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7
.gitattributes
vendored
7
.gitattributes
vendored
@ -3,10 +3,3 @@
|
||||
.github export-ignore
|
||||
.lgtm.yml export-ignore
|
||||
SECURITY.md export-ignore
|
||||
CITATION.cff export-ignore
|
||||
* text=auto
|
||||
*.jpg -text
|
||||
*.pdf -text
|
||||
*.gz -text
|
||||
*.png -text
|
||||
*.ps -text
|
||||
|
||||
110
.github/CODEOWNERS
vendored
110
.github/CODEOWNERS
vendored
@ -13,73 +13,51 @@ lib/kim/* @ellio167
|
||||
lib/mesont/* @iafoss
|
||||
|
||||
# whole packages
|
||||
src/ADIOS/* @pnorbert
|
||||
src/AMOEBA/* @sjplimp
|
||||
src/BPM/* @jtclemm
|
||||
src/COMPRESS/* @rbberger
|
||||
src/GPU/* @ndtrung81
|
||||
src/KOKKOS/* @stanmoore1
|
||||
src/KIM/* @ellio167
|
||||
src/LATTE/* @cnegre
|
||||
src/MESSAGE/* @sjplimp
|
||||
src/MLIAP/* @athomps
|
||||
src/SNAP/* @athomps
|
||||
src/SPIN/* @julient31
|
||||
src/BROWNIAN/* @samueljmcameron
|
||||
src/CG-DNA/* @ohenrich
|
||||
src/CG-SPICA/* @yskmiyazaki
|
||||
src/CG-SDK/* @akohlmey
|
||||
src/COLVARS/* @giacomofiorin
|
||||
src/COMPRESS/* @rbberger
|
||||
src/DIELECTRIC/* @ndtrung81
|
||||
src/ELECTRODE/* @ludwig-ahrens
|
||||
src/FEP/* @agiliopadua
|
||||
src/GPU/* @ndtrung81
|
||||
src/GRANULAR/* @jtclemm @dsbolin
|
||||
src/ML-HDNNP/* @singraber
|
||||
src/INTEL/* @wmbrownintel
|
||||
src/KIM/* @ellio167
|
||||
src/KOKKOS/* @stanmoore1
|
||||
src/LATTE/* @cnegre
|
||||
src/MANIFOLD/* @Pakketeretet2
|
||||
src/MDI/* @taylor-a-barnes @sjplimp
|
||||
src/MDI/* @taylor-a-barnes
|
||||
src/MEAM/* @martok
|
||||
src/MESONT/* @iafoss
|
||||
src/ML-HDNNP/* @singraber
|
||||
src/ML-IAP/* @athomps
|
||||
src/ML-PACE/* @yury-lysogorskiy
|
||||
src/ML-POD/* @exapde
|
||||
src/ML-UF3/* @monk-04
|
||||
src/MOFFF/* @hheenen
|
||||
src/MOLFILE/* @akohlmey
|
||||
src/NETCDF/* @pastewka
|
||||
src/OPENMP/* @akohlmey
|
||||
src/PHONON/* @lingtikong
|
||||
src/PLUGIN/* @akohlmey
|
||||
src/ML-PACE/* @yury-lysogorskiy
|
||||
src/PLUMED/* @gtribello
|
||||
src/PHONON/* @lingtikong
|
||||
src/PTM/* @pmla
|
||||
src/OPENMP/* @akohlmey
|
||||
src/QMMM/* @akohlmey
|
||||
src/REACTION/* @jrgissing
|
||||
src/REAXFF/* @hasanmetin @stanmoore1
|
||||
src/RHEO/* @jtclemm
|
||||
src/REACTION/* @jrgissing
|
||||
src/SCAFACOS/* @rhalver
|
||||
src/SNAP/* @athomps
|
||||
src/SPIN/* @julient31
|
||||
src/TALLY/* @akohlmey
|
||||
src/UEF/* @danicholson
|
||||
src/VTK/* @rbberger
|
||||
|
||||
# individual files in packages
|
||||
src/GPU/pair_vashishta_gpu.* @andeplane
|
||||
src/KOKKOS/pair_vashishta_kokkos.* @andeplane @stanmoore1
|
||||
src/KOSSOS/pair_pod_kokkos.* @exapde @stanmoore1
|
||||
src/KOKKOS/pair_vashishta_kokkos.* @andeplane
|
||||
src/MANYBODY/pair_vashishta_table.* @andeplane
|
||||
src/MANYBODY/pair_atm.* @sergeylishchuk
|
||||
src/MANYBODY/pair_nb3b_screened.* @flodesani
|
||||
src/REPLICA/*_grem.* @dstelter92
|
||||
src/EXTRA-COMMAND/geturl.* @akohlmey
|
||||
src/EXTRA-COMMAND/group_ndx.* @akohlmey
|
||||
src/EXTRA-COMMAND/ndx_group.* @akohlmey
|
||||
src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel
|
||||
src/EXTRA-COMPUTE/compute_born_matrix.* @Bibobu @athomps
|
||||
src/EXTRA-FIX/fix_deform_pressure.* @jtclemm
|
||||
src/MISC/*_tracker.* @jtclemm
|
||||
src/MC/fix_gcmc.* @athomps
|
||||
src/MC/fix_sgcmc.* @athomps
|
||||
src/REAXFF/compute_reaxff_atom.* @rbberger
|
||||
src/KOKKOS/compute_reaxff_atom_kokkos.* @rbberger
|
||||
src/REPLICA/fix_pimd_langevin.* @Yi-FanLi
|
||||
src/DPD-BASIC/pair_dpd_coul_slater_long.* @Eddy-Barraud
|
||||
src/GPU/pair_dpd_coul_slater_long.* @Eddy-Barraud
|
||||
|
||||
# core LAMMPS classes
|
||||
src/lammps.* @sjplimp
|
||||
@ -91,7 +69,7 @@ src/bond.* @sjplimp
|
||||
src/comm*.* @sjplimp
|
||||
src/compute.* @sjplimp
|
||||
src/dihedral.* @sjplimp
|
||||
src/domain.* @sjplimp @stanmoore1
|
||||
src/domain.* @sjplimp
|
||||
src/dump*.* @sjplimp
|
||||
src/error.* @sjplimp
|
||||
src/finish.* @sjplimp
|
||||
@ -99,24 +77,22 @@ src/fix.* @sjplimp
|
||||
src/force.* @sjplimp
|
||||
src/group.* @sjplimp
|
||||
src/improper.* @sjplimp
|
||||
src/info.* @akohlmey
|
||||
src/kspace.* @sjplimp
|
||||
src/lmptype.h @sjplimp
|
||||
src/label_map.* @jrgissing @akohlmey
|
||||
src/library.* @sjplimp @akohlmey
|
||||
src/lmptyp.h @sjplimp
|
||||
src/library.* @sjplimp
|
||||
src/main.cpp @sjplimp
|
||||
src/min_*.* @sjplimp
|
||||
src/memory.* @sjplimp
|
||||
src/modify.* @sjplimp @stanmoore1
|
||||
src/modify.* @sjplimp
|
||||
src/molecule.* @sjplimp
|
||||
src/my_page.h @sjplimp
|
||||
src/my_pool_chunk.h @sjplimp
|
||||
src/npair*.* @sjplimp @jtclemm
|
||||
src/ntopo*.* @sjplimp @jtclemm
|
||||
src/nstencil*.* @sjplimp @jtclemm
|
||||
src/neighbor.* @sjplimp @jtclemm
|
||||
src/nbin*.* @sjplimp @jtclemm
|
||||
src/neigh_*.* @sjplimp @jtclemm
|
||||
src/npair*.* @sjplimp
|
||||
src/ntopo*.* @sjplimp
|
||||
src/nstencil*.* @sjplimp
|
||||
src/neighbor.* @sjplimp
|
||||
src/nbin*.* @sjplimp
|
||||
src/neigh_*.* @sjplimp
|
||||
src/output.* @sjplimp
|
||||
src/pair.* @sjplimp
|
||||
src/rcb.* @sjplimp
|
||||
@ -143,47 +119,41 @@ src/dump_movie.* @akohlmey
|
||||
src/exceptions.h @rbberger
|
||||
src/fix_nh.* @athomps
|
||||
src/info.* @akohlmey @rbberger
|
||||
src/min* @sjplimp @stanmoore1
|
||||
src/platform.* @akohlmey
|
||||
src/timer.* @akohlmey
|
||||
src/min* @sjplimp @stanmoore1
|
||||
src/utils.* @akohlmey @rbberger
|
||||
src/verlet.* @sjplimp @stanmoore1
|
||||
src/math_eigen_impl.h @jewettaij
|
||||
src/fix_press_langevin.* @Bibobu
|
||||
|
||||
# tools
|
||||
tools/coding_standard/* @akohlmey @rbberger
|
||||
tools/emacs/* @HaoZeke
|
||||
tools/lammps-shell/* @akohlmey
|
||||
tools/msi2lmp/* @akohlmey
|
||||
tools/offline/* @rbberger
|
||||
tools/emacs/* @HaoZeke
|
||||
tools/singularity/* @akohlmey @rbberger
|
||||
tools/swig/* @akohlmey
|
||||
tools/coding_standard/* @rbberger
|
||||
tools/valgrind/* @akohlmey
|
||||
tools/vim/* @hammondkd
|
||||
tools/swig/* @akohlmey
|
||||
tools/offline/* @rbberger
|
||||
|
||||
# tests
|
||||
unittest/* @akohlmey
|
||||
unittest/* @akohlmey @rbberger
|
||||
|
||||
# cmake
|
||||
cmake/* @akohlmey
|
||||
cmake/Modules/LAMMPSInterfacePlugin.cmake @akohlmey
|
||||
cmake/Modules/MPI4WIN.cmake @akohlmey
|
||||
cmake/Modules/OpenCLLoader.cmake @akohlmey
|
||||
cmake/Modules/Packages/COLVARS.cmake @giacomofiorin
|
||||
cmake/Modules/Packages/KIM.cmake @ellio167
|
||||
cmake/* @junghans @rbberger
|
||||
cmake/Modules/Packages/COLVARS.cmake @junghans @rbberger @giacomofiorin
|
||||
cmake/Modules/Packages/KIM.cmake @junghans @rbberger @ellio167
|
||||
cmake/presets/*.cmake @akohlmey
|
||||
|
||||
# python
|
||||
python/* @rbberger
|
||||
|
||||
# fortran
|
||||
fortran/* @akohlmey @hammondkd
|
||||
fortran/* @akohlmey
|
||||
|
||||
# docs
|
||||
doc/* @akohlmey
|
||||
doc/utils/*/* @rbberger
|
||||
doc/Makefile @rbberger
|
||||
doc/README @rbberger
|
||||
examples/plugin/* @akohlmey
|
||||
examples/PACKAGES/pace/plugin/* @akohlmey
|
||||
|
||||
# for releases
|
||||
src/version.h @sjplimp
|
||||
|
||||
24
.github/CONTRIBUTING.md
vendored
24
.github/CONTRIBUTING.md
vendored
@ -1,13 +1,13 @@
|
||||
# Contributing to LAMMPS via GitHub
|
||||
|
||||
Thank you for considering to contribute to the LAMMPS software project.
|
||||
Thank your for considering to contribute to the LAMMPS software project.
|
||||
|
||||
The following is a set of guidelines as well as explanations of policies and work flows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project.
|
||||
|
||||
Thus please also have a look at:
|
||||
* [The guide for submitting new features in the LAMMPS manual](https://docs.lammps.org/Modify_contribute.html)
|
||||
* [The guide on programming style and requirement in the LAMMPS manual](https://docs.lammps.org/Modify_requirements.html)
|
||||
* [The GitHub tutorial in the LAMMPS manual](http://docs.lammps.org/Howto_github.html)
|
||||
* [The guide for submitting new features in the LAMMPS manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
|
||||
* [The guide on programming style and requirement in the LAMMPS manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
|
||||
* [The GitHub tutorial in the LAMMPS manual](http://lammps.sandia.gov/doc/Howto_github.html)
|
||||
|
||||
## Table of Contents
|
||||
|
||||
@ -27,17 +27,17 @@ __
|
||||
|
||||
## I don't want to read this whole thing I just have a question!
|
||||
|
||||
> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to the [LAMMPS Material Science Discourse forum](https://matsci.org/lammps). Before posting to the forum, please read the general [guidelines](https://www.lammps.org/guidelines.html) and the forum specific [suggestions](https://matsci.org/t/please-read-this-first-guidelines-and-suggestions-for-posting-lammps-questions/49913). Following those guidelines and suggestions will help greatly to get a helpful response. *Always* mention which LAMMPS version you are using. The MatSci website may be also used for discussions that would be off-topic for the LAMMPS categories. Those will just have to be posted to a different category.
|
||||
> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to either the ['lammps-users' mailing list](https://lammps.sandia.gov/mail.html) or the [LAMMPS Material Science Discourse forum](https://matsci.org/lammps). You do not need to be subscribed to post to the list (but a mailing list subscription avoids having your post delayed until it is approved by a mailing list moderator). Most posts to the mailing list receive a response within less than 24 hours. Before posting to the mailing list, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html). Following those guidelines will help greatly to get a helpful response. Always mention which LAMMPS version you are using. The LAMMPS forum was recently created as part of a larger effort to build a materials science community and have discussions not just about using LAMMPS. Thus the forum may be also used for discussions that would be off-topic for the mailing list. Those will just have to be posted to a more general category.
|
||||
|
||||
## How Can I Contribute?
|
||||
|
||||
There are several ways how you can actively contribute to the LAMMPS project: you can discuss compiling and using LAMMPS, and solving LAMMPS related problems with other LAMMPS users on the lammps-users mailing list or the forum, you can report bugs or suggest enhancements by creating issues on GitHub (or posting them to the lammps-users mailing list or posting in the LAMMPS Materials Science Discourse forum), and you can contribute by submitting pull requests on GitHub or e-mail your code
|
||||
to one of the [LAMMPS core developers](https://www.lammps.org/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers.
|
||||
to one of the [LAMMPS core developers](https://lammps.sandia.gov/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers.
|
||||
|
||||
### Discussing How To Use LAMMPS
|
||||
|
||||
The LAMMPS mailing list is hosted at SourceForge. The mailing list began in 2005, and now includes tens of thousands of messages in thousands of threads. LAMMPS developers try to respond to posted questions in a timely manner, but there are no guarantees. Please consider that people live in different timezone and may not have time to answer e-mails outside of their work hours.
|
||||
You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](https://www.lammps.org/guidelines.html) to maximize your chances to receive a helpful response.
|
||||
You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html) to maximize your chances to receive a helpful response.
|
||||
|
||||
Anyone can browse/search previous questions/answers in the archives. You do not have to subscribe to the list to post questions, receive answers (to your questions), or browse/search the archives. You **do** need to subscribe to the list if you want emails for **all** the posts (as individual messages or in digest form), or to answer questions yourself. Feel free to sign up and help us out! Answering questions from fellow LAMMPS users is a great way to pay back the community for providing you a useful tool for free, and to pass on the advice you have received yourself to others. It improves your karma and helps you understand your own research better.
|
||||
|
||||
@ -47,7 +47,7 @@ The LAMMPS Materials Science Discourse forum was created recently to facilitate
|
||||
|
||||
### Reporting Bugs
|
||||
|
||||
While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](https://www.lammps.org/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version.
|
||||
While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](https://lammps.sandia.gov/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version.
|
||||
|
||||
When you click on the green "New Issue" button, you will be provided with a text field, where you can enter your message. That text field with contain a template with several headlines and some descriptions. Keep the headlines that are relevant to your reported potential bug and replace the descriptions with the information as suggested by the descriptions.
|
||||
You can also attach small text files (please add the file name extension `.txt` or it will be rejected), images, or small compressed text files (using gzip, do not use RAR or 7-ZIP or similar tools that are uncommon outside of Windows machines). In many cases, bugs are best illustrated by providing a small input deck (do **not** attach your entire production input, but remove everything that is not required to reproduce the issue, and scale down your system size, that the resulting calculation runs fast and can be run on small desktop quickly).
|
||||
@ -65,9 +65,9 @@ To be able to submit an issue on GitHub, you have to register for an account (fo
|
||||
|
||||
We encourage users to submit new features or modifications for LAMMPS. Instructions, guidelines, requirements,
|
||||
and recommendations are in the following sections of the LAMMPS manual:
|
||||
* [The guide for submitting new features in the LAMMPS manual](https://docs.lammps.org/Modify_contribute.html)
|
||||
* [The guide on programming style and requirement in the LAMMPS manual](https://docs.lammps.org/Modify_requirements.html)
|
||||
* [The GitHub tutorial in the LAMMPS manual](http://docs.lammps.org/Howto_github.html)
|
||||
* [The guide for submitting new features in the LAMMPS manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
|
||||
* [The guide on programming style and requirement in the LAMMPS manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
|
||||
* [The GitHub tutorial in the LAMMPS manual](http://lammps.sandia.gov/doc/Howto_github.html)
|
||||
|
||||
|
||||
## GitHub Workflows
|
||||
@ -85,7 +85,7 @@ For bug reports, the next step is that one of the core LAMMPS developers will se
|
||||
### Pull Requests
|
||||
|
||||
Pull requests are the **only** way that changes get made to the LAMMPS distribution. So also the LAMMPS core developers will submit pull requests for their own changes and discuss them on GitHub. Thus if you submit a pull request it will be treated in a similar fashion. When you submit a pull request you may opt to submit a "Draft" pull request. That means your changes are visible and will be subject to testing, but reviewers will not be (auto-)assigned and comments will take into account that this is not complete. On the other hand, this is a perfect way to ask the LAMMPS developers for comments on non-obvious changes and get feedback and possible suggestions for improvements or recommendations about what to avoid.
|
||||
Immediately after the submission, the LAMMPS continuing integration server at https://ci.lammps.org will download your submitted branch and perform a number of tests: it will tests whether it compiles cleanly under various conditions, it will also do a check on whether your included documentation translates cleanly and run some unit tests and other checks. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each time the pull request is updated with a push to the remote branch on GitHub. If you are unsure about what you need to change, ask a question in the discussion area of the pull request.
|
||||
Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a number of tests: it will tests whether it compiles cleanly under various conditions, it will also do a check on whether your included documentation translates cleanly and run some unit tests and other checks. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each time the pull request is updated with a push to the remote branch on GitHub. If you are unsure about what you need to change, ask a question in the discussion area of the pull request.
|
||||
Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you submitted a draft pull request, this will not happen unless you mark it "ready for review". If you are not yet invited as a LAMMPS collaborator, and your contribution seems significant, you may also receive an invitation for collaboration on the LAMMPS repository. As part of the assessment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit).
|
||||
You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes.
|
||||
The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer.
|
||||
|
||||
7
.github/ISSUE_TEMPLATE/help_request.md
vendored
7
.github/ISSUE_TEMPLATE/help_request.md
vendored
@ -1,6 +1,6 @@
|
||||
---
|
||||
name: Request for Help
|
||||
about: "Don't post help requests here, post in the LAMMPS forum"
|
||||
about: "Don't post help requests here, email the lammps-users mailing list"
|
||||
title: ""
|
||||
labels: invalid
|
||||
assignees: ''
|
||||
@ -8,9 +8,8 @@ assignees: ''
|
||||
---
|
||||
|
||||
Please **do not** post requests for help (e.g. with installing or using LAMMPS) here.
|
||||
Instead, you can post to the LAMMPS category in the Materials Science Community
|
||||
Discourse forum at: https://matsci.org/lammps/
|
||||
Instead send an e-mail to the lammps-users mailing list.
|
||||
|
||||
This issue tracker is for tracking LAMMPS development related issues only.
|
||||
|
||||
Thank you in advance for your cooperation.
|
||||
Thanks for your cooperation.
|
||||
|
||||
6
.github/codecov.yml
vendored
6
.github/codecov.yml
vendored
@ -7,7 +7,7 @@ coverage:
|
||||
threshold: 10%
|
||||
only_pulls: false
|
||||
branches:
|
||||
- "develop"
|
||||
- "master"
|
||||
flags:
|
||||
- "unit"
|
||||
paths:
|
||||
@ -16,14 +16,14 @@ coverage:
|
||||
project:
|
||||
default:
|
||||
branches:
|
||||
- "develop"
|
||||
- "master"
|
||||
paths:
|
||||
- "src"
|
||||
informational: true
|
||||
patch:
|
||||
default:
|
||||
branches:
|
||||
- "develop"
|
||||
- "master"
|
||||
paths:
|
||||
- "src"
|
||||
informational: true
|
||||
|
||||
6
.github/dependabot.yml
vendored
6
.github/dependabot.yml
vendored
@ -1,6 +0,0 @@
|
||||
version: 2
|
||||
updates:
|
||||
- package-ecosystem: "github-actions"
|
||||
directory: "/"
|
||||
schedule:
|
||||
interval: "weekly"
|
||||
108
.github/release_steps.md
vendored
108
.github/release_steps.md
vendored
@ -1,108 +0,0 @@
|
||||
# LAMMPS Release Steps
|
||||
|
||||
The following notes chronicle the current steps for preparing and publishing LAMMPS releases. For
|
||||
definitions of LAMMPS versions and releases mean, please refer to [the corresponding section in the
|
||||
LAMMPS manual](https://docs.lammps.org/Manual_version.html).
|
||||
|
||||
## LAMMPS Feature Release
|
||||
|
||||
A LAMMPS feature release is currently prepared after about 500 to 750 commits to the 'develop'
|
||||
branch or after a period of four weeks up to two months. This is not a fixed rule, though, since
|
||||
external circumstances can cause delays in preparing a release, or pull requests that are desired to
|
||||
be merged for the release are not yet completed.
|
||||
|
||||
### Preparing a 'next\_release' branch
|
||||
|
||||
Create a 'next\_release' branch off 'develop' and make the following changes:
|
||||
|
||||
- set the LAMMPS\_VERSION define to the planned release date in src/version.h in the format
|
||||
"D Mmm YYYY" or "DD Mmm YYYY"
|
||||
- remove the LAMMPS\_UPDATE define in src/version.h
|
||||
- update the release date in doc/lammps.1
|
||||
- update all TBD arguments for ..versionadded::, ..versionchanged:: ..deprecated:: to the
|
||||
planned release date in the format "DMmmYYYY" or "DDMmmYYYY"
|
||||
- check release notes for merged new features and check if ..versionadded:: or ..versionchanged::
|
||||
are missing and need to be added
|
||||
Submit this pull request, rebase if needed. This is the last pull request merged for the release
|
||||
and should not contain any other changes. (Exceptions: this document, last minute trivial(!) changes).
|
||||
|
||||
This PR shall not be merged before **all** pending tests have completed and cleared. If needed, a
|
||||
bugfix pull request should be created and merged to clear all tests.
|
||||
|
||||
### Create release on GitHub
|
||||
|
||||
When all pending pull requests for the release are merged and have cleared testing, the
|
||||
'next\_release' branch is merged into 'develop'.
|
||||
|
||||
Check out 'develop' locally, pull the latest changes, merge them into 'release', apply a suitable
|
||||
release tag (for historical reasons the tag starts with "patch_" followed by the date, and finally
|
||||
push everything back to GitHub. Example:
|
||||
|
||||
```
|
||||
git checkout develop
|
||||
git pull
|
||||
git checkout release
|
||||
git pull
|
||||
git merge --ff-only develop
|
||||
git tag -s -m "LAMMPS feature release 19 November 2024" patch_19Nov2024
|
||||
git push git@github.com:lammps/lammps.git --tags develop release
|
||||
```
|
||||
|
||||
Go to https://github.com/lammps/lammps/releases and create a new (draft) release page or check the
|
||||
existing draft for any necessary changes from pull requests that were merged but are not listed.
|
||||
Then select the applied tag for the release in the "Choose a tag" dropdown list. Go to the bottom of
|
||||
the list and select the "Set as pre-release" checkbox. The "Set as the latest release" button is
|
||||
reserved for stable releases and updates to them.
|
||||
|
||||
If everything is in order, you can click on the "Publish release" button. Otherwise, click on "Save
|
||||
draft" and finish pending tasks until you can return to edit the release page and publish it.
|
||||
|
||||
### Update download website, prepare pre-compiled packages, update packages to GitHub
|
||||
|
||||
Publishing the release on GitHub will trigger the Temple Jenkins cluster to update
|
||||
the https://docs.lammps.org/ website with the documentation for the new feature release
|
||||
and it will create a tarball for download (which contains the translated manual).
|
||||
|
||||
Build a fully static LAMMPS installation using a musl-libc cross-compiler, install into a
|
||||
lammps-static folder, and create a tarball called lammps-linux-x86_64-19Nov2024.tar.gz (or using a
|
||||
corresponding date with a future release) from the lammps-static folder and upload it to GitHub
|
||||
with:
|
||||
|
||||
```
|
||||
gh release upload patch_19Nov2024 ~/Downloads/lammps-linux-x86_64-19Nov2024.tar.gz
|
||||
```
|
||||
|
||||
|
||||
## LAMMPS Stable Release
|
||||
|
||||
A LAMMPS stable release is prepared about once per year in the months July, August, or September.
|
||||
One (or two, if needed) feature releases before the stable release shall contain only bug fixes
|
||||
or minor feature updates in optional packages. Also substantial changes to the core of the code
|
||||
shall be applied rather toward the beginning of a development cycle between two stable releases
|
||||
than toward the end. The intention is to stablilize significant change to the core and have
|
||||
outside users and developers try them out during the development cycle; the sooner the changes
|
||||
are included, the better chances for spotting peripheral bugs and issues.
|
||||
|
||||
### Prerequesites
|
||||
|
||||
Before making a stable release all remaining backported bugfixes shall be released as a (final)
|
||||
stable update release (see below).
|
||||
|
||||
A LAMMPS stable release process starts like a feature release (see above), only that this feature
|
||||
release is called a "Stable Release Candidate" and no assets are uploaded to GitHub.
|
||||
|
||||
### Synchronize 'maintenance' branch with 'release'
|
||||
|
||||
The state of the 'release' branch is then transferred to the 'maintenance' branch (which will
|
||||
have diverged significantly from 'release' due to the selectively backported bug fixes).
|
||||
|
||||
### Fast-forward merge of 'maintenance' into 'stable' and apply tag
|
||||
|
||||
At this point it should be possible to do a fast-forward merge of 'maintenance' to 'stable'
|
||||
and then apply the stable\_DMmmYYYY tag.
