Add LCAO performance tests #1639
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Can one of the maintainers verify this patch? |
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OK to test |
prckent
requested changes
Jun 16, 2019
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Thanks.
- Lets put all the .h5 files in the same directory/URL on Box, including the legacy CORAL graphite and our existing NiO spline and AFQMC files. I suggest a new name such as QMCPACK_Performance_Inputs or similar. (We need a host with a better user experience.) @ye-luo is the current files owner.
- How long are these expected to take to run?
ye-luo
reviewed
Jun 17, 2019
tests/performance/C-molecule/README
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| Download the necessary C-molecule h5 orbital files of different sizes from | ||
| the following link | ||
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| https://anl.box.com/s/pveyyzrc2wuvg5tmxjzzwxeo561vh3r0 |
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This is the correct link.
https://anl.app.box.com/s/88z6quep9e7gp8vqagtupkg73zdumpaj
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Change of strategy. Single URL for all files from now on.
ye-luo
reviewed
Jun 17, 2019
| for details of the current tests and input files and to download them. | ||
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| Currently the files must be downloaded via\\ | ||
| \url{https://anl.box.com/s/pveyyzrc2wuvg5tmxjzzwxeo561vh3r0} and \\ | ||
| \url{https://anl.box.com/s/j5d6jeazpgx5441s04ajtv77iogoyjsh}. | ||
| \url{https://anl.box.com/s/j5d6jeazpgx5441s04ajtv77iogoyjsh} (C-graphite file). | ||
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Please add a link to C h5 files.
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See comment below. After updating we should only have a single unique box url.
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Please remove C.BFD.xml and use softlink instead. There is a copy at |
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@ye-luo We should use a single URL for all our files from now on. This is simpler and scales better. Please work with @Hyeondeok-Shin to update appropriately. (Will reconsider if there are issues with Box.com). |
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Confirming that these tests run OK (oxygen, PGI2019 compiler with MKL). We might consider more steps per block in future since the smaller systems are perhaps too fast. There are some interesting timing differences between ae and pp runs, but we should check more runs, compilers & platforms before drawing conclusions. |
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@prckent @ye-luo Now box URLs for h5 are replaced to the same upper folder for all performance tests. H5 file located sub-folders are using the name of a system in the tests, so users can easily find h5 files. |
prckent
approved these changes
Jun 18, 2019
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These benchmarks are VMC and DMC runs for carbon molecules in order to measure LCAO performance for various system sizes. The simulated systems are various sizes of a carbon ring (C12, C18 ,C24, and C30) and C60 buckyball. All-electron tests (ae) with the cusp correction and tests with a pseudopotential (pp) are included in carbon ring tests.
Name Atoms Electrons Electrons per spin
C12 12 48(pp), 72(ae) 24(pp),36(ae)
C18 18 72(pp),108(ae) 36(pp),54(ae)
C24 24 96(pp),144(ae) 48(pp),72(ae)
C30 30 120(pp),180(ae) 60(pp),90(ae)
C60 60 240(pp) 120(pp)
More details (h5 files location, etc.) can be found in README.
Hyeondeok Shin