af099f1a5c C24-e96-pp.h5
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002e09fac80d51f68fb95b8a7ed6e9c6 C30-e120-pp.h5
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71d484f901741c559209d29e6adce09f C30-e180-ae.h5
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6ce9deef7b9ed6c1f9ecab100fe5b2d4 C60-e240-pp.h5
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$ ls -l *.h5
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301840 C12-e48-pp.h5
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339864 C12-e72-ae.h5
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663864 C18-e108-ae.h5
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584080 C18-e72-pp.h5
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1117464 C24-e144-ae.h5
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979216 C24-e96-pp.h5
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1487248 C30-e120-pp.h5
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1700664 C30-e180-ae.h5
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5316568 C60-e240-pp.h5
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The data files should be placed in a directory labeled C-molecule.
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QMC_DATA should be set to the directory containing C-molecule
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when CMake is run.
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4. Throughput metric
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5. Benchmarking with ctest
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6. Running the benchmarks manually
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7. Additional considerations
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See ../NiO/README
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