|
||||
|
||||
### Push branches and tags
|
||||
|
||||
|
||||
|
||||
## LAMMPS Stable Update Release
|
||||
92
.github/workflows/check-cpp23.yml
vendored
92
.github/workflows/check-cpp23.yml
vendored
@ -1,92 +0,0 @@
|
||||
# GitHub action to build LAMMPS on Linux with gcc and C++23
|
||||
name: "Check for C++23 Compatibility"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Build with C++23 support enabled
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get update
|
||||
sudo apt-get install -y ccache \
|
||||
libeigen3-dev \
|
||||
libcurl4-openssl-dev \
|
||||
mold \
|
||||
mpi-default-bin \
|
||||
mpi-default-dev \
|
||||
ninja-build \
|
||||
python3-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-cpp23-ccache-${{ github.sha }}
|
||||
restore-keys: linux-cpp23-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/most.cmake \
|
||||
-C cmake/presets/kokkos-openmp.cmake \
|
||||
-D CMAKE_CXX_STANDARD=23 \
|
||||
-D CMAKE_CXX_COMPILER=g++ \
|
||||
-D CMAKE_C_COMPILER=gcc \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_BUILD_TYPE=Debug \
|
||||
-D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D BUILD_MPI=on \
|
||||
-D BUILD_SHARED_LIBS=on \
|
||||
-D BUILD_TOOLS=off \
|
||||
-D ENABLE_TESTING=off \
|
||||
-D MLIAP_ENABLE_ACE=on \
|
||||
-D MLIAP_ENABLE_PYTHON=off \
|
||||
-D PKG_AWPMD=on \
|
||||
-D PKG_GPU=on \
|
||||
-D GPU_API=opencl \
|
||||
-D PKG_KOKKOS=on \
|
||||
-D PKG_LATBOLTZ=on \
|
||||
-D PKG_MDI=on \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=off \
|
||||
-D PKG_MOLFILE=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
89
.github/workflows/check-vla.yml
vendored
89
.github/workflows/check-vla.yml
vendored
@ -1,89 +0,0 @@
|
||||
# GitHub action to build LAMMPS on Linux with gcc and -Werror=vla
|
||||
name: "Check for Variable Length Arrays"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Build with -Werror=vla
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get update
|
||||
sudo apt-get install -y ccache \
|
||||
libeigen3-dev \
|
||||
libcurl4-openssl-dev \
|
||||
mold \
|
||||
mpi-default-bin \
|
||||
mpi-default-dev \
|
||||
ninja-build \
|
||||
python3-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-vla-ccache-${{ github.sha }}
|
||||
restore-keys: linux-vla-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/most.cmake \
|
||||
-D CMAKE_CXX_COMPILER=g++ \
|
||||
-D CMAKE_C_COMPILER=gcc \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_BUILD_TYPE=Debug \
|
||||
-D CMAKE_CXX_FLAGS_DEBUG="-Og -g -Werror=vla" \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D BUILD_MPI=on \
|
||||
-D BUILD_SHARED_LIBS=off \
|
||||
-D BUILD_TOOLS=off \
|
||||
-D ENABLE_TESTING=off \
|
||||
-D MLIAP_ENABLE_ACE=on \
|
||||
-D MLIAP_ENABLE_PYTHON=off \
|
||||
-D PKG_AWPMD=on \
|
||||
-D PKG_GPU=on \
|
||||
-D GPU_API=opencl \
|
||||
-D PKG_LATBOLTZ=on \
|
||||
-D PKG_MDI=on \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=off \
|
||||
-D PKG_MOLFILE=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
21
.github/workflows/codeql-analysis.yml
vendored
21
.github/workflows/codeql-analysis.yml
vendored
@ -3,9 +3,7 @@ name: "CodeQL Code Analysis"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches: [develop]
|
||||
|
||||
workflow_dispatch:
|
||||
branches: [master]
|
||||
|
||||
jobs:
|
||||
analyze:
|
||||
@ -13,11 +11,6 @@ jobs:
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
|
||||
permissions:
|
||||
security-events: write
|
||||
actions: read
|
||||
contents: read
|
||||
|
||||
strategy:
|
||||
fail-fast: false
|
||||
matrix:
|
||||
@ -25,17 +18,17 @@ jobs:
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
uses: actions/checkout@v2
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Setup Python
|
||||
uses: actions/setup-python@v5
|
||||
uses: actions/setup-python@v2
|
||||
with:
|
||||
python-version: '3.x'
|
||||
|
||||
- name: Initialize CodeQL
|
||||
uses: github/codeql-action/init@v3
|
||||
uses: github/codeql-action/init@v1
|
||||
with:
|
||||
languages: ${{ matrix.language }}
|
||||
config-file: ./.github/codeql/${{ matrix.language }}.yml
|
||||
@ -49,10 +42,8 @@ jobs:
|
||||
shell: bash
|
||||
working-directory: build
|
||||
run: |
|
||||
cmake -C ../cmake/presets/most.cmake \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
../cmake
|
||||
cmake -C ../cmake/presets/most.cmake ../cmake
|
||||
cmake --build . --parallel 2
|
||||
|
||||
- name: Perform CodeQL Analysis
|
||||
uses: github/codeql-action/analyze@v3
|
||||
uses: github/codeql-action/analyze@v1
|
||||
|
||||
69
.github/workflows/compile-msvc.yml
vendored
69
.github/workflows/compile-msvc.yml
vendored
@ -1,69 +0,0 @@
|
||||
# GitHub action to test LAMMPS on Windows with Visual C++
|
||||
name: "Windows Unit Tests"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
concurrency:
|
||||
group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
|
||||
cancel-in-progress: ${{github.event_name == 'pull_request'}}
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Windows Compilation Test
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: windows-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Enable MSVC++
|
||||
uses: lammps/setup-msvc-dev@v3
|
||||
with:
|
||||
arch: x64
|
||||
|
||||
- name: Install Ccache
|
||||
run: |
|
||||
choco install ccache ninja -y
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: win-unit-ccache-${{ github.sha }}
|
||||
restore-keys: win-unit-ccache-
|
||||
|
||||
- name: Select Python version
|
||||
uses: actions/setup-python@v5
|
||||
with:
|
||||
python-version: '3.11'
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -C cmake\presets\windows.cmake -D CMAKE_CXX_COMPILER=cl -D CMAKE_CXX_COMPILER_LAUNCHER=ccache -D CMAKE_C_COMPILER=cl -D CMAKE_C_COMPILER_LAUNCHER=ccache -D CMAKE_Fortran_COMPILER="" -D DOWNLOAD_POTENTIALS=off -D PKG_PYTHON=on -D WITH_PNG=off -D WITH_JPEG=off -S cmake -B build -D BUILD_SHARED_LIBS=on -D ENABLE_TESTING=on -D CMAKE_BUILD_TYPE=Release -G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run LAMMPS executable
|
||||
run: |
|
||||
build\lmp.exe -h
|
||||
build\lmp.exe -in bench\in.lj
|
||||
|
||||
- name: Run Unit Tests
|
||||
working-directory: build
|
||||
run: ctest -V -E FixTimestep:python_move_nve
|
||||
99
.github/workflows/coverity.yml
vendored
99
.github/workflows/coverity.yml
vendored
@ -1,99 +0,0 @@
|
||||
name: "Run Coverity Scan"
|
||||
|
||||
on:
|
||||
schedule:
|
||||
- cron: "0 0 * * FRI"
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
analyze:
|
||||
name: Analyze
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
container:
|
||||
image: lammps/buildenv:ubuntu20.04
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Create Build and Download Folder
|
||||
run: mkdir build download
|
||||
|
||||
- name: Cache Coverity
|
||||
id: cache-coverity
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ./download/
|
||||
key: ${{ runner.os }}-download-${{ hashFiles('**/coverity_tool.*') }}
|
||||
|
||||
- name: Download Coverity if necessary
|
||||
if: steps.cache-coverity.outputs.cache-hit != 'true'
|
||||
working-directory: download
|
||||
run: |
|
||||
wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS" -O coverity_tool.tgz
|
||||
wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS&md5=1" -O coverity_tool.md5
|
||||
echo " coverity_tool.tgz" >> coverity_tool.md5
|
||||
md5sum -c coverity_tool.md5
|
||||
|
||||
- name: Setup Coverity
|
||||
run: |
|
||||
tar xzf download/coverity_tool.tgz
|
||||
ln -s cov-analysis-linux64-* coverity
|
||||
|
||||
- name: Configure LAMMPS via CMake
|
||||
shell: bash
|
||||
working-directory: build
|
||||
run: |
|
||||
cmake \
|
||||
-C ../cmake/presets/clang.cmake \
|
||||
-C ../cmake/presets/most.cmake \
|
||||
-C ../cmake/presets/kokkos-openmp.cmake \
|
||||
-D CMAKE_BUILD_TYPE="RelWithDebug" \
|
||||
-D CMAKE_TUNE_FLAGS="-Wall -Wextra -Wno-unused-result" \
|
||||
-D BUILD_MPI=on \
|
||||
-D BUILD_OMP=on \
|
||||
-D BUILD_SHARED_LIBS=on \
|
||||
-D LAMMPS_SIZES=SMALLBIG \
|
||||
-D LAMMPS_EXCEPTIONS=off \
|
||||
-D PKG_ATC=on \
|
||||
-D PKG_AWPMD=on \
|
||||
-D PKG_H5MD=on \
|
||||
-D PKG_INTEL=on \
|
||||
-D PKG_LATBOLTZ=on \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_MDI=on \
|
||||
-D PKG_MGPT=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=on \
|
||||
-D PKG_MOLFILE=on \
|
||||
-D PKG_NETCDF=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
../cmake
|
||||
|
||||
- name: Run Coverity Scan
|
||||
shell: bash
|
||||
working-directory: build
|
||||
run: |
|
||||
export PATH=$GITHUB_WORKSPACE/coverity/bin:$PATH
|
||||
cov-build --dir cov-int cmake --build . --parallel 2
|
||||
|
||||
- name: Create tarball with scan results
|
||||
shell: bash
|
||||
working-directory: build
|
||||
run: tar czf lammps.tgz cov-int
|
||||
|
||||
- name: Upload scan result to Coverity
|
||||
shell: bash
|
||||
run: |
|
||||
curl --form token=${{ secrets.COVERITY_TOKEN }} \
|
||||
--form email=${{ secrets.COVERITY_EMAIL }} \
|
||||
--form file=@build/lammps.tgz \
|
||||
--form version=${{ github.sha }} \
|
||||
--form description="LAMMPS automated build" \
|
||||
https://scan.coverity.com/builds?project=LAMMPS
|
||||
109
.github/workflows/full-regression.yml
vendored
109
.github/workflows/full-regression.yml
vendored
@ -1,109 +0,0 @@
|
||||
# GitHub action to build LAMMPS on Linux and run regression tests
|
||||
name: "Full Regression Test"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Build LAMMPS
|
||||
# restrict to official LAMMPS repository
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
strategy:
|
||||
max-parallel: 8
|
||||
matrix:
|
||||
idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ]
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
show-progress: false
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get update
|
||||
sudo apt-get install -y ccache ninja-build libeigen3-dev \
|
||||
libcurl4-openssl-dev python3-dev \
|
||||
mpi-default-bin mpi-default-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-full-ccache-${{ github.sha }}
|
||||
restore-keys: linux-full-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install --upgrade pip
|
||||
python3 -m pip install numpy pyyaml junit_xml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/gcc.cmake \
|
||||
-C cmake/presets/most.cmake \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D BUILD_SHARED_LIBS=off \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run Full Regression Tests
|
||||
shell: bash
|
||||
run: |
|
||||
source linuxenv/bin/activate
|
||||
python3 tools/regression-tests/run_tests.py \
|
||||
--lmp-bin=build/lmp \
|
||||
--config-file=tools/regression-tests/config_serial.yaml \
|
||||
--examples-top-level=examples --analyze --num-workers=8
|
||||
|
||||
python3 tools/regression-tests/run_tests.py \
|
||||
--lmp-bin=build/lmp \
|
||||
--config-file=tools/regression-tests/config_serial.yaml \
|
||||
--list-input=input-list-${{ matrix.idx }}.txt \
|
||||
--output-file=output-${{ matrix.idx }}.xml \
|
||||
--progress-file=progress-${{ matrix.idx }}.yaml \
|
||||
--log-file=run-${{ matrix.idx }}.log
|
||||
|
||||
tar -cvf full-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
|
||||
|
||||
- name: Upload artifacts
|
||||
uses: actions/upload-artifact@v4
|
||||
with:
|
||||
name: full-regression-test-artifact-${{ matrix.idx }}
|
||||
path: full-regression-test-${{ matrix.idx }}.tar
|
||||
|
||||
merge:
|
||||
runs-on: ubuntu-latest
|
||||
needs: build
|
||||
steps:
|
||||
- name: Merge Artifacts
|
||||
uses: actions/upload-artifact/merge@v4
|
||||
with:
|
||||
name: merged-full-regresssion-artifact
|
||||
pattern: full-regression-test-artifact-*
|
||||
|
||||
126
.github/workflows/kokkos-regression.yaml
vendored
126
.github/workflows/kokkos-regression.yaml
vendored
@ -1,126 +0,0 @@
|
||||
# GitHub action to build LAMMPS on Linux and run selected regression tests
|
||||
name: "Kokkos OpenMP Regression Test"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Build LAMMPS with Kokkos OpenMP
|
||||
# restrict to official LAMMPS repository
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
strategy:
|
||||
max-parallel: 6
|
||||
matrix:
|
||||
idx: [ 'pair-0', 'pair-1', 'fix-0', 'fix-1', 'compute', 'misc' ]
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
show-progress: false
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get update
|
||||
sudo apt-get install -y ccache ninja-build libeigen3-dev \
|
||||
libcurl4-openssl-dev python3-dev \
|
||||
mpi-default-bin mpi-default-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-kokkos-ccache-${{ github.sha }}
|
||||
restore-keys: linux-kokkos-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install --upgrade pip
|
||||
python3 -m pip install numpy pyyaml junit_xml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/gcc.cmake \
|
||||
-C cmake/presets/basic.cmake \
|
||||
-C cmake/presets/kokkos-openmp.cmake \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D BUILD_SHARED_LIBS=off \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D PKG_AMOEBA=on \
|
||||
-D PKG_ASPHERE=on \
|
||||
-D PKG_BROWNIAN=on \
|
||||
-D PKG_CLASS2=on \
|
||||
-D PKG_COLLOID=on \
|
||||
-D PKG_CORESHELL=on \
|
||||
-D PKG_DIPOLE=on \
|
||||
-D PKG_DPD-BASIC=on \
|
||||
-D PKG_EXTRA-COMPUTE=on \
|
||||
-D PKG_EXTRA-FIX=on \
|
||||
-D PKG_EXTRA-MOLECULE=on \
|
||||
-D PKG_EXTRA-PAIR=on \
|
||||
-D PKG_GRANULAR=on \
|
||||
-D PKG_LEPTON=on \
|
||||
-D PKG_MC=on \
|
||||
-D PKG_MEAM=on \
|
||||
-D PKG_POEMS=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QEQ=on \
|
||||
-D PKG_REAXFF=on \
|
||||
-D PKG_REPLICA=on \
|
||||
-D PKG_SRD=on \
|
||||
-D PKG_SPH=on \
|
||||
-D PKG_VORONOI=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run Regression Tests for Selected Examples
|
||||
shell: bash
|
||||
run: |
|
||||
source linuxenv/bin/activate
|
||||
python3 tools/regression-tests/get_kokkos_input.py \
|
||||
--examples-top-level=examples --batch-size=50 \
|
||||
--filter-out="balance;fire;gcmc;granregion;hyper;mc;mdi;mliap;neb;pace;prd;pour;python;rigid;snap;streitz;shear;ttm"
|
||||
|
||||
export OMP_PROC_BIND=false
|
||||
python3 tools/regression-tests/run_tests.py \
|
||||
--lmp-bin=build/lmp \
|
||||
--config-file=tools/regression-tests/config_kokkos_openmp.yaml \
|
||||
--list-input=input-list-${{ matrix.idx }}-kk.txt \
|
||||
--output-file=output-${{ matrix.idx }}.xml \
|
||||
--progress-file=progress-${{ matrix.idx }}.yaml \
|
||||
--log-file=run-${{ matrix.idx }}.log \
|
||||
--quick-max=100
|
||||
|
||||
tar -cvf kokkos-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
|
||||
|
||||
- name: Upload artifacts
|
||||
uses: actions/upload-artifact@v4
|
||||
with:
|
||||
name: kokkos-regression-test-artifact-${{ matrix.idx }}
|
||||
path: kokkos-regression-test-${{ matrix.idx }}.tar
|
||||
|
||||
merge:
|
||||
runs-on: ubuntu-latest
|
||||
needs: build
|
||||
steps:
|
||||
- name: Merge Artifacts
|
||||
uses: actions/upload-artifact/merge@v4
|
||||
with:
|
||||
name: merged-kokkos-regresssion-artifact
|
||||
pattern: kokkos-regression-test-artifact-*
|
||||
118
.github/workflows/quick-regression.yml
vendored
118
.github/workflows/quick-regression.yml
vendored
@ -1,118 +0,0 @@
|
||||
# GitHub action to build LAMMPS on Linux and run selected regression tests
|
||||
name: "Quick Regression Test"
|
||||
|
||||
on:
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
concurrency:
|
||||
group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
|
||||
cancel-in-progress: ${{github.event_name == 'pull_request'}}
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Build LAMMPS
|
||||
# restrict to official LAMMPS repository
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
strategy:
|
||||
max-parallel: 4
|
||||
matrix:
|
||||
idx: [ 0, 1, 2, 3 ]
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 0
|
||||
show-progress: false
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get update
|
||||
sudo apt-get install -y ccache ninja-build libeigen3-dev \
|
||||
libcurl4-openssl-dev python3-dev \
|
||||
mpi-default-bin mpi-default-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-quick-ccache-${{ github.sha }}
|
||||
restore-keys: linux-quick-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install --upgrade pip
|
||||
python3 -m pip install numpy pyyaml junit_xml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/gcc.cmake \
|
||||
-C cmake/presets/most.cmake \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D BUILD_SHARED_LIBS=off \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run Regression Tests for Modified Styles
|
||||
shell: bash
|
||||
run: |
|
||||
source linuxenv/bin/activate
|
||||
python3 tools/regression-tests/run_tests.py \
|
||||
--lmp-bin=build/lmp \
|
||||
--config-file=tools/regression-tests/config_quick.yaml \
|
||||
--examples-top-level=examples \
|
||||
--quick-reference=tools/regression-tests/reference.yaml \
|
||||
--quick --quick-branch=origin/develop --quick-max=100 --num-workers=4
|
||||
|
||||
if [ -f input-list-${{ matrix.idx }}.txt ]
|
||||
then \
|
||||
python3 tools/regression-tests/run_tests.py \
|
||||
--lmp-bin=build/lmp \
|
||||
--config-file=tools/regression-tests/config_quick.yaml \
|
||||
--list-input=input-list-${{ matrix.idx }}.txt \
|
||||
--output-file=output-${{ matrix.idx }}.xml \
|
||||
--progress-file=progress-${{ matrix.idx }}.yaml \
|
||||
--log-file=run-${{ matrix.idx }}.log
|
||||
fi
|
||||
|
||||
tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
|
||||
|
||||
- name: Upload artifacts
|
||||
uses: actions/upload-artifact@v4
|
||||
with:
|
||||
name: quick-regression-test-artifact-${{ matrix.idx }}
|
||||
path: quick-regression-test-${{ matrix.idx }}.tar
|
||||
|
||||
merge:
|
||||
runs-on: ubuntu-latest
|
||||
needs: build
|
||||
steps:
|
||||
- name: Merge Artifacts
|
||||
uses: actions/upload-artifact/merge@v4
|
||||
with:
|
||||
name: merged-quick-regresssion-artifact
|
||||
pattern: quick-regression-test-artifact-*
|
||||
|
||||
37
.github/workflows/style-check.yml
vendored
37
.github/workflows/style-check.yml
vendored
@ -1,37 +0,0 @@
|
||||
# GitHub action to run checks from tools/coding_standard
|
||||
name: "Check for Programming Style Conformance"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
concurrency:
|
||||
group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
|
||||
cancel-in-progress: ${{github.event_name == 'pull_request'}}
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Programming Style Conformance
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 1
|
||||
|
||||
- name: Run Tests
|
||||
working-directory: src
|
||||
shell: bash
|
||||
run: |
|
||||
make check-whitespace
|
||||
make check-permissions
|
||||
make check-homepage
|
||||
make check-errordocs
|
||||
86
.github/workflows/unittest-linux.yml
vendored
86
.github/workflows/unittest-linux.yml
vendored
@ -1,86 +0,0 @@
|
||||
# GitHub action to build LAMMPS on Linux and run standard unit tests
|
||||
name: "Unittest for Linux /w LAMMPS_BIGBIG"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
concurrency:
|
||||
group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
|
||||
cancel-in-progress: ${{github.event_name == 'pull_request'}}
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Linux Unit Test
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get update
|
||||
sudo apt-get install -y ccache \
|
||||
libeigen3-dev \
|
||||
libcurl4-openssl-dev \
|
||||
mold \
|
||||
ninja-build \
|
||||
python3-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-unit-ccache-${{ github.sha }}
|
||||
restore-keys: linux-unit-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/gcc.cmake \
|
||||
-C cmake/presets/most.cmake \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D BUILD_SHARED_LIBS=on \
|
||||
-D LAMMPS_SIZES=bigbig \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D ENABLE_TESTING=on \
|
||||
-D MLIAP_ENABLE_ACE=on \
|
||||
-D MLIAP_ENABLE_PYTHON=off \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run Tests
|
||||
working-directory: build
|
||||
shell: bash
|
||||
run: ctest -V
|
||||
23
.github/workflows/unittest-macos.yml
vendored
23
.github/workflows/unittest-macos.yml
vendored
@ -3,29 +3,19 @@ name: "Unittest for MacOS"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
concurrency:
|
||||
group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
|
||||
cancel-in-progress: ${{github.event_name == 'pull_request'}}
|
||||
branches: [master]
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: MacOS Unit Test
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: macos-13
|
||||
runs-on: macos-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
uses: actions/checkout@v2
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
@ -36,7 +26,7 @@ jobs:
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
uses: actions/cache@v2
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: macos-ccache-${{ github.sha }}
|
||||
@ -47,13 +37,8 @@ jobs:
|
||||
working-directory: build
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv macosenv
|
||||
source macosenv/bin/activate
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -C ../cmake/presets/clang.cmake \
|
||||
-C ../cmake/presets/most.cmake \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D ENABLE_TESTING=on \
|
||||
|
||||
24
.gitignore
vendored
24
.gitignore
vendored
@ -12,7 +12,6 @@
|
||||
*.sif
|
||||
*.dll
|
||||
*.pyc
|
||||
*.whl
|
||||
a.out
|
||||
__pycache__
|
||||
|
||||
@ -38,26 +37,15 @@ vgcore.*
|
||||
.Trashes
|
||||
ehthumbs.db
|
||||
Thumbs.db
|
||||
.clang-format
|
||||
.lammps_history
|
||||
.vs
|
||||
|
||||
#cmake
|
||||
/build*
|
||||
CMakeCache.txt
|
||||
CMakeFiles
|
||||
/CMakeCache.txt
|
||||
/CMakeFiles/
|
||||
/Testing
|
||||
/Makefile
|
||||
Testing
|
||||
Temporary
|
||||
cmake_install.cmake
|
||||
/Testing
|
||||
/cmake_install.cmake
|
||||
/lmp
|
||||
out/Debug
|
||||
out/RelWithDebInfo
|
||||
out/Release
|
||||
out/x86
|
||||
out/x64
|
||||
src/Makefile.package-e
|
||||
src/Makefile.package.settings-e
|
||||
/cmake/build/x64-Debug-Clang
|
||||
/install/x64-GUI-MSVC
|
||||
/install
|
||||
.Rhistory
|
||||
|
||||
91
CITATION.cff
91
CITATION.cff
@ -1,91 +0,0 @@
|
||||
# YAML 1.2
|
||||
---
|
||||
cff-version: 1.2.0
|
||||
title: "LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator"
|
||||
type: software
|
||||
authors:
|
||||
- family-names: "Plimpton"
|
||||
given-names: "Steven J."
|
||||
- family-names: "Kohlmeyer"
|
||||
given-names: "Axel"
|
||||
orcid: "https://orcid.org/0000-0001-6204-6475"
|
||||
- family-names: "Thompson"
|
||||
given-names: "Aidan P."
|
||||
orcid: "https://orcid.org/0000-0002-0324-9114"
|
||||
- family-names: "Moore"
|
||||
given-names: "Stan G."
|
||||
- family-names: "Berger"
|
||||
given-names: "Richard"
|
||||
orcid: "https://orcid.org/0000-0002-3044-8266"
|
||||
doi: 10.5281/zenodo.3726416
|
||||
license: GPL-2.0-only
|
||||
url: https://www.lammps.org
|
||||
repository-code: https://github.com/lammps/lammps/
|
||||
keywords:
|
||||
- "Molecular Dynamics"
|
||||
- "Materials Modeling"
|
||||
message: "If you are referencing LAMMPS in a publication, please cite the paper below."
|
||||
preferred-citation:
|
||||
type: article
|
||||
doi: "10.1016/j.cpc.2021.108171"
|
||||
url: "https://www.sciencedirect.com/science/article/pii/S0010465521002836"
|
||||
authors:
|
||||
- family-names: "Thompson"
|
||||
given-names: "Aidan P."
|
||||
orcid: "https://orcid.org/0000-0002-0324-9114"
|
||||
- family-names: "Aktulga"
|
||||
given-names: "H. Metin"
|
||||
- family-names: "Berger"
|
||||
given-names: "Richard"
|
||||
orcid: "https://orcid.org/0000-0002-3044-8266"
|
||||
- family-names: "Bolintineanu"
|
||||
given-names: "Dan S."
|
||||
- family-names: "Brown"
|
||||
given-names: "W. Michael"
|
||||
- family-names: "Crozier"
|
||||
given-names: "Paul S."
|
||||
- family-names: "in 't Veld"
|
||||
given-names: "Pieter J."
|
||||
- family-names: "Kohlmeyer"
|
||||
given-names: "Axel"
|
||||
orcid: "https://orcid.org/0000-0001-6204-6475"
|
||||
- family-names: "Moore"
|
||||
given-names: "Stan G."
|
||||
- family-names: "Nguyen"
|
||||
given-names: "Trung Dac"
|
||||
- family-names: "Shan"
|
||||
given-names: "Ray"
|
||||
- family-names: "Stevens"
|
||||
given-names: "Mark J."
|
||||
- family-names: "Tranchida"
|
||||
given-names: "Julien"
|
||||
- family-names: "Trott"
|
||||
given-names: "Christian"
|
||||
- family-names: "Plimpton"
|
||||
given-names: "Steven J."
|
||||
title: "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales"
|
||||
journal: "Computer Physics Communications"
|
||||
keywords:
|
||||
- Molecular dynamics
|
||||
- Materials modeling
|
||||
- Parallel algorithms
|
||||
- LAMMPS
|
||||
month: 2
|
||||
volume: 271
|
||||
issn: 0010-4655
|
||||
pages: 108171
|
||||
year: 2022
|
||||
references:
|
||||
- title: "Fast Parallel Algorithms for Short-Range Molecular Dynamics"
|
||||
type: article
|
||||
journal: Journal of Computational Physics
|
||||
volume: 117
|
||||
number: 1
|
||||
pages: "1-19"
|
||||
year: 1995
|
||||
issn: 0021-9991
|
||||
doi: 10.1006/jcph.1995.1039
|
||||
url: https://www.sciencedirect.com/science/article/pii/S002199918571039X
|
||||
authors:
|
||||
- family-names: "Plimpton"
|
||||
given-names: "Steve"
|
||||
4
README
4
README
@ -16,8 +16,8 @@ National Laboratories, a US Department of Energy facility, with
|
||||
funding from the DOE. It is an open-source code, distributed freely
|
||||
under the terms of the GNU Public License (GPL) version 2.
|
||||
|
||||
The code is maintained by the LAMMPS development team who can be emailed
|
||||
at developers@lammps.org. The LAMMPS WWW Site at www.lammps.org has
|
||||
The primary author of the code is Steve Plimpton, who can be emailed
|
||||
at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has
|
||||
more information about the code and its uses.
|
||||
|
||||
The LAMMPS distribution includes the following files and directories:
|
||||
|
||||
39
SECURITY.md
39
SECURITY.md
@ -14,39 +14,22 @@ and tested by the LAMMPS developers, so it is easy to import bad
|
||||
behavior from calling functions in one of those libraries.
|
||||
|
||||
Thus is is quite easy to crash LAMMPS through malicious input and do all
|
||||
kinds of file system manipulations. And because of that LAMMPS should
|
||||
kinds of filesystem manipulations. And because of that LAMMPS should
|
||||
**NEVER** be compiled or **run** as superuser, either from a "root" or
|
||||
"administrator" account directly or indirectly via "sudo" or "su".
|
||||
|
||||
Therefore what could be seen as a security vulnerability is usually
|
||||
either a user mistake or a bug in the code. Bugs can be reported in the
|
||||
LAMMPS project [issue tracker on
|
||||
GitHub](https://github.com/lammps/lammps/issues).
|
||||
either a user mistake or a bug in the code. Bugs can be reported in
|
||||
the LAMMPS project
|
||||
[issue tracker on GitHub](https://github.com/lammps/lammps/issues).
|
||||
|
||||
To mitigate issues with using homoglyphs or bidirectional reordering in
|
||||
unicode, which have been demonstrated as a vector to obfuscate and hide
|
||||
malicious changes to the source code, all LAMMPS submissions are checked
|
||||
for unicode characters and only all-ASCII source code is accepted.
|
||||
|
||||
# Version Updates
|
||||
|
||||
LAMMPS follows a continuous release development model. We aim to keep
|
||||
the development version (`develop` branch) always fully functional and
|
||||
employ a variety of automatic testing procedures to detect failures of
|
||||
existing functionality from adding or modifying features. Most of those
|
||||
tests are run on pull requests and must be passed *before* merging to
|
||||
the `develop` branch. The `develop` branch is protected, so all changes
|
||||
*must* be submitted as a pull request and thus cannot avoid the
|
||||
automated tests.
|
||||
|
||||
Additional tests are run *after* merging. Before releases are made
|
||||
*all* tests must have cleared. Then a release tag is applied and the
|
||||
`release` branch is fast-forwarded to that tag. This is referred to to
|
||||
as a "feature release". Bug fixes and updates are applied first to the
|
||||
`develop` branch. Later, they appear in the `release` branch when the
|
||||
next patch release occurs. For stable releases, backported bug fixes
|
||||
and infrastructure updates are first applied to the `maintenance` branch
|
||||
and then merged to `stable` and published as "updates". For a new
|
||||
stable release the `stable` branch is updated to the corresponding state
|
||||
of the `release` branch and a new stable tag is applied in addition to
|
||||
the release tag.
|
||||
LAMMPS follows continuous release development model. We aim to keep all
|
||||
release versions (stable or patch) fully functional and employ a variety
|
||||
of automatic testing procedures to detect failures of existing
|
||||
functionality from adding new features before releases are made. Thus
|
||||
bugfixes and updates are only integrated into the current development
|
||||
branch and thus the next (patch) release and users are recommended to
|
||||
update regularly.
|
||||
|
||||
@ -1,98 +1,98 @@
|
||||
# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys)
|
||||
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
|
||||
#
|
||||
# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O
|
||||
# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
|
||||
#
|
||||
# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
|
||||
# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
|
||||
# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
|
||||
# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
|
||||
# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
|
||||
# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
|
||||
# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation)
|
||||
# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005)
|
||||
#
|
||||
# Multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
|
||||
# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA
|
||||
# 27 entries for a system containing three elements A, B and C
|
||||
# These entries are in LAMMPS "metal" units
|
||||
#
|
||||
Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
|
||||
O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
|
||||
Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0
|
||||
Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0
|
||||
Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
#
|
||||
Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
|
||||
#
|
||||
Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
#
|
||||
Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
#
|
||||
Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0
|
||||
O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
|
||||
#
|
||||
Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0
|
||||
#
|
||||
Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16
|
||||
Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16
|
||||
#
|
||||
Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
|
||||
O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
|
||||
Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
|
||||
O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
|
||||
Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30
|
||||
O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30
|
||||
#
|
||||
Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
|
||||
O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
|
||||
Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
|
||||
O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
|
||||
Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
|
||||
O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
|
||||
#
|
||||
Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
|
||||
Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
#
|
||||
Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
|
||||
Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
|
||||
O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys)
|
||||
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
|
||||
#
|
||||
# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O
|
||||
# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
|
||||
#
|
||||
# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
|
||||
# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
|
||||
# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
|
||||
# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
|
||||
# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
|
||||
# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
|
||||
# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation)
|
||||
# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005)
|
||||
#
|
||||
# Multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
|
||||
# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA
|
||||
# 27 entries for a system containing three elements A, B and C
|
||||
# These entries are in LAMMPS "metal" units
|
||||
#
|
||||
Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
|
||||
O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
|
||||
Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0
|
||||
Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0
|
||||
Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
#
|
||||
Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
|
||||
#
|
||||
Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
#
|
||||
Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
#
|
||||
Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0
|
||||
O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
|
||||
#
|
||||
Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0
|
||||
#
|
||||
Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16
|
||||
Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16
|
||||
#
|
||||
Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
|
||||
O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
|
||||
Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
|
||||
O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
|
||||
Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30
|
||||
O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30
|
||||
#
|
||||
Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
|
||||
O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
|
||||
Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
|
||||
O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
|
||||
Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
|
||||
O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
|
||||
#
|
||||
Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
|
||||
Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
#
|
||||
Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
|
||||
Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
|
||||
O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
|
||||
@ -4,8 +4,10 @@ This directory contains 5 benchmark problems which are discussed in
|
||||
the Benchmark section of the LAMMPS documentation, and on the
|
||||
Benchmark page of the LAMMPS WWW site (https://www.lammps.org/bench.html).
|
||||
|
||||
This directory also has one sub-directories:
|
||||
This directory also has several sub-directories:
|
||||
|
||||
FERMI benchmark scripts for desktop machine with Fermi GPUs (Tesla)
|
||||
KEPLER benchmark scripts for GPU cluster with Kepler GPUs
|
||||
POTENTIALS benchmarks scripts for various potentials in LAMMPS
|
||||
|
||||
The results for all of these benchmarks are displayed and discussed on
|
||||
|
||||
@ -1,25 +1,25 @@
|
||||
# FENE beadspring benchmark
|
||||
|
||||
units lj
|
||||
atom_style bond
|
||||
units lj
|
||||
atom_style bond
|
||||
special_bonds fene
|
||||
|
||||
read_data data.chain
|
||||
read_data data.chain
|
||||
|
||||
neighbor 0.4 bin
|
||||
neigh_modify every 1 delay 1
|
||||
neighbor 0.4 bin
|
||||
neigh_modify every 1 delay 1
|
||||
|
||||
bond_style fene
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
|
||||
thermo 100
|
||||
timestep 0.012
|
||||
timestep 0.012
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,32 +1,32 @@
|
||||
# FENE beadspring benchmark
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
units lj
|
||||
atom_style bond
|
||||
atom_modify map hash
|
||||
units lj
|
||||
atom_style bond
|
||||
atom_modify map hash
|
||||
special_bonds fene
|
||||
|
||||
read_data data.chain
|
||||
read_data data.chain
|
||||
|
||||
replicate $x $y $z
|
||||
replicate $x $y $z
|
||||
|
||||
neighbor 0.4 bin
|
||||
neigh_modify every 1 delay 1
|
||||
neighbor 0.4 bin
|
||||
neigh_modify every 1 delay 1
|
||||
|
||||
bond_style fene
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
|
||||
thermo 100
|
||||
timestep 0.012
|
||||
timestep 0.012
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,33 +1,33 @@
|
||||
# LAMMPS benchmark of granular flow
|
||||
# chute flow of 32000 atoms with frozen base at 26 degrees
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
read_data data.chute
|
||||
read_data data.chute
|
||||
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 1 delay 0
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 1 delay 0
|
||||
|
||||
timestep 0.0001
|
||||
timestep 0.0001
|
||||
|
||||
group bottom type 2
|
||||
group active subtract all bottom
|
||||
neigh_modify exclude group bottom bottom
|
||||
group bottom type 2
|
||||
group active subtract all bottom
|
||||
neigh_modify exclude group bottom bottom
|
||||
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
thermo 100
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
thermo 100
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,38 +1,38 @@
|
||||
# LAMMPS benchmark of granular flow
|
||||
# chute flow of 32000 atoms with frozen base at 26 degrees
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
read_data data.chute
|
||||
read_data data.chute
|
||||
|
||||
replicate $x $y 1
|
||||
replicate $x $y 1
|
||||
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 1 delay 0
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 1 delay 0
|
||||
|
||||
timestep 0.0001
|
||||
timestep 0.0001
|
||||
|
||||
group bottom type 2
|
||||
group active subtract all bottom
|
||||
neigh_modify exclude group bottom bottom
|
||||
group bottom type 2
|
||||
group active subtract all bottom
|
||||
neigh_modify exclude group bottom bottom
|
||||
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
thermo 100
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
thermo 100
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
40
bench/in.eam
40
bench/in.eam
@ -1,32 +1,32 @@
|
||||
# bulk Cu lattice
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.615
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
lattice fcc 3.615
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style eam
|
||||
pair_coeff 1 1 Cu_u3.eam
|
||||
pair_style eam
|
||||
pair_coeff 1 1 Cu_u3.eam
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 5 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
thermo 50
|
||||
timestep 0.005
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
40
bench/in.lj
40
bench/in.lj
@ -1,30 +1,30 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 1 all nve
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,27 +1,27 @@
|
||||
# Rhodopsin model
|
||||
|
||||
units real
|
||||
neigh_modify delay 5 every 1
|
||||
units real
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
|
||||
read_data data.rhodo
|
||||
|
||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||
fix 2 all npt temp 300.0 300.0 100.0 &
|
||||
z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
|
||||
special_bonds charmm
|
||||
|
||||
|
||||
thermo 50
|
||||
thermo_style multi
|
||||
thermo_style multi
|
||||
timestep 2.0
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,34 +1,34 @@
|
||||
# Rhodopsin model
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
units real
|
||||
neigh_modify delay 5 every 1
|
||||
units real
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
atom_style full
|
||||
atom_modify map hash
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
atom_style full
|
||||
atom_modify map hash
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
|
||||
read_data data.rhodo
|
||||
|
||||
replicate $x $y $z
|
||||
replicate $x $y $z
|
||||
|
||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||
fix 2 all npt temp 300.0 300.0 100.0 &
|
||||
z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
|
||||
special_bonds charmm
|
||||
|
||||
|
||||
thermo 50
|
||||
thermo_style multi
|
||||
thermo_style multi
|
||||
timestep 2.0
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,39 +1,24 @@
|
||||
# -*- CMake -*- master configuration file for building LAMMPS
|
||||
########################################
|
||||
# CMake build system
|
||||
# This file is part of LAMMPS
|
||||
cmake_minimum_required(VERSION 3.16)
|
||||
########################################
|
||||
# Created by Christoph Junghans and Richard Berger
|
||||
cmake_minimum_required(VERSION 3.10)
|
||||
# set policy to silence warnings about ignoring <PackageName>_ROOT but use it
|
||||
if(POLICY CMP0074)
|
||||
cmake_policy(SET CMP0074 NEW)
|
||||
endif()
|
||||
# set policy to silence warnings about ignoring ${CMAKE_REQUIRED_LIBRARIES} but use it
|
||||
if(POLICY CMP0075)
|
||||
cmake_policy(SET CMP0075 NEW)
|
||||
endif()
|
||||
# set policy to silence warnings about requiring execute permission for find_program
|
||||
# we use OLD because the python-config script for the Fedora MinGW cross-compiler requires it currently
|
||||
# set policy to silence warnings about missing executable permissions in
|
||||
# pythonx.y-config when cross-compiling. review occasionally if it may be set to NEW
|
||||
if(POLICY CMP0109)
|
||||
cmake_policy(SET CMP0109 OLD)
|
||||
endif()
|
||||
# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
|
||||
if(POLICY CMP0135)
|
||||
cmake_policy(SET CMP0135 OLD)
|
||||
endif()
|
||||
|
||||
########################################
|
||||
|
||||
project(lammps CXX)
|
||||
set(SOVERSION 0)
|
||||
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
|
||||
|
||||
include(GNUInstallDirs)
|
||||
get_filename_component(LAMMPS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/.. ABSOLUTE)
|
||||
get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
|
||||
# collect all executables and shared libs in the top level build folder
|
||||
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR})
|
||||
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR})
|
||||
|
||||
set(LAMMPS_SOURCE_DIR ${LAMMPS_DIR}/src)
|
||||
set(LAMMPS_LIB_SOURCE_DIR ${LAMMPS_DIR}/lib)
|
||||
@ -96,94 +81,22 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
|
||||
include(CheckIncludeFileCXX)
|
||||
|
||||
# set required compiler flags and compiler/CPU arch specific optimizations
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict")
|
||||
endif()
|
||||
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
|
||||
set(CMAKE_TUNE_DEFAULT "/QxCOMMON-AVX512")
|
||||
else()
|
||||
set(CMAKE_TUNE_DEFAULT "/QxHost")
|
||||
endif()
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM"))
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
|
||||
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
|
||||
set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
|
||||
else()
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
|
||||
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
|
||||
set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
|
||||
else()
|
||||
set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
|
||||
endif()
|
||||
set(CMAKE_TUNE_DEFAULT "-xHost")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
# silence excessive warnings for new Intel Compilers
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
|
||||
set(CMAKE_TUNE_DEFAULT "-fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument")
|
||||
endif()
|
||||
|
||||
# silence excessive warnings for PGI/NVHPC compilers
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI"))
|
||||
set(CMAKE_TUNE_DEFAULT "-Minform=severe")
