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force_fields: Unify and upgrade NequIP and Allegro interfaces (#4898)
This commit is contained in:
Gabriele Tocci
GitHub
parent
f66d47d961
commit
ab353c7fcf
25 changed files with 963 additions and 1707 deletions
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data/Allegro/waterscan-allegro0.8.0.nequip.pth
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data/Allegro/waterscan-allegro0.8.0.nequip.pth
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data/NequIP/waterscan-neq0.16.nequip.pth
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data/NequIP/waterscan-neq0.16.nequip.pth
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@ -1,76 +1,86 @@
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# Nequip and Allegro
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# NequIP and Allegro
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This
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[Colab tutorial](https://colab.research.google.com/github/gabriele16/cp2k/blob/nequip-cp2k-colab/colab/allegro-cp2k-tutorial.ipynb)
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illustrates how to train an equivariant neural network interatomic potential for bulk water using
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the Allegro framework. You will learn how to train a model, deploy it in production, and run
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molecular dynamics simulations in CP2K. The training and inference will be carried out on the GPU
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provided by the Colab environment.
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NequIP and Allegro are frameworks designed for developing interatomic potentials for molecular
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dynamics simulations using deep equivariant neural networks. The methodology and recent
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high-performance upgrades are described in detail in the literature ([](#Batzner2022),
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[](#Musaelian2023), [](#Tan2025)).
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Allegro is designed for constructing highly accurate and scalable interatomic potentials for
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molecular dynamics simulations. The methodology is described in detail in this paper
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([](#Musaelian2023)). An open-source package that implements
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[Allegro](https://github.com/mir-group/allegro), built on the
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[Nequip framework](https://github.com/mir-group/nequip) was developed by the Allegro and NequIP
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authors, A. Musaelian, S. Batzner, A. Johansson, L. Sun, C. J. Owen, M. Kornbluth, B. Kozinsky.
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The CP2K interface is compatible with models trained and compiled with NequIP version >= 0.7.0, and
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it is consistent with the LAMMPS `pair_nequip_allegro` (v0.7.0) integration.
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## Input Section
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Inference in CP2K is performed through the
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[NEQUIP](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP) and
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[ALLEGRO](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ALLEGRO) sections. As an example, the
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relevant section for Allegro (or similarly for NequIP) is:
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Inference in CP2K has been unified and is configured entirely through the
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[NEQUIP](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP) section within the `&NONBONDED`
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forcefield parameters.
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An example of the input configuration:
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```text
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&FORCEFIELD
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&NONBONDED
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&NEQUIP
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MODEL_TYPE NEQUIP # possible choices are NEQUIP or ALLEGRO
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ATOMS H O
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POT_FILE_NAME NequIP/waterscan-neq0.16.nequip.pth
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UNIT_ENERGY eV
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UNIT_FORCES eV*angstrom^-1
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UNIT_LENGTH angstrom
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&END NEQUIP
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&END NONBONDED
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&END FORCEFIELD
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```none
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&ALLEGRO
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ATOMS Si
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PARM_FILE_NAME Allegro/si-deployed.pth
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UNIT_COORDS angstrom
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UNIT_ENERGY eV
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UNIT_FORCES eV*angstrom^-1
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&END ALLEGRO
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```
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where the `si-deployed.pth` refers to the PyTorch model that was deployed using the Allegro
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framework, and the `UNIT` tags refer to the units of the coordinates, energy and forces of the model
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itself. An example for the full input file can be found in the
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[Colab tutorial](https://colab.research.google.com/github/gabriele16/cp2k/blob/nequip-cp2k-colab/colab/allegro-cp2k-tutorial.ipynb)
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and on the regtests, see
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[Allegro_si_MD.inp](https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-allegro/Allegro_si_MD.inp)
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- [MODEL_TYPE](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP.MODEL_TYPE): Specifies the
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architecture of the loaded model (`NEQUIP` or `ALLEGRO`).
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- [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP.ATOMS): Expects a list of
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elements/kinds.
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- [POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP.POT_FILE_NAME): The path to
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the NequIP/Allegro model.
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- **`UNIT_*`**: These tags explicitly define the units for the model's internal lengths, energies,
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and forces.
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### Input details
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Full example input files demonstrating production-ready molecular dynamics setups can be found in
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the CP2K regression tests directory:
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The tag [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ALLEGRO.ATOMS) expects a list of
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elements/kinds in a way and order that is consistent with the YAML file of NequIP and Allegro. If
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this is not done unphysical results will be obtained. Additionally, the atomic coordinates in the
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[COORD](#CP2K_INPUT.FORCE_EVAL.SUBSYS.COORD) or [TOPOLOGY](#CP2K_INPUT.FORCE_EVAL.SUBSYS.TOPOLOGY)
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section have to be provided in a way that is consistent with the YAML file. If this is not done
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unphysical results will be obtained. Spotting such issues is quite straightforward as the energy is
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significantly wrong. For example, by inverting the order of one of the elements in the test
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`regtest-nequip/NequIP_water.inp`, the error with respect to the reference value is of the order of
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1 eV. Additionally, running MD leads rapidly to highly unstable simulations.
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- `tests/Fist/regtest-nequip/water-bulk.inp`
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- `tests/Fist/regtest-allegro/water-bulk.inp`
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## Compiling CP2K with LibTorch
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Running with NequIP or Allegro requires compiling CP2K with the libtorch library. For the CP2K
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binaries running on CPUs installing the toolchain using the flag `--with-libtorch` is enough. To
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benefit from (often significant) GPU acceleration, the precompiled Libtorch library for CUDA can be
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obtained at [https://pytorch.org](https://pytorch.org), for example for CUDA 11.8:
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Running NequIP or Allegro requires compiling CP2K with the LibTorch library. Versions of LibTorch
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(2.4 through 2.7) are supported.
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For CP2K binaries running on CPUs, installing the toolchain using the flag `--with-libtorch` is
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sufficient.
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To benefit from GPU acceleration, either compile LibTorch from scratch or download the precompiled
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LibTorch library for CUDA from [PyTorch](https://pytorch.org) and provide the appropriate path to
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the toolchain script:
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```shell
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wget https://download.pytorch.org/libtorch/cu118/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcu118.zip
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./install_cp2k_toolchain.sh --with-libtorch=<path-to-libtorch-cuda>
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```
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After extracting the libtorch CUDA binaries, the toolchain script `./install_cp2k_toolchain.sh` can
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be run providing the appropriate path with the flag `--with-libtorch=<path-to-libtorch-cuda>`.
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## Validation & Reproducibility
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- **Comparison with LAMMPS:** We have verified that this implementation numerically reproduces the
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results of the LAMMPS `pair_nequip_allegro` plugin.
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- **Data:** The training datasets, model files inside `data/NequIP` and `data/Allegro`, input
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scripts, and parity plots used for validation are available on Zenodo:
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[doi:10.5281/zenodo.18848354](https://doi.org/10.5281/zenodo.18848354).
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## Further Resources
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For additional references on NequIP, Allegro and equivariant neural networks (e3nn) see:
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For additional references on NequIP, Allegro, and equivariant neural networks (e3nn), see:
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- Allegro paper [](#Musaelian2023) and code <https://github.com/mir-group/allegro>
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- NequIP paper [](#Batzner2022) and code <https://github.com/mir-group/nequip>
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- A Tutorial on LAMMPS by the NequIP/Allegro authors is found at the Colab notebook
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[here](https://colab.research.google.com/drive/1yq2UwnET4loJYg_Fptt9kpklVaZvoHnq)
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- For an introduction to e3nn see [e3nn.org](https://e3nn.org) and
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[doi:10.5281/zenodo.7430260](https://dx.doi.org/10.5281/zenodo.7430260)
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- **High-Performance Upgrades:** Paper [](#Tan2025) and source code at
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[github.com/mir-group/pair_nequip_allegro](https://github.com/mir-group/pair_nequip_allegro).
