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