|
||||
endif()
|
||||
|
||||
# this hack is required to compile fmt lib with CrayClang version 15.0.2
|
||||
# CrayClang is only directly recognized by version 3.28 and later
|
||||
if(CMAKE_VERSION VERSION_LESS 3.28)
|
||||
get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME)
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC"))
|
||||
set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR")
|
||||
endif()
|
||||
else()
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang")
|
||||
set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
# silence nvcc warnings
|
||||
if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))
|
||||
set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT}" "-Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128")
|
||||
endif()
|
||||
|
||||
# we require C++11 without extensions. Kokkos requires at least C++17 (currently)
|
||||
if(NOT CMAKE_CXX_STANDARD)
|
||||
set(CMAKE_CXX_STANDARD 11)
|
||||
endif()
|
||||
if(CMAKE_CXX_STANDARD LESS 11)
|
||||
message(FATAL_ERROR "C++ standard must be set to at least 11")
|
||||
endif()
|
||||
if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 17))
|
||||
set(CMAKE_CXX_STANDARD 17)
|
||||
endif()
|
||||
# we require C++11 without extensions
|
||||
set(CMAKE_CXX_STANDARD 11)
|
||||
set(CMAKE_CXX_STANDARD_REQUIRED ON)
|
||||
set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
|
||||
# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
|
||||
# and prints lots of pointless warnings about "unsafe" functions
|
||||
# ugly hack for MSVC which by default always reports an old C++ standard in the __cplusplus macro
|
||||
if(MSVC)
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"))
|
||||
add_compile_options(/Zc:__cplusplus)
|
||||
add_compile_options(/wd4244)
|
||||
add_compile_options(/wd4267)
|
||||
add_compile_options(/wd4250)
|
||||
add_compile_options(/EHsc)
|
||||
add_compile_options(/utf-8)
|
||||
endif()
|
||||
add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
|
||||
endif()
|
||||
|
||||
# warn about potentially problematic GCC compiler versions
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
|
||||
if (CMAKE_CXX_STANDARD GREATER_EQUAL 17)
|
||||
if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9.0)
|
||||
message(WARNING "Using ${CMAKE_CXX_COMPILER_ID} compiler version ${CMAKE_CXX_COMPILER_VERSION} "
|
||||
"with C++17 is not recommended. Please use ${CMAKE_CXX_COMPILER_ID} compiler version 9.x or later")
|
||||
endif()
|
||||
endif()
|
||||
if (CMAKE_CXX_STANDARD GREATER_EQUAL 11)
|
||||
if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.0)
|
||||
message(WARNING "Using ${CMAKE_CXX_COMPILER_ID} compiler version ${CMAKE_CXX_COMPILER_VERSION} "
|
||||
"with C++11 is not recommended. Please use ${CMAKE_CXX_COMPILER_ID} compiler version 5.x or later")
|
||||
endif()
|
||||
endif()
|
||||
add_compile_options(/Zc:__cplusplus)
|
||||
endif()
|
||||
|
||||
# export all symbols when building a .dll file on windows
|
||||
@ -194,22 +107,6 @@ endif()
|
||||
########################################################################
|
||||
# User input options #
|
||||
########################################################################
|
||||
# backward compatibility with CMake before 3.12 and older LAMMPS documentation
|
||||
if (PYTHON_EXECUTABLE)
|
||||
set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}")
|
||||
endif()
|
||||
# set path to python interpreter and thus enforcing python version when
|
||||
# in a virtual environment and Python_EXECUTABLE is not set on command line
|
||||
if(DEFINED ENV{VIRTUAL_ENV} AND NOT Python_EXECUTABLE)
|
||||
if(CMAKE_HOST_SYSTEM_NAME STREQUAL "Windows")
|
||||
set(Python_EXECUTABLE "$ENV{VIRTUAL_ENV}/Scripts/python.exe")
|
||||
else()
|
||||
set(Python_EXECUTABLE "$ENV{VIRTUAL_ENV}/bin/python")
|
||||
endif()
|
||||
message(STATUS "Running in virtual environment: $ENV{VIRTUAL_ENV}\n"
|
||||
" Setting Python interpreter to: ${Python_EXECUTABLE}")
|
||||
endif()
|
||||
|
||||
set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
|
||||
mark_as_advanced(LAMMPS_MACHINE)
|
||||
if(LAMMPS_MACHINE)
|
||||
@ -218,21 +115,22 @@ endif()
|
||||
set(LAMMPS_BINARY lmp${LAMMPS_MACHINE})
|
||||
|
||||
option(BUILD_SHARED_LIBS "Build shared library" OFF)
|
||||
option(CMAKE_POSITION_INDEPENDENT_CODE "Create object compatible with shared libraries" ON)
|
||||
option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)
|
||||
option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF)
|
||||
|
||||
# Support using clang-tidy for C++ files with selected options
|
||||
set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling")
|
||||
if(ENABLE_CLANG_TIDY)
|
||||
set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=-*,performance-trivially-destructible,performance-unnecessary-copy-initialization,performance-unnecessary-value-param,readability-redundant-control-flow,readability-redundant-declaration,readability-redundant-function-ptr-dereference,readability-redundant-member-init,readability-redundant-string-cstr,readability-redundant-string-init,readability-simplify-boolean-expr,readability-static-accessed-through-instance,readability-static-definition-in-anonymous-namespace,readability-qualified-auto,misc-unused-parameters,modernize-deprecated-ios-base-aliases,modernize-loop-convert,modernize-shrink-to-fit,modernize-use-auto,modernize-use-using,modernize-use-override,modernize-use-bool-literals,modernize-use-emplace,modernize-return-braced-init-list,modernize-use-equals-default,modernize-use-equals-delete,modernize-replace-random-shuffle,modernize-deprecated-headers,modernize-use-nullptr,modernize-use-noexcept,modernize-redundant-void-arg;-fix;-header-filter=.*,header-filter=library.h,header-filter=fmt/*.h" CACHE STRING "clang-tidy settings")
|
||||
else()
|
||||
unset(CMAKE_CXX_CLANG_TIDY CACHE)
|
||||
if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
|
||||
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
|
||||
endif()
|
||||
|
||||
option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)
|
||||
option(BUILD_LAMMPS_SHELL "Build and install the LAMMPS shell" OFF)
|
||||
|
||||
file(GLOB ALL_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
|
||||
file(GLOB MAIN_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/main.cpp)
|
||||
# allow enabling clang-tidy for C++ files
|
||||
set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling")
|
||||
if(ENABLE_CLANG_TIDY)
|
||||
set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=*-header-filter=.*" CACHE STRING "")
|
||||
endif()
|
||||
|
||||
include(GNUInstallDirs)
|
||||
file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
|
||||
file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
|
||||
list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES})
|
||||
add_library(lammps ${ALL_SOURCES})
|
||||
|
||||
@ -244,26 +142,20 @@ endif()
|
||||
add_executable(lmp ${MAIN_SOURCES})
|
||||
target_link_libraries(lmp PRIVATE lammps)
|
||||
set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
|
||||
# re-export all symbols for plugins
|
||||
if(PKG_PLUGIN AND (NOT ((CMAKE_SYSTEM_NAME STREQUAL "Windows"))))
|
||||
set_target_properties(lmp PROPERTIES ENABLE_EXPORTS TRUE)
|
||||
endif()
|
||||
install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
|
||||
option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
|
||||
|
||||
set(STANDARD_PACKAGES
|
||||
ADIOS
|
||||
AMOEBA
|
||||
ASPHERE
|
||||
ATC
|
||||
AWPMD
|
||||
BOCS
|
||||
BODY
|
||||
BPM
|
||||
BROWNIAN
|
||||
CG-DNA
|
||||
CG-SPICA
|
||||
CG-SDK
|
||||
CLASS2
|
||||
COLLOID
|
||||
COLVARS
|
||||
@ -277,8 +169,6 @@ set(STANDARD_PACKAGES
|
||||
DPD-SMOOTH
|
||||
DRUDE
|
||||
EFF
|
||||
ELECTRODE
|
||||
EXTRA-COMMAND
|
||||
EXTRA-COMPUTE
|
||||
EXTRA-DUMP
|
||||
EXTRA-FIX
|
||||
@ -291,7 +181,7 @@ set(STANDARD_PACKAGES
|
||||
KIM
|
||||
KSPACE
|
||||
LATBOLTZ
|
||||
LEPTON
|
||||
LATTE
|
||||
MACHDYN
|
||||
MANIFOLD
|
||||
MANYBODY
|
||||
@ -299,19 +189,20 @@ set(STANDARD_PACKAGES
|
||||
MDI
|
||||
MEAM
|
||||
MESONT
|
||||
MESSAGE
|
||||
MGPT
|
||||
MISC
|
||||
ML-HDNNP
|
||||
ML-IAP
|
||||
ML-PACE
|
||||
ML-POD
|
||||
ML-QUIP
|
||||
ML-RANN
|
||||
ML-SNAP
|
||||
ML-UF3
|
||||
MOFFF
|
||||
MOLECULE
|
||||
MOLFILE
|
||||
MPIIO
|
||||
MSCG
|
||||
NETCDF
|
||||
ORIENT
|
||||
PERI
|
||||
@ -327,7 +218,6 @@ set(STANDARD_PACKAGES
|
||||
REACTION
|
||||
REAXFF
|
||||
REPLICA
|
||||
RHEO
|
||||
RIGID
|
||||
SCAFACOS
|
||||
SHOCK
|
||||
@ -358,15 +248,6 @@ if(PKG_ADIOS)
|
||||
# script that defines the MPI::MPI_C target
|
||||
enable_language(C)
|
||||
find_package(ADIOS2 REQUIRED)
|
||||
if(BUILD_MPI)
|
||||
if(NOT ADIOS2_HAVE_MPI)
|
||||
message(FATAL_ERROR "ADIOS2 must be built with MPI support when LAMMPS has MPI enabled")
|
||||
endif()
|
||||
else()
|
||||
if(ADIOS2_HAVE_MPI)
|
||||
message(FATAL_ERROR "ADIOS2 must be built without MPI support when LAMMPS has MPI disabled")
|
||||
endif()
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE adios2::adios2)
|
||||
endif()
|
||||
|
||||
@ -384,19 +265,28 @@ if(BUILD_MPI)
|
||||
# We use a non-standard procedure to cross-compile with MPI on Windows
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
|
||||
include(MPI4WIN)
|
||||
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
|
||||
else()
|
||||
find_package(MPI REQUIRED)
|
||||
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
|
||||
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
|
||||
if(LAMMPS_LONGLONG_TO_LONG)
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_LONGLONG_TO_LONG)
|
||||
endif()
|
||||
endif()
|
||||
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
|
||||
else()
|
||||
target_sources(lammps PRIVATE ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp)
|
||||
add_library(mpi_stubs INTERFACE)
|
||||
target_include_directories(mpi_stubs INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
|
||||
target_link_libraries(lammps PUBLIC mpi_stubs)
|
||||
file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp)
|
||||
add_library(mpi_stubs STATIC ${MPI_SOURCES})
|
||||
set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})
|
||||
target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
|
||||
if(BUILD_SHARED_LIBS)
|
||||
target_link_libraries(lammps PRIVATE mpi_stubs)
|
||||
target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
|
||||
target_compile_definitions(lammps INTERFACE $<INSTALL_INTERFACE:LAMMPS_LIB_NO_MPI>)
|
||||
else()
|
||||
target_link_libraries(lammps PUBLIC mpi_stubs)
|
||||
endif()
|
||||
add_library(MPI::MPI_CXX ALIAS mpi_stubs)
|
||||
endif()
|
||||
|
||||
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
|
||||
@ -407,9 +297,7 @@ string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
|
||||
target_compile_definitions(lammps PUBLIC -DLAMMPS_${LAMMPS_SIZES})
|
||||
|
||||
# posix_memalign is not available on Windows
|
||||
# with INTEL package and Intel compilers we use TBB's aligned malloc
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
AND NOT (PKG_INTEL AND ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM"))))
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE)
|
||||
else()
|
||||
set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable")
|
||||
@ -418,27 +306,29 @@ if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
|
||||
endif()
|
||||
|
||||
option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" ${ENABLE_TESTING})
|
||||
if(LAMMPS_EXCEPTIONS)
|
||||
target_compile_definitions(lammps PUBLIC -DLAMMPS_EXCEPTIONS)
|
||||
endif()
|
||||
|
||||
# "hard" dependencies between packages resulting
|
||||
# in an error instead of skipping over files
|
||||
pkg_depends(ML-IAP ML-SNAP)
|
||||
pkg_depends(MPIIO MPI)
|
||||
pkg_depends(ATC MANYBODY)
|
||||
pkg_depends(LATBOLTZ MPI)
|
||||
pkg_depends(PHONON KSPACE)
|
||||
pkg_depends(SCAFACOS MPI)
|
||||
pkg_depends(AMOEBA KSPACE)
|
||||
pkg_depends(DIELECTRIC KSPACE)
|
||||
pkg_depends(DIELECTRIC EXTRA-PAIR)
|
||||
pkg_depends(CG-DNA MOLECULE)
|
||||
pkg_depends(CG-DNA ASPHERE)
|
||||
pkg_depends(ELECTRODE KSPACE)
|
||||
pkg_depends(EXTRA-MOLECULE MOLECULE)
|
||||
pkg_depends(MESONT MOLECULE)
|
||||
pkg_depends(RHEO BPM)
|
||||
|
||||
# detect if we may enable OpenMP support by default
|
||||
set(BUILD_OMP_DEFAULT OFF)
|
||||
find_package(OpenMP COMPONENTS CXX QUIET)
|
||||
if(OpenMP_CXX_FOUND)
|
||||
check_omp_h_include()
|
||||
find_package(OpenMP QUIET)
|
||||
if(OpenMP_FOUND)
|
||||
check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
|
||||
if(HAVE_OMP_H_INCLUDE)
|
||||
set(BUILD_OMP_DEFAULT ON)
|
||||
endif()
|
||||
@ -447,8 +337,8 @@ endif()
|
||||
option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
|
||||
|
||||
if(BUILD_OMP)
|
||||
find_package(OpenMP COMPONENTS CXX REQUIRED)
|
||||
check_omp_h_include()
|
||||
find_package(OpenMP REQUIRED)
|
||||
check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
|
||||
if(NOT HAVE_OMP_H_INCLUDE)
|
||||
message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
|
||||
endif()
|
||||
@ -458,59 +348,31 @@ if(BUILD_OMP)
|
||||
(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM") OR (CMAKE_CXX_COMPILER_ID STREQUAL "XLClang") OR
|
||||
((CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
|
||||
((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
|
||||
((CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
|
||||
((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
|
||||
# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
|
||||
# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
|
||||
set(LAMMPS_OMP_COMPAT_LEVEL 4)
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=4)
|
||||
else()
|
||||
set(LAMMPS_OMP_COMPAT_LEVEL 3)
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=3)
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=${LAMMPS_OMP_COMPAT_LEVEL})
|
||||
target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
|
||||
target_link_libraries(lmp PRIVATE OpenMP::OpenMP_CXX)
|
||||
|
||||
# this hack is required to correctly link with OpenMP support when using CrayClang version 15.0.2
|
||||
# CrayClang is only directly recognized by version 3.28 and later
|
||||
if(CMAKE_VERSION VERSION_LESS 3.28)
|
||||
get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME)
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC"))
|
||||
set(CMAKE_SHARED_LINKER_FLAGS_${BTYPE} "${CMAKE_SHARED_LINKER_FLAGS_${BTYPE}} -fopenmp")
|
||||
set(CMAKE_STATIC_LINKER_FLAGS_${BTYPE} "${CMAKE_STATIC_LINKER_FLAGS_${BTYPE}} -fopenmp")
|
||||
endif()
|
||||
else()
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang")
|
||||
set(CMAKE_SHARED_LINKER_FLAGS_${BTYPE} "${CMAKE_SHARED_LINKER_FLAGS_${BTYPE}} -fopenmp")
|
||||
set(CMAKE_STATIC_LINKER_FLAGS_${BTYPE} "${CMAKE_STATIC_LINKER_FLAGS_${BTYPE}} -fopenmp")
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
# lower C++ standard for fmtlib sources when using Intel classic compiler
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_STANDARD GREATER_EQUAL 17)
|
||||
AND (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 2021.10))
|
||||
message(STATUS "Lowering C++ standard for compiling fmtlib sources with Intel Classic compiler")
|
||||
get_filename_component(LMP_UTILS_SRC "${LAMMPS_SOURCE_DIR}/utils.cpp" ABSOLUTE)
|
||||
get_filename_component(LMP_VARIABLE_SRC "${LAMMPS_SOURCE_DIR}/variable.cpp" ABSOLUTE)
|
||||
get_filename_component(FMT_FORMAT_SRC "${LAMMPS_SOURCE_DIR}/fmtlib_format.cpp" ABSOLUTE)
|
||||
get_filename_component(FMT_OS_SRC "${LAMMPS_SOURCE_DIR}/fmtlib_os.cpp" ABSOLUTE)
|
||||
set_source_files_properties("${FMT_FORMAT_SRC}" "${FMT_OS_SRC}" "${LMP_VARIABLE_SRC}" "${LMP_UTILS_SRC}"
|
||||
PROPERTIES COMPILE_OPTIONS "-std=c++14")
|
||||
endif()
|
||||
|
||||
if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS)
|
||||
if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE)
|
||||
enable_language(C)
|
||||
if (NOT USE_INTERNAL_LINALG)
|
||||
find_package(LAPACK)
|
||||
find_package(BLAS)
|
||||
endif()
|
||||
if(NOT LAPACK_FOUND OR NOT BLAS_FOUND OR USE_INTERNAL_LINALG)
|
||||
file(GLOB LINALG_SOURCES CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.cpp)
|
||||
add_library(linalg STATIC ${LINALG_SOURCES})
|
||||
find_package(LAPACK)
|
||||
find_package(BLAS)
|
||||
if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
|
||||
include(CheckGeneratorSupport)
|
||||
if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)
|
||||
status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")
|
||||
endif()
|
||||
enable_language(Fortran)
|
||||
file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
|
||||
add_library(linalg STATIC ${LAPACK_SOURCES})
|
||||
set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})
|
||||
set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
|
||||
set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
|
||||
target_link_libraries(lammps PRIVATE linalg)
|
||||
else()
|
||||
list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
|
||||
endif()
|
||||
@ -523,7 +385,12 @@ option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
|
||||
if(WITH_JPEG)
|
||||
find_package(JPEG REQUIRED)
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_JPEG)
|
||||
target_link_libraries(lammps PRIVATE JPEG::JPEG)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
target_include_directories(lammps PRIVATE ${JPEG_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE ${JPEG_LIBRARIES})
|
||||
else()
|
||||
target_link_libraries(lammps PRIVATE JPEG::JPEG)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
find_package(PNG QUIET)
|
||||
@ -573,7 +440,7 @@ else()
|
||||
endif()
|
||||
|
||||
foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF
|
||||
PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND)
|
||||
PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM LATTE MESSAGE MSCG COMPRESS ML-PACE)
|
||||
if(PKG_${PKG_WITH_INCL})
|
||||
include(Packages/${PKG_WITH_INCL})
|
||||
endif()
|
||||
@ -588,24 +455,22 @@ endif()
|
||||
|
||||
set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine specific optimization flags (compilation only)")
|
||||
separate_arguments(CMAKE_TUNE_FLAGS)
|
||||
target_compile_options(lammps PRIVATE ${CMAKE_TUNE_FLAGS})
|
||||
target_compile_options(lmp PRIVATE ${CMAKE_TUNE_FLAGS})
|
||||
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
|
||||
target_compile_options(lammps PRIVATE ${_FLAG})
|
||||
endforeach()
|
||||
########################################################################
|
||||
# Basic system tests (standard libraries, headers, functions, types) #
|
||||
########################################################################
|
||||
if (NOT ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")))
|
||||
check_include_file_cxx(cmath FOUND_CMATH)
|
||||
if(NOT FOUND_CMATH)
|
||||
message(FATAL_ERROR "Could not find the required 'cmath' header")
|
||||
endif(NOT FOUND_CMATH)
|
||||
endif()
|
||||
foreach(HEADER cmath)
|
||||
check_include_file_cxx(${HEADER} FOUND_${HEADER})
|
||||
if(NOT FOUND_${HEADER})
|
||||
message(FATAL_ERROR "Could not find needed header - ${HEADER}")
|
||||
endif(NOT FOUND_${HEADER})
|
||||
endforeach(HEADER)
|
||||
|
||||
# make the standard math library overrideable and autodetected (for systems that don't have it)
|
||||
find_library(STANDARD_MATH_LIB m DOC "Standard Math library")
|
||||
mark_as_advanced(STANDARD_MATH_LIB)
|
||||
if(STANDARD_MATH_LIB)
|
||||
target_link_libraries(lammps PRIVATE ${STANDARD_MATH_LIB})
|
||||
endif()
|
||||
set(MATH_LIBRARIES "m" CACHE STRING "math library")
|
||||
mark_as_advanced( MATH_LIBRARIES )
|
||||
target_link_libraries(lammps PRIVATE ${MATH_LIBRARIES})
|
||||
|
||||
######################################
|
||||
# Generate Basic Style files
|
||||
@ -616,8 +481,6 @@ RegisterStyles(${LAMMPS_SOURCE_DIR})
|
||||
########################################################
|
||||
# Fetch missing external files and archives for packages
|
||||
########################################################
|
||||
option(DOWNLOAD_POTENTIALS "Automatically download large potential files" ON)
|
||||
mark_as_advanced(DOWNLOAD_POTENTIALS)
|
||||
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
|
||||
if(PKG_${PKG})
|
||||
FetchPotentials(${LAMMPS_SOURCE_DIR}/${PKG} ${LAMMPS_POTENTIALS_DIR})
|
||||
@ -630,8 +493,8 @@ endforeach()
|
||||
foreach(PKG ${STANDARD_PACKAGES})
|
||||
set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
|
||||
|
||||
file(GLOB ${PKG}_SOURCES CONFIGURE_DEPENDS ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
|
||||
file(GLOB ${PKG}_HEADERS CONFIGURE_DEPENDS ${${PKG}_SOURCES_DIR}/[^.]*.h)
|
||||
file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
|
||||
file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h)
|
||||
|
||||
# check for package files in src directory due to old make system
|
||||
DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
|
||||
@ -647,12 +510,19 @@ foreach(PKG ${STANDARD_PACKAGES})
|
||||
RegisterPackages(${${PKG}_SOURCES_DIR})
|
||||
endforeach()
|
||||
|
||||
# packages that need defines set
|
||||
foreach(PKG MPIIO)
|
||||
if(PKG_${PKG})
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_${PKG})
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
# dedicated check for entire contents of accelerator packages
|
||||
foreach(PKG ${SUFFIX_PACKAGES})
|
||||
set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
|
||||
|
||||
file(GLOB ${PKG}_SOURCES CONFIGURE_DEPENDS ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
|
||||
file(GLOB ${PKG}_HEADERS CONFIGURE_DEPENDS ${${PKG}_SOURCES_DIR}/[^.]*.h)
|
||||
file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
|
||||
file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h)
|
||||
|
||||
# check for package files in src directory due to old make system
|
||||
DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
|
||||
@ -663,11 +533,18 @@ endforeach()
|
||||
##############################################
|
||||
# add lib sources of (simple) enabled packages
|
||||
############################################
|
||||
foreach(PKG_LIB POEMS ATC AWPMD H5MD)
|
||||
foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT)
|
||||
if(PKG_${PKG_LIB})
|
||||
string(TOLOWER "${PKG_LIB}" PKG_LIB)
|
||||
file(GLOB_RECURSE ${PKG_LIB}_SOURCES CONFIGURE_DEPENDS
|
||||
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
|
||||
if(PKG_LIB STREQUAL "mesont")
|
||||
enable_language(Fortran)
|
||||
file(GLOB_RECURSE ${PKG_LIB}_SOURCES
|
||||
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90)
|
||||
else()
|
||||
file(GLOB_RECURSE ${PKG_LIB}_SOURCES
|
||||
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
|
||||
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
|
||||
endif()
|
||||
add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
|
||||
set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE})
|
||||
target_link_libraries(lammps PRIVATE ${PKG_LIB})
|
||||
@ -681,10 +558,6 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD)
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
if(PKG_ELECTRODE OR PKG_ML-POD)
|
||||
target_link_libraries(lammps PRIVATE ${LAPACK_LIBRARIES})
|
||||
endif()
|
||||
|
||||
if(PKG_AWPMD)
|
||||
target_link_libraries(awpmd PRIVATE ${LAPACK_LIBRARIES})
|
||||
endif()
|
||||
@ -693,10 +566,11 @@ if(PKG_ATC)
|
||||
if(LAMMPS_SIZES STREQUAL "BIGBIG")
|
||||
message(FATAL_ERROR "The ATC Package is not compatible with -DLAMMPS_BIGBIG")
|
||||
endif()
|
||||
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES})
|
||||
if(BUILD_MPI)
|
||||
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} MPI::MPI_CXX)
|
||||
target_link_libraries(atc PRIVATE MPI::MPI_CXX)
|
||||
else()
|
||||
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} mpi_stubs)
|
||||
target_link_libraries(atc PRIVATE mpi_stubs)
|
||||
endif()
|
||||
target_include_directories(atc PRIVATE ${LAMMPS_SOURCE_DIR})
|
||||
target_compile_definitions(atc PRIVATE -DLAMMPS_${LAMMPS_SIZES})
|
||||
@ -710,19 +584,22 @@ endif()
|
||||
# packages which selectively include variants based on enabled styles
|
||||
# e.g. accelerator packages
|
||||
######################################################################
|
||||
foreach(PKG_WITH_INCL CORESHELL DPD-BASIC DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU)
|
||||
foreach(PKG_WITH_INCL CORESHELL QEQ OPENMP DPD-SMOOTH KOKKOS OPT INTEL GPU)
|
||||
if(PKG_${PKG_WITH_INCL})
|
||||
include(Packages/${PKG_WITH_INCL})
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
if(PKG_PLUGIN)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_PLUGIN)
|
||||
endif()
|
||||
|
||||
# link with -ldl or equivalent for plugin loading; except on Windows
|
||||
if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
|
||||
target_link_libraries(lammps PRIVATE ${CMAKE_DL_LIBS})
|
||||
if(BUILD_SHARED_LIBS)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_PLUGIN)
|
||||
else()
|
||||
message(WARNING "Plugin loading will not work unless BUILD_SHARED_LIBS is enabled")
|
||||
endif()
|
||||
# link with -ldl or equivalent for plugin loading; except on Windows
|
||||
if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
|
||||
target_link_libraries(lammps PRIVATE ${CMAKE_DL_LIBS})
|
||||
endif()
|
||||
endif()
|
||||
|
||||
######################################################################
|
||||
@ -731,7 +608,7 @@ endif()
|
||||
# and after everything else that is compiled locally
|
||||
######################################################################
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
target_link_libraries(lammps PRIVATE "wsock32;psapi")
|
||||
target_link_libraries(lammps PRIVATE -lwsock32 -lpsapi)
|
||||
endif()
|
||||
|
||||
######################################################
|
||||
@ -783,17 +660,17 @@ list(FIND LANGUAGES "Fortran" _index)
|
||||
if(_index GREATER -1)
|
||||
target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
|
||||
endif()
|
||||
set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h command.h compute.h dihedral.h domain.h
|
||||
error.h exceptions.h fix.h force.h group.h improper.h input.h info.h kspace.h lammps.h lattice.h
|
||||
library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h pair.h
|
||||
platform.h pointers.h region.h timer.h universe.h update.h utils.h variable.h)
|
||||
set(LAMMPS_FMT_HEADERS core.h format.h)
|
||||
set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h
|
||||
input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h
|
||||
pair.h pointers.h region.h timer.h universe.h update.h utils.h variable.h)
|
||||
if(LAMMPS_EXCEPTIONS)
|
||||
list(APPEND LAMMPS_CXX_HEADERS exceptions.h)
|
||||
endif()
|
||||
|
||||
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
|
||||
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
|
||||
set_target_properties(lammps PROPERTIES PREFIX "lib")
|
||||
target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps>)
|
||||
file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt)
|
||||
file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)
|
||||
foreach(_HEADER ${LAMMPS_CXX_HEADERS})
|
||||
add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER})
|
||||
add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER})
|
||||
@ -802,14 +679,6 @@ foreach(_HEADER ${LAMMPS_CXX_HEADERS})
|
||||
install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
|
||||
endif()
|
||||
endforeach()
|
||||
foreach(_HEADER ${LAMMPS_FMT_HEADERS})
|
||||
add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER})
|
||||
add_custom_target(fmt_${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER})
|
||||
add_dependencies(lammps fmt_${_HEADER})
|
||||
if(BUILD_SHARED_LIBS)
|
||||
install(FILES ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/fmt)
|
||||
endif()
|
||||
endforeach()
|
||||
target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/includes>)
|
||||
add_library(LAMMPS::lammps ALIAS lammps)
|
||||
get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS)
|
||||
@ -818,16 +687,7 @@ foreach(_DEF ${LAMMPS_DEFINES})
|
||||
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}")
|
||||
endforeach()
|
||||
if(BUILD_SHARED_LIBS)
|
||||
install(TARGETS lammps EXPORT LAMMPS_Targets
|
||||
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
|
||||
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
|
||||
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
if(NOT BUILD_MPI)
|
||||
install(TARGETS mpi_stubs EXPORT LAMMPS_Targets
|
||||
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
|
||||
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
|
||||
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
endif()
|
||||
install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||
configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
|
||||
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
|
||||
install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)
|
||||
@ -842,11 +702,9 @@ include(Tools)
|
||||
include(Documentation)
|
||||
|
||||
###############################################################################
|
||||
# Install bench, potential and force field files in data directory
|
||||
# Install potential and force field files in data directory
|
||||
###############################################################################
|
||||
set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_DATADIR}/lammps)
|
||||
|
||||
install(DIRECTORY ${LAMMPS_DIR}/bench DESTINATION ${LAMMPS_INSTALL_DATADIR})
|
||||
set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)
|
||||
install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})
|
||||
if(BUILD_TOOLS)
|
||||
install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})
|
||||
@ -867,18 +725,23 @@ install(
|
||||
# This is primarily for people that only want to use the Python wrapper.
|
||||
###############################################################################
|
||||
if(BUILD_SHARED_LIBS)
|
||||
# backward compatibility
|
||||
find_package(Python COMPONENTS Interpreter)
|
||||
if(BUILD_IS_MULTI_CONFIG)
|
||||
set(MY_BUILD_DIR ${CMAKE_BINARY_DIR}/$<CONFIG>)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
# adjust so we find Python 3 versions before Python 2 on old systems with old CMake
|
||||
set(Python_ADDITIONAL_VERSIONS 3.9 3.8 3.7 3.6 3.5)
|
||||
find_package(PythonInterp) # Deprecated since version 3.12
|
||||
if(PYTHONINTERP_FOUND)
|
||||
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
endif()
|
||||
else()
|
||||
set(MY_BUILD_DIR ${CMAKE_BINARY_DIR})
|
||||
find_package(Python COMPONENTS Interpreter)
|
||||
endif()
|
||||
set(LIBLAMMPS_SHARED_BINARY ${MY_BUILD_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
|
||||
if(Python_EXECUTABLE)
|
||||
add_custom_target(
|
||||
install-python ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps
|
||||
-l ${LIBLAMMPS_SHARED_BINARY} -w ${MY_BUILD_DIR} -v ${LAMMPS_SOURCE_DIR}/version.h
|
||||
install-python ${CMAKE_COMMAND} -E remove_directory build
|
||||
COMMAND ${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
|
||||
-p ${LAMMPS_PYTHON_DIR}/lammps
|
||||
-l ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}
|
||||
WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR}
|
||||
COMMENT "Installing LAMMPS Python module")
|
||||
else()
|
||||
add_custom_target(
|
||||
@ -891,10 +754,30 @@ else()
|
||||
${CMAKE_COMMAND} -E echo "Must build LAMMPS as a shared library to use the Python module")
|
||||
endif()
|
||||
|
||||
###############################################################################
|
||||
# Add LAMMPS python module to "install" target. This is taylored for building
|
||||
# LAMMPS for package managers and with different prefix settings.
|
||||
# This requires either a shared library or that the PYTHON package is included.
|
||||
###############################################################################
|
||||
if(BUILD_SHARED_LIBS OR PKG_PYTHON)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
find_package(PythonInterp) # Deprecated since version 3.12
|
||||
if(PYTHONINTERP_FOUND)
|
||||
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
endif()
|
||||
else()
|
||||
find_package(Python COMPONENTS Interpreter)
|
||||
endif()
|
||||
if(Python_EXECUTABLE)
|
||||
file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python)
|
||||
install(CODE "execute_process(COMMAND ${Python_EXECUTABLE} setup.py build -b ${CMAKE_BINARY_DIR}/python install --prefix=${CMAKE_INSTALL_PREFIX} --root=\$ENV{DESTDIR}/ WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR})")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
include(Testing)
|
||||
include(CodeCoverage)
|
||||
include(CodingStandard)
|
||||
find_package(ClangFormat 11.0)
|
||||
find_package(ClangFormat 8.0)
|
||||
|
||||
if(ClangFormat_FOUND)
|
||||
add_custom_target(format-src
|
||||
@ -902,48 +785,14 @@ if(ClangFormat_FOUND)
|
||||
WORKING_DIRECTORY ${LAMMPS_SOURCE_DIR})
|
||||
endif()
|
||||
|
||||
# extract Kokkos compilation settings
|
||||
get_cmake_property(_allvars VARIABLES)
|
||||
foreach(_var ${_allvars})
|
||||
if(${_var})
|
||||
string(REGEX MATCH "Kokkos_ENABLE_(SERIAL|THREADS|OPENMP|CUDA|HIP|SYCL|OPENMPTARGET|HPX)" _match ${_var})
|
||||
if(_match)
|
||||
string(REGEX REPLACE "Kokkos_ENABLE_(OPENMP|SERIAL|CUDA|HIP|SYCL)" "\\1" _match ${_var})
|
||||
list(APPEND KOKKOS_DEVICE ${_match})
|
||||
endif()
|
||||
string(REGEX MATCH "Kokkos_ARCH" _match ${_var})
|
||||
if(_match)
|
||||
string(REGEX REPLACE "Kokkos_ARCH_(.*)" "\\1" _match ${_var})
|
||||
list(APPEND KOKKOS_ARCH ${_match})
|
||||
endif()
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
get_target_property(DEFINES lammps COMPILE_DEFINITIONS)
|
||||
if(BUILD_IS_MULTI_CONFIG)
|
||||
set(LAMMPS_BUILD_TYPE "Multi-Config")
|
||||
else()
|
||||
set(LAMMPS_BUILD_TYPE ${CMAKE_BUILD_TYPE})
|
||||
endif()
|
||||
include(FeatureSummary)
|
||||
feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND)
|
||||
if(GIT_FOUND AND EXISTS ${LAMMPS_DIR}/.git)
|
||||
execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified --always
|
||||
OUTPUT_VARIABLE GIT_DESCRIBE
|
||||
ERROR_QUIET
|
||||
WORKING_DIRECTORY ${LAMMPS_DIR}
|
||||
OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
endif()
|
||||
message(STATUS "<<< Build configuration >>>
|
||||
LAMMPS Version: ${PROJECT_VERSION} ${GIT_DESCRIBE}
|
||||
Operating System: ${CMAKE_SYSTEM_NAME} ${CMAKE_LINUX_DISTRO} ${CMAKE_DISTRO_VERSION}
|
||||
CMake Version: ${CMAKE_VERSION}
|
||||
Build type: ${LAMMPS_BUILD_TYPE}
|
||||
Build type: ${CMAKE_BUILD_TYPE}
|
||||
Install path: ${CMAKE_INSTALL_PREFIX}
|
||||
Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}")
|
||||
if(CMAKE_CROSSCOMPILING)
|
||||
message(STATUS "Cross compiling on ${CMAKE_HOST_SYSTEM}")
|
||||
endif()
|
||||
###############################################################################
|
||||
# Print package summary
|
||||
###############################################################################
|
||||
@ -964,12 +813,8 @@ message(STATUS "<<< Compilers and Flags: >>>
|
||||
-- C++ Compiler: ${CMAKE_CXX_COMPILER}
|
||||
Type: ${CMAKE_CXX_COMPILER_ID}
|
||||
Version: ${CMAKE_CXX_COMPILER_VERSION}
|
||||
C++ Standard: ${CMAKE_CXX_STANDARD}
|
||||
C++ Flags: ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
|
||||
Defines: ${DEFINES}")
|
||||
if(CMAKE_CXX_COMPILER_LAUNCHER)
|
||||
message(STATUS " Launcher: ${CMAKE_CXX_COMPILER_LAUNCHER}")
|
||||
endif()
|
||||
get_target_property(OPTIONS lammps COMPILE_OPTIONS)
|
||||
if(OPTIONS)
|
||||
message(" Options: ${OPTIONS}")
|
||||
@ -988,15 +833,14 @@ if(_index GREATER -1)
|
||||
Type: ${CMAKE_C_COMPILER_ID}
|
||||
Version: ${CMAKE_C_COMPILER_VERSION}
|
||||
C Flags: ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
|
||||
if(CMAKE_C_COMPILER_LAUNCHER)
|
||||
message(STATUS " Launcher: ${CMAKE_C_COMPILER_LAUNCHER}")
|
||||
endif()
|
||||
endif()
|
||||
message(STATUS "<<< Linker flags: >>>")
|
||||
message(STATUS "Executable name: ${LAMMPS_BINARY}")
|
||||
get_target_property(OPTIONS lammps LINK_OPTIONS)
|
||||
if(OPTIONS)
|
||||
message(STATUS "Linker options: ${OPTIONS}")
|
||||
if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
|
||||
get_target_property(OPTIONS lammps LINK_OPTIONS)
|
||||
if(OPTIONS)
|
||||
message(STATUS "Linker options: ${OPTIONS}")
|
||||
endif()
|
||||
endif()
|
||||
if(CMAKE_EXE_LINKER_FLAGS)
|
||||
message(STATUS "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}")
|
||||
@ -1032,43 +876,31 @@ if(PKG_GPU)
|
||||
message(STATUS "GPU precision: ${GPU_PREC}")
|
||||
endif()
|
||||
if(PKG_KOKKOS)
|
||||
message(STATUS "Kokkos Devices: ${KOKKOS_DEVICE}")
|
||||
if(KOKKOS_ARCH)
|
||||
message(STATUS "Kokkos Architecture: ${KOKKOS_ARCH}")
|
||||
endif()
|
||||
message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
|
||||
endif()
|
||||
if(PKG_KSPACE)
|
||||
if (FFT_USE_HEFFTE)
|
||||
message(STATUS "<<< FFT settings >>>
|
||||
-- Primary FFT lib: heFFTe")
|
||||
if (FFT_HEFFTE_BACKEND)
|
||||
message(STATUS "heFFTe backend: ${FFT_HEFFTE_BACKEND}")
|
||||
else()
|
||||
message(STATUS "heFFTe backend: stock (builtin FFT implementation, tested for corrected but not optimized for production)")
|
||||
endif()
|
||||
message(STATUS "Using distributed FFT algorithms from heFTTe")
|
||||
if(FFT_SINGLE)
|
||||
message(STATUS "Using single precision FFTs")
|
||||
else()
|
||||
message(STATUS "Using double precision FFTs")
|
||||
endif()
|
||||
else()
|
||||
message(STATUS "<<< FFT settings >>>
|
||||
message(STATUS "<<< FFT settings >>>
|
||||
-- Primary FFT lib: ${FFT}")
|
||||
if(FFT_SINGLE)
|
||||
message(STATUS "Using single precision FFTs")
|
||||
else()
|
||||
message(STATUS "Using double precision FFTs")
|
||||
endif()
|
||||
if(FFT_FFTW_THREADS OR FFT_MKL_THREADS)
|
||||
message(STATUS "Using threaded FFTs")
|
||||
else()
|
||||
message(STATUS "Using non-threaded FFTs")
|
||||
endif()
|
||||
message(STATUS "Using builtin distributed FFT algorithms")
|
||||
if(FFT_SINGLE)
|
||||
message(STATUS "Using single precision FFTs")
|
||||
else()
|
||||
message(STATUS "Using double precision FFTs")
|
||||
endif()
|
||||
if(FFT_FFTW_THREADS OR FFT_MKL_THREADS)
|
||||
message(STATUS "Using threaded FFTs")
|
||||
else()
|
||||
message(STATUS "Using non-threaded FFTs")
|
||||
endif()
|
||||
if(PKG_KOKKOS)
|
||||
message(STATUS "Kokkos FFT: ${FFT_KOKKOS}")
|
||||
if(Kokkos_ENABLE_CUDA)
|
||||
if(FFT STREQUAL "KISS")
|
||||
message(STATUS "Kokkos FFT: KISS")
|
||||
else()
|
||||
message(STATUS "Kokkos FFT: cuFFT")
|
||||
endif()
|
||||
else()
|
||||
message(STATUS "Kokkos FFT: ${FFT}")
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
if(BUILD_DOC)
|
||||
@ -1077,13 +909,8 @@ endif()
|
||||
if(BUILD_TOOLS)
|
||||
message(STATUS "<<< Building Tools >>>")
|
||||
endif()
|
||||
if(BUILD_LAMMPS_GUI)
|
||||
message(STATUS "<<< Building LAMMPS GUI >>>")
|
||||
if(LAMMPS_GUI_USE_PLUGIN)
|
||||
message(STATUS "Loading LAMMPS library as plugin at run time")
|
||||
else()
|
||||
message(STATUS "Linking LAMMPS library at compile time")
|
||||
endif()
|
||||
if(BUILD_LAMMPS_SHELL)
|
||||
message(STATUS "<<< Building LAMMPS Shell >>>")
|
||||
endif()
|
||||
if(ENABLE_TESTING)
|
||||
message(STATUS "<<< Building Unit Tests >>>")
|
||||
|
||||
@ -1,361 +0,0 @@
|
||||
{
|
||||
"configurations": [
|
||||
{
|
||||
"name": "x64-Debug-MSVC",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Debug",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [ "msvc_x64_x64" ],
|
||||
"variables": [
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Release-MSVC",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Release",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [ "msvc_x64_x64" ],
|
||||
"variables": [
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_LAMMPS_GUI",
|
||||
"value": "False",
|
||||
"type": "BOOL"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Debug-Clang",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Debug",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "",
|
||||
"inheritEnvironments": [ "clang_cl_x64" ],
|
||||
"variables": [
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Release-Clang",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Release",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [ "clang_cl_x64" ],
|
||||
"variables": [
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Debug-IntelLLVM",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Debug",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [],
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-llvm.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
|
||||
"variables": [
|
||||
{
|
||||
"name": "PKG_ELECTRODE",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "FFT",
|
||||
"value": "MKL",
|
||||
"type": "STRING"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Release-IntelLLVM",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Release",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-llvm.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [],
|
||||
"variables": [
|
||||
{
|
||||
"name": "PKG_ELECTRODE",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "FFT",
|
||||
"value": "MKL",
|
||||
"type": "STRING"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Debug-Intel-Classic",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Debug",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-classic.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [],
|
||||
"variables": [
|
||||
{
|
||||
"name": "PKG_ELECTRODE",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "False",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "FFT",
|
||||
"value": "MKL",
|
||||
"type": "STRING"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-Release-Intel-Classic",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Release",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-classic.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [],
|
||||
"variables": [
|
||||
{
|
||||
"name": "PKG_ELECTRODE",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "False",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "FFT",
|
||||
"value": "MKL",
|
||||
"type": "STRING"
|
||||
}
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "x64-GUI-MSVC",
|
||||
"generator": "Ninja",
|
||||
"configurationType": "Release",
|
||||
"buildRoot": "${workspaceRoot}\\build\\${name}",
|
||||
"installRoot": "${workspaceRoot}\\install\\${name}",
|
||||
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -D QT_DIR=C:\\Qt\\5.15.2\\msvc2019_64\\lib\\cmake\\Qt5 -D Qt5_DIR=C:\\Qt\\5.15.2\\msvc2019_64\\lib\\cmake\\Qt5",
|
||||
"buildCommandArgs": "",
|
||||
"ctestCommandArgs": "-V",
|
||||
"inheritEnvironments": [ "msvc_x64_x64" ],
|
||||
"variables": [
|
||||
{
|
||||
"name": "BUILD_SHARED_LIBS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_TOOLS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "LAMMPS_EXCEPTIONS",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "ENABLE_TESTING",
|
||||
"value": "False",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_MPI",
|
||||
"value": "False",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "WITH_PNG",
|
||||
"value": "False",
|
||||
"type": "BOOL"
|
||||
},
|
||||
{
|
||||
"name": "BUILD_LAMMPS_GUI",
|
||||
"value": "True",
|
||||
"type": "BOOL"
|
||||
}
|
||||
]
|
||||
}
|
||||
]
|
||||
}
|
||||
@ -1,11 +1,15 @@
|
||||
# use default (or custom) Python executable, if version is sufficient
|
||||
if(Python_VERSION VERSION_GREATER_EQUAL 3.6)
|
||||
set(Python3_EXECUTABLE ${Python_EXECUTABLE})
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
find_package(PythonInterp 3.5 QUIET) # Deprecated since version 3.12
|
||||
if(PYTHONINTERP_FOUND)
|
||||
set(Python3_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
set(Python3_VERSION ${PYTHON_VERSION_STRING})
|
||||
endif()
|
||||
else()
|
||||
find_package(Python3 COMPONENTS Interpreter QUIET)
|
||||
endif()
|
||||
find_package(Python3 COMPONENTS Interpreter)
|
||||
|
||||
if(Python3_EXECUTABLE)
|
||||
if(Python3_VERSION VERSION_GREATER_EQUAL 3.6)
|
||||
if(Python3_VERSION VERSION_GREATER_EQUAL 3.5)
|
||||
add_custom_target(
|
||||
check-whitespace
|
||||
${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py .