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- **Allegro:** Paper [](#Musaelian2023) and source code at
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[github.com/mir-group/allegro](https://github.com/mir-group/allegro).
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- **NequIP:** Paper [](#Batzner2022) and source code at
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[github.com/mir-group/nequip](https://github.com/mir-group/nequip).
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- **e3nn:** For an introduction to Euclidean neural networks, visit [e3nn.org](https://e3nn.org) and
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[doi:10.5281/zenodo.7430260](https://dx.doi.org/10.5281/zenodo.7430260).
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@ -346,7 +346,6 @@ list(
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manybody_deepmd.F
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manybody_gal21.F
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manybody_gal.F
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manybody_allegro.F
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manybody_nequip.F
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manybody_potential.F
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manybody_siepmann.F
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@ -91,7 +91,7 @@ MODULE bibliography
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Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
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Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
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VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025, &
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Hanasaki2025
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Hanasaki2025, Tan2025
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CONTAINS
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@ -672,6 +672,14 @@ CONTAINS
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source="J. Comput. Chem.", volume="3", pages="227-228", &
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year=1982, doi="10.1002/jcc.540030214")
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CALL add_reference(key=Tan2025, &
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authors=s2a("C. W. Tan", "M. L. Descoteaux", "M. Kotak", "G. de Miranda Nascimento", &
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"S. R. Kavanagh", "L. Zichi", "M. Wang", "A. Saluja", "Y. R. Hu", &
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"T. Smidt", "A. Johansson", "W. C. Witt", "B. Kozinsky", "A. Musaelian"), &
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title="High-performance training and inference for deep equivariant interatomic potentials", &
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source="arXiv", pages="2504.16068", &
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year=2025, doi="10.48550/arXiv.2504.16068")
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CALL add_reference(key=Tao2003, &
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authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
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title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
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@ -230,10 +230,10 @@ CONTAINS
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IF (ANY(potparm%pot(ikind, jkind)%pot%type == gal21_type)) THEN
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full_nl(ikind, jkind) = .TRUE.
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END IF
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IF (ANY(potparm%pot(ikind, jkind)%pot%type == nequip_type)) THEN
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IF (ANY(potparm%pot(ikind, jkind)%pot%type == allegro_type)) THEN
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full_nl(ikind, jkind) = .TRUE.
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END IF
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IF (ANY(potparm%pot(ikind, jkind)%pot%type == allegro_type)) THEN
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IF (ANY(potparm%pot(ikind, jkind)%pot%type == nequip_type)) THEN
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full_nl(ikind, jkind) = .TRUE.
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END IF
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IF (ANY(potparm%pot(ikind, jkind)%pot%type == ace_type)) THEN
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@ -22,14 +22,9 @@ MODULE fist_nonbond_env_types
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fist_neighbor_type
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USE kinds, ONLY: default_string_length,&
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dp
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USE pair_potential_types, ONLY: ace_type,&
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gal21_type,&
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gal_type,&
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nequip_type,&
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pair_potential_pp_release,&
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pair_potential_pp_type,&
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siepmann_type,&
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tersoff_type
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USE pair_potential_types, ONLY: &
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ace_type, allegro_type, gal21_type, gal_type, nequip_type, pair_potential_pp_release, &
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pair_potential_pp_type, siepmann_type, tersoff_type
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USE torch_api, ONLY: torch_model_release,&
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torch_model_type
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#include "./base/base_uses.f90"
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@ -41,7 +36,7 @@ MODULE fist_nonbond_env_types
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PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, &
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fist_nonbond_env_get, fist_nonbond_env_create, &
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fist_nonbond_env_release, pos_type, eam_type, &
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nequip_data_type, allegro_data_type, &
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nequip_data_type, &
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deepmd_data_type, ace_data_type
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! **************************************************************************************************
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@ -61,13 +56,6 @@ MODULE fist_nonbond_env_types
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TYPE(torch_model_type) :: model
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END TYPE nequip_data_type
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TYPE allegro_data_type
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INTEGER, POINTER :: use_indices(:) => NULL()
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REAL(KIND=dp), POINTER :: force(:, :) => NULL()
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REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
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TYPE(torch_model_type) :: model
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END TYPE allegro_data_type
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TYPE deepmd_data_type
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INTEGER, POINTER :: use_indices(:) => NULL()
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REAL(KIND=dp), POINTER :: force(:, :) => NULL()
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@ -124,8 +112,7 @@ MODULE fist_nonbond_env_types
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TYPE(eam_type), DIMENSION(:), POINTER :: eam_data => NULL()
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TYPE(deepmd_data_type), POINTER :: deepmd_data => NULL()
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TYPE(ace_data_type), POINTER :: ace_data => NULL()
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TYPE(nequip_data_type), POINTER :: nequip_data => NULL()
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TYPE(allegro_data_type), POINTER :: allegro_data => NULL()
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TYPE(nequip_data_type), POINTER :: nequip_data => NULL()
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END TYPE fist_nonbond_env_type
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CONTAINS
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@ -157,7 +144,6 @@ CONTAINS
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!> \param ij_kind_full_fac ...
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!> \param eam_data ...
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!> \param nequip_data ...
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!> \param allegro_data ...
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!> \param deepmd_data ...
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!> \param ace_data ...
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!> \param charges ...
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@ -170,7 +156,7 @@ CONTAINS
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shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
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rcore_last_update_pbc, cell_last_update, num_update, last_update, &
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counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, &
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nequip_data, allegro_data, deepmd_data, ace_data, charges)
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nequip_data, deepmd_data, ace_data, charges)
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TYPE(fist_nonbond_env_type), INTENT(IN) :: fist_nonbond_env
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TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
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@ -188,7 +174,6 @@ CONTAINS
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REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ij_kind_full_fac
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TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER :: eam_data
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TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
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TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data
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TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data
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TYPE(ace_data_type), OPTIONAL, POINTER :: ace_data
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REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
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@ -197,7 +182,6 @@ CONTAINS
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IF (PRESENT(potparm14)) potparm14 => fist_nonbond_env%potparm14
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IF (PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
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IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
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IF (PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data
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IF (PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data
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IF (PRESENT(ace_data)) ace_data => fist_nonbond_env%ace_data
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IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
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@ -256,7 +240,6 @@ CONTAINS
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!> \param long_range_correction ...
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!> \param eam_data ...
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!> \param nequip_data ...
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!> \param allegro_data ...
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!> \param deepmd_data ...
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!> \param ace_data ...
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!> \param charges ...
