mirror of https://github.com/QMCPACK/qmcpack.git
69 lines
2.5 KiB
Plaintext
69 lines
2.5 KiB
Plaintext
Carbon Graphite QMC Performance Benchmark
|
|
|
|
1. Introduction
|
|
|
|
This benchmark is the "graphite 4x4x1" 256 electron system previously
|
|
used for the CORAL procurement and related benchmarking efforts. Many
|
|
details of the runs (steps, blocks, timestep, nodes) have been changed
|
|
to keep the benchmark short and to only use 1 node. i.e. It is not
|
|
"the" CORAL benchmark. Additionally, the jastrow distance cutoff has
|
|
also been made legal (6.338 vs 6.4), which will permit current
|
|
versions of QMCPACK to run.
|
|
|
|
See the explanation, discussion, and disclaimer in ../NiO/README for
|
|
general guidelines. Note that for benchmarking of QMCPACK's
|
|
performance for solid-state materials, the QMCPACK developers
|
|
currently prefer the newer NiO benchmarks because they cover a range
|
|
of system sizes. 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 must run the benchmarks in a standalone manner and tune
|
|
thread counts, placement, walker count (etc.)
|
|
|
|
2. Simulated system and QMC methods tests
|
|
|
|
Simulated systems are 1x1x1, 2x2x1, 3x3x1, and 4x4x1 repeat of
|
|
a graphite primitive cell. These are labeled with a number indicating
|
|
the total electron count, 256, 144, 64, and 16, respectively.
|
|
|
|
Name Atoms Electrons Electrons per spin
|
|
S256 64 256 128
|
|
S144 36 144 72
|
|
S64 16 64 32
|
|
S16 4 16 8
|
|
|
|
Runs consist of a number of short blocks of (i) VMC without drift (ii)
|
|
VMC with drift term included (iii) DMC with constant population.
|
|
|
|
3. Requirements
|
|
|
|
Download the necessary C-graphite h5 orbital file from the following link
|
|
|
|
https://anl.box.com/s/yxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
|
|
|
|
Or directly download the file in the command line via
|
|
|
|
curl -L -O -J https://m.box.com/file/224522610118/download?shared_link=https%3A%2F%2Fanl.box.com%2Fs%2Fyxz1ic4kxtdtgpva5hcmlom9ixfl3v3c
|
|
|
|
$ md5sum *.h5
|
|
30323351a2636ba4987e216be5c383a1 lda.pwscf.h5
|
|
|
|
The above direct link was verified in July 2022 but may be fragile.
|
|
|
|
$ ls -l *.h5
|
|
3187556652 lda.pwscf.h5
|
|
|
|
The h5 file should be placed in a directory labeled C-graphite.
|
|
QMC_DATA should be set to the directory containing C-graphite
|
|
when CMake is run.
|
|
|
|
4. Throughput metric
|
|
5. Benchmarking with ctest
|
|
6. Running the benchmarks manually
|
|
7. Additional considerations
|
|
|
|
See ../NiO/README
|