|
||||
|
||||
@ -1,8 +0,0 @@
|
||||
if(NOT DEFINED ROCM_PATH)
|
||||
if(NOT DEFINED ENV{ROCM_PATH})
|
||||
set(ROCM_PATH "/opt/rocm" CACHE PATH "Path to ROCm installation")
|
||||
else()
|
||||
set(ROCM_PATH $ENV{ROCM_PATH} CACHE PATH "Path to ROCm installation")
|
||||
endif()
|
||||
endif()
|
||||
list(APPEND CMAKE_PREFIX_PATH ${ROCM_PATH})
|
||||
@ -4,21 +4,29 @@
|
||||
option(BUILD_DOC "Build LAMMPS HTML documentation" OFF)
|
||||
|
||||
if(BUILD_DOC)
|
||||
option(BUILD_DOC_VENV "Build LAMMPS documentation virtual environment" ON)
|
||||
mark_as_advanced(BUILD_DOC_VENV)
|
||||
# Current Sphinx versions require at least Python 3.8
|
||||
# use default (or custom) Python executable, if version is sufficient
|
||||
if(Python_VERSION VERSION_GREATER_EQUAL 3.8)
|
||||
set(Python3_EXECUTABLE ${Python_EXECUTABLE})
|
||||
# Sphinx 3.x requires at least Python 3.5
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
find_package(PythonInterp 3.5 REQUIRED)
|
||||
set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv -p ${PYTHON_EXECUTABLE})
|
||||
else()
|
||||
find_package(Python3 REQUIRED COMPONENTS Interpreter)
|
||||
if(Python3_VERSION VERSION_LESS 3.5)
|
||||
message(FATAL_ERROR "Python 3.5 and up is required to build the HTML documentation")
|
||||
endif()
|
||||
set(VIRTUALENV ${Python3_EXECUTABLE} -m virtualenv -p ${Python3_EXECUTABLE})
|
||||
endif()
|
||||
find_package(Python3 REQUIRED COMPONENTS Interpreter)
|
||||
if(Python3_VERSION VERSION_LESS 3.8)
|
||||
message(FATAL_ERROR "Python 3.8 and up is required to build the HTML documentation")
|
||||
endif()
|
||||
set(VIRTUALENV ${Python3_EXECUTABLE} -m venv)
|
||||
|
||||
find_package(Doxygen 1.8.10 REQUIRED)
|
||||
file(GLOB DOC_SOURCES CONFIGURE_DEPENDS ${LAMMPS_DOC_DIR}/src/[^.]*.rst)
|
||||
|
||||
file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.rst)
|
||||
|
||||
|
||||
add_custom_command(
|
||||
OUTPUT docenv
|
||||
COMMAND ${VIRTUALENV} docenv
|
||||
)
|
||||
|
||||
set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin)
|
||||
set(DOCENV_REQUIREMENTS_FILE ${LAMMPS_DOC_DIR}/utils/requirements.txt)
|
||||
|
||||
set(SPHINX_CONFIG_DIR ${LAMMPS_DOC_DIR}/utils/sphinx-config)
|
||||
set(SPHINX_CONFIG_FILE_TEMPLATE ${SPHINX_CONFIG_DIR}/conf.py.in)
|
||||
@ -38,55 +46,26 @@ if(BUILD_DOC)
|
||||
# configure paths in conf.py, since relative paths change when file is copied
|
||||
configure_file(${SPHINX_CONFIG_FILE_TEMPLATE} ${DOC_BUILD_CONFIG_FILE})
|
||||
|
||||
if(BUILD_DOC_VENV)
|
||||
add_custom_command(
|
||||
OUTPUT docenv
|
||||
COMMAND ${VIRTUALENV} docenv
|
||||
)
|
||||
|
||||
set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin)
|
||||
set(DOCENV_REQUIREMENTS_FILE ${LAMMPS_DOC_DIR}/utils/requirements.txt)
|
||||
|
||||
add_custom_command(
|
||||
OUTPUT ${DOC_BUILD_DIR}/requirements.txt
|
||||
DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE}
|
||||
COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt
|
||||
COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip
|
||||
COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
|
||||
COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
|
||||
)
|
||||
|
||||
set(DOCENV_DEPS docenv ${DOC_BUILD_DIR}/requirements.txt)
|
||||
if(NOT TARGET Sphinx::sphinx-build)
|
||||
add_executable(Sphinx::sphinx-build IMPORTED GLOBAL)
|
||||
set_target_properties(Sphinx::sphinx-build PROPERTIES IMPORTED_LOCATION "${DOCENV_BINARY_DIR}/sphinx-build")
|
||||
endif()
|
||||
else()
|
||||
find_package(Sphinx)
|
||||
endif()
|
||||
add_custom_command(
|
||||
OUTPUT ${DOC_BUILD_DIR}/requirements.txt
|
||||
DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE}
|
||||
COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt
|
||||
COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip
|
||||
COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
|
||||
COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
|
||||
)
|
||||
|
||||
set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball")
|
||||
set(MATHJAX_MD5 "b81661c6e6ba06278e6ae37b30b0c492" CACHE STRING "MD5 checksum of MathJax tarball")
|
||||
set(MATHJAX_MD5 "d1c98c746888bfd52ca8ebc10704f92f" CACHE STRING "MD5 checksum of MathJax tarball")
|
||||
mark_as_advanced(MATHJAX_URL)
|
||||
GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK)
|
||||
|
||||
# download mathjax distribution and unpack to folder "mathjax"
|
||||
if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5)
|
||||
if(EXISTS ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz)
|
||||
file(MD5 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz)
|
||||
endif()
|
||||
if(NOT "${DL_MD5}" STREQUAL "${MATHJAX_MD5}")
|
||||
file(DOWNLOAD ${MATHJAX_URL} "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" STATUS DL_STATUS SHOW_PROGRESS)
|
||||
file(MD5 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz DL_MD5)
|
||||
if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${MATHJAX_MD5}"))
|
||||
message(WARNING "Download from primary URL ${MATHJAX_URL} failed\nTrying fallback URL ${MATHJAX_FALLBACK}")
|
||||
file(DOWNLOAD ${MATHJAX_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${MATHJAX_MD5} SHOW_PROGRESS)
|
||||
endif()
|
||||
else()
|
||||
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
|
||||
endif()
|
||||
file(DOWNLOAD ${MATHJAX_URL}
|
||||
"${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz"
|
||||
EXPECTED_MD5 ${MATHJAX_MD5})
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
|
||||
file(GLOB MATHJAX_VERSION_DIR CONFIGURE_DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
|
||||
file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax)
|
||||
endif()
|
||||
|
||||
@ -109,9 +88,8 @@ if(BUILD_DOC)
|
||||
endif()
|
||||
add_custom_command(
|
||||
OUTPUT html
|
||||
DEPENDS ${DOC_SOURCES} ${DOCENV_DEPS} ${DOXYGEN_XML_DIR}/index.xml ${BUILD_DOC_CONFIG_FILE}
|
||||
COMMAND ${Python3_EXECUTABLE} ${LAMMPS_DOC_DIR}/utils/make-globbed-tocs.py -d ${LAMMPS_DOC_DIR}/src
|
||||
COMMAND Sphinx::sphinx-build ${SPHINX_EXTRA_OPTS} -b html -c ${DOC_BUILD_DIR} -d ${DOC_BUILD_DIR}/doctrees ${LAMMPS_DOC_DIR}/src ${DOC_BUILD_DIR}/html
|
||||
DEPENDS ${DOC_SOURCES} docenv ${DOC_BUILD_DIR}/requirements.txt ${DOXYGEN_XML_DIR}/index.xml ${BUILD_DOC_CONFIG_FILE}
|
||||
COMMAND ${DOCENV_BINARY_DIR}/sphinx-build ${SPHINX_EXTRA_OPTS} -b html -c ${DOC_BUILD_DIR} -d ${DOC_BUILD_DIR}/doctrees ${LAMMPS_DOC_DIR}/src ${DOC_BUILD_DIR}/html
|
||||
COMMAND ${CMAKE_COMMAND} -E create_symlink Manual.html ${DOC_BUILD_DIR}/html/index.html
|
||||
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src/PDF ${DOC_BUILD_DIR}/html/PDF
|
||||
COMMAND ${CMAKE_COMMAND} -E remove -f ${DOXYGEN_XML_DIR}/run.stamp
|
||||
|
||||
@ -1,47 +0,0 @@
|
||||
# Build a CMake based external library as subdirectory.
|
||||
# The sources will be unpacked to ${CMAKE_BINARY_DIR}/_deps/${target}-src
|
||||
# The binaries will be built in ${CMAKE_BINARY_DIR}/_deps/${target}-build
|
||||
#
|
||||
function(ExternalCMakeProject target url hash basedir cmakedir cmakefile)
|
||||
# change settings locally
|
||||
set(BUILD_SHARED_LIBS OFF)
|
||||
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
|
||||
|
||||
get_filename_component(archive ${url} NAME)
|
||||
file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
|
||||
if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive})
|
||||
file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5)
|
||||
endif()
|
||||
if(NOT "${DL_MD5}" STREQUAL "${hash}")
|
||||
message(STATUS "Downloading ${url}")
|
||||
file(DOWNLOAD ${url} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS)
|
||||
file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5)
|
||||
if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${hash}"))
|
||||
set(${target}_URL ${url})
|
||||
GetFallbackURL(${target}_URL fallback)
|
||||
message(WARNING "Download from primary URL ${url} failed\nTrying fallback URL ${fallback}")
|
||||
file(DOWNLOAD ${fallback} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH MD5=${hash} SHOW_PROGRESS)
|
||||
endif()
|
||||
else()
|
||||
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}")
|
||||
endif()
|
||||
message(STATUS "Unpacking and configuring ${archive}")
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf ${CMAKE_BINARY_DIR}/_deps/${archive}
|
||||
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
|
||||
file(GLOB TARGET_SOURCE "${CMAKE_BINARY_DIR}/_deps/src/${basedir}*")
|
||||
list(LENGTH TARGET_SOURCE _num)
|
||||
if(_num GREATER 1)
|
||||
message(FATAL_ERROR "Inconsistent ${target} library sources. "
|
||||
"Please delete ${CMAKE_BINARY_DIR}/_deps/src and re-run cmake")
|
||||
endif()
|
||||
file(REMOVE_RECURSE ${CMAKE_BINARY_DIR}/_deps/${target}-src)
|
||||
file(RENAME ${TARGET_SOURCE} ${CMAKE_BINARY_DIR}/_deps/${target}-src)
|
||||
if(NOT (cmakefile STREQUAL ""))
|
||||
file(COPY ${cmakefile} DESTINATION ${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}/)
|
||||
get_filename_component(_cmakefile ${cmakefile} NAME)
|
||||
file(RENAME "${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}/${_cmakefile}"
|
||||
"${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}/CMakeLists.txt")
|
||||
endif()
|
||||
add_subdirectory("${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}"
|
||||
"${CMAKE_BINARY_DIR}/_deps/${target}-build" EXCLUDE_FROM_ALL)
|
||||
endfunction(ExternalCMakeProject)
|
||||
@ -1,15 +1,5 @@
|
||||
# Find clang-format
|
||||
find_program(ClangFormat_EXECUTABLE NAMES clang-format
|
||||
clang-format-20.0
|
||||
clang-format-19.0
|
||||
clang-format-18.0
|
||||
clang-format-17.0
|
||||
clang-format-16.0
|
||||
clang-format-15.0
|
||||
clang-format-14.0
|
||||
clang-format-13.0
|
||||
clang-format-12.0
|
||||
clang-format-11.0
|
||||
clang-format-10.0
|
||||
clang-format-9.0
|
||||
clang-format-8.0
|
||||
@ -24,33 +14,19 @@ if(ClangFormat_EXECUTABLE)
|
||||
OUTPUT_VARIABLE clang_format_version
|
||||
ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
|
||||
if(clang_format_version MATCHES "^(Ubuntu |Debian |)clang-format version .*")
|
||||
# Arch Linux output:
|
||||
|
||||
if(clang_format_version MATCHES "^clang-format version .*")
|
||||
# Arch Linux
|
||||
# clang-format version 10.0.0
|
||||
#
|
||||
# Ubuntu 18.04 LTS output:
|
||||
|
||||
# Ubuntu 18.04 LTS Output
|
||||
# clang-format version 6.0.0-1ubuntu2 (tags/RELEASE_600/final)
|
||||
#
|
||||
# Ubuntu 20.04 LTS output:
|
||||
# clang-format version 10.0.0-4ubuntu1
|
||||
#
|
||||
# Ubuntu 22.04 LTS output:
|
||||
# Ubuntu clang-format version 14.0.0-1ubuntu1
|
||||
#
|
||||
# Debian 11 output:
|
||||
# Debian clang-format version 11.0.1-2
|
||||
#
|
||||
# Debian 12 output:
|
||||
# Debian clang-format version 14.0.6
|
||||
#
|
||||
# Fedora 36 output:
|
||||
# clang-format version 14.0.5 (Fedora 14.0.5-1.fc36)
|
||||
string(REGEX REPLACE "^(Ubuntu |Debian |)clang-format version ([0-9.]+).*"
|
||||
"\\2"
|
||||
string(REGEX REPLACE "clang-format version ([0-9.]+).*"
|
||||
"\\1"
|
||||
ClangFormat_VERSION
|
||||
"${clang_format_version}")
|
||||
elseif(clang_format_version MATCHES ".*LLVM version .*")
|
||||
# CentOS 7 output:
|
||||
# CentOS 7 Output
|
||||
# LLVM (http://llvm.org/):
|
||||
# LLVM version 3.4.2
|
||||
# Optimized build.
|
||||
|
||||
@ -7,14 +7,21 @@
|
||||
# adapted from https://github.com/cmarshall108/cython-cmake-example/blob/master/cmake/FindCython.cmake
|
||||
#=============================================================================
|
||||
|
||||
find_package(Python 3.6 COMPONENTS Interpreter QUIET)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
find_package(PythonInterp 3.6 QUIET) # Deprecated since version 3.12
|
||||
if(PYTHONINTERP_FOUND)
|
||||
set(Python3_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
endif()
|
||||
else()
|
||||
find_package(Python3 3.6 COMPONENTS Interpreter QUIET)
|
||||
endif()
|
||||
|
||||
# Use the Cython executable that lives next to the Python executable
|
||||
# if it is a local installation.
|
||||
if(Python_EXECUTABLE)
|
||||
get_filename_component(_python_path ${Python_EXECUTABLE} PATH)
|
||||
if(Python3_EXECUTABLE)
|
||||
get_filename_component(_python_path ${Python3_EXECUTABLE} PATH)
|
||||
find_program(Cythonize_EXECUTABLE
|
||||
NAMES cythonize-${Python_VERSION_MAJOR}.${Python_VERSION_MINOR} cythonize3 cythonize cythonize.bat
|
||||
NAMES cythonize3 cythonize cythonize.bat
|
||||
HINTS ${_python_path})
|
||||
endif()
|
||||
|
||||
|
||||
@ -1,29 +0,0 @@
|
||||
# Find sphinx-build
|
||||
find_program(Sphinx_EXECUTABLE NAMES sphinx-build
|
||||
PATH_SUFFIXES bin
|
||||
DOC "Sphinx documenation build executable")
|
||||
mark_as_advanced(Sphinx_EXECUTABLE)
|
||||
|
||||
if(Sphinx_EXECUTABLE)
|
||||
execute_process(COMMAND ${Sphinx_EXECUTABLE} --version
|
||||
OUTPUT_VARIABLE sphinx_version
|
||||
OUTPUT_STRIP_TRAILING_WHITESPACE
|
||||
RESULT_VARIABLE _sphinx_version_result)
|
||||
|
||||
if(_sphinx_version_result)
|
||||
message(WARNING "Unable to determine sphinx-build verison: ${_sphinx_version_result}")
|
||||
else()
|
||||
string(REGEX REPLACE "sphinx-build ([0-9.]+).*"
|
||||
"\\1"
|
||||
Sphinx_VERSION
|
||||
"${sphinx_version}")
|
||||
endif()
|
||||
|
||||
if(NOT TARGET Sphinx::sphinx-build)
|
||||
add_executable(Sphinx::sphinx-build IMPORTED GLOBAL)
|
||||
set_target_properties(Sphinx::sphinx-build PROPERTIES IMPORTED_LOCATION "${Sphinx_EXECUTABLE}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
find_package_handle_standard_args(Sphinx REQUIRED_VARS Sphinx_EXECUTABLE VERSION_VAR Sphinx_VERSION)
|
||||
@ -21,9 +21,9 @@ if(VORO_FOUND)
|
||||
set(VORO_LIBRARIES ${VORO_LIBRARY})
|
||||
set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR})
|
||||
|
||||
if(NOT TARGET VORO::voro++)
|
||||
add_library(VORO::voro++ UNKNOWN IMPORTED)
|
||||
set_target_properties(VORO::voro++ PROPERTIES
|
||||
if(NOT TARGET VORO::VORO)
|
||||
add_library(VORO::VORO UNKNOWN IMPORTED)
|
||||
set_target_properties(VORO::VORO PROPERTIES
|
||||
IMPORTED_LOCATION "${VORO_LIBRARY}"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${VORO_INCLUDE_DIR}")
|
||||
endif()
|
||||
|
||||
19
cmake/Modules/FindZMQ.cmake
Normal file
19
cmake/Modules/FindZMQ.cmake
Normal file
@ -0,0 +1,19 @@
|
||||
find_path(ZMQ_INCLUDE_DIR zmq.h)
|
||||
find_library(ZMQ_LIBRARY NAMES zmq)
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
find_package_handle_standard_args(ZMQ DEFAULT_MSG ZMQ_LIBRARY ZMQ_INCLUDE_DIR)
|
||||
|
||||
# Copy the results to the output variables and target.
|
||||
if(ZMQ_FOUND)
|
||||
set(ZMQ_LIBRARIES ${ZMQ_LIBRARY})
|
||||
set(ZMQ_INCLUDE_DIRS ${ZMQ_INCLUDE_DIR})
|
||||
|
||||
if(NOT TARGET ZMQ::ZMQ)
|
||||
add_library(ZMQ::ZMQ UNKNOWN IMPORTED)
|
||||
set_target_properties(ZMQ::ZMQ PROPERTIES
|
||||
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
|
||||
IMPORTED_LOCATION "${ZMQ_LIBRARY}"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${ZMQ_INCLUDE_DIR}")
|
||||
endif()
|
||||
endif()
|
||||
81
cmake/Modules/GTest.cmake
Normal file
81
cmake/Modules/GTest.cmake
Normal file
@ -0,0 +1,81 @@
|
||||
message(STATUS "Downloading and building Google Test library")
|
||||
|
||||
if(CMAKE_BUILD_TYPE STREQUAL "Debug")
|
||||
set(GTEST_LIB_POSTFIX d)
|
||||
else()
|
||||
set(GTEST_LIB_POSTFIX)
|
||||
endif()
|
||||
|
||||
include(ExternalProject)
|
||||
set(GTEST_URL "https://github.com/google/googletest/archive/release-1.10.0.tar.gz" CACHE STRING "URL for GTest tarball")
|
||||
set(GTEST_MD5 "ecd1fa65e7de707cd5c00bdac56022cd" CACHE STRING "MD5 checksum of GTest tarball")
|
||||
mark_as_advanced(GTEST_URL)
|
||||
mark_as_advanced(GTEST_MD5)
|
||||
ExternalProject_Add(googletest
|
||||
URL ${GTEST_URL}
|
||||
URL_MD5 ${GTEST_MD5}
|
||||
SOURCE_DIR "${CMAKE_BINARY_DIR}/gtest-src"
|
||||
BINARY_DIR "${CMAKE_BINARY_DIR}/gtest-build"
|
||||
CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_GTEST_OPTS}
|
||||
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
|
||||
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
|
||||
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
BUILD_BYPRODUCTS <BINARY_DIR>/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
<BINARY_DIR>/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
<BINARY_DIR>/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
<BINARY_DIR>/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
LOG_DOWNLOAD ON
|
||||
LOG_CONFIGURE ON
|
||||
LOG_BUILD ON
|
||||
INSTALL_COMMAND ""
|
||||
TEST_COMMAND "")
|
||||
|
||||
ExternalProject_Get_Property(googletest SOURCE_DIR)
|
||||
set(GTEST_INCLUDE_DIR ${SOURCE_DIR}/googletest/include)
|
||||
set(GMOCK_INCLUDE_DIR ${SOURCE_DIR}/googlemock/include)
|
||||
|
||||
# workaround for CMake 3.10 on ubuntu 18.04
|
||||
file(MAKE_DIRECTORY ${GTEST_INCLUDE_DIR})
|
||||
file(MAKE_DIRECTORY ${GMOCK_INCLUDE_DIR})
|
||||
|
||||
ExternalProject_Get_Property(googletest BINARY_DIR)
|
||||
set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
|
||||
set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
|
||||
set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
|
||||
set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
|
||||
|
||||
# Prevent GoogleTest from overriding our compiler/linker options
|
||||
# when building with Visual Studio
|
||||
set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
|
||||
|
||||
find_package(Threads QUIET)
|
||||
|
||||
add_library(GTest::GTest UNKNOWN IMPORTED)
|
||||
set_target_properties(GTest::GTest PROPERTIES
|
||||
IMPORTED_LOCATION ${GTEST_LIBRARY_PATH}
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${GTEST_INCLUDE_DIR}
|
||||
INTERFACE_LINK_LIBRARIES "${CMAKE_THREAD_LIBS_INIT}")
|
||||
add_dependencies(GTest::GTest googletest)
|
||||
|
||||
add_library(GTest::GMock UNKNOWN IMPORTED)
|
||||
set_target_properties(GTest::GMock PROPERTIES
|
||||
IMPORTED_LOCATION ${GMOCK_LIBRARY_PATH}
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${GMOCK_INCLUDE_DIR}
|
||||
INTERFACE_LINK_LIBRARIES "${CMAKE_THREAD_LIBS_INIT}")
|
||||
add_dependencies(GTest::GMock googletest)
|
||||
|
||||
add_library(GTest::GTestMain UNKNOWN IMPORTED)
|
||||
set_target_properties(GTest::GTestMain PROPERTIES
|
||||
IMPORTED_LOCATION ${GTEST_MAIN_LIBRARY_PATH}
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${GTEST_INCLUDE_DIR}
|
||||
INTERFACE_LINK_LIBRARIES "${CMAKE_THREAD_LIBS_INIT}")
|
||||
add_dependencies(GTest::GTestMain googletest)
|
||||
|
||||
add_library(GTest::GMockMain UNKNOWN IMPORTED)
|
||||
set_target_properties(GTest::GMockMain PROPERTIES
|
||||
IMPORTED_LOCATION ${GMOCK_MAIN_LIBRARY_PATH}
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${GMOCK_INCLUDE_DIR}
|
||||
INTERFACE_LINK_LIBRARIES "${CMAKE_THREAD_LIBS_INIT}")
|
||||
add_dependencies(GTest::GMockMain googletest)
|
||||
@ -1,250 +0,0 @@
|
||||
# CMake script code to define LAMMPS settings required for building LAMMPS plugins
|
||||
|
||||
# enforce out-of-source build
|
||||
if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
|
||||
message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
|
||||
"Please remove CMakeCache.txt and CMakeFiles first.")
|
||||
endif()
|
||||
|
||||
set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty"
|
||||
CACHE STRING "URL for thirdparty package downloads")
|
||||
|
||||
# global LAMMPS/plugin build settings
|
||||
set(LAMMPS_SOURCE_DIR "" CACHE PATH "Location of LAMMPS sources folder")
|
||||
if(NOT LAMMPS_SOURCE_DIR)
|
||||
message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR")
|
||||
endif()
|
||||
|
||||
# by default, install into $HOME/.local (not /usr/local),
|
||||
# so that no root access (and sudo) is needed
|
||||
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
|
||||
set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
|
||||
endif()
|
||||
|
||||
# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
|
||||
# and prints lots of pointless warnings about "unsafe" functions
|
||||
if(MSVC)
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
|
||||
add_compile_options(/Zc:__cplusplus)
|
||||
add_compile_options(/wd4244)
|
||||
add_compile_options(/wd4267)
|
||||
add_compile_options(/wd4250)
|
||||
add_compile_options(/EHsc)
|
||||
endif()
|
||||
add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
|
||||
endif()
|
||||
|
||||
# C++11 is required
|
||||
set(CMAKE_CXX_STANDARD 11)
|
||||
set(CMAKE_CXX_STANDARD_REQUIRED ON)
|
||||
|
||||
# Need -restrict with Intel compilers
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
|
||||
endif()
|
||||
set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)
|
||||
|
||||
#######
|
||||
# helper functions from LAMMPSUtils.cmake
|
||||
function(validate_option name values)
|
||||
string(TOLOWER ${${name}} needle_lower)
|
||||
string(TOUPPER ${${name}} needle_upper)
|
||||
list(FIND ${values} ${needle_lower} IDX_LOWER)
|
||||
list(FIND ${values} ${needle_upper} IDX_UPPER)
|
||||
if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
|
||||
list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
|
||||
message(FATAL_ERROR "\n########################################################################\n"
|
||||
"Invalid value '${${name}}' for option ${name}\n"
|
||||
"\n"
|
||||
"Possible values are:\n"
|
||||
"${POSSIBLE_VALUE_LIST}"
|
||||
"########################################################################")
|
||||
endif()
|
||||
endfunction(validate_option)
|
||||
|
||||
# helper function for getting the most recently modified file or folder from a glob pattern
|
||||
function(get_newest_file path variable)
|
||||
file(GLOB _dirs CONFIGURE_DEPENDS ${path})
|
||||
set(_besttime 2000-01-01T00:00:00)
|
||||
set(_bestfile "<unknown>")
|
||||
foreach(_dir ${_dirs})
|
||||
file(TIMESTAMP ${_dir} _newtime)
|
||||
if(_newtime IS_NEWER_THAN _besttime)
|
||||
set(_bestfile ${_dir})
|
||||
set(_besttime ${_newtime})
|
||||
endif()
|
||||
endforeach()
|
||||
if(_bestfile STREQUAL "<unknown>")
|
||||
message(FATAL_ERROR "Could not find valid path at: ${path}")
|
||||
endif()
|
||||
set(${variable} ${_bestfile} PARENT_SCOPE)
|
||||
endfunction()
|
||||
|
||||
# get LAMMPS version date
|
||||
function(get_lammps_version version_header variable)
|
||||
file(STRINGS ${version_header} line REGEX LAMMPS_VERSION)
|
||||
string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1\\2\\3" date "${line}")
|
||||
set(${variable} "${date}" PARENT_SCOPE)
|
||||
endfunction()
|
||||
|
||||
# determine canonical URL for downloading backup copy from download.lammps.org/thirdparty
|
||||
function(GetFallbackURL input output)
|
||||
string(REPLACE "_URL" "" _tmp ${input})
|
||||
string(TOLOWER ${_tmp} libname)
|
||||
string(REGEX REPLACE "^https://.*/([^/]+gz)" "${LAMMPS_THIRDPARTY_URL}/${libname}-\\1" newurl "${${input}}")
|
||||
if ("${newurl}" STREQUAL "${${input}}")
|
||||
set(${output} "" PARENT_SCOPE)
|
||||
else()
|
||||
set(${output} ${newurl} PARENT_SCOPE)
|
||||
endif()
|
||||
endfunction(GetFallbackURL)
|
||||
|
||||
#################################################################################
|
||||
# LAMMPS C++ interface. We only need the header related parts except on windows.
|
||||
add_library(lammps INTERFACE)
|
||||
target_include_directories(lammps INTERFACE ${LAMMPS_SOURCE_DIR})
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
|
||||
target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
|
||||
endif()
|
||||
|
||||
################################################################################
|
||||
# MPI configuration
|
||||
if(NOT CMAKE_CROSSCOMPILING)
|
||||
set(MPI_CXX_SKIP_MPICXX TRUE)
|
||||
find_package(MPI QUIET)
|
||||
option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
|
||||
else()
|
||||
option(BUILD_MPI "Build MPI version" OFF)
|
||||
endif()
|
||||
|
||||
if(BUILD_MPI)
|
||||
# do not include the (obsolete) MPI C++ bindings which makes
|
||||
# for leaner object files and avoids namespace conflicts
|
||||
set(MPI_CXX_SKIP_MPICXX TRUE)
|
||||
# We use a non-standard procedure to cross-compile with MPI on Windows
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
|
||||
# Download and configure MinGW compatible MPICH development files for Windows
|
||||
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
|
||||
if(USE_MSMPI)
|
||||
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
|
||||
else()
|
||||
message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
|
||||
else()
|
||||
# Download and configure custom MPICH files for Windows
|
||||
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
else()
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
endif()
|
||||
else()
|
||||
find_package(MPI REQUIRED)
|
||||
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
|
||||
if(LAMMPS_LONGLONG_TO_LONG)
|
||||
target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
|
||||
endif()
|
||||
endif()
|
||||
target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
|
||||
else()
|
||||
add_library(mpi_stubs INTERFACE)
|
||||
target_include_directories(mpi_stubs INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
|
||||
target_link_libraries(lammps INTERFACE mpi_stubs)
|
||||
endif()
|
||||
|
||||
################################################################################
|
||||
# detect if we may enable OpenMP support by default
|
||||
set(BUILD_OMP_DEFAULT OFF)
|
||||
find_package(OpenMP QUIET)
|
||||
if(OpenMP_FOUND)
|
||||
check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
|
||||
if(HAVE_OMP_H_INCLUDE)
|
||||
set(BUILD_OMP_DEFAULT ON)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
|
||||
|
||||
if(BUILD_OMP)
|
||||
find_package(OpenMP REQUIRED)
|
||||
check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
|
||||
if(NOT HAVE_OMP_H_INCLUDE)
|
||||
message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
|
||||
endif()
|
||||
|
||||
if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
|
||||
(CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
|
||||
((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
|
||||
((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
|
||||
# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
|
||||
# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
|
||||
target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
|
||||
else()
|
||||
target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
|
||||
endif()
|
||||
target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
|
||||
endif()
|
||||
|
||||
################
|
||||
# integer size selection
|
||||
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
|
||||
set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
|
||||
set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
|
||||
validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
|
||||
string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
|
||||
target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
|
||||
@ -24,47 +24,8 @@ function(validate_option name values)
|
||||
endif()
|
||||
endfunction(validate_option)
|
||||
|
||||
# helper function to check for usable omp.h header
|
||||
function(check_omp_h_include)
|
||||
find_package(OpenMP COMPONENTS CXX QUIET)
|
||||
if(OpenMP_CXX_FOUND)
|
||||
set(CMAKE_REQUIRED_FLAGS ${OpenMP_CXX_FLAGS})
|
||||
set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS})
|
||||
set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS})
|
||||
set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES})
|
||||
# there are all kinds of problems with finding omp.h
|
||||
# for Clang and derived compilers so we pretend it is there.
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
|
||||
set(_have_omp_h TRUE)
|
||||
else()
|
||||
check_include_file_cxx(omp.h _have_omp_h)
|
||||
endif()
|
||||
else()
|
||||
set(_have_omp_h FALSE)
|
||||
endif()
|
||||
set(HAVE_OMP_H_INCLUDE ${_have_omp_h} PARENT_SCOPE)
|
||||
endfunction()
|
||||
|
||||
# helper function for getting the most recently modified file or folder from a glob pattern
|
||||
function(get_newest_file path variable)
|
||||
file(GLOB _dirs CONFIGURE_DEPENDS ${path})
|
||||
set(_besttime 2000-01-01T00:00:00)
|
||||
set(_bestfile "<unknown>")
|
||||
foreach(_dir ${_dirs})
|
||||
file(TIMESTAMP ${_dir} _newtime)
|
||||
if(_newtime IS_NEWER_THAN _besttime)
|
||||
set(_bestfile ${_dir})
|
||||
set(_besttime ${_newtime})
|
||||
endif()
|
||||
endforeach()
|
||||
if(_bestfile STREQUAL "<unknown>")
|
||||
message(FATAL_ERROR "Could not find valid path at: ${path}")
|
||||
endif()
|
||||
set(${variable} ${_bestfile} PARENT_SCOPE)
|
||||
endfunction()
|
||||
|
||||
function(get_lammps_version version_header variable)
|
||||
file(STRINGS ${version_header} line REGEX LAMMPS_VERSION)
|
||||
file(READ ${version_header} line)
|
||||
set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec)
|
||||
string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}")
|
||||
string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}")
|
||||
@ -86,34 +47,27 @@ endfunction()
|
||||
|
||||
function(check_for_autogen_files source_dir)
|
||||
message(STATUS "Running check for auto-generated files from make-based build system")
|
||||
file(GLOB SRC_AUTOGEN_FILES CONFIGURE_DEPENDS ${source_dir}/style_*.h)
|
||||
file(GLOB SRC_AUTOGEN_PACKAGES CONFIGURE_DEPENDS ${source_dir}/packages_*.h)
|
||||
file(GLOB SRC_AUTOGEN_FILES ${source_dir}/style_*.h)
|
||||
file(GLOB SRC_AUTOGEN_PACKAGES ${source_dir}/packages_*.h)
|
||||
list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/lmpinstalledpkgs.h ${source_dir}/lmpgitversion.h)
|
||||
list(APPEND SRC_AUTOGEN_FILES ${source_dir}/mliap_model_python_couple.h ${source_dir}/mliap_model_python_couple.cpp)
|
||||
list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/mliap_model_python_couple.h ${source_dir}/mliap_model_python_couple.cpp)
|
||||
foreach(_SRC ${SRC_AUTOGEN_FILES})
|
||||
get_filename_component(FILENAME "${_SRC}" NAME)
|
||||
if(EXISTS ${source_dir}/${FILENAME})
|
||||
message(FATAL_ERROR "\n########################################################################\n"
|
||||
"Found header file ${source_dir}/${FILENAME} generated by the make-based build system\n"
|
||||
"\n"
|
||||
"Please run\n"
|
||||
"make -C ${source_dir} purge\n"
|
||||
"to remove\n"
|
||||
"########################################################################")
|
||||
"Found header file(s) generated by the make-based build system\n"
|
||||
"\n"
|
||||
"Please run\n"
|
||||
"make -C ${source_dir} purge\n"
|
||||
"to remove\n"
|
||||
"########################################################################")
|
||||
endif()
|
||||
endforeach()
|
||||
endfunction()
|
||||
|
||||
macro(pkg_depends PKG1 PKG2)
|
||||
if(DEFINED BUILD_${PKG2})
|
||||
if(PKG_${PKG1} AND NOT BUILD_${PKG2})
|
||||
message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be built with -D BUILD_${PKG2}=ON")
|
||||
endif()
|
||||
elseif(DEFINED PKG_${PKG2})
|
||||
if(PKG_${PKG1} AND NOT PKG_${PKG2})
|
||||
message(WARNING "The ${PKG1} package depends on the ${PKG2} package. Enabling it.")