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@ -269,7 +252,7 @@ CONTAINS
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shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
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rcore_last_update_pbc, cell_last_update, num_update, last_update, &
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counter, natom_types, long_range_correction, eam_data, &
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nequip_data, allegro_data, deepmd_data, ace_data, charges)
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nequip_data, deepmd_data, ace_data, charges)
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TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
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TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
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@ -286,7 +269,6 @@ CONTAINS
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REAL(KIND=dp), OPTIONAL :: long_range_correction
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TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER :: eam_data
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TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
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TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data
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TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data
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TYPE(ace_data_type), OPTIONAL, POINTER :: ace_data
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REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
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@ -294,7 +276,6 @@ CONTAINS
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IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
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IF (PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
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IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
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IF (PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data
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IF (PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data
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IF (PRESENT(ace_data)) fist_nonbond_env%ace_data => ace_data
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IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
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@ -368,7 +349,6 @@ CONTAINS
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NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
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NULLIFY (fist_nonbond_env%eam_data)
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NULLIFY (fist_nonbond_env%nequip_data)
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NULLIFY (fist_nonbond_env%allegro_data)
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NULLIFY (fist_nonbond_env%deepmd_data)
|
||||
NULLIFY (fist_nonbond_env%ace_data)
|
||||
NULLIFY (fist_nonbond_env%charges)
|
||||
|
|
@ -503,6 +483,10 @@ CONTAINS
|
|||
fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
|
||||
fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
|
||||
END IF
|
||||
IF (ANY(potparm%pot(idim, jdim)%pot%type == allegro_type)) THEN
|
||||
fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
|
||||
fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
|
||||
END IF
|
||||
ELSE
|
||||
! In case we don't use potparm for initialization let's account
|
||||
! only for the real-space part of the Ewald sum.
|
||||
|
|
@ -561,16 +545,6 @@ CONTAINS
|
|||
CALL torch_model_release(fist_nonbond_env%nequip_data%model)
|
||||
DEALLOCATE (fist_nonbond_env%nequip_data)
|
||||
END IF
|
||||
IF (ASSOCIATED(fist_nonbond_env%allegro_data)) THEN
|
||||
IF (ASSOCIATED(fist_nonbond_env%allegro_data%force)) THEN
|
||||
DEALLOCATE (fist_nonbond_env%allegro_data%force)
|
||||
END IF
|
||||
IF (ASSOCIATED(fist_nonbond_env%allegro_data%use_indices)) THEN
|
||||
DEALLOCATE (fist_nonbond_env%allegro_data%use_indices)
|
||||
END IF
|
||||
CALL torch_model_release(fist_nonbond_env%allegro_data%model)
|
||||
DEALLOCATE (fist_nonbond_env%allegro_data)
|
||||
END IF
|
||||
IF (ASSOCIATED(fist_nonbond_env%deepmd_data)) THEN
|
||||
IF (ASSOCIATED(fist_nonbond_env%deepmd_data%force)) THEN
|
||||
DEALLOCATE (fist_nonbond_env%deepmd_data%force)
|
||||
|
|
|
|||
|
|
@ -67,12 +67,11 @@ MODULE force_fields_input
|
|||
USE memory_utilities, ONLY: reallocate
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pair_potential_types, ONLY: &
|
||||
ace_type, allegro_pot_type, allegro_type, b4_type, bm_type, deepmd_type, &
|
||||
do_potential_single_allocation, ea_type, eam_pot_type, ft_pot_type, ft_type, ftd_type, &
|
||||
gal21_type, gal_type, gp_type, gw_type, ip_type, ipbv_pot_type, lj_charmm_type, &
|
||||
nequip_pot_type, nequip_type, no_potential_single_allocation, pair_potential_p_type, &
|
||||
pair_potential_reallocate, potential_single_allocation, siepmann_type, tab_pot_type, &
|
||||
tab_type, tersoff_type, wl_type
|
||||
ace_type, allegro_type, b4_type, bm_type, deepmd_type, do_potential_single_allocation, &
|
||||
ea_type, eam_pot_type, ft_pot_type, ft_type, ftd_type, gal21_type, gal_type, gp_type, &
|
||||
gw_type, ip_type, ipbv_pot_type, lj_charmm_type, nequip_pot_type, nequip_type, &
|
||||
no_potential_single_allocation, pair_potential_p_type, pair_potential_reallocate, &
|
||||
potential_single_allocation, siepmann_type, tab_pot_type, tab_type, tersoff_type, wl_type
|
||||
USE shell_potential_types, ONLY: shell_p_create,&
|
||||
shell_p_type
|
||||
USE string_utilities, ONLY: uppercase
|
||||
|
|
@ -109,9 +108,9 @@ CONTAINS
|
|||
|
||||
CHARACTER(LEN=default_string_length), &
|
||||
DIMENSION(:), POINTER :: atm_names
|
||||
INTEGER :: nace, nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, ndeepmd, neam, &
|
||||
ngal, ngal21, ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nshell, nsiepmann, ntab, &
|
||||
ntersoff, ntors, ntot, nubs, nwl
|
||||
INTEGER :: nace, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, ndeepmd, neam, ngal, &
|
||||
ngal21, ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nshell, nsiepmann, ntab, ntersoff, &
|
||||
ntors, ntot, nubs, nwl
|
||||
LOGICAL :: explicit, unique_spline
|
||||
REAL(KIND=dp) :: min_eps_spline_allowed
|
||||
TYPE(input_info_type), POINTER :: inp_info
|
||||
|
|
@ -293,22 +292,10 @@ CONTAINS
|
|||
CALL read_nequip_section(inp_info%nonbonded, tmp_section2, ntot)
|
||||
END IF
|
||||
|
||||
tmp_section2 => section_vals_get_subs_vals(tmp_section, "allegro")
|
||||
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nallegro)
|
||||
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
|
||||
ngal + ngal21 + nsiepmann + nnequip
|
||||
IF (explicit) THEN
|
||||
! avoid repeating the allegro section for each pair
|
||||
CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
|
||||
nallegro = nallegro - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
|
||||
CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nallegro, allegro=.TRUE.)
|
||||
CALL read_allegro_section(inp_info%nonbonded, tmp_section2, ntot)
|
||||
END IF
|
||||
|
||||
tmp_section2 => section_vals_get_subs_vals(tmp_section, "TABPOT")
|
||||
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ntab)
|
||||
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
|
||||
ngal + ngal21 + nsiepmann + nnequip + nallegro
|
||||
ngal + ngal21 + nsiepmann + nnequip
|
||||
IF (explicit) THEN
|
||||
CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntab, tab=.TRUE.)
|
||||
CALL read_tabpot_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
|
||||
|
|
@ -317,7 +304,7 @@ CONTAINS
|
|||
tmp_section2 => section_vals_get_subs_vals(tmp_section, "DEEPMD")
|
||||
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ndeepmd)
|
||||
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
|
||||
ngal + ngal21 + nsiepmann + nnequip + nallegro + ntab
|
||||
ngal + ngal21 + nsiepmann + nnequip + ntab
|
||||
IF (explicit) THEN
|
||||
! avoid repeating the deepmd section for each pair
|
||||
CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
|
||||
|
|
@ -329,7 +316,7 @@ CONTAINS
|
|||
tmp_section2 => section_vals_get_subs_vals(tmp_section, "ACE")
|
||||
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nace)
|
||||
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
|
||||
ngal + ngal21 + nsiepmann + nnequip + nallegro + ntab + ndeepmd
|
||||
ngal + ngal21 + nsiepmann + nnequip + ntab + ndeepmd
|
||||
IF (explicit) THEN
|
||||
! avoid repeating the ace section for each pair
|
||||
CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
|
||||
|
|
@ -789,35 +776,43 @@ CONTAINS
|
|||
TYPE(section_vals_type), POINTER :: section
|
||||
INTEGER, INTENT(IN) :: start
|
||||
|
||||
CHARACTER(LEN=default_string_length) :: nequip_file_name, unit_cell, &
|
||||
unit_coords, unit_energy, unit_forces
|
||||
CHARACTER(LEN=default_string_length) :: model_type_str, pot_file_name, &
|
||||
unit_energy, unit_forces, unit_length
|
||||
CHARACTER(LEN=default_string_length), &
|
||||
DIMENSION(:), POINTER :: atm_names
|
||||
INTEGER :: isec, jsec, n_items
|
||||
INTEGER :: chosen_type, isec, jsec, n_items
|
||||
TYPE(nequip_pot_type) :: nequip
|
||||
|
||||
n_items = 1
|
||||
isec = 1
|
||||
n_items = isec*n_items
|
||||
CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
|
||||
CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=nequip_file_name)
|
||||
CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
|
||||
CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=pot_file_name)
|
||||
CALL section_vals_val_get(section, "UNIT_LENGTH", c_val=unit_length)
|
||||
CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
|
||||
CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
|
||||
CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
|
||||
CALL section_vals_val_get(section, "MODEL_TYPE", c_val=model_type_str)
|
||||
CALL uppercase(model_type_str)
|
||||
|
||||
! Since reading nequip metadata is expensive we do it only once.
