Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add documentation for MAX_ATOMS variable for the performance test #4134

Merged
merged 3 commits into from
Jul 28, 2022
Merged

Add documentation for MAX_ATOMS variable for the performance test #4134

Show file tree
Hide file tree
Changes from 2 commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
bdfb44b
Add documentation for MAX_ATOMS variable for the performance test
Hyeondeok-Shin Jul 27, 2022
c6318b9
Edit doc.
ye-luo Jul 27, 2022
b8d573b
Merge branch 'develop' into deterministic_test
ye-luo Jul 28, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
9 changes: 6 additions & 3 deletions docs/installation.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1716,9 +1716,8 @@ The NiO tests are for bulk supercells of varying size. The QMC runs consist of s
without drift (2) VMC with drift term included, and (3) DMC with
constant population. The tests use spline wavefunctions that must be
downloaded as described in the README file because of their large size. You
will need to set ``-DQMC_DATA=YOUR_DATA_FOLDER``
when running CMake as
described in the README file.
will need to set ``-DQMC_DATA=<full path to your data folder>``
when running CMake as described in the README file.

Two sets of wavefunction are tested: spline orbitals with one- and
two-body Jastrow functions and a more complex form with an additional
Expand All @@ -1728,6 +1727,10 @@ in the hundreds of electrons up to low thousands of electrons are representative
research runs performed in 2017. The largest runs target
future machines and require very large memory.

All system sizes in the table below will be tested as long as the corresponding h5 files are available in the data folder.
You may limit the maximal system size of tests by an atom count via ``-DQMC_PERFORMANCE_NIO_MAX_ATOMS=<number of atoms>``.
Only tests with their atom counts below and equal to ``<number of atoms>`` are added to the performance tests.

.. table:: System sizes and names for NiO performance tests. GPU performance
tests are named similarly but have different walker counts.

Expand Down
4 changes: 2 additions & 2 deletions tests/performance/NiO/README
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -142,9 +142,9 @@ affinity, please read the next section.
To activate the ctest route, add the following option in your cmake
command line before building your binary:

-DQMC_DATA=YOUR_DATA_FOLDER
-DQMC_DATA=<full path to your data folder>

All the h5 files must be placed in a subdirectory YOUR_DATA_FOLDER/NiO.
All the h5 files must be placed in a subdirectory <full path to your data folder>/NiO.
Run tests with command "ctest -R performance-NiO" after building
QMCPACK. Add "-VV" to capture the QMCPACK output. Enabling the timers
is not essential, but activates fine grained timers and counters useful for
Expand Down