|
||||
set(PKG_${PKG2} ON CACHE BOOL "" FORCE)
|
||||
endif()
|
||||
if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
|
||||
message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be build with the ${PKG2} package")
|
||||
endif()
|
||||
endmacro()
|
||||
|
||||
@ -131,48 +85,32 @@ endfunction(GenerateBinaryHeader)
|
||||
|
||||
# fetch missing potential files
|
||||
function(FetchPotentials pkgfolder potfolder)
|
||||
if(DOWNLOAD_POTENTIALS)
|
||||
if(EXISTS "${pkgfolder}/potentials.txt")
|
||||
file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].")
|
||||
foreach(line ${linelist})
|
||||
string(FIND ${line} " " blank)
|
||||
math(EXPR plusone "${blank}+1")
|
||||
string(SUBSTRING ${line} 0 ${blank} pot)
|
||||
string(SUBSTRING ${line} ${plusone} -1 sum)
|
||||
if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
|
||||
file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
|
||||
endif()
|
||||
if(NOT sum STREQUAL oldsum)
|
||||
message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
|
||||
string(RANDOM LENGTH 10 TMP_EXT)
|
||||
file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
|
||||
EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
|
||||
file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
|
||||
file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
|
||||
endif()
|
||||
endforeach()
|
||||
endif()
|
||||
if (EXISTS "${pkgfolder}/potentials.txt")
|
||||
file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].")
|
||||
foreach(line ${linelist})
|
||||
string(FIND ${line} " " blank)
|
||||
math(EXPR plusone "${blank}+1")
|
||||
string(SUBSTRING ${line} 0 ${blank} pot)
|
||||
string(SUBSTRING ${line} ${plusone} -1 sum)
|
||||
if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot})
|
||||
file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
|
||||
endif()
|
||||
if(NOT sum STREQUAL oldsum)
|
||||
message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
|
||||
file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
|
||||
EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
|
||||
file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR})
|
||||
endif()
|
||||
endforeach()
|
||||
endif()
|
||||
endfunction(FetchPotentials)
|
||||
|
||||
# set CMAKE_LINUX_DISTRO and CMAKE_DISTRO_VERSION on Linux
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release))
|
||||
file(STRINGS /etc/os-release distro REGEX "^NAME=")
|
||||
string(REGEX REPLACE "NAME=\"?([^ ]+).*\"?" "\\1" distro "${distro}")
|
||||
string(REGEX REPLACE "NAME=\"?([^\"]*)\"?" "\\1" distro "${distro}")
|
||||
file(STRINGS /etc/os-release disversion REGEX "^VERSION_ID=")
|
||||
string(REGEX REPLACE "VERSION_ID=\"?([^\"]*)\"?" "\\1" disversion "${disversion}")
|
||||
set(CMAKE_LINUX_DISTRO ${distro})
|
||||
set(CMAKE_DISTRO_VERSION ${disversion})
|
||||
endif()
|
||||
|
||||
# determine canonical URL for downloading backup copy from download.lammps.org/thirdparty
|
||||
function(GetFallbackURL input output)
|
||||
string(REPLACE "_URL" "" _tmp ${input})
|
||||
string(TOLOWER ${_tmp} libname)
|
||||
string(REGEX REPLACE "^https://.*/([^/]+gz)" "${LAMMPS_THIRDPARTY_URL}/${libname}-\\1" newurl "${${input}}")
|
||||
if ("${newurl}" STREQUAL "${${input}}")
|
||||
set(${output} "" PARENT_SCOPE)
|
||||
else()
|
||||
set(${output} ${newurl} PARENT_SCOPE)
|
||||
endif()
|
||||
endfunction(GetFallbackURL)
|
||||
|
||||
@ -1,74 +1,39 @@
|
||||
# Download and configure MinGW compatible MPICH development files for Windows
|
||||
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
|
||||
# Download and configure custom MPICH files for Windows
|
||||
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
|
||||
|
||||
if(USE_MSMPI)
|
||||
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
|
||||
else()
|
||||
message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
else()
|
||||
message(STATUS "Downloading and configuring MPICH2-1.4.1 for Windows cross-compilation")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
else()
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
|
||||
@ -1,10 +1,50 @@
|
||||
message(STATUS "Downloading and building OpenCL loader library")
|
||||
set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.05.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
|
||||
set(OPENCL_LOADER_MD5 "e7796826b21c059224fabe997e0f2075" CACHE STRING "MD5 checksum of OpenCL loader tarball")
|
||||
set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2021.09.18.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
|
||||
set(OPENCL_LOADER_MD5 "3b3882627964bd02e5c3b02065daac3c" CACHE STRING "MD5 checksum of OpenCL loader tarball")
|
||||
mark_as_advanced(OPENCL_LOADER_URL)
|
||||
mark_as_advanced(OPENCL_LOADER_MD5)
|
||||
|
||||
set(INSTALL_LIBOPENCL OFF CACHE BOOL "" FORCE)
|
||||
include(ExternalCMakeProject)
|
||||
ExternalCMakeProject(opencl_loader ${OPENCL_LOADER_URL} ${OPENCL_LOADER_MD5} opencl-loader . "")
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(opencl_loader
|
||||
URL ${OPENCL_LOADER_URL}
|
||||
URL_MD5 ${OPENCL_LOADER_MD5}
|
||||
SOURCE_DIR "${CMAKE_BINARY_DIR}/opencl_loader-src"
|
||||
BINARY_DIR "${CMAKE_BINARY_DIR}/opencl_loader-build"
|
||||
CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS}
|
||||
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
|
||||
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
|
||||
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
BUILD_BYPRODUCTS <BINARY_DIR>/libOpenCL${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
LOG_DOWNLOAD ON
|
||||
LOG_CONFIGURE ON
|
||||
LOG_BUILD ON
|
||||
INSTALL_COMMAND ""
|
||||
TEST_COMMAND "")
|
||||
|
||||
ExternalProject_Get_Property(opencl_loader SOURCE_DIR)
|
||||
set(OPENCL_LOADER_INCLUDE_DIR ${SOURCE_DIR}/inc)
|
||||
|
||||
# workaround for CMake 3.10 on ubuntu 18.04
|
||||
file(MAKE_DIRECTORY ${OPENCL_LOADER_INCLUDE_DIR})
|
||||
|
||||
ExternalProject_Get_Property(opencl_loader BINARY_DIR)
|
||||
set(OPENCL_LOADER_LIBRARY_PATH "${BINARY_DIR}/libOpenCL${CMAKE_STATIC_LIBRARY_SUFFIX}")
|
||||
|
||||
find_package(Threads QUIET)
|
||||
if(NOT WIN32)
|
||||
set(OPENCL_LOADER_DEP_LIBS "Threads::Threads;${CMAKE_DL_LIBS}")
|
||||
else()
|
||||
set(OPENCL_LOADER_DEP_LIBS "cfgmgr32;runtimeobject")
|
||||
endif()
|
||||
|
||||
add_library(OpenCL::OpenCL UNKNOWN IMPORTED)
|
||||
add_dependencies(OpenCL::OpenCL opencl_loader)
|
||||
|
||||
set_target_properties(OpenCL::OpenCL PROPERTIES
|
||||
IMPORTED_LOCATION ${OPENCL_LOADER_LIBRARY_PATH}
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${OPENCL_LOADER_INCLUDE_DIR}
|
||||
INTERFACE_LINK_LIBRARIES "${OPENCL_LOADER_DEP_LIBS}")
|
||||
|
||||
|
||||
|
||||
@ -1,41 +1,39 @@
|
||||
set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
|
||||
|
||||
file(GLOB COLVARS_SOURCES CONFIGURE_DEPENDS ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
|
||||
file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
|
||||
|
||||
option(COLVARS_DEBUG "Enable debugging messages for Colvars (quite verbose)" OFF)
|
||||
option(COLVARS_DEBUG "Debugging messages for Colvars (quite verbose)" OFF)
|
||||
|
||||
option(COLVARS_LEPTON "Use the Lepton library for custom expressions" ON)
|
||||
# Build Lepton by default
|
||||
option(COLVARS_LEPTON "Build and link the Lepton library" ON)
|
||||
|
||||
if(COLVARS_LEPTON)
|
||||
if(NOT LEPTON_SOURCE_DIR)
|
||||
include(Packages/LEPTON)
|
||||
endif()
|
||||
set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
|
||||
file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
|
||||
add_library(lepton STATIC ${LEPTON_SOURCES})
|
||||
# Change the define below to LEPTON_BUILDING_SHARED_LIBRARY when linking Lepton as a DLL with MSVC
|
||||
target_compile_definitions(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY)
|
||||
set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE})
|
||||
target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
|
||||
endif()
|
||||
|
||||
add_library(colvars STATIC ${COLVARS_SOURCES})
|
||||
target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
|
||||
separate_arguments(CMAKE_TUNE_FLAGS)
|
||||
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
|
||||
target_compile_options(colvars PRIVATE ${_FLAG})
|
||||
endforeach()
|
||||
set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
|
||||
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
|
||||
# The line below is needed to locate math_eigen_impl.h
|
||||
target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR})
|
||||
target_link_libraries(lammps PRIVATE colvars)
|
||||
|
||||
if(BUILD_OMP)
|
||||
# Enable OpenMP for Colvars as well
|
||||
target_compile_options(colvars PRIVATE ${OpenMP_CXX_FLAGS})
|
||||
target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX)
|
||||
endif()
|
||||
|
||||
if(COLVARS_DEBUG)
|
||||
# Need to export the define publicly to be valid in interface code
|
||||
# Need to export the macro publicly to also affect the proxy
|
||||
target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG)
|
||||
endif()
|
||||
|
||||
if(COLVARS_LEPTON)
|
||||
target_link_libraries(lammps PRIVATE lepton)
|
||||
target_compile_definitions(colvars PRIVATE -DLEPTON)
|
||||
target_link_libraries(colvars PUBLIC lepton)
|
||||
# Disable the line below when linking Lepton as a DLL with MSVC
|
||||
target_compile_definitions(colvars PRIVATE -DLEPTON_USE_STATIC_LIBRARIES)
|
||||
target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)
|
||||
endif()
|
||||
|
||||
@ -1,16 +1,10 @@
|
||||
find_package(ZLIB)
|
||||
if(NOT ZLIB_FOUND)
|
||||
message(WARNING "No Zlib development support found. Disabling COMPRESS package...")
|
||||
set(PKG_COMPRESS OFF CACHE BOOL "" FORCE)
|
||||
return()
|
||||
endif()
|
||||
find_package(ZLIB REQUIRED)
|
||||
target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
|
||||
|
||||
find_package(PkgConfig QUIET)
|
||||
if(PkgConfig_FOUND)
|
||||
pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)
|
||||
if(Zstd_FOUND)
|
||||
find_package(PkgConfig REQUIRED)
|
||||
pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)
|
||||
|
||||
if(Zstd_FOUND)
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_ZSTD)
|
||||
target_link_libraries(lammps PRIVATE PkgConfig::Zstd)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
@ -1,9 +0,0 @@
|
||||
# pair style dpd/coul/slater/long may only be installed if also KSPACE is installed
|
||||
if(NOT PKG_KSPACE)
|
||||
get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR)
|
||||
list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.h)
|
||||
set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}")
|
||||
get_target_property(LAMMPS_SOURCES lammps SOURCES)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.cpp)
|
||||
set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}")
|
||||
endif()
|
||||
@ -1,10 +0,0 @@
|
||||
# the geturl command needs libcurl
|
||||
|
||||
find_package(CURL QUIET COMPONENTS HTTP HTTPS)
|
||||
option(WITH_CURL "Enable libcurl support" ${CURL_FOUND})
|
||||
if(WITH_CURL)
|
||||
find_package(CURL REQUIRED COMPONENTS HTTP HTTPS)
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL)
|
||||
target_link_libraries(lammps PRIVATE CURL::libcurl)
|
||||
endif()
|
||||
|
||||
@ -1,10 +1,3 @@
|
||||
|
||||
# Silence CMake warnings about FindCUDA being obsolete.
|
||||
# We may need to eventually rewrite this section to use enable_language(CUDA)
|
||||
if(POLICY CMP0146)
|
||||
cmake_policy(SET CMP0146 OLD)
|
||||
endif()
|
||||
|
||||
set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
|
||||
set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
|
||||
${GPU_SOURCES_DIR}/fix_gpu.h
|
||||
@ -33,32 +26,11 @@ elseif(GPU_PREC STREQUAL "SINGLE")
|
||||
set(GPU_PREC_SETTING "SINGLE_SINGLE")
|
||||
endif()
|
||||
|
||||
option(GPU_DEBUG "Enable debugging code of the GPU package" OFF)
|
||||
mark_as_advanced(GPU_DEBUG)
|
||||
|
||||
if(PKG_AMOEBA AND FFT_SINGLE)
|
||||
message(FATAL_ERROR "GPU acceleration of AMOEBA is not (yet) compatible with single precision FFT")
|
||||
endif()
|
||||
|
||||
if (PKG_AMOEBA)
|
||||
list(APPEND GPU_SOURCES
|
||||
${GPU_SOURCES_DIR}/amoeba_convolution_gpu.h
|
||||
${GPU_SOURCES_DIR}/amoeba_convolution_gpu.cpp)
|
||||
endif()
|
||||
|
||||
file(GLOB GPU_LIB_SOURCES CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
|
||||
file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
|
||||
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
|
||||
if(GPU_API STREQUAL "CUDA")
|
||||
find_package(CUDA QUIET)
|
||||
# augment search path for CUDA toolkit libraries to include the stub versions. Needed to find libcuda.so on machines without a CUDA driver installation
|
||||
if(CUDA_FOUND)
|
||||
set(CMAKE_LIBRARY_PATH "${CUDA_TOOLKIT_ROOT_DIR}/lib64/stubs;${CUDA_TOOLKIT_ROOT_DIR}/lib/stubs;${CUDA_TOOLKIT_ROOT_DIR}/lib64;${CUDA_TOOLKIT_ROOT_DIR}/lib;${CMAKE_LIBRARY_PATH}")
|
||||
find_package(CUDA REQUIRED)
|
||||
else()
|
||||
message(FATAL_ERROR "CUDA Toolkit not found")
|
||||
endif()
|
||||
|
||||
find_package(CUDA REQUIRED)
|
||||
find_program(BIN2C bin2c)
|
||||
if(NOT BIN2C)
|
||||
message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
|
||||
@ -67,17 +39,15 @@ if(GPU_API STREQUAL "CUDA")
|
||||
option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
|
||||
if(CUDA_MPS_SUPPORT)
|
||||
if(CUDPP_OPT)
|
||||
message(FATAL_ERROR "Must use -DCUDPP_OPT=OFF with -DCUDA_MPS_SUPPORT=ON")
|
||||
message(FATAL_ERROR "Must use -DCUDPP_OPT=OFF with -DGPU_CUDA_MPS_SUPPORT=ON")
|
||||
endif()
|
||||
set(GPU_CUDA_MPS_FLAGS "-DCUDA_MPS_SUPPORT")
|
||||
set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
|
||||
endif()
|
||||
option(CUDA_BUILD_MULTIARCH "Enable building CUDA kernels for all supported GPU architectures" ON)
|
||||
mark_as_advanced(GPU_BUILD_MULTIARCH)
|
||||
|
||||
set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
|
||||
|
||||
# ensure that no *cubin.h files exist from a compile in the lib/gpu folder
|
||||
file(GLOB GPU_LIB_OLD_CUBIN_HEADERS CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
|
||||
file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
|
||||
if(GPU_LIB_OLD_CUBIN_HEADERS)
|
||||
message(FATAL_ERROR "########################################################################\n"
|
||||
"Found file(s) generated by the make-based build system in lib/gpu\n"
|
||||
@ -87,81 +57,68 @@ if(GPU_API STREQUAL "CUDA")
|
||||
"########################################################################")
|
||||
endif()
|
||||
|
||||
file(GLOB GPU_LIB_CU CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
|
||||
|
||||
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
|
||||
if(CUDPP_OPT)
|
||||
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
|
||||
file(GLOB GPU_LIB_CUDPP_SOURCES CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
|
||||
file(GLOB GPU_LIB_CUDPP_CU CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
|
||||
file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
|
||||
endif()
|
||||
|
||||
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
|
||||
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
|
||||
set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH}")
|
||||
|
||||
if(CUDA_BUILD_MULTIARCH)
|
||||
# apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0
|
||||
# only the Kepler achitecture and beyond is supported
|
||||
# comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
|
||||
if(CUDA_VERSION VERSION_LESS 8.0)
|
||||
message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
|
||||
elseif(CUDA_VERSION VERSION_GREATER_EQUAL "13.0")
|
||||
message(WARNING "Untested CUDA Toolkit version ${CUDA_VERSION}. Use at your own risk")
|
||||
set(GPU_CUDA_GENCODE "-arch=all")
|
||||
elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
set(GPU_CUDA_GENCODE "-arch=all")
|
||||
else()
|
||||
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ")
|
||||
endif()
|
||||
# Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
|
||||
endif()
|
||||
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
|
||||
endif()
|
||||
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
|
||||
endif()
|
||||
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
|
||||
endif()
|
||||
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
|
||||
endif()
|
||||
# Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# apply the following to build "fat" CUDA binaries only for known CUDA toolkits
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
message(WARNING "Untested CUDA Toolkit version. Use at your own risk")
|
||||
else()
|
||||
# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0"))
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20] ")
|
||||
endif()
|
||||
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ")
|
||||
endif()
|
||||
# Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
|
||||
endif()
|
||||
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
|
||||
endif()
|
||||
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
|
||||
endif()
|
||||
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
|
||||
endif()
|
||||
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
|
||||
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -allow-unsupported-compiler -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES})
|
||||
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES})
|
||||
|
||||
cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
|
||||
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -allow-unsupported-compiler -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES})
|
||||
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES})
|
||||
|
||||
foreach(CU_OBJ ${GPU_GEN_OBJS})
|
||||
get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
|
||||
@ -177,17 +134,14 @@ if(GPU_API STREQUAL "CUDA")
|
||||
add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
|
||||
target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
||||
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_CUDA -D_${GPU_PREC_SETTING} ${GPU_CUDA_MPS_FLAGS})
|
||||
if(GPU_DEBUG)
|
||||
target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
|
||||
else()
|
||||
target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DUCL_NO_EXIT)
|
||||
endif()
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_CUDA -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
|
||||
if(CUDPP_OPT)
|
||||
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
|
||||
endif()
|
||||
|
||||
target_link_libraries(lammps PRIVATE gpu)
|
||||
|
||||
add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
|
||||
target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
|
||||
target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
||||
@ -212,7 +166,7 @@ elseif(GPU_API STREQUAL "OPENCL")
|
||||
include(OpenCLUtils)
|
||||
set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
|
||||
|
||||
file(GLOB GPU_LIB_CU CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
|
||||
@ -221,7 +175,6 @@ elseif(GPU_API STREQUAL "OPENCL")
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_hippo.cu
|
||||
)
|
||||
|
||||
foreach(GPU_KERNEL ${GPU_LIB_CU})
|
||||
@ -238,7 +191,6 @@ elseif(GPU_API STREQUAL "OPENCL")
|
||||
GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
|
||||
GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
|
||||
GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)
|
||||
GenerateOpenCLHeader(hippo ${CMAKE_CURRENT_BINARY_DIR}/gpu/hippo_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_hippo_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_hippo.cu)
|
||||
|
||||
list(APPEND GPU_LIB_SOURCES
|
||||
${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
|
||||
@ -248,26 +200,36 @@ elseif(GPU_API STREQUAL "OPENCL")
|
||||
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
|
||||
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
|
||||
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
|
||||
${CMAKE_CURRENT_BINARY_DIR}/gpu/hippo_cl.h
|
||||
)
|
||||
|
||||
add_library(gpu STATIC ${GPU_LIB_SOURCES})
|
||||
target_link_libraries(gpu PRIVATE OpenCL::OpenCL)
|
||||
target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu)
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL -D_${GPU_PREC_SETTING})
|
||||
if(GPU_DEBUG)
|
||||
target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
|
||||
else()
|
||||
target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
|
||||
endif()
|
||||
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
|
||||
|
||||
target_link_libraries(lammps PRIVATE gpu)
|
||||
|
||||
add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
|
||||
target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
|
||||
target_link_libraries(ocl_get_devices PRIVATE OpenCL::OpenCL)
|
||||
add_dependencies(ocl_get_devices OpenCL::OpenCL)
|
||||
|
||||
elseif(GPU_API STREQUAL "HIP")
|
||||
include(DetectHIPInstallation)
|
||||
if(NOT DEFINED HIP_PATH)
|
||||
if(NOT DEFINED ENV{HIP_PATH})
|
||||
set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to HIP installation")
|
||||
else()
|
||||
set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation")
|
||||
endif()
|
||||
endif()
|
||||
if(NOT DEFINED ROCM_PATH)
|
||||
if(NOT DEFINED ENV{ROCM_PATH})
|
||||
set(ROCM_PATH "/opt/rocm" CACHE PATH "Path to ROCm installation")
|
||||
else()
|
||||
set(ROCM_PATH $ENV{ROCM_PATH} CACHE PATH "Path to ROCm installation")
|
||||
endif()
|
||||
endif()
|
||||
list(APPEND CMAKE_PREFIX_PATH ${HIP_PATH} ${ROCM_PATH})
|
||||
find_package(hip REQUIRED)
|
||||
option(HIP_USE_DEVICE_SORT "Use GPU sorting" ON)
|
||||
|
||||
@ -281,68 +243,53 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
|
||||
set(ENV{HIP_PLATFORM} ${HIP_PLATFORM})
|
||||
|
||||
if(HIP_PLATFORM STREQUAL "amd")
|
||||
if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
|
||||
set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")
|
||||
elseif(HIP_PLATFORM STREQUAL "spirv")
|
||||
set(HIP_ARCH "spirv" CACHE STRING "HIP target architecture")
|
||||
elseif(HIP_PLATFORM STREQUAL "nvcc")
|
||||
find_package(CUDA REQUIRED)
|
||||
set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")
|
||||
|
||||
if(CUDA_VERSION VERSION_LESS 8.0)
|
||||
message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
|
||||
elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
message(WARNING "Untested CUDA Toolkit version ${CUDA_VERSION}. Use at your own risk")
|
||||
set(HIP_CUDA_GENCODE "-arch=all")
|
||||
else()
|
||||
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
|
||||
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
|
||||
# comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
|
||||
set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
|
||||
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30]")
|
||||
endif()
|
||||
# Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11.0
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
|
||||
endif()
|
||||
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
|
||||
endif()
|
||||
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
|
||||
endif()
|
||||
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
|
||||
endif()
|
||||
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
|
||||
endif()
|
||||
# Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
|
||||
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
|
||||
set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
|
||||
# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0"))
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20]")
|
||||
endif()
|
||||
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30]")
|
||||
endif()
|
||||
# Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11.0
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
|
||||
endif()
|
||||
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
|
||||
endif()
|
||||
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
|
||||
endif()
|
||||
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
|
||||
endif()
|
||||
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
|
||||
endif()
|
||||
# Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
|
||||
endif()
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
message(WARNING "Unsupported CUDA version. Use at your own risk.")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
file(GLOB GPU_LIB_CU CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
|
||||
|
||||
set(GPU_LIB_CU_HIP "")
|
||||
@ -354,17 +301,17 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
set(CUBIN_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin")
|
||||
set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h")
|
||||
|
||||
if(HIP_PLATFORM STREQUAL "amd")
|
||||
if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
|
||||
configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
|
||||
|
||||
if(HIP_COMPILER STREQUAL "clang")
|
||||
add_custom_command(OUTPUT ${CUBIN_FILE}
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
|
||||
DEPENDS ${CU_CPP_FILE}
|
||||
COMMENT "Generating ${CU_NAME}.cubin")
|
||||
else()
|
||||
add_custom_command(OUTPUT ${CUBIN_FILE}
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
|
||||
DEPENDS ${CU_CPP_FILE}
|
||||
COMMENT "Generating ${CU_NAME}.cubin")
|
||||
endif()
|
||||
@ -373,14 +320,7 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}
|
||||
DEPENDS ${CU_FILE}
|
||||
COMMENT "Generating ${CU_NAME}.cubin")
|
||||
elseif(HIP_PLATFORM STREQUAL "spirv")
|
||||
configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
|
||||
|
||||
add_custom_command(OUTPUT ${CUBIN_FILE}
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
|
||||
DEPENDS ${CU_CPP_FILE}
|
||||
COMMENT "Gerating ${CU_NAME}.cubin")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
add_custom_command(OUTPUT ${CUBIN_H_FILE}
|
||||
COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILE=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake
|
||||
@ -394,22 +334,13 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
|
||||
add_library(gpu STATIC ${GPU_LIB_SOURCES})
|
||||
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_HIP -D_${GPU_PREC_SETTING})
|
||||
if(GPU_DEBUG)
|
||||
target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
|
||||
else()
|
||||
target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DUCL_NO_EXIT)
|
||||
endif()
|
||||
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT)
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_HIP)
|
||||
target_link_libraries(gpu PRIVATE hip::host)
|
||||
|
||||
if(HIP_USE_DEVICE_SORT)
|
||||
if(HIP_PLATFORM STREQUAL "amd")
|
||||
# newer version of ROCm (5.1+) require c++14 for rocprim
|
||||
set_property(TARGET gpu PROPERTY CXX_STANDARD 14)
|
||||
endif()
|
||||
# add hipCUB
|
||||
find_package(hipcub REQUIRED)
|
||||
target_link_libraries(gpu PRIVATE hip::hipcub)
|
||||
target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)
|
||||
target_compile_definitions(gpu PRIVATE -DUSE_HIP_DEVICE_SORT)
|
||||
|
||||
if(HIP_PLATFORM STREQUAL "nvcc")
|
||||
@ -425,17 +356,15 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
|
||||
if(DOWNLOAD_CUB)
|
||||
message(STATUS "CUB download requested")
|
||||
# TODO: test update to current version 1.17.2
|
||||
set(CUB_URL "https://github.com/nvidia/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
|
||||
set(CUB_URL "https://github.com/NVlabs/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
|
||||
set(CUB_MD5 "1cf595beacafff104700921bac8519f3" CACHE STRING "MD5 checksum of CUB tarball")
|
||||
mark_as_advanced(CUB_URL)
|
||||
mark_as_advanced(CUB_MD5)
|
||||
GetFallbackURL(CUB_URL CUB_FALLBACK)
|
||||
|
||||
include(ExternalProject)
|
||||
|
||||
ExternalProject_Add(CUB
|
||||
URL ${CUB_URL} ${CUB_FALLBACK}
|
||||
URL ${CUB_URL}
|
||||
URL_MD5 ${CUB_MD5}
|
||||
PREFIX "${CMAKE_CURRENT_BINARY_DIR}"
|
||||
CONFIGURE_COMMAND ""
|
||||
@ -458,24 +387,34 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
|
||||
add_executable(hip_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
|
||||
target_compile_definitions(hip_get_devices PRIVATE -DUCL_HIP)
|
||||
target_link_libraries(hip_get_devices PRIVATE hip::host)
|
||||
target_link_libraries(hip_get_devices hip::host)
|
||||
|
||||
if(HIP_PLATFORM STREQUAL "nvcc")
|
||||
target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_NVCC__)
|
||||
target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)
|
||||
target_include_directories(gpu PRIVATE ${CUDA_INCLUDE_DIRS})
|
||||
target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
||||
|
||||
target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_NVCC__)
|
||||
target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/include)
|
||||
target_include_directories(hip_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
|
||||
target_link_libraries(hip_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
||||
endif()
|
||||
endif()
|
||||
elseif(HIP_PLATFORM STREQUAL "hcc")
|
||||
target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_HCC__)
|
||||
target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)
|
||||
|
||||
if(BUILD_OMP)
|
||||
find_package(OpenMP COMPONENTS CXX REQUIRED)
|
||||
target_link_libraries(gpu PRIVATE OpenMP::OpenMP_CXX)
|
||||
target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_HCC__)
|
||||
target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include)
|
||||
elseif(HIP_PLATFORM STREQUAL "amd")
|
||||
target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_AMD__)
|
||||
target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)
|
||||
|
||||
target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_AMD__)
|
||||
target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include)
|
||||
endif()
|
||||
|
||||
target_link_libraries(lammps PRIVATE gpu)
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE gpu)
|
||||
|
||||
set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
|
||||
# detect styles which have a GPU version
|
||||
@ -483,12 +422,13 @@ RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
|
||||
RegisterFixStyle(${GPU_SOURCES_DIR}/fix_gpu.h)
|
||||
|
||||
get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
|
||||
if(BUILD_MPI)
|
||||
target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
|
||||
else()
|
||||
target_link_libraries(gpu PRIVATE mpi_stubs)
|
||||
endif()
|
||||
|
||||
if(NOT BUILD_MPI)
|
||||
# mpistubs is aliased to MPI::MPI_CXX, but older versions of cmake won't work forward the include path
|
||||
target_link_libraries(gpu PRIVATE mpi_stubs)
|
||||
else()
|
||||
target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
|
||||
endif()
|
||||
target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
|
||||
set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE})
|
||||
target_sources(lammps PRIVATE ${GPU_SOURCES})
|
||||
|
||||
@ -1,14 +1,5 @@
|
||||
enable_language(C)
|
||||
|
||||
# we don't use the parallel i/o interface.
|
||||
set(HDF5_PREFER_PARALLEL FALSE)
|
||||
|
||||
find_package(HDF5 COMPONENTS C REQUIRED)
|
||||
|
||||
# parallel HDF5 will import incompatible MPI headers with a serial build
|
||||
if((NOT BUILD_MPI) AND HDF5_IS_PARALLEL)
|
||||
message(FATAL_ERROR "Serial LAMMPS build and parallel HDF5 library are not compatible")
|
||||
endif()
|
||||
|
||||
find_package(HDF5 REQUIRED)
|
||||
target_link_libraries(h5md PRIVATE ${HDF5_LIBRARIES})
|
||||
target_include_directories(h5md PUBLIC ${HDF5_INCLUDE_DIRS})
|
||||
|
||||
@ -38,7 +38,7 @@ if(INTEL_LRT_MODE STREQUAL "C++11")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM"))
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
|
||||
message(FATAL_ERROR "INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
|
||||
endif()
|
||||
@ -46,12 +46,12 @@ else()
|
||||
message(WARNING "INTEL gives best performance with Intel compilers")
|
||||
endif()
|
||||
|
||||
find_package(TBB_MALLOC)
|
||||
find_package(TBB_MALLOC QUIET)
|
||||
if(TBB_MALLOC_FOUND)
|
||||
target_link_libraries(lammps PRIVATE TBB::TBB_MALLOC)
|
||||
else()
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_NO_TBB)
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM"))
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
message(WARNING "INTEL with Intel compilers should use TBB malloc libraries")
|
||||
endif()
|
||||
endif()
|
||||
@ -111,9 +111,6 @@ if(PKG_KSPACE)
|
||||
list(APPEND INTEL_SOURCES ${INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
|
||||
RegisterIntegrateStyle(${INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
|
||||
endif()
|
||||
if(PKG_ML-SNAP)
|
||||
list(APPEND INTEL_SOURCES ${INTEL_SOURCES_DIR}/sna_intel.cpp)
|
||||
endif()
|
||||
|
||||
target_sources(lammps PRIVATE ${INTEL_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${INTEL_SOURCES_DIR})
|
||||
|
||||
@ -1,7 +1,12 @@
|
||||
set(KIM-API_MIN_VERSION 2.1.3)
|
||||
find_package(CURL)
|
||||
if(CURL_FOUND)
|
||||
target_link_libraries(lammps PRIVATE CURL::libcurl)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
target_include_directories(lammps PRIVATE ${CURL_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE ${CURL_LIBRARIES})
|
||||
else()
|
||||
target_link_libraries(lammps PRIVATE CURL::libcurl)
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_KIM_CURL)
|
||||
set(LMP_DEBUG_CURL OFF CACHE STRING "Set libcurl verbose mode on/off. If on, it displays a lot of verbose information about its operations.")
|
||||
mark_as_advanced(LMP_DEBUG_CURL)
|
||||
@ -14,7 +19,7 @@ if(CURL_FOUND)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK)
|
||||
endif()
|
||||
endif()
|
||||
option(KIM_EXTRA_UNITTESTS "Enable extra unit tests for the KIM package." OFF)
|
||||
set(KIM_EXTRA_UNITTESTS OFF CACHE STRING "Set extra unit tests verbose mode on/off. If on, extra tests are included.")