|
||||
nequip%nequip_file_name = discover_file(nequip_file_name)
|
||||
nequip%unit_coords = unit_coords
|
||||
IF (TRIM(model_type_str) == "ALLEGRO") THEN
|
||||
chosen_type = allegro_type
|
||||
ELSE IF (TRIM(model_type_str) == "NEQUIP") THEN
|
||||
chosen_type = nequip_type
|
||||
ELSE
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Unknown MODEL_TYPE: "//TRIM(model_type_str)//". Use NEQUIP or ALLEGRO.")
|
||||
END IF
|
||||
|
||||
nequip%pot_file_name = discover_file(pot_file_name)
|
||||
nequip%unit_length = unit_length
|
||||
nequip%unit_forces = unit_forces
|
||||
nequip%unit_energy = unit_energy
|
||||
nequip%unit_cell = unit_cell
|
||||
CALL read_nequip_data(nequip)
|
||||
CALL check_cp2k_atom_names_in_torch(atm_names, nequip%type_names_torch)
|
||||
|
||||
DO isec = 1, SIZE(atm_names)
|
||||
DO jsec = isec, SIZE(atm_names)
|
||||
nonbonded%pot(start + n_items)%pot%type = nequip_type
|
||||
nonbonded%pot(start + n_items)%pot%type = chosen_type
|
||||
nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
|
||||
nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
|
||||
CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
|
||||
|
|
@ -830,58 +825,6 @@ CONTAINS
|
|||
|
||||
END SUBROUTINE read_nequip_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reads the ALLEGRO section
|
||||
!> \param nonbonded ...
|
||||
!> \param section ...
|
||||
!> \param start ...
|
||||
!> \author Gabriele Tocci
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE read_allegro_section(nonbonded, section, start)
|
||||
TYPE(pair_potential_p_type), POINTER :: nonbonded
|
||||
TYPE(section_vals_type), POINTER :: section
|
||||
INTEGER, INTENT(IN) :: start
|
||||
|
||||
CHARACTER(LEN=default_string_length) :: allegro_file_name, unit_cell, &
|
||||
unit_coords, unit_energy, unit_forces
|
||||
CHARACTER(LEN=default_string_length), &
|
||||
DIMENSION(:), POINTER :: atm_names
|
||||
INTEGER :: isec, jsec, n_items
|
||||
TYPE(allegro_pot_type) :: allegro
|
||||
|
||||
n_items = 1
|
||||
isec = 1
|
||||
n_items = isec*n_items
|
||||
CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
|
||||
CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=allegro_file_name)
|
||||
CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
|
||||
CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
|
||||
CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
|
||||
CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
|
||||
|
||||
! Since reading allegro metadata is expensive we do it only once.
|
||||
allegro%allegro_file_name = discover_file(allegro_file_name)
|
||||
allegro%unit_coords = unit_coords
|
||||
allegro%unit_forces = unit_forces
|
||||
allegro%unit_energy = unit_energy
|
||||
allegro%unit_cell = unit_cell
|
||||
CALL read_allegro_data(allegro)
|
||||
CALL check_cp2k_atom_names_in_torch(atm_names, allegro%type_names_torch)
|
||||
|
||||
DO isec = 1, SIZE(atm_names)
|
||||
DO jsec = isec, SIZE(atm_names)
|
||||
nonbonded%pot(start + n_items)%pot%type = allegro_type
|
||||
nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
|
||||
nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
|
||||
CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
|
||||
CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
|
||||
nonbonded%pot(start + n_items)%pot%set(1)%allegro = allegro
|
||||
nonbonded%pot(start + n_items)%pot%rcutsq = allegro%rcutsq
|
||||
n_items = n_items + 1
|
||||
END DO
|
||||
END DO
|
||||
END SUBROUTINE read_allegro_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reads the LJ section
|
||||
!> \param nonbonded ...
|
||||
|
|
@ -2467,56 +2410,91 @@ CONTAINS
|
|||
TYPE(nequip_pot_type) :: nequip
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'read_nequip_data'
|
||||
CHARACTER(LEN=1), PARAMETER :: delimiter = ' '
|
||||
|
||||
CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:) :: tokenized_string
|
||||
CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, &
|
||||
default_dtype, model_dtype, types_str
|
||||
INTEGER :: handle
|
||||
LOGICAL :: allow_tf32, found
|
||||
CHARACTER(LEN=4000) :: cutoff_matrix_str
|
||||
CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, model_dtype, &
|
||||
num_types_str, types_str
|
||||
INTEGER :: handle, i, j, k, len_path
|
||||
LOGICAL :: allow_tf32, found_model_file
|
||||
REAL(KIND=dp) :: cut_val
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
INQUIRE (FILE=nequip%nequip_file_name, EXIST=found)
|
||||
IF (.NOT. found) THEN
|
||||
INQUIRE (FILE=nequip%pot_file_name, EXIST=found_model_file)
|
||||
IF (.NOT. found_model_file) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Nequip model file <"//TRIM(nequip%nequip_file_name)// &
|
||||
"Nequip model file <"//TRIM(nequip%pot_file_name)// &
|
||||
"> not found.")
|
||||
END IF
|
||||
|
||||
nequip%nequip_version = torch_model_read_metadata(nequip%nequip_file_name, "nequip_version")
|
||||
cutoff_str = torch_model_read_metadata(nequip%nequip_file_name, "r_max")
|
||||
types_str = torch_model_read_metadata(nequip%nequip_file_name, "type_names")
|
||||
CALL tokenize_string(TRIM(types_str), delimiter, tokenized_string)
|
||||
len_path = LEN_TRIM(nequip%pot_file_name)
|
||||
IF (len_path >= 4) THEN
|
||||
IF (nequip%pot_file_name(len_path - 3:len_path) == ".pt2") THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"AOT compiled models (.pt2) are not yet supported in CP2K. " &
|
||||
//"Please use TorchScript (.pth or .pt) models compiled with nequip-compile.")