|
||||
mark_as_advanced(KIM_EXTRA_UNITTESTS)
|
||||
find_package(PkgConfig QUIET)
|
||||
set(DOWNLOAD_KIM_DEFAULT ON)
|
||||
|
||||
@ -1,47 +1,18 @@
|
||||
########################################################################
|
||||
# As of version 4.0.0 Kokkos requires C++17
|
||||
if(CMAKE_CXX_STANDARD LESS 17)
|
||||
message(FATAL_ERROR "The KOKKOS package requires the C++ standard to
|
||||
be set to at least C++17")
|
||||
# As of version 3.3.0 Kokkos requires C++14
|
||||
if(CMAKE_CXX_STANDARD LESS 14)
|
||||
set(CMAKE_CXX_STANDARD 14)
|
||||
endif()
|
||||
|
||||
########################################################################
|
||||
# consistency checks and Kokkos options/settings required by LAMMPS
|
||||
if(Kokkos_ENABLE_CUDA)
|
||||
option(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC "CUDA asynchronous malloc support" OFF)
|
||||
mark_as_advanced(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC)
|
||||
if(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC)
|
||||
message(STATUS "KOKKOS: CUDA malloc async support enabled")
|
||||
else()
|
||||
message(STATUS "KOKKOS: CUDA malloc async support disabled")
|
||||
endif()
|
||||
endif()
|
||||
if(Kokkos_ENABLE_HIP)
|
||||
option(Kokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS "Enable multiple kernel instantiations with HIP" ON)
|
||||
mark_as_advanced(Kokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS)
|
||||
option(Kokkos_ENABLE_ROCTHRUST "Use RoCThrust library" ON)
|
||||
mark_as_advanced(Kokkos_ENABLE_ROCTHRUST)
|
||||
|
||||
if(Kokkos_ARCH_AMD_GFX942 OR Kokkos_ARCH_AMD_GFX940)
|
||||
option(Kokkos_ENABLE_IMPL_HIP_UNIFIED_MEMORY "Enable unified memory with HIP" ON)
|
||||
mark_as_advanced(Kokkos_ENABLE_IMPL_HIP_UNIFIED_MEMORY)
|
||||
endif()
|
||||
message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support")
|
||||
set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE)
|
||||
endif()
|
||||
# Adding OpenMP compiler flags without the checks done for
|
||||
# BUILD_OMP can result in compile failures. Enforce consistency.
|
||||
if(Kokkos_ENABLE_OPENMP)
|
||||
if(NOT BUILD_OMP)
|
||||
message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
if(Kokkos_ENABLE_SERIAL)
|
||||
if(NOT (Kokkos_ENABLE_OPENMP OR Kokkos_ENABLE_THREADS OR
|
||||
Kokkos_ENABLE_CUDA OR Kokkos_ENABLE_HIP OR Kokkos_ENABLE_SYCL
|
||||
OR Kokkos_ENABLE_OPENMPTARGET))
|
||||
option(Kokkos_ENABLE_ATOMICS_BYPASS "Disable atomics for Kokkos Serial Backend" ON)
|
||||
mark_as_advanced(Kokkos_ENABLE_ATOMICS_BYPASS)
|
||||
endif()
|
||||
if(Kokkos_ENABLE_OPENMP AND NOT BUILD_OMP)
|
||||
message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
|
||||
endif()
|
||||
########################################################################
|
||||
|
||||
@ -56,8 +27,6 @@ if(DOWNLOAD_KOKKOS)
|
||||
endforeach()
|
||||
message(STATUS "KOKKOS download requested - we will build our own")
|
||||
list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>")
|
||||
# build KOKKOS downloaded libraries as static libraries but with PIC, if needed
|
||||
list(APPEND KOKKOS_LIB_BUILD_ARGS "-DBUILD_SHARED_LIBS=OFF")
|
||||
if(CMAKE_REQUEST_PIC)
|
||||
list(APPEND KOKKOS_LIB_BUILD_ARGS ${CMAKE_REQUEST_PIC})
|
||||
endif()
|
||||
@ -70,46 +39,34 @@ if(DOWNLOAD_KOKKOS)
|
||||
list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
|
||||
list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
|
||||
include(ExternalProject)
|
||||
set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.4.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
|
||||
set(KOKKOS_MD5 "de6ee80d00b6212b02bfb7f1e71a8392" CACHE STRING "MD5 checksum of KOKKOS tarball")
|
||||
set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.4.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
|
||||
set(KOKKOS_MD5 "4c84698917c93a18985b311bb6caf84f" CACHE STRING "MD5 checksum of KOKKOS tarball")
|
||||
mark_as_advanced(KOKKOS_URL)
|
||||
mark_as_advanced(KOKKOS_MD5)
|
||||
GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK)
|
||||
|
||||
ExternalProject_Add(kokkos_build
|
||||
URL ${KOKKOS_URL} ${KOKKOS_FALLBACK}
|
||||
URL ${KOKKOS_URL}
|
||||
URL_MD5 ${KOKKOS_MD5}
|
||||
CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS}
|
||||
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a <INSTALL_DIR>/lib/libkokkoscontainers.a
|
||||
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a
|
||||
)
|
||||
ExternalProject_get_property(kokkos_build INSTALL_DIR)
|
||||
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
|
||||
add_library(LAMMPS::KOKKOSCORE UNKNOWN IMPORTED)
|
||||
add_library(LAMMPS::KOKKOSCONTAINERS UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::KOKKOSCORE PROPERTIES
|
||||
add_library(LAMMPS::KOKKOS UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::KOKKOS PROPERTIES
|
||||
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscore.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
|
||||
INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
|
||||
set_target_properties(LAMMPS::KOKKOSCONTAINERS PROPERTIES
|
||||
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscontainers.a")
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS)
|
||||
add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
|
||||
add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
|
||||
target_link_libraries(lmp PRIVATE LAMMPS::KOKKOS)
|
||||
add_dependencies(LAMMPS::KOKKOS kokkos_build)
|
||||
elseif(EXTERNAL_KOKKOS)
|
||||
find_package(Kokkos 4.4.01 REQUIRED CONFIG)
|
||||
find_package(Kokkos 3.4.01 REQUIRED CONFIG)
|
||||
target_link_libraries(lammps PRIVATE Kokkos::kokkos)
|
||||
target_link_libraries(lmp PRIVATE Kokkos::kokkos)
|
||||
else()
|
||||
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
|
||||
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
|
||||
# build KOKKOS internal libraries as static libraries but with PIC, if needed
|
||||
if(BUILD_SHARED_LIBS)
|
||||
set(BUILD_SHARED_LIBS_WAS_ON YES)
|
||||
set(BUILD_SHARED_LIBS OFF)
|
||||
endif()
|
||||
if(CMAKE_REQUEST_PIC)
|
||||
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
|
||||
endif()
|
||||
add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR} EXCLUDE_FROM_ALL)
|
||||
add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
||||
|
||||
set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
|
||||
${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
|
||||
@ -117,9 +74,7 @@ else()
|
||||
${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
||||
target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE kokkos)
|
||||
if(BUILD_SHARED_LIBS_WAS_ON)
|
||||
set(BUILD_SHARED_LIBS ON)
|
||||
endif()
|
||||
target_link_libraries(lmp PRIVATE kokkos)
|
||||
endif()
|
||||
target_compile_definitions(lammps PUBLIC $<BUILD_INTERFACE:LMP_KOKKOS>)
|
||||
|
||||
@ -130,7 +85,6 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/group_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
|
||||
@ -143,83 +97,16 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
|
||||
|
||||
# fix wall/gran has been refactored in an incompatible way. Use old version of base class for now
|
||||
if(PKG_GRANULAR)
|
||||
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fix_wall_gran_old.cpp)
|
||||
endif()
|
||||
|
||||
if(PKG_KSPACE)
|
||||
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
|
||||
set(FFT_KOKKOS "KISS" CACHE STRING "FFT library for Kokkos-enabled KSPACE package")
|
||||
set(FFT_KOKKOS_VALUES KISS FFTW3 MKL NVPL HIPFFT CUFFT MKL_GPU)
|
||||
set_property(CACHE FFT_KOKKOS PROPERTY STRINGS ${FFT_KOKKOS_VALUES})
|
||||
validate_option(FFT_KOKKOS FFT_KOKKOS_VALUES)
|
||||
string(TOUPPER ${FFT_KOKKOS} FFT_KOKKOS)
|
||||
|
||||
if(Kokkos_ENABLE_CUDA)
|
||||
if(NOT ((FFT_KOKKOS STREQUAL "KISS") OR (FFT_KOKKOS STREQUAL "CUFFT")))
|
||||
message(FATAL_ERROR "The CUDA backend of Kokkos requires either KISS FFT or CUFFT.")
|
||||
elseif(FFT_KOKKOS STREQUAL "KISS")
|
||||
message(WARNING "Using KISS FFT with the CUDA backend of Kokkos may be sub-optimal.")
|
||||
elseif(FFT_KOKKOS STREQUAL "CUFFT")
|
||||
find_package(CUDAToolkit REQUIRED)
|
||||
target_link_libraries(lammps PRIVATE CUDA::cufft)
|
||||
if(NOT (FFT STREQUAL "KISS"))
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
|
||||
target_link_libraries(lammps PRIVATE cufft)
|
||||
endif()
|
||||
elseif(Kokkos_ENABLE_HIP)
|
||||
if(NOT ((FFT_KOKKOS STREQUAL "KISS") OR (FFT_KOKKOS STREQUAL "HIPFFT")))
|
||||
message(FATAL_ERROR "The HIP backend of Kokkos requires either KISS FFT or HIPFFT.")
|
||||
elseif(FFT_KOKKOS STREQUAL "KISS")
|
||||
message(WARNING "Using KISS FFT with the HIP backend of Kokkos may be sub-optimal.")
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_KISS)
|
||||
elseif(FFT_KOKKOS STREQUAL "HIPFFT")
|
||||
include(DetectHIPInstallation)
|
||||
find_package(hipfft REQUIRED)
|
||||
target_link_libraries(lammps PRIVATE hip::hipfft)
|
||||
endif()
|
||||
elseif(FFT_KOKKOS STREQUAL "MKL_GPU")
|
||||
if(NOT Kokkos_ENABLE_SYCL)
|
||||
message(FATAL_ERROR "Using MKL_GPU FFT currently requires the SYCL backend of Kokkos.")
|
||||
endif()
|
||||
find_package(MKL REQUIRED)
|
||||
target_link_libraries(lammps PRIVATE mkl_sycl_dft mkl_intel_ilp64 mkl_tbb_thread mkl_core tbb)
|
||||
elseif(FFT_KOKKOS STREQUAL "MKL")
|
||||
find_package(MKL REQUIRED)
|
||||
elseif(FFT_KOKKOS STREQUAL "NVPL")
|
||||
find_package(nvpl_fft REQUIRED)
|
||||
target_link_libraries(lammps PRIVATE nvpl::fftw)
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_${FFT_KOKKOS})
|
||||
endif()
|
||||
|
||||
if(PKG_ML-IAP)
|
||||
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/mliap_data_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/mliap_descriptor_so3_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/mliap_model_linear_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/mliap_model_python_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/mliap_unified_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/mliap_so3_kokkos.cpp)
|
||||
|
||||
# Add KOKKOS version of ML-IAP Python coupling if non-KOKKOS version is included
|
||||
if(MLIAP_ENABLE_PYTHON AND Cythonize_EXECUTABLE)
|
||||
file(GLOB MLIAP_KOKKOS_CYTHON_SRC CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/KOKKOS/*.pyx)
|
||||
foreach(MLIAP_CYTHON_FILE ${MLIAP_KOKKOS_CYTHON_SRC})
|
||||
get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_FILE} NAME_WE)
|
||||
add_custom_command(OUTPUT ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.h
|
||||
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${MLIAP_CYTHON_FILE} ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
|
||||
COMMAND ${Cythonize_EXECUTABLE} -3 ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
|
||||
WORKING_DIRECTORY ${MLIAP_BINARY_DIR}
|
||||
MAIN_DEPENDENCY ${MLIAP_CYTHON_FILE}
|
||||
COMMENT "Generating C++ sources with cythonize...")
|
||||
list(APPEND KOKKOS_PKG_SOURCES ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp)
|
||||
endforeach()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
if(PKG_PHONON)
|
||||
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/dynamical_matrix_kokkos.cpp)
|
||||
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/third_order_kokkos.cpp)
|
||||
endif()
|
||||
|
||||
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
|
||||
|
||||
@ -10,7 +10,7 @@ if(${FFTW}_FOUND)
|
||||
else()
|
||||
set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
|
||||
endif()
|
||||
set(FFT_VALUES KISS FFTW3 MKL NVPL)
|
||||
set(FFT_VALUES KISS FFTW3 MKL)
|
||||
set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
|
||||
validate_option(FFT FFT_VALUES)
|
||||
string(TOUPPER ${FFT} FFT)
|
||||
@ -41,70 +41,11 @@ elseif(FFT STREQUAL "MKL")
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_MKL_THREADS)
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE MKL::MKL)
|
||||
elseif(FFT STREQUAL "NVPL")
|
||||
find_package(nvpl_fft REQUIRED)
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_NVPL)
|
||||
target_link_libraries(lammps PRIVATE nvpl::fftw)
|
||||
else()
|
||||
# last option is KISSFFT
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_KISS)
|
||||
endif()
|
||||
|
||||
option(FFT_USE_HEFFTE "Use heFFTe as the distributed FFT engine, overrides the FFT option." OFF)
|
||||
if(FFT_USE_HEFFTE)
|
||||
# if FFT_HEFFTE is enabled, use the heFFTe parallel engine instead of the builtin fftMPI engine
|
||||
|
||||
# map standard FFT choices to available heFFTe backends: FFTW3 -> FFTW, KISS -> BUILTIN
|
||||
set(FFT_HEFFTE_BACKEND_VALUES FFTW MKL BUILTIN)
|
||||
string(REPLACE FFTW3 FFTW FFT_HEFFTE_BACKEND_DEFAULT ${FFT})
|
||||
string(REPLACE KISS BUILTIN FFT_HEFFTE_BACKEND_DEFAULT ${FFT_HEFFTE_BACKEND_DEFAULT})
|
||||
set(FFT_HEFFTE_BACKEND "${FFT_HEFFTE_BACKEND_DEFAULT}" CACHE STRING "Select heFFTe backend, e.g., FFTW or MKL")
|
||||
set_property(CACHE FFT_HEFFTE_BACKEND PROPERTY STRINGS ${FFT_HEFFTE_BACKEND_VALUES})
|
||||
validate_option(FFT_HEFFTE_BACKEND FFT_HEFFTE_BACKEND_VALUES)
|
||||
|
||||
if(FFT_HEFFTE_BACKEND STREQUAL "FFTW") # respect the backend choice, FFTW or MKL
|
||||
set(HEFFTE_COMPONENTS "FFTW")
|
||||
set(Heffte_ENABLE_FFTW "ON" CACHE BOOL "Enables FFTW backend for heFFTe")
|
||||
elseif(FFT_HEFFTE_BACKEND STREQUAL "MKL")
|
||||
set(HEFFTE_COMPONENTS "MKL")
|
||||
set(Heffte_ENABLE_MKL "ON" CACHE BOOL "Enables MKL backend for heFFTe")
|
||||
else()
|
||||
set(HEFFTE_COMPONENTS "BUILTIN")
|
||||
message(WARNING "FFT_HEFFTE_BACKEND not selected, defaulting to the builtin 'stock' backend, which is intended for testing and is not optimized for production runs")
|
||||
endif()
|
||||
|
||||
find_package(Heffte 2.4.0 QUIET COMPONENTS ${HEFFTE_COMPONENTS})
|
||||
if (NOT Heffte_FOUND) # download and build
|
||||
if(BUILD_SHARED_LIBS)
|
||||
set(BUILD_SHARED_LIBS_WAS_ON YES)
|
||||
set(BUILD_SHARED_LIBS OFF)
|
||||
endif()
|
||||
if(CMAKE_REQUEST_PIC)
|
||||
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
|
||||
endif()
|
||||
set(Heffte_ENABLE_${FFT_HEFFTE_BACKEND} ON)
|
||||
include(FetchContent)
|
||||
FetchContent_Declare(HEFFTE_PROJECT # using v2.4.0
|
||||
URL "https://github.com/icl-utk-edu/heffte/archive/refs/tags/v2.4.0.tar.gz"
|
||||
URL_HASH SHA256=02310fb4f9688df02f7181667e61c3adb7e38baf79611d80919d47452ff7881d
|
||||
)
|
||||
FetchContent_Populate(HEFFTE_PROJECT)
|
||||
|
||||
# fixup git hash to show "(unknown)" to avoid compilation failures.
|
||||
file(READ ${heffte_project_SOURCE_DIR}/include/heffte_config.cmake.h HEFFTE_CFG_FILE_TEXT)
|
||||
string(REPLACE "@Heffte_GIT_HASH@" "(unknown)" HEFFTE_CFG_FILE_TEXT "${HEFFTE_CFG_FILE_TEXT}")
|
||||
file(WRITE ${heffte_project_SOURCE_DIR}/include/heffte_config.cmake.h "${HEFFTE_CFG_FILE_TEXT}")
|
||||
|
||||
add_subdirectory(${heffte_project_SOURCE_DIR} ${heffte_project_BINARY_DIR} EXCLUDE_FROM_ALL)
|
||||
add_library(Heffte::Heffte ALIAS Heffte)
|
||||
if(BUILD_SHARED_LIBS_WAS_ON)
|
||||
set(BUILD_SHARED_LIBS ON)
|
||||
endif()
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_HEFFTE "-DFFT_HEFFTE_${FFT_HEFFTE_BACKEND}")
|
||||
target_link_libraries(lammps PRIVATE Heffte::Heffte)
|
||||
endif()
|
||||
|
||||
set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
|
||||
set(FFT_PACK_VALUES array pointer memcpy)
|
||||
set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
|
||||
|
||||
52
cmake/Modules/Packages/LATTE.cmake
Normal file
52
cmake/Modules/Packages/LATTE.cmake
Normal file
@ -0,0 +1,52 @@
|
||||
enable_language(Fortran)
|
||||
|
||||
# using lammps in a super-build setting
|
||||
if(TARGET LATTE::latte)
|
||||
target_link_libraries(lammps PRIVATE LATTE::latte)
|
||||
return()
|
||||
endif()
|
||||
|
||||
find_package(LATTE 1.2.2 CONFIG)
|
||||
if(LATTE_FOUND)
|
||||
set(DOWNLOAD_LATTE_DEFAULT OFF)
|
||||
else()
|
||||
set(DOWNLOAD_LATTE_DEFAULT ON)
|
||||
endif()
|
||||
option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
|
||||
if(DOWNLOAD_LATTE)
|
||||
message(STATUS "LATTE download requested - we will build our own")
|
||||
set(LATTE_URL "https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz" CACHE STRING "URL for LATTE tarball")
|
||||
set(LATTE_MD5 "820e73a457ced178c08c71389a385de7" CACHE STRING "MD5 checksum of LATTE tarball")
|
||||
mark_as_advanced(LATTE_URL)
|
||||
mark_as_advanced(LATTE_MD5)
|
||||
|
||||
# CMake cannot pass BLAS or LAPACK library variable to external project if they are a list
|
||||
list(LENGTH BLAS_LIBRARIES} NUM_BLAS)
|
||||
list(LENGTH LAPACK_LIBRARIES NUM_LAPACK)
|
||||
if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1))
|
||||
message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation")
|
||||
endif()
|
||||
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(latte_build
|
||||
URL ${LATTE_URL}
|
||||
URL_MD5 ${LATTE_MD5}
|
||||
SOURCE_SUBDIR cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib
|
||||
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
|
||||
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
|
||||
-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/liblatte.a
|
||||
)
|
||||
ExternalProject_get_property(latte_build INSTALL_DIR)
|
||||
add_library(LAMMPS::LATTE UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::LATTE PROPERTIES
|
||||
IMPORTED_LOCATION "${INSTALL_DIR}/lib/liblatte.a"
|
||||
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::LATTE)
|
||||
add_dependencies(LAMMPS::LATTE latte_build)
|
||||
else()
|
||||
find_package(LATTE 1.2.2 REQUIRED CONFIG)
|
||||
target_link_libraries(lammps PRIVATE LATTE::latte)
|
||||
endif()
|
||||
@ -1,35 +0,0 @@
|
||||
# avoid including this file twice
|
||||
if(LEPTON_SOURCE_DIR)
|
||||
return()
|
||||
endif()
|
||||
set(LEPTON_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/lepton)
|
||||
|
||||
file(GLOB LEPTON_SOURCES CONFIGURE_DEPENDS ${LEPTON_SOURCE_DIR}/src/[^.]*.cpp)
|
||||
|
||||
if((CMAKE_HOST_SYSTEM_PROCESSOR STREQUAL "amd64") OR
|
||||
(CMAKE_HOST_SYSTEM_PROCESSOR STREQUAL "AMD64") OR
|
||||
(CMAKE_HOST_SYSTEM_PROCESSOR STREQUAL "x86_64"))
|
||||
option(LEPTON_ENABLE_JIT "Enable Just-In-Time compiler for Lepton" ON)
|
||||
else()
|
||||
option(LEPTON_ENABLE_JIT "Enable Just-In-Time compiler for Lepton" OFF)
|
||||
endif()
|
||||
|
||||
if(LEPTON_ENABLE_JIT)
|
||||
file(GLOB ASMJIT_SOURCES CONFIGURE_DEPENDS ${LEPTON_SOURCE_DIR}/asmjit/*/[^.]*.cpp)
|
||||
endif()
|
||||
|
||||
add_library(lepton STATIC ${LEPTON_SOURCES} ${ASMJIT_SOURCES})
|
||||
set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE})
|
||||
target_compile_definitions(lepton PUBLIC LEPTON_BUILDING_STATIC_LIBRARY=1)
|
||||
target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR}/include)
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Linux")
|
||||
find_library(LIB_RT rt QUIET)
|
||||
target_link_libraries(lepton PUBLIC ${LIB_RT})
|
||||
endif()
|
||||
|
||||
if(LEPTON_ENABLE_JIT)
|
||||
target_compile_definitions(lepton PUBLIC "LEPTON_USE_JIT=1;ASMJIT_BUILD_X86=1;ASMJIT_STATIC=1;ASMJIT_BUILD_RELEASE=1")
|
||||
target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR})
|
||||
endif()
|
||||
|
||||
target_link_libraries(lammps PRIVATE lepton)
|
||||
@ -8,7 +8,7 @@ option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed on
|
||||
if(DOWNLOAD_EIGEN3)
|
||||
message(STATUS "Eigen3 download requested - we will build our own")
|
||||
|
||||
set(EIGEN3_URL "${LAMMPS_THIRDPARTY_URL}/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
|
||||
set(EIGEN3_URL "https://download.lammps.org/thirdparty/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
|
||||
set(EIGEN3_MD5 "4c527a9171d71a72a9d4186e65bea559" CACHE STRING "MD5 checksum of Eigen3 tarball")
|
||||
mark_as_advanced(EIGEN3_URL)
|
||||
mark_as_advanced(EIGEN3_MD5)
|
||||
@ -36,5 +36,3 @@ endif()
|
||||
if((CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC"))
|
||||
target_compile_definitions(lammps PRIVATE -DEIGEN_DONT_VECTORIZE)
|
||||
endif()
|
||||
|
||||
target_compile_definitions(lammps PRIVATE -DEIGEN_NO_CUDA)
|
||||
|
||||
@ -1,9 +0,0 @@
|
||||
# fix sgcmc may only be installed if also the EAM pair style from MANYBODY is installed
|
||||
if(NOT PKG_MANYBODY)
|
||||
get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX)
|
||||
list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.h)
|
||||
set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}")
|
||||
get_target_property(LAMMPS_SOURCES lammps SOURCES)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.cpp)
|
||||
set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}")
|
||||
endif()
|
||||
@ -8,11 +8,10 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
|
||||
|
||||
if(DOWNLOAD_MDI)
|
||||
message(STATUS "MDI download requested - we will build our own")
|
||||
set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.26.tar.gz" CACHE STRING "URL for MDI tarball")
|
||||
set(MDI_MD5 "3124bb85259471e2a53a891f04bf697a" CACHE STRING "MD5 checksum for MDI tarball")
|
||||
set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.9.tar.gz" CACHE STRING "URL for MDI tarball")
|
||||
set(MDI_MD5 "ddfa46d6ee15b4e59cfd527ec7212184" CACHE STRING "MD5 checksum for MDI tarball")
|
||||
mark_as_advanced(MDI_URL)
|
||||
mark_as_advanced(MDI_MD5)
|
||||
GetFallbackURL(MDI_URL MDI_FALLBACK)
|
||||
enable_language(C)
|
||||
|
||||
# only ON/OFF are allowed for "mpi" flag when building MDI library
|
||||
@ -26,16 +25,15 @@ if(DOWNLOAD_MDI)
|
||||
|
||||
# detect if we have python development support and thus can enable python plugins
|
||||
set(MDI_USE_PYTHON_PLUGINS OFF)
|
||||
find_package(Python QUIET COMPONENTS Development)
|
||||
if(Python_Development_FOUND)
|
||||
set(MDI_USE_PYTHON_PLUGINS ON)
|
||||
endif()
|
||||
# python plugins are not supported and thus must be always off on Windows
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
unset(Python_Development_FOUND)
|
||||
set(MDI_USE_PYTHON_PLUGINS OFF)
|
||||
if(CMAKE_CROSSCOMPILING)
|
||||
set(CMAKE_INSTALL_LIBDIR lib)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
find_package(PythonLibs QUIET) # Deprecated since version 3.12
|
||||
if(PYTHONLIBS_FOUND)
|
||||
set(MDI_USE_PYTHON_PLUGINS ON)
|
||||
endif()
|
||||
else()
|
||||
find_package(Python QUIET COMPONENTS Development)
|
||||
if(Python_Development_FOUND)
|
||||
set(MDI_USE_PYTHON_PLUGINS ON)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
@ -44,47 +42,48 @@ if(DOWNLOAD_MDI)
|
||||
# support cross-compilation and ninja-build
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(mdi_build
|
||||
URL ${MDI_URL} ${MDI_FALLBACK}
|
||||
URL ${MDI_URL}
|
||||
URL_MD5 ${MDI_MD5}
|
||||
PREFIX ${CMAKE_CURRENT_BINARY_DIR}/mdi_build_ext
|
||||
CMAKE_ARGS
|
||||
-DCMAKE_INSTALL_PREFIX=${CMAKE_CURRENT_BINARY_DIR}/mdi_build_ext
|
||||
CMAKE_ARGS ${CMAKE_REQUEST_PIC}
|
||||
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
|
||||
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
-DCMAKE_POSITION_INDEPENDENT_CODE=ON
|
||||
-Dlanguage=C
|
||||
-Dlibtype=STATIC
|
||||
-Dmpi=${MDI_USE_MPI}
|
||||
-Dplugins=ON
|
||||
-Dpython_plugins=${MDI_USE_PYTHON_PLUGINS}
|
||||
UPDATE_COMMAND ""
|
||||
INSTALL_COMMAND ${CMAKE_COMMAND} --build ${CMAKE_CURRENT_BINARY_DIR}/mdi_build_ext/src/mdi_build-build --target install
|
||||
BUILD_BYPRODUCTS "${CMAKE_CURRENT_BINARY_DIR}/mdi_build_ext/${CMAKE_INSTALL_LIBDIR}/mdi/${CMAKE_STATIC_LIBRARY_PREFIX}mdi${CMAKE_STATIC_LIBRARY_SUFFIX}"
|
||||
INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS "<BINARY_DIR>/MDI_Library/libmdi.a"
|
||||
)
|
||||
|
||||
# where is the compiled library?
|
||||
ExternalProject_get_property(mdi_build PREFIX)
|
||||
ExternalProject_get_property(mdi_build BINARY_DIR)
|
||||
set(MDI_BINARY_DIR "${BINARY_DIR}/MDI_Library")
|
||||
# workaround for older CMake versions
|
||||
file(MAKE_DIRECTORY ${PREFIX}/${CMAKE_INSTALL_LIBDIR}/mdi)
|
||||
file(MAKE_DIRECTORY ${PREFIX}/include/mdi)
|
||||
file(MAKE_DIRECTORY ${MDI_BINARY_DIR})
|
||||
|
||||
# create imported target for the MDI library
|
||||
add_library(LAMMPS::MDI UNKNOWN IMPORTED)
|
||||
add_dependencies(LAMMPS::MDI mdi_build)
|
||||
set_target_properties(LAMMPS::MDI PROPERTIES
|
||||
IMPORTED_LOCATION "${PREFIX}/${CMAKE_INSTALL_LIBDIR}/mdi/${CMAKE_STATIC_LIBRARY_PREFIX}mdi${CMAKE_STATIC_LIBRARY_SUFFIX}"
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${PREFIX}/include/mdi
|
||||
)
|
||||
IMPORTED_LOCATION "${MDI_BINARY_DIR}/libmdi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${MDI_BINARY_DIR}
|
||||
)
|
||||
|
||||
set(MDI_DEP_LIBS "")
|
||||
# if compiling with python plugins we need
|
||||
# to add python libraries as dependency.
|
||||
if(MDI_USE_PYTHON_PLUGINS)
|
||||
list(APPEND MDI_DEP_LIBS Python::Python)
|
||||
endif()
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
list(APPEND MDI_DEP_LIBS ${PYTHON_LIBRARIES})
|
||||
else()
|
||||
list(APPEND MDI_DEP_LIBS Python::Python)
|
||||
endif()
|
||||
|
||||
endif()
|
||||
# need to add support for dlopen/dlsym, except when compiling for Windows.
|
||||
if(NOT (CMAKE_SYSTEM_NAME STREQUAL "Windows"))
|
||||
list(APPEND MDI_DEP_LIBS "${CMAKE_DL_LIBS}")
|
||||
|
||||
31
cmake/Modules/Packages/MESSAGE.cmake
Normal file
31
cmake/Modules/Packages/MESSAGE.cmake
Normal file
@ -0,0 +1,31 @@
|
||||
if(LAMMPS_SIZES STREQUAL "BIGBIG")
|
||||
message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG")
|
||||
endif()
|
||||
option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
|
||||
file(GLOB_RECURSE cslib_SOURCES
|
||||
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
|
||||
|
||||
add_library(cslib STATIC ${cslib_SOURCES})
|
||||
target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES})
|
||||
set_target_properties(cslib PROPERTIES OUTPUT_NAME lammps_cslib${LAMMPS_MACHINE})
|
||||
if(BUILD_MPI)
|
||||
target_compile_definitions(cslib PRIVATE -DMPI_YES)
|
||||
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
|
||||
target_link_libraries(cslib PRIVATE MPI::MPI_CXX)
|
||||
else()
|
||||
target_compile_definitions(cslib PRIVATE -DMPI_NO)
|
||||
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
|
||||
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
|
||||
endif()
|
||||
|
||||
if(MESSAGE_ZMQ)
|
||||
target_compile_definitions(cslib PRIVATE -DZMQ_YES)
|
||||
find_package(ZMQ REQUIRED)
|
||||
target_link_libraries(cslib PUBLIC ZMQ::ZMQ)
|
||||
else()
|
||||
target_compile_definitions(cslib PRIVATE -DZMQ_NO)
|
||||
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
|
||||
endif()
|
||||
|
||||
target_link_libraries(lammps PRIVATE cslib)
|
||||
target_include_directories(lammps PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)
|
||||
@ -1,13 +0,0 @@
|
||||
# pair style and fix srp/react depend on the fixes bond/break and bond/create from the MC package
|
||||
if(NOT PKG_MC)
|
||||
get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX)
|
||||
list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MISC/fix_srp_react.h)
|
||||
set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}")
|
||||
get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR)
|
||||
list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/MISC/pair_srp_react.h)
|
||||
set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}")
|
||||
get_target_property(LAMMPS_SOURCES lammps SOURCES)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MISC/fix_srp_react.cpp)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MISC/pair_srp_react.cpp)
|
||||
set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}")
|
||||
endif()
|
||||
@ -6,11 +6,10 @@ else()
|
||||
endif()
|
||||
option(DOWNLOAD_N2P2 "Download n2p2 library instead of using an already installed one)" ${DOWNLOAD_N2P2_DEFAULT})
|
||||
if(DOWNLOAD_N2P2)
|
||||
set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz" CACHE STRING "URL for n2p2 tarball")
|
||||
set(N2P2_MD5 "a2d9ab7f676b3a74a324fc1eda0a911d" CACHE STRING "MD5 checksum of N2P2 tarball")
|
||||
set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.1.4.tar.gz" CACHE STRING "URL for n2p2 tarball")
|
||||
set(N2P2_MD5 "9595b066636cd6b90b0fef93398297a5" CACHE STRING "MD5 checksum of N2P2 tarball")
|
||||
mark_as_advanced(N2P2_URL)
|
||||
mark_as_advanced(N2P2_MD5)
|
||||
GetFallbackURL(N2P2_URL N2P2_FALLBACK)
|
||||
|
||||
# adjust settings from detected compiler to compiler platform in n2p2 library
|
||||
# set compiler specific flag to turn on C++11 syntax (required on macOS and CentOS 7)
|
||||
@ -43,11 +42,17 @@ if(DOWNLOAD_N2P2)
|
||||
if(NOT BUILD_MPI)
|
||||
set(N2P2_PROJECT_OPTIONS "-DN2P2_NO_MPI")
|
||||
else()
|
||||
# get path to MPI include directory
|
||||
get_target_property(N2P2_MPI_INCLUDE MPI::MPI_CXX INTERFACE_INCLUDE_DIRECTORIES)
|
||||
foreach (_INCL ${N2P2_MPI_INCLUDE})
|
||||
set(N2P2_PROJECT_OPTIONS "${N2P2_PROJECT_OPTIONS} -I${_INCL}")
|
||||
endforeach()
|
||||
# get path to MPI include directory when cross-compiling to windows
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL Windows) AND CMAKE_CROSSCOMPILING)
|
||||
get_target_property(N2P2_MPI_INCLUDE MPI::MPI_CXX INTERFACE_INCLUDE_DIRECTORIES)
|
||||
set(N2P2_PROJECT_OPTIONS "-I${N2P2_MPI_INCLUDE}")
|
||||
set(MPI_CXX_COMPILER ${CMAKE_CXX_COMPILER})
|
||||
endif()
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
get_target_property(N2P2_MPI_INCLUDE MPI::MPI_CXX INTERFACE_INCLUDE_DIRECTORIES)
|
||||
set(N2P2_PROJECT_OPTIONS "-I${N2P2_MPI_INCLUDE}")
|
||||
set(MPI_CXX_COMPILER ${CMAKE_CXX_COMPILER})
|
||||
endif()
|
||||
endif()
|
||||
|
||||
# prefer GNU make, if available. N2P2 lib seems to need it.
|
||||
@ -59,8 +64,8 @@ if(DOWNLOAD_N2P2)
|
||||
string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
|
||||
set(N2P2_BUILD_FLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}} ${N2P2_CXX_STD}")
|
||||
set(N2P2_BUILD_OPTIONS INTERFACES=LAMMPS COMP=${N2P2_COMP} "PROJECT_OPTIONS=${N2P2_PROJECT_OPTIONS}" "PROJECT_DEBUG="
|
||||
"PROJECT_CC=${CMAKE_CXX_COMPILER}" "PROJECT_MPICC=${CMAKE_CXX_COMPILER}" "PROJECT_CFLAGS=${N2P2_BUILD_FLAGS}"
|
||||
"PROJECT_AR=${N2P2_AR}" "APP_CORE=nnp-convert" "APP_TRAIN=nnp-train" "APP=nnp-convert")
|
||||
"PROJECT_CC=${CMAKE_CXX_COMPILER}" "PROJECT_MPICC=${MPI_CXX_COMPILER}" "PROJECT_CFLAGS=${N2P2_BUILD_FLAGS}"
|
||||
"PROJECT_AR=${N2P2_AR}")
|
||||
# echo final flag for debugging
|
||||
message(STATUS "N2P2 BUILD OPTIONS: ${N2P2_BUILD_OPTIONS}")
|
||||
|
||||
@ -73,12 +78,12 @@ if(DOWNLOAD_N2P2)
|
||||
# download compile n2p2 library. much patch MPI calls in LAMMPS interface to accommodate MPI-2 (e.g. for cross-compiling)
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(n2p2_build
|
||||
URL ${N2P2_URL} ${N2P2_FALLBACK}
|
||||
URL ${N2P2_URL}
|
||||
URL_MD5 ${N2P2_MD5}
|
||||
UPDATE_COMMAND ""
|
||||
CONFIGURE_COMMAND ""
|
||||
PATCH_COMMAND sed -i -e "s/\\(MPI_\\(P\\|Unp\\)ack(\\)/\\1(void *) /" src/libnnpif/LAMMPS/InterfaceLammps.cpp
|
||||
BUILD_COMMAND ${N2P2_MAKE} -C <SOURCE_DIR>/src -f makefile libnnpif ${N2P2_BUILD_OPTIONS}
|
||||
BUILD_COMMAND ${N2P2_MAKE} -f makefile libnnpif ${N2P2_BUILD_OPTIONS}
|
||||
BUILD_ALWAYS YES
|
||||
INSTALL_COMMAND ""
|
||||
BUILD_IN_SOURCE 1
|
||||
|
||||
@ -2,52 +2,39 @@
|
||||
set(MLIAP_ENABLE_PYTHON_DEFAULT OFF)
|
||||
if(PKG_PYTHON)
|
||||
find_package(Cythonize QUIET)
|
||||
find_package(Python COMPONENTS NumPy QUIET)
|
||||
if(Cythonize_FOUND AND Python_NumPy_FOUND)
|
||||
if(Cythonize_FOUND)
|
||||
set(MLIAP_ENABLE_PYTHON_DEFAULT ON)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
|
||||
|
||||
# if ML-PACE package *and* MLIAP with Python is enabled is included we may also include ML-PACE support in ML-IAP
|
||||
set(MLIAP_ENABLE_ACE_DEFAULT OFF)
|
||||
if(PKG_ML-PACE)
|
||||
set(MLIAP_ENABLE_ACE_DEFAULT ON)
|
||||
endif()
|
||||
|
||||
option(MLIAP_ENABLE_ACE "Build ML-IAP package with ACE support" ${MLIAP_ENABLE_ACE_DEFAULT})
|
||||
|
||||
if(MLIAP_ENABLE_PYTHON)
|
||||
find_package(Cythonize REQUIRED)
|
||||
find_package(Python COMPONENTS NumPy REQUIRED)
|
||||
if(NOT PKG_PYTHON)
|
||||
message(FATAL_ERROR "Must enable PYTHON package for including Python support in ML-IAP")
|
||||
endif()
|
||||
if(Python_VERSION VERSION_LESS 3.6)
|
||||
message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later")
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
if(PYTHONLIBS_VERSION_STRING VERSION_LESS 3.6)
|
||||
message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later")
|
||||
endif()
|
||||
else()
|
||||
if(Python_VERSION VERSION_LESS 3.6)
|
||||
message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython)
|
||||
file(GLOB MLIAP_CYTHON_SRC CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx)
|
||||
set(MLIAP_CYTHON_SRC ${LAMMPS_SOURCE_DIR}/ML-IAP/mliap_model_python_couple.pyx)
|
||||
get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_SRC} NAME_WE)
|
||||
file(MAKE_DIRECTORY ${MLIAP_BINARY_DIR})
|
||||
foreach(MLIAP_CYTHON_FILE ${MLIAP_CYTHON_SRC})
|
||||
get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_FILE} NAME_WE)
|
||||
add_custom_command(OUTPUT ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.h
|
||||
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${MLIAP_CYTHON_FILE} ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
|
||||
COMMAND ${Cythonize_EXECUTABLE} -3 ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
|
||||
WORKING_DIRECTORY ${MLIAP_BINARY_DIR}
|
||||
MAIN_DEPENDENCY ${MLIAP_CYTHON_FILE}
|
||||
COMMENT "Generating C++ sources with cythonize...")
|
||||
target_sources(lammps PRIVATE ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp)
|
||||
endforeach()
|
||||
add_custom_command(OUTPUT ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.h
|
||||
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${MLIAP_CYTHON_SRC} ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
|
||||
COMMAND ${Cythonize_EXECUTABLE} -3 ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx
|
||||
WORKING_DIRECTORY ${MLIAP_BINARY_DIR}
|
||||
MAIN_DEPENDENCY ${MLIAP_CYTHON_SRC}
|
||||
COMMENT "Generating C++ sources with cythonize...")
|
||||
target_compile_definitions(lammps PRIVATE -DMLIAP_PYTHON)
|
||||
target_sources(lammps PRIVATE ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp)
|
||||
target_include_directories(lammps PRIVATE ${MLIAP_BINARY_DIR})
|
||||
endif()
|
||||
|
||||
if(MLIAP_ENABLE_ACE)
|
||||
if(NOT PKG_ML-PACE)
|
||||
message(FATAL_ERROR "Must enable ML-PACE package for including ACE support in ML-IAP")
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DMLIAP_ACE)
|
||||
endif()
|
||||
|
||||
@ -1,50 +1,25 @@
|
||||
# PACE library support for ML-PACE package
|
||||
|
||||
# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
|
||||
if(POLICY CMP0135)
|
||||
cmake_policy(SET CMP0135 OLD)
|
||||
endif()
|
||||
|
||||
set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
|
||||
set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
|
||||
set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.4.9.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
|
||||
set(PACELIB_MD5 "4db54962fbd6adcf8c18d46e1798ceb5" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
|
||||
mark_as_advanced(PACELIB_URL)
|
||||
mark_as_advanced(PACELIB_MD5)
|
||||
GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
|
||||
|
||||
# LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo,
|
||||
# to make it easier to check local build without going through the public github releases
|
||||
if(LOCAL_ML-PACE)
|
||||
set(lib-pace "${LOCAL_ML-PACE}")
|
||||
else()
|
||||
# download library sources to build folder
|
||||
if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz)
|
||||
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
|
||||
endif()
|
||||
if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
|
||||
message(STATUS "Downloading ${PACELIB_URL}")
|
||||
file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
|
||||
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
|
||||
if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}"))
|
||||
message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
|
||||
file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
|
||||
endif()
|
||||
else()
|
||||
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
|
||||
endif()
|
||||
# download library sources to build folder
|
||||
file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz SHOW_PROGRESS EXPECTED_HASH MD5=${PACELIB_MD5})
|
||||
|
||||
# uncompress downloaded sources
|
||||
execute_process(
|
||||
COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace*
|
||||
COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz
|
||||
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
|
||||
)
|
||||
|
||||
# uncompress downloaded sources
|
||||
execute_process(
|
||||
COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace*
|
||||
COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz
|
||||
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
|
||||
)
|
||||
get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace)
|
||||
endif()
|
||||
file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE)
|
||||
file(GLOB PACE_EVALUATOR_SOURCES ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE/*.cpp)
|
||||
list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp)
|
||||
|
||||
add_subdirectory(${lib-pace} build-pace)
|
||||
add_library(pace STATIC ${PACE_EVALUATOR_SOURCES})
|
||||
set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE})
|
||||
target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR})
|
||||
target_link_libraries(lammps PRIVATE pace)
|
||||
|
||||
if(CMAKE_PROJECT_NAME STREQUAL "lammps")
|
||||
target_link_libraries(lammps PRIVATE pace)
|
||||
endif()
|
||||
|
||||
@ -16,18 +16,15 @@ if(DOWNLOAD_QUIP)
|
||||
set(temp "${temp}DEFINES += -DGETARG_F2003 -DFORTRAN_UNDERSCORE\n")
|
||||
set(temp "${temp}F95FLAGS += -fpp -free -fPIC\n")
|
||||
set(temp "${temp}F77FLAGS += -fpp -fixed -fPIC\n")
|
||||
set(temp "${temp}F95_PRE_FILENAME_FLAG = -Tf\n")
|
||||
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU)
|
||||
# quip library uses GNU fortran extensions. If any more restrictive standards are set, reset them
|
||||
string(REGEX REPLACE -std=f[0-9]+ -std=gnu _fopt "${CMAKE_Fortran_FLAGS_${BTYPE}}")
|
||||
set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E -x f95-cpp-input\nOPTIM=${_fopt} -fmax-stack-var-size=6553600\n")
|
||||
set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E -x f95-cpp-input\nOPTIM=${CMAKE_Fortran_FLAGS_${BTYPE}}\n")
|
||||
set(temp "${temp}DEFINES += -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE\n")
|
||||
set(temp "${temp}F95FLAGS += -x f95-cpp-input -ffree-line-length-none -ffree-form -fno-second-underscore -fPIC\n")
|
||||
set(temp "${temp}F77FLAGS += -x f77-cpp-input -fno-second-underscore -fPIC\n")
|
||||
else()
|
||||
message(FATAL_ERROR "The ${CMAKE_Fortran_COMPILER_ID} Fortran compiler is not (yet) supported for building QUIP")
|
||||
endif()
|
||||
set(temp "${temp}CFLAGS += -fPIC -Wno-return-mismatch \nCPLUSPLUSFLAGS += -fPIC -Wno-return-mismatch\nAR_ADD=src\n")
|
||||
set(temp "${temp}CFLAGS += -fPIC \nCPLUSPLUSFLAGS += -fPIC\nAR_ADD=src\n")
|
||||
set(temp "${temp}MATH_LINKOPTS=")
|
||||
foreach(flag ${BLAS_LIBRARIES})
|
||||
set(temp "${temp} ${flag}")
|
||||
@ -35,8 +32,7 @@ if(DOWNLOAD_QUIP)
|
||||
foreach(flag ${LAPACK_LIBRARIES})
|
||||
set(temp "${temp} ${flag}")
|
||||
endforeach()
|
||||
# Fix cmake crashing when MATH_LINKOPTS not set, required for e.g. recent Cray Programming Environment
|
||||
set(temp "${temp} -L/_DUMMY_PATH_\n")
|
||||
set(temp "${temp}\n")
|
||||
set(temp "${temp}PYTHON=python\nPIP=pip\nEXTRA_LINKOPTS=\n")
|
||||
set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n")
|
||||
set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n")
|
||||
@ -46,7 +42,6 @@ if(DOWNLOAD_QUIP)
|
||||
file(WRITE ${CMAKE_BINARY_DIR}/quip.config "${temp}")
|
||||
|
||||
message(STATUS "QUIP download via git requested - we will build our own")
|
||||
set(CMAKE_EP_GIT_REMOTE_UPDATE_STRATEGY CHECKOUT)
|
||||
# QUIP has no releases (except for a tag marking the end of Python 2 support). We use the current "public" branch
|
||||
# The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime.
|
||||
include(ExternalProject)
|
||||
@ -55,18 +50,17 @@ if(DOWNLOAD_QUIP)
|
||||
GIT_TAG origin/public
|
||||
GIT_SHALLOW YES
|
||||
GIT_PROGRESS YES
|
||||
GIT_SUBMODULES "src/fox;src/GAP"
|
||||
PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/quip.config <SOURCE_DIR>/arch/Makefile.lammps
|
||||
CONFIGURE_COMMAND env QUIP_ARCH=lammps make config
|
||||
BUILD_COMMAND env QUIP_ARCH=lammps make -j1 libquip
|
||||
BUILD_COMMAND env QUIP_ARCH=lammps make libquip
|
||||
INSTALL_COMMAND ""
|
||||
BUILD_IN_SOURCE YES
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/libquip.a
|
||||
)
|
||||
ExternalProject_get_property(quip_build SOURCE_DIR)
|
||||
add_library(LAMMPS::QUIP UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::QUIP PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}"
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/libquip.a"
|
||||
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::QUIP)
|
||||
add_dependencies(LAMMPS::QUIP quip_build)
|
||||
|
||||
57
cmake/Modules/Packages/MSCG.cmake
Normal file
57
cmake/Modules/Packages/MSCG.cmake
Normal file
@ -0,0 +1,57 @@
|
||||
find_package(GSL REQUIRED)
|
||||
find_package(MSCG QUIET)
|
||||
if(MSGC_FOUND)
|
||||
set(DOWNLOAD_MSCG_DEFAULT OFF)
|
||||
else()
|
||||
set(DOWNLOAD_MSCG_DEFAULT ON)
|
||||
endif()
|
||||
option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
|
||||
if(DOWNLOAD_MSCG)
|
||||
set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz" CACHE STRING "URL for MSCG tarball")
|
||||
set(MSCG_MD5 "8c45e269ee13f60b303edd7823866a91" CACHE STRING "MD5 checksum of MSCG tarball")
|
||||
mark_as_advanced(MSCG_URL)
|
||||
mark_as_advanced(MSCG_MD5)
|
||||
|
||||
# CMake cannot pass BLAS or LAPACK library variable to external project if they are a list
|
||||
list(LENGTH BLAS_LIBRARIES} NUM_BLAS)
|
||||
list(LENGTH LAPACK_LIBRARIES NUM_LAPACK)
|
||||
if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1))
|
||||
message(FATAL_ERROR "Cannot compile downloaded MSCG library due to a technical limitation")
|
||||
endif()
|
||||
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(mscg_build
|
||||
URL ${MSCG_URL}
|
||||
URL_MD5 ${MSCG_MD5}
|
||||
SOURCE_SUBDIR src/CMake
|
||||
CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
|
||||
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
|
||||
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
|
||||
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
|
||||
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
BUILD_COMMAND ${CMAKE_COMMAND} --build . --target mscg
|
||||
INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <BINARY_DIR>/libmscg.a
|
||||
)
|
||||
ExternalProject_get_property(mscg_build BINARY_DIR)
|
||||
ExternalProject_get_property(mscg_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY ${SOURCE_DIR}/src)
|
||||
add_library(LAMMPS::MSCG UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::MSCG PROPERTIES
|
||||
IMPORTED_LOCATION "${BINARY_DIR}/libmscg.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src"
|
||||
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::MSCG)
|
||||
add_dependencies(LAMMPS::MSCG mscg_build)
|
||||
else()
|
||||
find_package(MSCG)
|
||||
if(NOT MSCG_FOUND)
|
||||
message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIR, or set DOWNLOAD_MSCG=ON to download it")
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE MSCG::MSCG)
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE GSL::gsl ${LAPACK_LIBRARIES})
|
||||
@ -1,9 +0,0 @@
|
||||
# fix phonon may only be installed if also the FFT wrappers from KSPACE are installed
|
||||
if(NOT PKG_KSPACE)
|
||||
get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX)
|
||||
list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/PHONON/fix_phonon.h)
|
||||
set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}")
|
||||
get_target_property(LAMMPS_SOURCES lammps SOURCES)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/PHONON/fix_phonon.cpp)
|
||||
set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}")
|
||||
endif()
|
||||
@ -1,188 +1,105 @@
|
||||
# Plumed2 support for PLUMED package
|
||||
set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
|
||||
set(PLUMED_MODE_VALUES static shared runtime)
|
||||
set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
|
||||
validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
|
||||
string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
|
||||
|
||||
# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
|
||||
if(POLICY CMP0135)
|
||||
cmake_policy(SET CMP0135 OLD)
|
||||
endif()
|
||||
|
||||
# for supporting multiple concurrent plumed2 installations for debugging and testing
|
||||
set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library")
|
||||
mark_as_advanced(PLUMED_SUFFIX)
|
||||
|
||||
if(BUILD_MPI)
|
||||
set(PLUMED_CONFIG_MPI "--enable-mpi")
|
||||
set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
|
||||
set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
|
||||
set(PLUMED_CONFIG_CPP "-I ${MPI_CXX_INCLUDE_PATH}")
|
||||
set(PLUMED_CONFIG_LIB "${MPI_CXX_LIBRARIES}")
|
||||
set(PLUMED_CONFIG_DEP "mpi4win_build")
|
||||
else()
|
||||
set(PLUMED_CONFIG_MPI "--disable-mpi")
|
||||
set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
|
||||
set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
|
||||
set(PLUMED_CONFIG_CPP "")
|
||||
set(PLUMED_CONFIG_LIB "")
|
||||
set(PLUMED_CONFIG_DEP "")
|
||||
endif()
|
||||
if(BUILD_OMP)
|
||||
set(PLUMED_CONFIG_OMP "--enable-openmp")
|
||||
else()
|
||||
set(PLUMED_CONFIG_OMP "--disable-openmp")
|
||||
endif()
|
||||
|
||||
# Note: must also adjust check for supported API versions in
|
||||
# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y
|
||||
set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.2/plumed-src-2.9.2.tgz"
|
||||
CACHE STRING "URL for PLUMED tarball")
|
||||
set(PLUMED_MD5 "04862602a372c1013bdfee2d6d03bace" CACHE STRING "MD5 checksum of PLUMED tarball")
|
||||
|
||||
mark_as_advanced(PLUMED_URL)
|
||||
mark_as_advanced(PLUMED_MD5)
|
||||
GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
|
||||
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
set(CROSS_CONFIGURE mingw64-configure)
|
||||
elseif(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86")
|
||||
set(CROSS_CONFIGURE mingw32-configure)
|
||||
else()
|
||||
message(FATAL_ERROR "Unsupported target system: ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR}")
|
||||
set(PLUMED_LINK_LIBS)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
find_package(LAPACK REQUIRED)
|
||||
find_package(BLAS REQUIRED)
|
||||
find_package(GSL REQUIRED)
|
||||
list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl)
|
||||
find_package(ZLIB QUIET)
|
||||
if(ZLIB_FOUND)
|
||||
list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB)
|
||||
endif()
|
||||
message(STATUS "Downloading and cross-compiling Plumed2 for ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR} with ${CROSS_CONFIGURE}")
|
||||
find_package(FFTW3 QUIET)
|
||||
if(FFTW3_FOUND)
|
||||
list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
find_package(PkgConfig QUIET)
|
||||
set(DOWNLOAD_PLUMED_DEFAULT ON)
|
||||
if(PKG_CONFIG_FOUND)
|
||||
pkg_check_modules(PLUMED QUIET plumed)
|
||||
if(PLUMED_FOUND)
|
||||
set(DOWNLOAD_PLUMED_DEFAULT OFF)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
|
||||
if(DOWNLOAD_PLUMED)
|
||||
if(BUILD_MPI)
|
||||
set(PLUMED_CONFIG_MPI "--enable-mpi")
|
||||
set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
|
||||
set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
|
||||
else()
|
||||
set(PLUMED_CONFIG_MPI "--disable-mpi")
|
||||
set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
|
||||
set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
|
||||
endif()
|
||||
if(BUILD_OMP)
|
||||
set(PLUMED_CONFIG_OMP "--enable-openmp")
|
||||
else()
|
||||
set(PLUMED_CONFIG_OMP "--disable-openmp")
|
||||
endif()
|
||||
message(STATUS "PLUMED download requested - we will build our own")
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed.a")
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
|
||||
endif()
|
||||
|
||||
set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.2/plumed-src-2.7.2.tgz" CACHE STRING "URL for PLUMED tarball")
|
||||
set(PLUMED_MD5 "cfa0b4dd90a81c25d3302e8d97bfeaea" CACHE STRING "MD5 checksum of PLUMED tarball")
|
||||
|
||||
mark_as_advanced(PLUMED_URL)
|
||||
mark_as_advanced(PLUMED_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(plumed_build
|
||||
URL ${PLUMED_URL} ${PLUMED_FALLBACK}
|
||||
URL ${PLUMED_URL}
|
||||
URL_MD5 ${PLUMED_MD5}
|
||||
BUILD_IN_SOURCE 1
|
||||
CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic
|
||||
--disable-python --enable-cxx=11
|
||||
--enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves
|
||||
${PLUMED_CONFIG_OMP}
|
||||
${PLUMED_CONFIG_MPI}
|
||||
CXX=${PLUMED_CONFIG_CXX}
|
||||
CC=${PLUMED_CONFIG_CC}
|
||||
CPPFLAGS=${PLUMED_CONFIG_CPP}
|
||||
LIBS=${PLUMED_CONFIG_LIB}
|
||||
INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS "<SOURCE_DIR>/src/lib/install/libplumed.a" "<SOURCE_DIR>/src/lib/install/plumed.exe"
|
||||
DEPENDS "${PLUMED_MPI_CONFIG_DEP}"
|
||||
)
|
||||
ExternalProject_Get_Property(plumed_build SOURCE_DIR)
|
||||
set(PLUMED_BUILD_DIR ${SOURCE_DIR})
|
||||
set(PLUMED_INSTALL_DIR ${PLUMED_BUILD_DIR}/src/lib/install)
|
||||
file(MAKE_DIRECTORY ${PLUMED_BUILD_DIR}/src/include)
|
||||
|
||||
add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
|
||||
add_dependencies(LAMMPS::PLUMED plumed_build)
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES
|
||||
IMPORTED_LOCATION "${PLUMED_INSTALL_DIR}/libplumed.a"
|
||||
INTERFACE_LINK_LIBRARIES "-Wl,--image-base -Wl,0x10000000 -lfftw3 -lz -fstack-protector -lssp -fopenmp"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_BUILD_DIR}/src/include")
|
||||
|
||||
add_custom_target(plumed_copy ALL ${CMAKE_COMMAND} -E rm -rf ${CMAKE_BINARY_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/plumed_patches
|
||||
COMMAND ${CMAKE_COMMAND} -E copy ${PLUMED_INSTALL_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/plumed.exe
|
||||
COMMAND ${CMAKE_COMMAND} -E copy_directory ${PLUMED_BUILD_DIR}/patches ${CMAKE_BINARY_DIR}/patches
|
||||
BYPRODUCTS ${CMAKE_BINARY_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/patches
|
||||
DEPENDS plumed_build
|
||||
COMMENT "Copying Plumed files"
|
||||
)
|
||||
if(CMAKE_PROJECT_NAME STREQUAL "lammps")
|
||||
target_link_libraries(lammps INTERFACE LAMMPS::PLUMED)
|
||||
endif()
|
||||
|
||||
else()
|
||||
|
||||
set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
|
||||
set(PLUMED_MODE_VALUES static shared runtime)
|
||||
set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
|
||||
validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
|
||||
string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
|
||||
|
||||
set(PLUMED_LINK_LIBS)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
find_package(LAPACK REQUIRED)
|
||||
find_package(BLAS REQUIRED)
|
||||
find_package(GSL REQUIRED)
|
||||
list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl)
|
||||
find_package(ZLIB QUIET)
|
||||
if(ZLIB_FOUND)
|
||||
list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB)
|
||||
endif()
|
||||
find_package(FFTW3 QUIET)
|
||||
if(FFTW3_FOUND)
|
||||
list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
find_package(PkgConfig QUIET)
|
||||
set(DOWNLOAD_PLUMED_DEFAULT ON)
|
||||
if(PKG_CONFIG_FOUND)
|
||||
pkg_check_modules(PLUMED QUIET plumed)
|
||||
if(PLUMED_FOUND)
|
||||
set(DOWNLOAD_PLUMED_DEFAULT OFF)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
|
||||
if(DOWNLOAD_PLUMED)
|
||||
message(STATUS "PLUMED download requested - we will build our own")
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}")
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}")
|
||||
endif()
|
||||
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(plumed_build
|
||||
URL ${PLUMED_URL} ${PLUMED_FALLBACK}
|
||||
URL_MD5 ${PLUMED_MD5}
|
||||
BUILD_IN_SOURCE 1
|
||||
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
|
||||
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
|
||||
${CONFIGURE_REQUEST_PIC}
|
||||
--enable-modules=all
|
||||
--enable-cxx=11
|
||||
--disable-python
|
||||
${PLUMED_CONFIG_MPI}
|
||||
${PLUMED_CONFIG_OMP}
|
||||
CXX=${PLUMED_CONFIG_CXX}
|
||||
CC=${PLUMED_CONFIG_CC}
|
||||
BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS}
|
||||
)
|
||||
ExternalProject_get_property(plumed_build INSTALL_DIR)
|
||||
add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
|
||||
add_dependencies(LAMMPS::PLUMED plumed_build)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
|
||||
endif()
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
|
||||
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
|
||||
if(CMAKE_PROJECT_NAME STREQUAL "lammps")
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::PLUMED)
|
||||
endif()
|
||||
else()
|
||||
find_package(PkgConfig REQUIRED)
|
||||
pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX})
|
||||
add_library(LAMMPS::PLUMED INTERFACE IMPORTED)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.static)
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.shared)
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${PLUMED_SUFFIX}Kernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
|
||||
include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.runtime)
|
||||
endif()
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}")
|
||||
if(CMAKE_PROJECT_NAME STREQUAL "lammps")
|
||||
target_link_libraries(lammps PUBLIC LAMMPS::PLUMED)
|
||||
endif()
|
||||
BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS}
|
||||
)
|
||||
ExternalProject_get_property(plumed_build INSTALL_DIR)
|
||||
add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
|
||||
add_dependencies(LAMMPS::PLUMED plumed_build)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumedWrapper.a INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
|
||||
endif()
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
|
||||
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
|
||||
else()
|
||||
find_package(PkgConfig REQUIRED)
|
||||
pkg_check_modules(PLUMED REQUIRED plumed)
|
||||
add_library(LAMMPS::PLUMED INTERFACE IMPORTED)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
|
||||
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
|
||||
endif()
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")
|
||||
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}")
|
||||
endif()
|
||||
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::PLUMED)
|
||||
|
||||
@ -1,11 +1,9 @@
|
||||
|
||||
if(NOT Python_INTERPRETER)
|
||||
# backward compatibility with CMake before 3.12 and older LAMMPS documentation
|
||||
if(PYTHON_EXECUTABLE)
|
||||
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
endif()
|
||||
find_package(Python COMPONENTS Interpreter)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
find_package(PythonLibs REQUIRED) # Deprecated since version 3.12
|
||||
target_include_directories(lammps PRIVATE ${PYTHON_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE ${PYTHON_LIBRARIES})
|
||||
else()
|
||||
find_package(Python REQUIRED COMPONENTS Development)
|
||||
target_link_libraries(lammps PRIVATE Python::Python)
|
||||
endif()
|
||||
find_package(Python REQUIRED COMPONENTS Interpreter Development)
|
||||
target_link_libraries(lammps PRIVATE Python::Python)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_PYTHON)
|
||||
|
||||
@ -18,8 +18,6 @@ if(DOWNLOAD_SCAFACOS)
|
||||
set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball")
|
||||
mark_as_advanced(SCAFACOS_URL)
|
||||
mark_as_advanced(SCAFACOS_MD5)
|
||||
GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK)
|
||||
|
||||
|
||||
# version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later.
|
||||
file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
|
||||
@ -32,7 +30,7 @@ if(DOWNLOAD_SCAFACOS)
|
||||
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(scafacos_build
|
||||
URL ${SCAFACOS_URL} ${SCAFACOS_FALLBACK}
|
||||
URL ${SCAFACOS_URL}
|
||||
URL_MD5 ${SCAFACOS_MD5}
|
||||
PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
|
||||
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
|
||||
|
||||
@ -54,5 +54,5 @@ else()
|
||||
if(NOT VORO_FOUND)
|
||||
message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE VORO::voro++)
|
||||
target_link_libraries(lammps PRIVATE VORO::VORO)
|
||||
endif()
|
||||
|
||||
@ -1,9 +1,4 @@
|
||||
find_package(VTK REQUIRED NO_MODULE)
|
||||
include(${VTK_USE_FILE})
|
||||
target_compile_definitions(lammps PRIVATE -DLAMMPS_VTK)
|
||||
if (VTK_MAJOR_VERSION VERSION_LESS 9.0)
|
||||
include(${VTK_USE_FILE})
|
||||
target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES})
|
||||
else()
|
||||
target_link_libraries(lammps PRIVATE VTK::CommonCore VTK::IOCore VTK::CommonDataModel VTK::IOXML VTK::IOLegacy VTK::IOParallelXML)
|
||||
vtk_module_autoinit(TARGETS lammps MODULES VTK::CommonCore VTK::IOCore VTK::CommonDataModel VTK::IOXML VTK::IOLegacy VTK::IOParallelXML)
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES})
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
function(FindStyleHeaders path style_class file_pattern headers)
|
||||
file(GLOB files CONFIGURE_DEPENDS "${path}/${file_pattern}*.h")
|
||||
file(GLOB files "${path}/${file_pattern}*.h")
|
||||
get_property(hlist GLOBAL PROPERTY ${headers})
|
||||
|
||||
foreach(file_name ${files})
|
||||
@ -95,76 +95,73 @@ function(RegisterIntegrateStyle path)
|
||||
endfunction(RegisterIntegrateStyle)
|
||||
|
||||
function(RegisterStyles search_path)
|
||||
FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
|
||||
FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid
|
||||
FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body
|
||||
FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force
|
||||
FindStyleHeaders(${search_path} COMMAND_CLASS "[^.]" COMMAND ) # command ) # input
|
||||
FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify
|
||||
FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force
|
||||
FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump
|
||||
FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify
|
||||
FindStyleHeaders(${search_path} GRAN_SUB_MOD_CLASS gran_sub_mod_ GRAN_SUB_MOD ) # gran_sub_mod ) # granular_model
|
||||
FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force
|
||||
FindStyleHeaders(${search_path} INTEGRATE_CLASS "[^.]" INTEGRATE ) # integrate ) # update
|
||||
FindStyleHeaders(${search_path} KSPACE_CLASS "[^.]" KSPACE ) # kspace ) # force
|
||||
FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update
|
||||
FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor
|
||||
FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor
|
||||
FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor
|
||||
FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor
|
||||
FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force
|
||||
FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump
|
||||
FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain
|
||||
FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
|
||||
FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid
|
||||
FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body
|
||||
FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force
|
||||
FindStyleHeaders(${search_path} COMMAND_CLASS "[^.]" COMMAND ) # command ) # input
|
||||
FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify
|
||||
FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force
|
||||
FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump
|
||||
FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify
|
||||
FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force
|
||||
FindStyleHeaders(${search_path} INTEGRATE_CLASS "[^.]" INTEGRATE ) # integrate ) # update
|
||||
FindStyleHeaders(${search_path} KSPACE_CLASS "[^.]" KSPACE ) # kspace ) # force
|
||||
FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update
|
||||
FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor
|
||||
FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor
|
||||
FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor
|
||||
FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor
|
||||
FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force
|
||||
FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump
|
||||
FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain
|
||||
endfunction(RegisterStyles)
|
||||
|
||||
function(RegisterStylesExt search_path extension sources)
|
||||
FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources})
|
||||
FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources})
|
||||
FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources})
|
||||
FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources})
|
||||
FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources})
|
||||
FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources})
|
||||
FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources})
|
||||
FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources})
|
||||
FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources})
|
||||
FindStyleHeadersExt(${search_path} GRAN_SUB_MOD_CLASS ${extension} GRAN_SUB_MOD ${sources})
|
||||
FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources})
|
||||
FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources})
|
||||
FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources})
|
||||
FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources})
|
||||
FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources})
|
||||
FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources})
|
||||
FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources})
|
||||
FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources})
|
||||
FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources})
|
||||
FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources})
|
||||
FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources})
|
||||
FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources})
|
||||
FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources})
|
||||
FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources})
|
||||
FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources})
|
||||
FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources})
|
||||
FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources})
|
||||
FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources})
|
||||
FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources})
|
||||
FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources})
|
||||
FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources})
|
||||
FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources})
|
||||
FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources})
|
||||
FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources})
|
||||
FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources})
|
||||
FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources})
|
||||
FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources})
|
||||
FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources})
|
||||
FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources})
|
||||
FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources})
|
||||
FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources})
|
||||
endfunction(RegisterStylesExt)
|
||||
|
||||
function(GenerateStyleHeaders output_path)
|
||||
message(STATUS "Generating style headers...")
|
||||
GenerateStyleHeader(${output_path} ANGLE angle ) # force
|
||||
GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid
|
||||
GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body
|
||||
GenerateStyleHeader(${output_path} BOND bond ) # force
|
||||
GenerateStyleHeader(${output_path} COMMAND command ) # input
|
||||
GenerateStyleHeader(${output_path} COMPUTE compute ) # modify
|
||||
GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force
|
||||
GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump
|
||||
GenerateStyleHeader(${output_path} FIX fix ) # modify
|
||||
GenerateStyleHeader(${output_path} GRAN_SUB_MOD gran_sub_mod ) # granular_model
|
||||
GenerateStyleHeader(${output_path} IMPROPER improper ) # force
|
||||
GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update
|
||||
GenerateStyleHeader(${output_path} KSPACE kspace ) # force
|
||||
GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update
|
||||
GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor
|
||||
GenerateStyleHeader(${output_path} PAIR pair ) # force
|
||||
GenerateStyleHeader(${output_path} READER reader ) # read_dump
|
||||
GenerateStyleHeader(${output_path} REGION region ) # domain
|
||||
GenerateStyleHeader(${output_path} ANGLE angle ) # force
|
||||
GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid
|
||||
GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body
|
||||
GenerateStyleHeader(${output_path} BOND bond ) # force
|
||||
GenerateStyleHeader(${output_path} COMMAND command ) # input
|
||||
GenerateStyleHeader(${output_path} COMPUTE compute ) # modify
|
||||
GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force
|
||||
GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump
|
||||
GenerateStyleHeader(${output_path} FIX fix ) # modify
|
||||
GenerateStyleHeader(${output_path} IMPROPER improper ) # force
|
||||
GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update
|
||||
GenerateStyleHeader(${output_path} KSPACE kspace ) # force
|
||||
GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update
|
||||
GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor
|
||||
GenerateStyleHeader(${output_path} PAIR pair ) # force
|
||||
GenerateStyleHeader(${output_path} READER reader ) # read_dump
|
||||
GenerateStyleHeader(${output_path} REGION region ) # domain
|
||||
endfunction(GenerateStyleHeaders)
|
||||
|
||||
function(DetectBuildSystemConflict lammps_src_dir)
|
||||
@ -187,7 +184,7 @@ endfunction(DetectBuildSystemConflict)
|
||||
|
||||
|
||||
function(FindPackagesHeaders path style_class file_pattern headers)
|
||||
file(GLOB files CONFIGURE_DEPENDS "${path}/${file_pattern}*.h")
|
||||
file(GLOB files "${path}/${file_pattern}*.h")
|
||||
get_property(plist GLOBAL PROPERTY ${headers})
|
||||
|
||||
foreach(file_name ${files})
|
||||
|
||||
@ -6,7 +6,7 @@ if(ENABLE_TESTING)
|
||||
find_program(VALGRIND_BINARY NAMES valgrind)
|
||||
# generate custom suppression file
|
||||
file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "\n")
|
||||
file(GLOB VALGRIND_SUPPRESSION_FILES CONFIGURE_DEPENDS ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
|
||||
file(GLOB VALGRIND_SUPPRESSION_FILES ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
|
||||
foreach(SUPP ${VALGRIND_SUPPRESSION_FILES})
|
||||
file(READ ${SUPP} SUPPRESSIONS)
|
||||
file(APPEND ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "${SUPPRESSIONS}")
|
||||
@ -18,33 +18,29 @@ if(ENABLE_TESTING)
|
||||
|
||||
# we need to build and link a LOT of tester executables, so it is worth checking if
|
||||
# a faster linker is available. requires GNU or Clang compiler, newer CMake.
|
||||
# also only verified with Fedora Linux > 30 and Ubuntu 18.04 or 22.04+(Ubuntu 20.04 fails)
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Linux")
|
||||
AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang")))
|
||||
if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND
|
||||
((CMAKE_DISTRO_VERSION VERSION_LESS_EQUAL 18.04) OR (CMAKE_DISTRO_VERSION VERSION_GREATER_EQUAL 22.04)))
|
||||
# also only verified with Fedora Linux > 30 and Ubuntu <= 18.04 (Ubuntu 20.04 fails)
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
|
||||
AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
|
||||
OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang")))
|
||||
if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND (CMAKE_DISTRO_VERSION VERSION_LESS_EQUAL 18.04))
|
||||
OR ((CMAKE_LINUX_DISTRO STREQUAL "Fedora") AND (CMAKE_DISTRO_VERSION VERSION_GREATER 30)))
|
||||
include(CheckCXXCompilerFlag)
|
||||
set(CMAKE_CUSTOM_LINKER_DEFAULT default)
|
||||
check_cxx_compiler_flag(-fuse-ld=mold HAVE_MOLD_LINKER_FLAG)
|
||||
check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG)
|
||||
check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG)
|
||||
check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER_FLAG)
|
||||
find_program(HAVE_MOLD_LINKER_BIN ld.mold)
|
||||
find_program(HAVE_LLD_LINKER_BIN lld ld.lld)
|
||||
find_program(HAVE_GOLD_LINKER_BIN ld.gold)
|
||||
find_program(HAVE_BFD_LINKER_BIN ld.bfd)
|
||||
if(HAVE_MOLD_LINKER_FLAG AND HAVE_MOLD_LINKER_BIN)
|
||||
set(CMAKE_CUSTOM_LINKER_DEFAULT mold)
|
||||
elseif(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN)
|
||||
if(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN)
|
||||
set(CMAKE_CUSTOM_LINKER_DEFAULT lld)
|
||||
elseif(HAVE_GOLD_LINKER_FLAG AND HAVE_GOLD_LINKER_BIN)
|
||||
set(CMAKE_CUSTOM_LINKER_DEFAULT gold)
|
||||
elseif(HAVE_BFD_LINKER_FLAG AND HAVE_BFD_LINKER_BIN)
|
||||
set(CMAKE_CUSTOM_LINKER_DEFAULT bfd)
|
||||
endif()
|
||||
set(CMAKE_CUSTOM_LINKER_VALUES mold lld gold bfd default)
|
||||
set(CMAKE_CUSTOM_LINKER ${CMAKE_CUSTOM_LINKER_DEFAULT} CACHE STRING "Choose a custom linker for faster linking (mold, lld, gold, bfd, default)")
|
||||
set(CMAKE_CUSTOM_LINKER_VALUES lld gold bfd default)
|
||||
set(CMAKE_CUSTOM_LINKER ${CMAKE_CUSTOM_LINKER_DEFAULT} CACHE STRING "Choose a custom linker for faster linking (lld, gold, bfd, default)")
|
||||
validate_option(CMAKE_CUSTOM_LINKER CMAKE_CUSTOM_LINKER_VALUES)
|
||||
mark_as_advanced(CMAKE_CUSTOM_LINKER)
|
||||
if(NOT "${CMAKE_CUSTOM_LINKER}" STREQUAL "default")
|
||||
@ -66,8 +62,16 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
|
||||
option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
|
||||
mark_as_advanced(ENABLE_COVERAGE)
|
||||
if(ENABLE_COVERAGE)
|
||||
target_compile_options(lammps PUBLIC --coverage)
|
||||
target_link_options(lammps PUBLIC --coverage)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.13)
|
||||
if(CMAKE_CXX_FLAGS)
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
|
||||
else()
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} --coverage")
|
||||
endif()
|
||||
else()
|
||||
target_compile_options(lammps PUBLIC --coverage)
|
||||
target_link_options(lammps PUBLIC --coverage)
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
@ -102,16 +106,24 @@ endif()
|
||||
#######################################
|
||||
# select code sanitizer options
|
||||
#######################################
|
||||
set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, hwaddress, leak, thread, undefined)")
|
||||
set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)")
|
||||
mark_as_advanced(ENABLE_SANITIZER)
|
||||
set(ENABLE_SANITIZER_VALUES none address hwaddress leak thread undefined)
|
||||
set(ENABLE_SANITIZER_VALUES none address leak thread undefined)
|
||||
set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES})
|
||||
validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES)
|
||||
string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER)
|
||||
if(NOT ENABLE_SANITIZER STREQUAL "none")
|
||||
if((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
|
||||
target_compile_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER})
|
||||
target_link_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER})
|
||||
if(CMAKE_VERSION VERSION_LESS 3.13)
|
||||
if(CMAKE_CXX_FLAGS)
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=${ENABLE_SANITIZER}")
|
||||
else()
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} -fsanitize=${ENABLE_SANITIZER}")
|
||||
endif()
|
||||
else()
|
||||
target_compile_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER})
|
||||
target_link_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER})
|
||||
endif()
|
||||
else()
|
||||
message(WARNING "ENABLE_SANITIZER option not supported by ${CMAKE_CXX_COMPILER_ID} compilers. Ignoring.")