|
||||
END IF
|
||||
END IF
|
||||
|
||||
num_types_str = torch_model_read_metadata(nequip%pot_file_name, "num_types")
|
||||
READ (num_types_str, *) nequip%num_types
|
||||
cutoff_str = torch_model_read_metadata(nequip%pot_file_name, "r_max")
|
||||
types_str = torch_model_read_metadata(nequip%pot_file_name, "type_names")
|
||||
CALL tokenize_string(TRIM(types_str), tokenized_string)
|
||||
|
||||
IF (SIZE(tokenized_string) /= nequip%num_types) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"NequIP Metadata Error: 'num_types' does not match count of 'type_names'")
|
||||
END IF
|
||||
|
||||
IF (ALLOCATED(nequip%type_names_torch)) THEN
|
||||
DEALLOCATE (nequip%type_names_torch)
|
||||
END IF
|
||||
ALLOCATE (nequip%type_names_torch(SIZE(tokenized_string)))
|
||||
|
||||
nequip%type_names_torch(:) = tokenized_string(:)
|
||||
|
||||
IF (ALLOCATED(nequip%cutoff_matrix)) DEALLOCATE (nequip%cutoff_matrix)
|
||||
ALLOCATE (nequip%cutoff_matrix(nequip%num_types, nequip%num_types))
|
||||
|
||||
READ (cutoff_str, *) nequip%rcutsq
|
||||
nequip%rcutsq = cp_unit_to_cp2k(nequip%rcutsq, nequip%unit_coords)
|
||||
nequip%rcutsq = cp_unit_to_cp2k(nequip%rcutsq, nequip%unit_length)
|
||||
nequip%rcutsq = nequip%rcutsq*nequip%rcutsq
|
||||
nequip%unit_coords_val = cp_unit_to_cp2k(nequip%unit_coords_val, nequip%unit_coords)
|
||||
nequip%unit_length_val = cp_unit_to_cp2k(nequip%unit_length_val, nequip%unit_length)
|
||||
nequip%unit_forces_val = cp_unit_to_cp2k(nequip%unit_forces_val, nequip%unit_forces)
|
||||
nequip%unit_energy_val = cp_unit_to_cp2k(nequip%unit_energy_val, nequip%unit_energy)
|
||||
nequip%unit_cell_val = cp_unit_to_cp2k(nequip%unit_cell_val, nequip%unit_cell)
|
||||
|
||||
default_dtype = torch_model_read_metadata(nequip%nequip_file_name, "default_dtype")
|
||||
model_dtype = torch_model_read_metadata(nequip%nequip_file_name, "model_dtype")
|
||||
IF (TRIM(default_dtype) == "float32" .AND. TRIM(model_dtype) == "float32") THEN
|
||||
nequip%do_nequip_sp = .TRUE.
|
||||
ELSE IF (TRIM(default_dtype) == "float64" .AND. TRIM(model_dtype) == "float64") THEN
|
||||
nequip%do_nequip_sp = .FALSE.
|
||||
cutoff_matrix_str = torch_model_read_metadata(nequip%pot_file_name, "per_edge_type_cutoff")
|
||||
|
||||
IF (LEN_TRIM(cutoff_matrix_str) > 0) THEN
|
||||
CALL tokenize_string(TRIM(cutoff_matrix_str), tokenized_string)
|
||||
|
||||
IF (SIZE(tokenized_string) /= nequip%num_types**2) THEN
|
||||
CALL cp_abort(__LOCATION__, "per_edge_type_cutoff size does not match num_types^2")
|
||||
END IF
|
||||
|
||||
k = 0
|
||||
DO i = 1, nequip%num_types
|
||||
DO j = 1, nequip%num_types
|
||||
k = k + 1
|
||||
READ (tokenized_string(k), *) cut_val
|
||||
cut_val = cp_unit_to_cp2k(cut_val, nequip%unit_length)
|
||||
nequip%cutoff_matrix(i, j) = cut_val*cut_val
|
||||
END DO
|
||||
END DO
|
||||
ELSE
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Both default_dtype and model_dtype should be either float32 or float64. Currently, default_dtype is <"// &
|
||||
TRIM(default_dtype)//"> and model_dtype is <"//TRIM(model_dtype)//">.")
|
||||
! Fallback: Fill with global r_max squared
|
||||
nequip%cutoff_matrix(:, :) = nequip%rcutsq
|
||||
END IF
|
||||
|
||||
allow_tf32_str = torch_model_read_metadata(nequip%nequip_file_name, "allow_tf32")
|
||||
model_dtype = torch_model_read_metadata(nequip%pot_file_name, "model_dtype")
|
||||
IF (TRIM(model_dtype) == "float32") THEN
|
||||
nequip%mixed_precision = .TRUE.
|
||||
ELSE IF (TRIM(model_dtype) == "float64") THEN
|
||||
nequip%mixed_precision = .FALSE.
|
||||
END IF
|
||||
|
||||
allow_tf32_str = torch_model_read_metadata(nequip%pot_file_name, "allow_tf32")
|
||||
allow_tf32 = (TRIM(allow_tf32_str) == "1")
|
||||
IF (TRIM(allow_tf32_str) /= "1" .AND. TRIM(allow_tf32_str) /= "0") THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
|
|
@ -2528,150 +2506,61 @@ CONTAINS
|
|||
CALL timestop(handle)
|
||||
END SUBROUTINE read_nequip_data
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief reads ALLEGRO potential from .pth file
|
||||
!> \param allegro ...
|
||||
!> \author Gabriele Tocci
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE read_allegro_data(allegro)
|
||||
TYPE(allegro_pot_type) :: allegro
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'read_allegro_data'
|
||||
CHARACTER(LEN=1), PARAMETER :: delimiter = ' '
|
||||
|
||||
CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:) :: tokenized_string
|
||||
CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, &
|
||||
default_dtype, model_dtype, types_str
|
||||
INTEGER :: handle
|
||||
LOGICAL :: allow_tf32, found
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
INQUIRE (FILE=allegro%allegro_file_name, EXIST=found)
|
||||
IF (.NOT. found) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Allegro model file <"//TRIM(allegro%allegro_file_name)// &
|
||||
"> not found.")
|
||||
END IF
|
||||
|
||||
allegro%nequip_version = torch_model_read_metadata(allegro%allegro_file_name, "nequip_version")
|
||||
IF (allegro%nequip_version == "") THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Allegro model file <"//TRIM(allegro%allegro_file_name)// &
|
||||
"> has not been deployed; did you forget to run `nequip-deploy`?")
|
||||
END IF
|
||||
cutoff_str = torch_model_read_metadata(allegro%allegro_file_name, "r_max")
|
||||
types_str = torch_model_read_metadata(allegro%allegro_file_name, "type_names")
|
||||
CALL tokenize_string(TRIM(types_str), delimiter, tokenized_string)
|
||||
|
||||
IF (ALLOCATED(allegro%type_names_torch)) THEN
|
||||
DEALLOCATE (allegro%type_names_torch)
|
||||
END IF
|
||||
ALLOCATE (allegro%type_names_torch(SIZE(tokenized_string)))
|
||||
allegro%type_names_torch(:) = tokenized_string(:)
|
||||
|
||||
READ (cutoff_str, *) allegro%rcutsq
|
||||
allegro%rcutsq = cp_unit_to_cp2k(allegro%rcutsq, allegro%unit_coords)
|
||||
allegro%rcutsq = allegro%rcutsq*allegro%rcutsq
|
||||
allegro%unit_coords_val = cp_unit_to_cp2k(allegro%unit_coords_val, allegro%unit_coords)
|
||||
allegro%unit_forces_val = cp_unit_to_cp2k(allegro%unit_forces_val, allegro%unit_forces)
|
||||
allegro%unit_energy_val = cp_unit_to_cp2k(allegro%unit_energy_val, allegro%unit_energy)
|
||||
allegro%unit_cell_val = cp_unit_to_cp2k(allegro%unit_cell_val, allegro%unit_cell)
|
||||
|
||||
default_dtype = torch_model_read_metadata(allegro%allegro_file_name, "default_dtype")
|
||||
model_dtype = torch_model_read_metadata(allegro%allegro_file_name, "model_dtype")
|
||||
IF (TRIM(default_dtype) == "float32" .AND. TRIM(model_dtype) == "float32") THEN
|
||||
allegro%do_allegro_sp = .TRUE.
|
||||
ELSE IF (TRIM(default_dtype) == "float64" .AND. TRIM(model_dtype) == "float64") THEN
|
||||
allegro%do_allegro_sp = .FALSE.
|
||||
ELSE
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Both default_dtype and model_dtype should be either float32 or float64. Currently, default_dtype is <"// &
|
||||
TRIM(default_dtype)//"> and model_dtype is <"//TRIM(model_dtype)//">.")