|
||||
set(ENABLE_SANITIZER "none")
|
||||
|
||||
@ -3,9 +3,6 @@ if(BUILD_TOOLS)
|
||||
target_compile_definitions(binary2txt PRIVATE -DLAMMPS_${LAMMPS_SIZES})
|
||||
install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
|
||||
add_executable(stl_bin2txt ${LAMMPS_TOOLS_DIR}/stl_bin2txt.cpp)
|
||||
install(TARGETS stl_bin2txt DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
|
||||
include(CheckGeneratorSupport)
|
||||
if(CMAKE_GENERATOR_SUPPORT_FORTRAN)
|
||||
include(CheckLanguage)
|
||||
@ -26,19 +23,37 @@ if(BUILD_TOOLS)
|
||||
|
||||
enable_language(C)
|
||||
get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
|
||||
file(GLOB MSI2LMP_SOURCES CONFIGURE_DEPENDS ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
|
||||
file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
|
||||
add_executable(msi2lmp ${MSI2LMP_SOURCES})
|
||||
if(STANDARD_MATH_LIB)
|
||||
target_link_libraries(msi2lmp PRIVATE ${STANDARD_MATH_LIB})
|
||||
endif()
|
||||
target_link_libraries(msi2lmp PRIVATE ${MATH_LIBRARIES})
|
||||
install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
|
||||
|
||||
add_subdirectory(${LAMMPS_TOOLS_DIR}/phonon ${CMAKE_BINARY_DIR}/phana_build)
|
||||
endif()
|
||||
|
||||
if(BUILD_LAMMPS_GUI)
|
||||
get_filename_component(LAMMPS_GUI_DIR ${LAMMPS_SOURCE_DIR}/../tools/lammps-gui ABSOLUTE)
|
||||
get_filename_component(LAMMPS_GUI_BIN ${CMAKE_BINARY_DIR}/lammps-gui-build ABSOLUTE)
|
||||
add_subdirectory(${LAMMPS_GUI_DIR} ${LAMMPS_GUI_BIN})
|
||||
if(BUILD_LAMMPS_SHELL)
|
||||
find_package(PkgConfig REQUIRED)
|
||||
pkg_check_modules(READLINE IMPORTED_TARGET REQUIRED readline)
|
||||
if(NOT LAMMPS_EXCEPTIONS)
|
||||
message(WARNING "The LAMMPS shell needs LAMMPS_EXCEPTIONS enabled for full functionality")
|
||||
endif()
|
||||
|
||||
# include resource compiler to embed icons into the executable on Windows
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
enable_language(RC)
|
||||
set(ICON_RC_FILE ${LAMMPS_TOOLS_DIR}/lammps-shell/lmpicons.rc)
|
||||
endif()
|
||||
|
||||
add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp ${ICON_RC_FILE})
|
||||
target_include_directories(lammps-shell PRIVATE ${LAMMPS_TOOLS_DIR}/lammps-shell)
|
||||
|
||||
# workaround for broken readline pkg-config file on FreeBSD
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "FreeBSD")
|
||||
target_include_directories(lammps-shell PRIVATE /usr/local/include)
|
||||
endif()
|
||||
target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE)
|
||||
install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
install(DIRECTORY ${LAMMPS_TOOLS_DIR}/lammps-shell/icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/)
|
||||
install(FILES ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/)
|
||||
endif()
|
||||
|
||||
|
||||
|
||||
47
cmake/Modules/YAML.cmake
Normal file
47
cmake/Modules/YAML.cmake
Normal file
@ -0,0 +1,47 @@
|
||||
message(STATUS "Downloading and building YAML library")
|
||||
|
||||
include(ExternalProject)
|
||||
set(YAML_URL "https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz" CACHE STRING "URL for libyaml tarball")
|
||||
set(YAML_MD5 "bb15429d8fb787e7d3f1c83ae129a999" CACHE STRING "MD5 checksum of libyaml tarball")
|
||||
mark_as_advanced(YAML_URL)
|
||||
mark_as_advanced(YAML_MD5)
|
||||
|
||||
# support cross-compilation to windows
|
||||
if(CMAKE_CROSSCOMPILING AND (CMAKE_SYSTEM_NAME STREQUAL "Windows"))
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86")
|
||||
set(YAML_CROSS_HOST --host=i686-mingw64)
|
||||
elseif(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
set(YAML_CROSS_HOST --host=x86_64-mingw64)
|
||||
else()
|
||||
message(FATAL_ERROR "Unsupported cross-compilation "
|
||||
" for ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR}"
|
||||
" on ${CMAKE_HOST_SYSTEM}/${CMAKE_HOST_SYSTEM_PROCESSOR}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
ExternalProject_Add(libyaml
|
||||
URL ${YAML_URL}
|
||||
URL_MD5 ${YAML_MD5}
|
||||
SOURCE_DIR "${CMAKE_BINARY_DIR}/yaml-src"
|
||||
BINARY_DIR "${CMAKE_BINARY_DIR}/yaml-build"
|
||||
CONFIGURE_COMMAND <SOURCE_DIR>/configure ${CONFIGURE_REQUEST_PIC}
|
||||
CXX=${CMAKE_CXX_COMPILER} CC=${CMAKE_C_COMPILER}
|
||||
--prefix=<INSTALL_DIR> --disable-shared ${YAML_CROSS_HOST}
|
||||
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
TEST_COMMAND "")
|
||||
|
||||
ExternalProject_Get_Property(libyaml INSTALL_DIR)
|
||||
set(YAML_INCLUDE_DIR ${INSTALL_DIR}/include)
|
||||
set(YAML_LIBRARY_DIR ${INSTALL_DIR}/lib)
|
||||
|
||||
# workaround for CMake 3.10 on ubuntu 18.04
|
||||
file(MAKE_DIRECTORY ${YAML_INCLUDE_DIR})
|
||||
file(MAKE_DIRECTORY ${YAML_LIBRARY_DIR})
|
||||
|
||||
set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX})
|
||||
|
||||
add_library(Yaml::Yaml UNKNOWN IMPORTED)
|
||||
set_target_properties(Yaml::Yaml PROPERTIES
|
||||
IMPORTED_LOCATION ${YAML_LIBRARY_PATH}
|
||||
INTERFACE_INCLUDE_DIRECTORIES ${YAML_INCLUDE_DIR})
|
||||
add_dependencies(Yaml::Yaml libyaml)
|
||||
@ -24,14 +24,12 @@ if(GIT_FOUND AND EXISTS ${LAMMPS_DIR}/.git)
|
||||
OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
endif()
|
||||
|
||||
set(temp "${temp}bool LAMMPS_NS::LAMMPS::has_git_info() { return ${temp_git_info}; }\n")
|
||||
set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_commit() { return \"${temp_git_commit}\"; }\n")
|
||||
set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_branch() { return \"${temp_git_branch}\"; }\n")
|
||||
set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_descriptor() { return \"${temp_git_describe}\"; }\n")
|
||||
set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
|
||||
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
|
||||
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
|
||||
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
|
||||
set(temp "${temp}#endif\n\n")
|
||||
|
||||
message(STATUS "Generating lmpgitversion.h...")
|
||||
|
||||
string(REPLACE "\\ " " " LAMMPS_GIT_HEADER "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
|
||||
file(WRITE "${LAMMPS_GIT_HEADER}.tmp" "${temp}" )
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_GIT_HEADER}.tmp" "${LAMMPS_GIT_HEADER}")
|
||||
file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
|
||||
|
||||
@ -20,14 +20,9 @@
|
||||
{ include: [ "@\"kspace_.*.h\"", public, "\"style_kspace.h\"", public ] },
|
||||
{ include: [ "@\"nbin_.*.h\"", public, "\"style_nbin.h\"", public ] },
|
||||
{ include: [ "@\"npair_.*.h\"", public, "\"style_npair.h\"", public ] },
|
||||
{ include: [ "@\"nstencil_.*.h\"", public, "\"style_nstencil.h\"", public ] },
|
||||
{ include: [ "@\"nstenci_.*.h\"", public, "\"style_nstencil.h\"", public ] },
|
||||
{ include: [ "@\"ntopo_.*.h\"", public, "\"style_ntopo.h\"", public ] },
|
||||
{ include: [ "\"fmt/core.h\"", private, "\"fmt/format.h\"", public ] },
|
||||
{ include: [ "<float.h>", public, "<cfloat>", public ] },
|
||||
{ include: [ "\"float.h\"", public, "<cfloat>", public ] },
|
||||
{ include: [ "<limits.h>", public, "<climits>", public ] },
|
||||
{ include: [ "\"limits.h\"", public, "<climits>", public ] },
|
||||
{ include: [ "<stdio.h>", public, "<cstdio>", public ] },
|
||||
{ include: [ "<bits/types/struct_rusage.h>", private, "<sys/types.h>", public ] },
|
||||
{ include: [ "<bits/types/struct_tm.h>", private, "<ctime>", public ] },
|
||||
]
|
||||
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 86 KiB |
Binary file not shown.
@ -1,34 +0,0 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<!DOCTYPE plist PUBLIC "-//Apple Computer//DTD PLIST 1.0//EN" "http://www.apple.com/DTDs/PropertyList-1.0.dtd">
|
||||
<plist version="1.0">
|
||||
<dict>
|
||||
<key>CFBundleDevelopmentRegion</key>
|
||||
<string>en-US</string>
|
||||
<key>CFBundleExecutable</key>
|
||||
<string>${MACOSX_BUNDLE_EXECUTABLE_NAME}</string>
|
||||
<key>CFBundleDisplayName</key>
|
||||
<string>The LAMMPS Molecular Dynamics Software</string>
|
||||
<key>CFBundleIconFile</key>
|
||||
<string>lammps</string>
|
||||
<key>CFBundleIdentifier</key>
|
||||
<string>org.lammps.gui</string>
|
||||
<key>CFBundleInfoDictionaryVersion</key>
|
||||
<string>6.0</string>
|
||||
<key>CFBundleLongVersionString</key>
|
||||
<string>${MACOSX_BUNDLE_LONG_VERSION_STRING}</string>
|
||||
<key>CFBundleName</key>
|
||||
<string>LAMMPS_GUI</string>
|
||||
<key>CFBundlePackageType</key>
|
||||
<string>APPL</string>
|
||||
<key>CFBundleShortVersionString</key>
|
||||
<string>${MACOSX_BUNDLE_SHORT_VERSION_STRING}</string>
|
||||
<key>CFBundleSignature</key>
|
||||
<string>????</string>
|
||||
<key>CFBundleVersion</key>
|
||||
<string>${MACOSX_BUNDLE_BUNDLE_VERSION}</string>
|
||||
<key>CSResourcesFileMapped</key>
|
||||
<true/>
|
||||
<key>NSHumanReadableCopyright</key>
|
||||
<string>${MACOSX_BUNDLE_COPYRIGHT}</string>
|
||||
</dict>
|
||||
</plist>
|
||||
@ -1,69 +0,0 @@
|
||||
LAMMPS and LAMMPS GUI universal binaries for macOS (arm64/x86_64)
|
||||
=================================================================
|
||||
|
||||
This package provides universal binaries of LAMMPS and LAMMPS GUI that should
|
||||
run on macOS systems running running macOS version 11 (Big Sur) or newer. Note
|
||||
the binaries are compiled without MPI support and contain a compatible subset
|
||||
of the available packages.
|
||||
|
||||
The following individual commands are included:
|
||||
binary2txt lammps-gui lmp msi2lmp phana stl_bin2txt
|
||||
|
||||
After copying the LAMMPS_GUI folder into your Applications folder, please follow
|
||||
these steps:
|
||||
|
||||
1. Open the Terminal app
|
||||
|
||||
2. Type the following command and press ENTER:
|
||||
|
||||
open ~/.zprofile
|
||||
|
||||
This will open a text editor for modifying the .zprofile file in your home
|
||||
directory.
|
||||
|
||||
3. Add the following lines to the end of the file, save it, and close the editor
|
||||
|
||||
LAMMPS_INSTALL_DIR=/Applications/LAMMPS_GUI.app/Contents
|
||||
LAMMPS_POTENTIALS=${LAMMPS_INSTALL_DIR}/share/lammps/potentials
|
||||
LAMMPS_BENCH_DIR=${LAMMPS_INSTALL_DIR}/share/lammps/bench
|
||||
MSI2LMP_LIBRARY=${LAMMPS_INSTALL_DIR}/share/lammps/frc_files
|
||||
PATH=${LAMMPS_INSTALL_DIR}/bin:$PATH
|
||||
export LAMMPS_POTENTIALS LAMMPS_BENCH_DIR PATH
|
||||
|
||||
4. In your existing terminal, type the following command make the settings active
|
||||
|
||||
source ~/.zprofile
|
||||
|
||||
Note, you don't have to type this in new terminals, since they will apply
|
||||
the changes from .zprofile automatically.
|
||||
|
||||
Note: the above assumes you use the default shell (zsh) that comes with
|
||||
MacOS. If you customized MacOS to use a different shell, you'll need to
|
||||
modify that shell's init file (.cshrc, .bashrc, etc.) instead with
|
||||
appropiate commands to modify the same environment variables.
|
||||
|
||||
5. Try running LAMMPS (which might fail, see step 7)
|
||||
|
||||
lmp -in ${LAMMPS_BENCH_DIR}/in.lj
|
||||
|
||||
6. Try running the LAMMPS GUI
|
||||
|
||||
lammps-gui ${LAMMPS_BENCH_DIR}/in.rhodo
|
||||
|
||||
Depending on the size and resolution of your screen, the fonts may be too
|
||||
small to read. This can be adjusted by setting the environment variable
|
||||
QT_FONT_DPI. The default value would be 72, so to increase the fonts by a
|
||||
third, one can add to the .zprofile file the line
|
||||
|
||||
export QT_FONT_DPI=96
|
||||
|
||||
and reload as shown above.
|
||||
|
||||
7. Give permission to execute the commands (lmp, lammps-gui, msi2lmp, binary2txt, phana, stl_bin2txt)
|
||||
|
||||
MacOS will likely block the initial run of the executables, since they were
|
||||
downloaded from the internet and are missing a known signature from an
|
||||
identified developer. Go to "Settings" and search for "Security settings".
|
||||
It should display a message that an executable like "lmp" was blocked. Press
|
||||
"Open anyway", which might prompt you for your admin credentials. Afterwards
|
||||
"lmp" and the other executables should work as expected.
|
||||
@ -1,80 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
APP_NAME=lammps-gui
|
||||
DESTDIR=${PWD}/../LAMMPS_GUI
|
||||
VERSION="$1"
|
||||
|
||||
echo "Delete old files, if they exist"
|
||||
rm -rf ${DESTDIR} ../LAMMPS_GUI-Linux-amd64*.tar.gz
|
||||
|
||||
echo "Create staging area for deployment and populate"
|
||||
DESTDIR=${DESTDIR} cmake --install . --prefix "/"
|
||||
|
||||
echo "Remove debug info"
|
||||
for s in ${DESTDIR}/bin/* ${DESTDIR}/lib/liblammps*
|
||||
do \
|
||||
test -f $s && strip --strip-debug $s
|
||||
done
|
||||
|
||||
echo "Remove libc, gcc, and X11 related shared libs"
|
||||
rm -f ${DESTDIR}/lib/ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
|
||||
rm -f ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}.so.?
|
||||
rm -f ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}-[0-9].[0-9]*.so
|
||||
rm -f ${DESTDIR}/lib/libX* ${DESTDIR}/lib/libxcb*
|
||||
rm -f ${DESTDIR}/lib/libgcc_s*
|
||||
rm -f ${DESTDIR}/lib/libstdc++*
|
||||
|
||||
# get qt dir
|
||||
QTDIR=$(ldd ${DESTDIR}/bin/lammps-gui | grep libQt5Core | sed -e 's/^.*=> *//' -e 's/libQt5Core.so.*$/qt5/')
|
||||
cat > ${DESTDIR}/bin/qt.conf <<EOF
|
||||
[Paths]
|
||||
Plugins = ../qt5plugins
|
||||
EOF
|
||||
|
||||
# platform plugin
|
||||
mkdir -p ${DESTDIR}/qt5plugins/platforms
|
||||
cp ${QTDIR}/plugins/platforms/libqxcb.so ${DESTDIR}/qt5plugins/platforms
|
||||
|
||||
# get platform plugin dependencies
|
||||
QTDEPS=$(LD_LIBRARY_PATH=${DESTDIR}/lib ldd ${QTDIR}/plugins/platforms/libqxcb.so | grep -v ${DESTDIR} | grep libQt5 | sed -e 's/^.*=> *//' -e 's/\(libQt5.*.so.*\) .*$/\1/')
|
||||
for dep in ${QTDEPS}
|
||||
do \
|
||||
cp ${dep} ${DESTDIR}/lib
|
||||
done
|
||||
|
||||
echo "Add additional plugins for Qt"
|
||||
for dir in styles imageformats
|
||||
do \
|
||||
cp -r ${QTDIR}/plugins/${dir} ${DESTDIR}/qt5plugins/
|
||||
done
|
||||
|
||||
# get imageplugin dependencies
|
||||
for s in ${DESTDIR}/qt5plugins/imageformats/*.so
|
||||
do \
|
||||
QTDEPS=$(LD_LIBRARY_PATH=${DESTDIR}/lib ldd $s | grep -v ${DESTDIR} | grep -E '(libQt5|jpeg)' | sed -e 's/^.*=> *//' -e 's/\(lib.*.so.*\) .*$/\1/')
|
||||
for dep in ${QTDEPS}
|
||||
do \
|
||||
cp ${dep} ${DESTDIR}/lib
|
||||
done
|
||||
done
|
||||
|
||||
echo "Set up wrapper script"
|
||||
MYDIR=$(dirname "$0")
|
||||
cp ${MYDIR}/xdg-open ${DESTDIR}/bin
|
||||
cp ${MYDIR}/linux_wrapper.sh ${DESTDIR}/bin
|
||||
for s in ${DESTDIR}/bin/*
|
||||
do \
|
||||
EXE=$(basename $s)
|
||||
test ${EXE} = linux_wrapper.sh && continue
|
||||
test ${EXE} = qt.conf && continue
|
||||
test ${EXE} = xdg-open && continue
|
||||
ln -s bin/linux_wrapper.sh ${DESTDIR}/${EXE}
|
||||
done
|
||||
|
||||
pushd ..
|
||||
tar -czvvf LAMMPS_GUI-Linux-amd64-${VERSION}.tar.gz LAMMPS_GUI
|
||||
popd
|
||||
|
||||
echo "Cleanup dir"
|
||||
rm -r ${DESTDIR}
|
||||
exit 0
|
||||
@ -1,112 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
APP_NAME=lammps-gui
|
||||
VERSION="$1"
|
||||
|
||||
echo "Delete old files, if they exist"
|
||||
rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS_GUI-macOS-multiarch*.dmg
|
||||
|
||||
echo "Create initial dmg file with macdeployqt"
|
||||
macdeployqt lammps-gui.app -dmg
|
||||
echo "Create writable dmg file"
|
||||
hdiutil convert ${APP_NAME}.dmg -format UDRW -o ${APP_NAME}-rw.dmg
|
||||
|
||||
echo "Mount writeable DMG file in read-write mode. Keep track of device and volume names"
|
||||
DEVICE=$(hdiutil attach -readwrite -noverify ${APP_NAME}-rw.dmg | grep '^/dev/' | sed 1q | awk '{print $1}')
|
||||
VOLUME=$(df | grep ${DEVICE} | sed -e 's/^.*\(\/Volumes\/\)/\1/')
|
||||
sleep 2
|
||||
|
||||
echo "Create link to Application folder and move README and background image files"
|
||||
|
||||
pushd "${VOLUME}"
|
||||
ln -s /Applications .
|
||||
mv ${APP_NAME}.app/Contents/Resources/README.txt .
|
||||
mkdir .background
|
||||
mv ${APP_NAME}.app/Contents/Resources/LAMMPS_DMG_Background.png .background/background.png
|
||||
mv ${APP_NAME}.app LAMMPS_GUI.app
|
||||
cd LAMMPS_GUI.app/Contents
|
||||
|
||||
echo "Attach icons to LAMMPS console and GUI executables"
|
||||
echo "read 'icns' (-16455) \"Resources/lammps.icns\";" > icon.rsrc
|
||||
Rez -a icon.rsrc -o bin/lmp
|
||||
SetFile -a C bin/lmp
|
||||
Rez -a icon.rsrc -o MacOS/lammps-gui
|
||||
SetFile -a C MacOS/lammps-gui
|
||||
rm icon.rsrc
|
||||
popd
|
||||
|
||||
echo 'Tell the Finder to resize the window, set the background,'
|
||||
echo 'change the icon size, place the icons in the right position, etc.'
|
||||
echo '
|
||||
tell application "Finder"
|
||||
tell disk "'${APP_NAME}'"
|
||||
|
||||
-- wait for the image to finish mounting
|
||||
set open_attempts to 0
|
||||
repeat while open_attempts < 4
|
||||
try
|
||||
open
|
||||
delay 1
|
||||
set open_attempts to 5
|
||||
close
|
||||
on error errStr number errorNumber
|
||||
set open_attempts to open_attempts + 1
|
||||
delay 10
|
||||
end try
|
||||
end repeat
|
||||
delay 5
|
||||
|
||||
-- open the image the first time and save a .DS_Store
|
||||
-- just the background and icon setup
|
||||
open
|
||||
set current view of container window to icon view
|
||||
set theViewOptions to the icon view options of container window
|
||||
set background picture of theViewOptions to file ".background:background.png"
|
||||
set arrangement of theViewOptions to not arranged
|
||||
set icon size of theViewOptions to 64
|
||||
delay 5
|
||||
close
|
||||
|
||||
-- next set up the position of the app and Applications symlink
|
||||
-- plus hide all window decorations
|
||||
open
|
||||
update without registering applications
|
||||
tell container window
|
||||
set sidebar width to 0
|
||||
set statusbar visible to false
|
||||
set toolbar visible to false
|
||||
set the bounds to { 100, 40, 868, 640 }
|
||||
set position of item "'LAMMPS_GUI'.app" to { 190, 216 }
|
||||
set position of item "Applications" to { 576, 216 }
|
||||
set position of item "README.txt" to { 190, 400 }
|
||||
end tell
|
||||
update without registering applications
|
||||
delay 5
|
||||
close
|
||||
|
||||
-- one last open and close to check the results
|
||||
open
|
||||
delay 5
|
||||
close
|
||||
end tell
|
||||
delay 1
|
||||
end tell
|
||||
' | osascript
|
||||
|
||||
sync
|
||||
|
||||
echo "Unmount modified disk image and convert to compressed read-only image"
|
||||
hdiutil detach "${DEVICE}"
|
||||
hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg"
|
||||
|
||||
echo "Attach icon to .dmg file"
|
||||
echo "read 'icns' (-16455) \"lammps-gui.app/Contents/Resources/lammps.icns\";" > icon.rsrc
|
||||
Rez -a icon.rsrc -o LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg
|
||||
SetFile -a C LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg
|
||||
rm icon.rsrc
|
||||
|
||||
echo "Delete temporary disk images"
|
||||
rm -f "${APP_NAME}-rw.dmg"
|
||||
rm -f "${APP_NAME}.dmg"
|
||||
|
||||
exit 0
|
||||
@ -1,65 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
APP_NAME=lammps-gui
|
||||
DESTDIR=${PWD}/LAMMPS_GUI
|
||||
SYSROOT="$1"
|
||||
VERSION="$2"
|
||||
|
||||
echo "Delete old files, if they exist"
|
||||
rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64*.zip
|
||||
|
||||
echo "Create staging area for deployment and populate"
|
||||
DESTDIR=${DESTDIR} cmake --install . --prefix "/"
|
||||
|
||||
# no static libs needed
|
||||
rm -rvf ${DESTDIR}/lib
|
||||
# but the LAMMPS lib
|
||||
|
||||
echo "Copying required DLL files"
|
||||
for dll in $(objdump -p *.exe *.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq)
|
||||
do \
|
||||
doskip=0
|
||||
for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32
|
||||
do \
|
||||
test ${dll} = ${skip}.dll && doskip=1
|
||||
done
|
||||
test ${doskip} -eq 1 && continue
|
||||
test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin
|
||||
done
|
||||
|
||||
echo "Copy required Qt plugins"
|
||||
mkdir -p ${DESTDIR}/qt5plugins
|
||||
for plugin in imageformats platforms styles
|
||||
do \
|
||||
cp -r ${SYSROOT}/lib/qt5/plugins/${plugin} ${DESTDIR}/qt5plugins/
|
||||
done
|
||||
|
||||
echo "Check dependencies of DLL files"
|
||||
for dll in $(objdump -p ${DESTDIR}/bin/*.dll ${DESTDIR}/qt5plugins/*/*.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq)
|
||||
do \
|
||||
doskip=0
|
||||
for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32
|
||||
do \
|
||||
test ${dll} = ${skip}.dll && doskip=1
|
||||
done
|
||||
test ${doskip} -eq 1 && continue
|
||||
test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin
|
||||
done
|
||||
|
||||
for dll in $(objdump -p ${DESTDIR}/bin/*.dll ${DESTDIR}/qt5plugins/*/*.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq)
|
||||
do \
|
||||
doskip=0
|
||||
for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32
|
||||
do \
|
||||
test ${dll} = ${skip}.dll && doskip=1
|
||||
done
|
||||
test ${doskip} -eq 1 && continue
|
||||
test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin
|
||||
done
|
||||
|
||||
cat > ${DESTDIR}/bin/qt.conf <<EOF
|
||||
[Paths]
|
||||
Plugins = ../qt5plugins
|
||||
EOF
|
||||
zip -9rvD LAMMPS-Win10-amd64-${VERSION}.zip LAMMPS_GUI
|
||||
|
||||
@ -1,35 +0,0 @@
|
||||
# CMake script to be run post installation to build zipped package
|
||||
|
||||
# clean up old zipfile and deployment tree
|
||||
file(REMOVE LAMMPS_GUI-Win10-amd64.zip)
|
||||
file(REMOVE_RECURSE LAMMPS_GUI)
|
||||
file(RENAME ${INSTNAME} LAMMPS_GUI)
|
||||
|
||||
# move all executables and dlls to main folder and delete bin folder
|
||||
file(GLOB BINFILES LIST_DIRECTORIES FALSE LAMMPS_GUI/bin/*.exe LAMMPS_GUI/bin/*.dll)
|
||||
foreach(bin ${BINFILES})
|
||||
get_filename_component(exe ${bin} NAME)
|
||||
file(RENAME ${bin} LAMMPS_GUI/${exe})
|
||||
endforeach()
|
||||
file(REMOVE_RECURSE LAMMPS_GUI/bin)
|
||||
|
||||
# create qt.conf so Qt will find its plugins
|
||||
file(WRITE LAMMPS_GUI/qt.conf "[Paths]\r\nPlugins = qt5plugins\r\n")
|
||||
|
||||
# initialize environment and then run windeployqt to populate folder with missing dependencies and Qt plugins
|
||||
file(WRITE qtdeploy.bat "@ECHO OFF\r\nset VSCMD_DEBUG=0\r\nCALL ${VC_INIT} x64\r\nset PATH=${QT5_BIN_DIR};%PATH%\r\nwindeployqt --plugindir LAMMPS_GUI/qt5plugins --release LAMMPS_GUI/lammps-gui.exe --no-quick-import --no-webkit2 --no-translations --no-system-d3d-compiler --no-angle --no-opengl-sw\r\n")
|
||||
execute_process(COMMAND cmd.exe /c qtdeploy.bat COMMAND_ECHO STDERR)
|
||||
file(REMOVE qtdeploy.bat)
|
||||
|
||||
# download and uncompress static FFMpeg and gzip binaries
|
||||
file(DOWNLOAD "https://download.lammps.org/thirdparty/ffmpeg-gzip.zip" ffmpeg-gzip.zip)
|
||||
file(WRITE unpackzip.ps1 "Expand-Archive -Path ffmpeg-gzip.zip -DestinationPath LAMMPS_GUI")
|
||||
execute_process(COMMAND powershell -ExecutionPolicy Bypass -File unpackzip.ps1)
|
||||
file(REMOVE unpackzip.ps1)
|
||||
file(REMOVE ffmpeg-gzip.zip)
|
||||
|
||||
# create zip archive
|
||||
file(WRITE makearchive.ps1 "Compress-Archive -Path LAMMPS_GUI -CompressionLevel Optimal -DestinationPath LAMMPS_GUI-Win10-amd64.zip")
|
||||
execute_process(COMMAND powershell -ExecutionPolicy Bypass -File makearchive.ps1)
|
||||
file(REMOVE makearchive.ps1)
|
||||
file(REMOVE_RECURSE LAMMPS_GUI)
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 598 KiB |
Binary file not shown.
@ -1,20 +0,0 @@
|
||||
#!/bin/sh
|
||||
# wrapper for bundled executables
|
||||
|
||||
# reset locale to avoid problems with decimal numbers
|
||||
export LC_ALL=C
|
||||
|
||||
BASEDIR="$(dirname "$0")"
|
||||
EXENAME="$(basename "$0")"
|
||||
|
||||
PATH="${BASEDIR}/bin:${PATH}"
|
||||
|
||||
# append to LD_LIBRARY_PATH to prefer local (newer) libs
|
||||
LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:${BASEDIR}/lib"
|
||||
|
||||
# set some environment variables for LAMMPS etc.
|
||||
LAMMPS_POTENTIALS="${BASEDIR}/share/lammps/potentials"
|
||||
MSI2LMP_LIBRARY="${BASEDIR}/share/lammps/frc_files"
|
||||
export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY PATH
|
||||
|
||||
exec "${BASEDIR}/bin/${EXENAME}" "$@"
|
||||
@ -1,30 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
if [ $# != 2 ]
|
||||
then
|
||||
echo "usage: $0 <pngfile> <iconset name>"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
png="$1"
|
||||
ico="$2"
|
||||
|
||||
if [ ! -f ${png} ]
|
||||
then
|
||||
echo "PNG Image $1 not found"
|
||||
fi
|
||||
|
||||
rm -rf ${ico}.iconset
|
||||
mkdir ${ico}.iconset
|
||||
sips -z 16 16 ${png} --out ${ico}.iconset/icon_16x16.png
|
||||
sips -z 32 32 ${png} --out ${ico}.iconset/icon_16x16@2x.png
|
||||
sips -z 32 32 ${png} --out ${ico}.iconset/icon_32x32.png
|
||||
sips -z 64 64 ${png} --out ${ico}.iconset/icon_32x32@2x.png
|
||||
sips -z 128 128 ${png} --out ${ico}.iconset/icon_128x128.png
|
||||
sips -z 256 256 ${png} --out ${ico}.iconset/icon_128x128@2x.png
|
||||
sips -z 256 256 ${png} --out ${ico}.iconset/icon_256x256.png
|
||||
sips -z 512 512 ${png} --out ${ico}.iconset/icon_256x256@2x.png
|
||||
sips -z 512 512 ${png} --out ${ico}.iconset/icon_512x512.png
|
||||
sips -z 1024 1024 ${png} --out ${ico}.iconset/icon_512x512@2x.png
|
||||
iconutil -c icns ${ico}.iconset
|
||||
rm -rf ${ico}.iconset
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,16 +3,14 @@
|
||||
|
||||
set(ALL_PACKAGES
|
||||
ADIOS
|
||||
AMOEBA
|
||||
ASPHERE
|
||||
ATC
|
||||
AWPMD
|
||||
BOCS
|
||||
BODY
|
||||
BPM
|
||||
BROWNIAN
|
||||
CG-DNA
|
||||
CG-SPICA
|
||||
CG-SDK
|
||||
CLASS2
|
||||
COLLOID
|
||||
COLVARS
|
||||
@ -27,8 +25,6 @@ set(ALL_PACKAGES
|
||||
DPD-SMOOTH
|
||||
DRUDE
|
||||
EFF
|
||||
ELECTRODE
|
||||
EXTRA-COMMAND
|
||||
EXTRA-COMPUTE
|
||||
EXTRA-DUMP
|
||||
EXTRA-FIX
|
||||
@ -44,7 +40,7 @@ set(ALL_PACKAGES
|
||||
KOKKOS
|
||||
KSPACE
|
||||
LATBOLTZ
|
||||
LEPTON
|
||||
LATTE
|
||||
MACHDYN
|
||||
MANIFOLD
|
||||
MANYBODY
|
||||
@ -52,19 +48,20 @@ set(ALL_PACKAGES
|
||||
MDI
|
||||
MEAM
|
||||
MESONT
|
||||
MESSAGE
|
||||
MGPT
|
||||
MISC
|
||||
ML-HDNNP
|
||||
ML-IAP
|
||||
ML-PACE
|
||||
ML-POD
|
||||
ML-QUIP
|
||||
ML-RANN
|
||||
ML-SNAP
|
||||
ML-UF3
|
||||
MOFFF
|
||||
MOLECULE
|
||||
MOLFILE
|
||||
MPIIO
|
||||
MSCG
|
||||
NETCDF
|
||||
OPENMP
|
||||
OPT
|
||||
@ -82,7 +79,6 @@ set(ALL_PACKAGES
|
||||
REACTION
|
||||
REAXFF
|
||||
REPLICA
|
||||
RHEO
|
||||
RIGID
|
||||
SCAFACOS
|
||||
SHOCK
|
||||
|
||||
@ -5,16 +5,14 @@
|
||||
|
||||
set(ALL_PACKAGES
|
||||
ADIOS
|
||||
AMOEBA
|
||||
ASPHERE
|
||||
ATC
|
||||
AWPMD
|
||||
BOCS
|
||||
BODY
|
||||
BPM
|
||||
BROWNIAN
|
||||
CG-DNA
|
||||
CG-SPICA
|
||||
CG-SDK
|
||||
CLASS2
|
||||
COLLOID
|
||||
COLVARS
|
||||
@ -29,8 +27,6 @@ set(ALL_PACKAGES
|
||||
DPD-SMOOTH
|
||||
DRUDE
|
||||
EFF
|
||||
ELECTRODE
|
||||
EXTRA-COMMAND
|
||||
EXTRA-COMPUTE
|
||||
EXTRA-DUMP
|
||||
EXTRA-FIX
|
||||
@ -46,7 +42,7 @@ set(ALL_PACKAGES
|
||||
KOKKOS
|
||||
KSPACE
|
||||
LATBOLTZ
|
||||
LEPTON
|
||||
LATTE
|
||||
MACHDYN
|
||||
MANIFOLD
|
||||
MANYBODY
|
||||
@ -54,19 +50,20 @@ set(ALL_PACKAGES
|
||||
MDI
|
||||
MEAM
|
||||
MESONT
|
||||
MESSAGE
|
||||
MGPT
|
||||
MISC
|
||||
ML-HDNNP
|
||||
ML-IAP
|
||||
ML-PACE
|
||||
ML-POD
|
||||
ML-QUIP
|
||||
ML-RANN
|
||||
ML-SNAP
|
||||
ML-UF3
|
||||
MOFFF
|
||||
MOLECULE
|
||||
MOLFILE
|
||||
MPIIO
|
||||
MSCG
|
||||
NETCDF
|
||||
OPENMP
|
||||
OPT
|
||||
@ -84,7 +81,6 @@ set(ALL_PACKAGES
|
||||
REACTION
|
||||
REAXFF
|
||||
REPLICA
|
||||
RHEO
|
||||
RIGID
|
||||
SCAFACOS
|
||||
SHOCK
|
||||
|
||||
@ -1,15 +1,8 @@
|
||||
# preset that will enable clang/clang++ with support for MPI and OpenMP (on Linux boxes)
|
||||
|
||||
# prefer flang over gfortran, if available
|
||||
find_program(CLANG_FORTRAN NAMES flang-new flang gfortran f95)
|
||||
find_program(CLANG_FORTRAN NAMES flang gfortran f95)
|
||||
set(ENV{OMPI_FC} ${CLANG_FORTRAN})
|
||||
get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME)
|
||||
if ((_tmp_fc STREQUAL "flang") OR (_tmp_fc STREQUAL "flang-new"))
|
||||
set(FC_STD_VERSION "-std=f2018")
|
||||
set(BUILD_MPI OFF)
|
||||
else()
|
||||
set(FC_STD_VERSION "-std=f2003")
|
||||
endif()
|
||||
|
||||
set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
|
||||
@ -17,9 +10,9 @@ set(CMAKE_Fortran_COMPILER ${CLANG_FORTRAN} CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g ${FC_STD_VERSION}" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g -std=f2003" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
@ -28,3 +21,10 @@ set(MPI_CXX "clang++" CACHE STRING "" FORCE)
|
||||
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
|
||||
|
||||
unset(HAVE_OMP_H_INCLUDE CACHE)
|
||||
set(OpenMP_C "clang" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX "clang++" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE)
|
||||
|
||||
@ -1,14 +1,16 @@
|
||||
# Preset that turns on packages with automatic downloads of sources or potentials.
|
||||
# Compilation of libraries like Plumed or ScaFaCoS can take a considerable amount of time.
|
||||
|
||||
set(ALL_PACKAGES KIM MSCG VORONOI PLUMED SCAFACOS MACHDYN MESONT MDI ML-PACE)
|
||||
set(ALL_PACKAGES KIM LATTE MSCG VORONOI PLUMED SCAFACOS MACHDYN MESONT MDI ML-PACE)
|
||||
|
||||
foreach(PKG ${ALL_PACKAGES})
|
||||
set(PKG_${PKG} ON CACHE BOOL "" FORCE)
|
||||
endforeach()
|
||||
|
||||
set(DOWNLOAD_KIM ON CACHE BOOL "" FORCE)
|
||||
set(DOWNLOAD_LATTE ON CACHE BOOL "" FORCE)
|
||||
set(DOWNLOAD_MDI ON CACHE BOOL "" FORCE)
|
||||
set(DOWNLOAD_MSCG ON CACHE BOOL "" FORCE)
|
||||
set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
|
||||
set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
|
||||
set(DOWNLOAD_PACE ON CACHE BOOL "" FORCE)
|
||||
|
||||
@ -3,19 +3,27 @@
|
||||
set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Og -g" CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_DEBUG "-Wall -g" CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(MPI_CXX "g++" CACHE STRING "" FORCE)
|
||||
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
|
||||
set(MPI_C "gcc" CACHE STRING "" FORCE)
|
||||
set(MPI_C_COMPILER "mpicc" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_DEBUG "-Wall -Og -g" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_DEBUG "-Wall -g" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
|
||||
set(MPI_Fortran "gfortran" CACHE STRING "" FORCE)
|
||||
set(MPI_Fortran_COMPILER "mpifort" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Og -g -std=f2003" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -g -std=f2003" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
|
||||
set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
|
||||
unset(HAVE_OMP_H_INCLUDE CACHE)
|
||||
|
||||
set(OpenMP_C "gcc" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX "g++" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE)
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user