|
||||
END IF
|
||||
|
||||
allow_tf32_str = torch_model_read_metadata(allegro%allegro_file_name, "allow_tf32")
|
||||
allow_tf32 = (TRIM(allow_tf32_str) == "1")
|
||||
IF (TRIM(allow_tf32_str) /= "1" .AND. TRIM(allow_tf32_str) /= "0") THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"The value for allow_tf32 <"//TRIM(allow_tf32_str)// &
|
||||
"> is not supported. Check the .yaml and .pth files.")
|
||||
END IF
|
||||
CALL torch_allow_tf32(allow_tf32)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE read_allegro_data
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief returns tokenized string of kinds from .pth file
|
||||
!> \param element ...
|
||||
!> \param delimiter ...
|
||||
!> \param tokenized_array ...
|
||||
!> \author Maria Bilichenko
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE tokenize_string(element, delimiter, tokenized_array)
|
||||
SUBROUTINE tokenize_string(element, tokenized_array)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: element
|
||||
CHARACTER(LEN=1), INTENT(IN) :: delimiter
|
||||
CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:), &
|
||||
INTENT(OUT) :: tokenized_array
|
||||
|
||||
CHARACTER(LEN=100) :: temp_kinds
|
||||
INTEGER :: end_pos, i, num_elements, start
|
||||
LOGICAL, ALLOCATABLE, DIMENSION(:) :: delim_positions
|
||||
CHARACTER(LEN=1) :: ch
|
||||
CHARACTER(LEN=100) :: current
|
||||
INTEGER :: i, L, n
|
||||
|
||||
! Find positions of delimiter within element
|
||||
ALLOCATE (delim_positions(LEN(element)))
|
||||
delim_positions = .FALSE.
|
||||
L = LEN_TRIM(element)
|
||||
|
||||
DO i = 1, LEN(element)
|
||||
IF (element(i:i) == delimiter) delim_positions(i) = .TRUE.
|
||||
END DO
|
||||
n = 0
|
||||
current = ""
|
||||
DO i = 1, L
|
||||
ch = element(i:i)
|
||||
|
||||
num_elements = COUNT(delim_positions) + 1
|
||||
|
||||
ALLOCATE (tokenized_array(num_elements))
|
||||
|
||||
start = 1
|
||||
DO i = 1, num_elements
|
||||
IF (LEN(element) < 3 .AND. COUNT(delim_positions) == 0) THEN ! if there is 1 kind only and it has one or two
|
||||
!characters (C or Cl) the end_pos will be the index of the last character (1 or 2)
|
||||
end_pos = LEN(element)
|
||||
ELSE ! else, the end_pos is determined by the index of the space - 1
|
||||
end_pos = find_end_pos(start, delim_positions)
|
||||
IF ((ch >= 'A' .AND. ch <= 'Z') .OR. (ch >= 'a' .AND. ch <= 'z')) THEN
|
||||
current(LEN_TRIM(current) + 1:LEN_TRIM(current) + 1) = ch
|
||||
ELSE
|
||||
IF (LEN_TRIM(current) > 0) THEN
|
||||
n = n + 1
|
||||
current = ""
|
||||
END IF
|
||||
END IF
|
||||
temp_kinds = element(start:end_pos)
|
||||
IF (TRIM(temp_kinds) /= '') THEN
|
||||
tokenized_array(i) = temp_kinds
|
||||
END IF
|
||||
start = end_pos + 2
|
||||
END DO
|
||||
DEALLOCATE (delim_positions)
|
||||
IF (LEN_TRIM(current) > 0) n = n + 1
|
||||
|
||||
ALLOCATE (tokenized_array(n))
|
||||
|
||||
n = 0
|
||||
current = ""
|
||||
DO i = 1, L
|
||||
ch = element(i:i)
|
||||
IF ((ch >= 'A' .AND. ch <= 'Z') .OR. (ch >= 'a' .AND. ch <= 'z')) THEN
|
||||
current(LEN_TRIM(current) + 1:LEN_TRIM(current) + 1) = ch
|
||||
ELSE
|
||||
IF (LEN_TRIM(current) > 0) THEN
|
||||
n = n + 1
|
||||
tokenized_array(n) = TRIM(current)
|
||||
current = ""
|
||||
END IF
|
||||
END IF
|
||||
END DO
|
||||
IF (LEN_TRIM(current) > 0) THEN
|
||||
n = n + 1
|
||||
tokenized_array(n) = TRIM(current)
|
||||
END IF
|
||||
END SUBROUTINE tokenize_string
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief finds the position of the atom by the spacing
|
||||
!> \param start ...
|
||||
!> \param delim_positions ...
|
||||
!> \return ...
|
||||
!> \author Maria Bilichenko
|
||||
! **************************************************************************************************
|
||||
INTEGER FUNCTION find_end_pos(start, delim_positions)
|
||||
INTEGER, INTENT(IN) :: start
|
||||
LOGICAL, DIMENSION(:), INTENT(IN) :: delim_positions
|
||||
|
||||
INTEGER :: end_pos, i
|
||||
|
||||
end_pos = start
|
||||
DO i = start, SIZE(delim_positions)
|
||||
IF (delim_positions(i)) THEN
|
||||
end_pos = i - 1
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
|
||||
find_end_pos = end_pos
|
||||
END FUNCTION find_end_pos
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief checks if all the ATOMS from *.inp file are available in *.pth file
|
||||
!> \param cp2k_inp_atom_types ...
|
||||
|
|
@ -2682,17 +2571,17 @@ CONTAINS
|
|||
CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: cp2k_inp_atom_types, torch_atom_types
|
||||
|
||||
INTEGER :: i, j
|
||||
LOGICAL :: found
|
||||
LOGICAL :: found_atom
|
||||
|
||||
DO i = 1, SIZE(cp2k_inp_atom_types)
|
||||
found = .FALSE.
|
||||
found_atom = .FALSE.
|
||||
DO j = 1, SIZE(torch_atom_types)
|
||||
IF (TRIM(cp2k_inp_atom_types(i)) == TRIM(torch_atom_types(j))) THEN
|
||||
found = .TRUE.
|
||||
found_atom = .TRUE.
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
IF (.NOT. found) THEN
|
||||
IF (.NOT. found_atom) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Atom "//TRIM(cp2k_inp_atom_types(i))// &
|
||||
" is defined in the CP2K input file but is missing in the torch model file")
|
||||
|
|
|
|||
|
|
@ -16,8 +16,8 @@
|
|||
MODULE input_cp2k_mm
|
||||
USE bibliography, ONLY: &
|
||||
Batzner2022, Bochkarev2024, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Drautz2019, &
|
||||
Foiles1986, Lysogorskiy2021, Mitchell1993, Musaelian2023, Siepmann1995, Tersoff1988, &
|
||||
Tosi1964a, Tosi1964b, Wang2018, Yamada2000, Zeng2023
|
||||
Foiles1986, Lysogorskiy2021, Mitchell1993, Musaelian2023, Siepmann1995, Tan2025, &
|
||||
Tersoff1988, Tosi1964a, Tosi1964b, Wang2018, Yamada2000, Zeng2023
|
||||
USE cp_output_handling, ONLY: cp_print_key_section_create,&
|
||||
debug_print_level,&
|
||||
high_print_level,&
|
||||
|
|
@ -1181,10 +1181,6 @@ CONTAINS
|
|||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_ALLEGRO_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_ACE_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
|
@ -1428,11 +1424,12 @@ CONTAINS
|
|||
CPASSERT(.NOT. ASSOCIATED(section))
|
||||
CALL section_create(section, __LOCATION__, name="NEQUIP", &
|
||||
description="This section specifies the input parameters for NEQUIP potential type "// &
|
||||
"based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, "// &
|
||||
"one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
|
||||
"regardless of whether the model has been trained on the stress. "// &
|
||||
"based on equivariant neural networks, and for ALLEGRO, a local large-scale variant. "// &
|
||||
"Note: To enable the prediction of stress, along with energies and forces, the keyword "// &
|
||||
"StressForceOutput must be included in the nequip config *.yaml file used to train the "// &
|
||||
"model, regardless of whether the model has been trained on the stress. "// &
|
||||
"Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
|
||||
citations=[Batzner2022], n_keywords=1, n_subsections=0, repeats=.FALSE.)
|
||||
citations=[Batzner2022, Musaelian2023, Tan2025], n_keywords=1, n_subsections=0, repeats=.FALSE.)
|
||||
|
||||
NULLIFY (keyword)
|
||||
|
||||
|
|
@ -1446,18 +1443,25 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
|
||||
variants=["PARMFILE"], &
|
||||
description="Specifies the filename that contains the NEQUIP model.", &
|
||||
usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
|
||||
CALL keyword_create(keyword, __LOCATION__, name="MODEL_TYPE", &
|
||||
variants=["MODEL"], &
|
||||
description="Specifies the type of model used. Allowed values are NEQUIP or ALLEGRO.", &
|
||||
usage="MODEL_TYPE {NEQUIP}", default_lc_val=" ")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
|
||||
description="Units of coordinates in the NEQUIP model.pth file. "// &
|
||||
"The units of positions, energies and forces must be self-consistent: "// &
|
||||
CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
|
||||
variants=["MODEL_FILE_NAME"], &
|
||||
description="Specifies the filename that contains the NEQUIP model.", &
|
||||
usage="POT_FILE_NAME {FILENAME}", default_lc_val=" ")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_LENGTH", &
|
||||
description="Units of length in the NEQUIP model.pth file. "// &
|
||||
"The units of positions, cell, energies and forces must be self-consistent: "// &
|
||||
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
|
||||
usage="UNIT_COORDS angstrom", default_c_val="angstrom")
|
||||
usage="UNIT_LENGTH angstrom", default_c_val="angstrom")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
|
|
@ -1477,88 +1481,8 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
|
||||
description="Units of the cell vectors in the NEQUIP model.pth file. "// &
|
||||
"The units of positions, energies and forces must be self-consistent: "// &
|
||||
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
|
||||
usage="UNIT_CELL angstrom", default_c_val="angstrom")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
END SUBROUTINE create_NEQUIP_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief This section specifies the input parameters for ALLEGRO potential type
|
||||
!> \param section the section to create
|
||||
!> \author teo
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE create_ALLEGRO_section(section)
|
||||
TYPE(section_type), POINTER :: section
|
||||
|
||||
TYPE(keyword_type), POINTER :: keyword
|
||||
|
||||
CPASSERT(.NOT. ASSOCIATED(section))
|
||||
CALL section_create(section, __LOCATION__, name="ALLEGRO", &
|
||||
description="This section specifies the input parameters for ALLEGRO potential type "// &
|
||||
"based on equivariant neural network potentials. Starting from the NequIP 0.6.0, "// &
|
||||
"one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
|
||||
"regardless of whether the model has been trained on the stress. "// &
|
||||
"Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
|
||||
citations=[Musaelian2023], n_keywords=1, n_subsections=0, repeats=.FALSE.)
|
||||
|
||||
NULLIFY (keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
|
||||
description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
|
||||
"Provide a list of each element, making sure that the mapping from the ATOMS list "// &
|
||||
"to NequIP atom types is correct. This mapping should also be consistent for the "// &
|
||||
"atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
|
||||
usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
|
||||
n_var=-1)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
|
||||
variants=["PARMFILE"], &
|
||||
description="Specifies the filename that contains the ALLEGRO model.", &
|
||||
usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
|
||||
description="Units of coordinates in the ALLEGRO model.pth file. "// &
|
||||
"The units of positions, energies and forces must be self-consistent: "// &
|
||||
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
|
||||
usage="UNIT_COORDS angstrom", default_c_val="angstrom")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
|
||||
description="Units of energy in the ALLEGRO model.pth file. "// &
|
||||
"The units of positions, energies and forces must be self-consistent: "// &
|
||||
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
|
||||
usage="UNIT_ENERGY hartree", default_c_val="eV")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
|
||||
description="Units of the forces in the ALLEGRO model.pth file. "// &
|
||||
"The units of positions, energies and forces must be self-consistent: "// &
|
||||
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
|
||||
usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
|
||||
description="Units of the cell vectors in the ALLEGRO model.pth file. "// &
|
||||
"The units of positions, energies and forces must be self-consistent: "// &
|
||||
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
|
||||
usage="UNIT_CELL angstrom", default_c_val="angstrom")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
END SUBROUTINE create_ALLEGRO_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief This section specifies the input parameters for ACE potential type
|
||||
!> \param section the section to create
|
||||
|
|
|
|||
|
|
@ -1,527 +0,0 @@
|
|||
!--------------------------------------------------------------------------------------------------!
|
||||
! CP2K: A general program to perform molecular dynamics simulations !
|
||||
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
! !
|
||||
! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
!--------------------------------------------------------------------------------------------------!
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \par History
|
||||
!> allegro implementation
|
||||
!> \author Gabriele Tocci
|
||||
! **************************************************************************************************
|
||||
MODULE manybody_allegro
|
||||
|
||||
USE atomic_kind_types, ONLY: atomic_kind_type
|
||||
USE cell_types, ONLY: cell_type
|
||||
USE fist_neighbor_list_types, ONLY: fist_neighbor_type,&
|
||||
neighbor_kind_pairs_type
|
||||
USE fist_nonbond_env_types, ONLY: allegro_data_type,&
|
||||
fist_nonbond_env_get,&
|
||||
fist_nonbond_env_set,&
|
||||
fist_nonbond_env_type,&
|
||||
pos_type
|
||||
USE kinds, ONLY: dp,&
|
||||
int_8,&
|
||||
sp
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pair_potential_types, ONLY: allegro_pot_type,&
|
||||
allegro_type,&
|
||||
pair_potential_pp_type,&
|
||||
pair_potential_single_type
|
||||
USE particle_types, ONLY: particle_type
|
||||
USE torch_api, ONLY: &
|
||||
torch_dict_create, torch_dict_get, torch_dict_insert, torch_dict_release, torch_dict_type, &
|
||||
torch_model_forward, torch_model_freeze, torch_model_load, torch_tensor_data_ptr, &
|
||||
torch_tensor_from_array, torch_tensor_release, torch_tensor_type
|
||||
USE util, ONLY: sort
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
PRIVATE
|
||||
PUBLIC :: setup_allegro_arrays, destroy_allegro_arrays, &
|
||||
allegro_energy_store_force_virial, allegro_add_force_virial
|
||||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_allegro'
|
||||
|
||||
CONTAINS
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param nonbonded ...
|
||||
!> \param potparm ...
|
||||
!> \param glob_loc_list ...
|
||||
!> \param glob_cell_v ...
|
||||
!> \param glob_loc_list_a ...
|
||||
!> \param unique_list_a ...
|
||||
!> \param cell ...
|
||||
!> \par History
|
||||
!> Implementation of the allegro potential - [gtocci] 2023
|
||||
!> \author Gabriele Tocci - University of Zurich
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
|
||||
unique_list_a, cell)
|
||||
TYPE(fist_neighbor_type), POINTER :: nonbonded
|
||||
TYPE(pair_potential_pp_type), POINTER :: potparm
|
||||
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_allegro_arrays'
|
||||
|
||||
INTEGER :: handle, i, iend, igrp, ikind, ilist, &
|
||||
ipair, istart, jkind, nkinds, nlocal, &
|
||||
npairs, npairs_tot
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: temp_unique_list_a, work_list, work_list2
|
||||
INTEGER, DIMENSION(:, :), POINTER :: list
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rwork_list
|
||||
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
|
||||
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
|
||||
TYPE(pair_potential_single_type), POINTER :: pot
|
||||
|
||||
CPASSERT(.NOT. ASSOCIATED(glob_loc_list))
|
||||
CPASSERT(.NOT. ASSOCIATED(glob_loc_list_a))
|
||||
CPASSERT(.NOT. ASSOCIATED(unique_list_a))
|
||||
CPASSERT(.NOT. ASSOCIATED(glob_cell_v))
|
||||
CALL timeset(routineN, handle)
|
||||
npairs_tot = 0
|
||||
nkinds = SIZE(potparm%pot, 1)
|
||||
DO ilist = 1, nonbonded%nlists
|
||||
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
|
||||
npairs = neighbor_kind_pair%npairs
|
||||
IF (npairs == 0) CYCLE
|
||||
Kind_Group_Loop1: DO igrp = 1, neighbor_kind_pair%ngrp_kind
|
||||
istart = neighbor_kind_pair%grp_kind_start(igrp)
|
||||
iend = neighbor_kind_pair%grp_kind_end(igrp)
|
||||
ikind = neighbor_kind_pair%ij_kind(1, igrp)
|
||||
jkind = neighbor_kind_pair%ij_kind(2, igrp)
|
||||
pot => potparm%pot(ikind, jkind)%pot
|
||||
npairs = iend - istart + 1
|
||||
IF (pot%no_mb) CYCLE Kind_Group_Loop1
|
||||
DO i = 1, SIZE(pot%type)
|
||||
IF (pot%type(i) == allegro_type) npairs_tot = npairs_tot + npairs
|
||||
END DO
|
||||
END DO Kind_Group_Loop1
|
||||
END DO
|
||||
ALLOCATE (work_list(npairs_tot))
|
||||
ALLOCATE (work_list2(npairs_tot))
|
||||
ALLOCATE (glob_loc_list(2, npairs_tot))
|
||||
ALLOCATE (glob_cell_v(3, npairs_tot))
|
||||
! Fill arrays with data
|
||||
npairs_tot = 0
|
||||
DO ilist = 1, nonbonded%nlists
|
||||
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
|
||||
npairs = neighbor_kind_pair%npairs
|
||||
IF (npairs == 0) CYCLE
|
||||
Kind_Group_Loop2: DO igrp = 1, neighbor_kind_pair%ngrp_kind
|
||||
istart = neighbor_kind_pair%grp_kind_start(igrp)
|
||||
iend = neighbor_kind_pair%grp_kind_end(igrp)
|
||||
ikind = neighbor_kind_pair%ij_kind(1, igrp)
|
||||
jkind = neighbor_kind_pair%ij_kind(2, igrp)
|
||||
list => neighbor_kind_pair%list
|
||||
cvi = neighbor_kind_pair%cell_vector
|
||||
pot => potparm%pot(ikind, jkind)%pot
|
||||
npairs = iend - istart + 1
|
||||
IF (pot%no_mb) CYCLE Kind_Group_Loop2
|
||||
cell_v = MATMUL(cell%hmat, cvi)
|
||||
DO i = 1, SIZE(pot%type)
|
||||
! ALLEGRO
|
||||
IF (pot%type(i) == allegro_type) THEN
|
||||
DO ipair = 1, npairs
|
||||
glob_loc_list(:, npairs_tot + ipair) = list(:, istart - 1 + ipair)
|
||||
glob_cell_v(1:3, npairs_tot + ipair) = cell_v(1:3)
|
||||
END DO
|
||||
npairs_tot = npairs_tot + npairs
|
||||
END IF
|
||||
END DO
|
||||
END DO Kind_Group_Loop2
|
||||
END DO
|
||||
! Order the arrays w.r.t. the first index of glob_loc_list
|
||||
CALL sort(glob_loc_list(1, :), npairs_tot, work_list)
|
||||
DO ipair = 1, npairs_tot
|
||||
work_list2(ipair) = glob_loc_list(2, work_list(ipair))
|
||||
END DO
|
||||
glob_loc_list(2, :) = work_list2
|
||||
DEALLOCATE (work_list2)
|
||||
ALLOCATE (rwork_list(3, npairs_tot))
|
||||
DO ipair = 1, npairs_tot
|
||||
rwork_list(:, ipair) = glob_cell_v(:, work_list(ipair))
|
||||
END DO
|
||||
glob_cell_v = rwork_list
|
||||
DEALLOCATE (rwork_list)
|
||||
DEALLOCATE (work_list)
|
||||
ALLOCATE (glob_loc_list_a(npairs_tot))
|
||||
glob_loc_list_a = glob_loc_list(1, :)
|
||||
ALLOCATE (temp_unique_list_a(npairs_tot))
|
||||
nlocal = 1
|
||||
temp_unique_list_a(1) = glob_loc_list_a(1)
|
||||
DO ipair = 2, npairs_tot
|
||||
IF (glob_loc_list_a(ipair - 1) /= glob_loc_list_a(ipair)) THEN
|
||||
nlocal = nlocal + 1
|
||||
temp_unique_list_a(nlocal) = glob_loc_list_a(ipair)
|
||||
END IF
|
||||
END DO
|
||||
ALLOCATE (unique_list_a(nlocal))
|
||||
unique_list_a(:) = temp_unique_list_a(:nlocal)
|
||||
DEALLOCATE (temp_unique_list_a)
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE setup_allegro_arrays
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param glob_loc_list ...
|
||||
!> \param glob_cell_v ...
|
||||
!> \param glob_loc_list_a ...
|
||||
!> \param unique_list_a ...
|
||||
!> \par History
|
||||
!> Implementation of the allegro potential - [gtocci] 2023
|
||||
!> \author Gabriele Tocci - University of Zurich
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
|
||||
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a
|
||||
|
||||
IF (ASSOCIATED(glob_loc_list)) THEN
|
||||
DEALLOCATE (glob_loc_list)
|
||||
END IF
|
||||
IF (ASSOCIATED(glob_loc_list_a)) THEN
|
||||
DEALLOCATE (glob_loc_list_a)
|
||||
END IF
|
||||
IF (ASSOCIATED(glob_cell_v)) THEN
|
||||
DEALLOCATE (glob_cell_v)
|
||||
END IF
|
||||
IF (ASSOCIATED(unique_list_a)) THEN
|
||||
DEALLOCATE (unique_list_a)
|
||||
END IF
|
||||
|
||||
END SUBROUTINE destroy_allegro_arrays
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param nonbonded ...
|
||||
!> \param particle_set ...
|
||||
!> \param cell ...
|
||||
!> \param atomic_kind_set ...
|
||||
!> \param potparm ...
|
||||
!> \param allegro ...
|
||||
!> \param glob_loc_list_a ...
|
||||
!> \param r_last_update_pbc ...
|
||||
!> \param pot_allegro ...
|
||||
!> \param fist_nonbond_env ...
|
||||
!> \param unique_list_a ...
|
||||
!> \param para_env ...
|
||||
!> \param use_virial ...
|
||||
!> \par History
|
||||
!> Implementation of the allegro potential - [gtocci] 2023
|
||||
!> Index mapping of atoms from .xyz to Allegro config.yaml file - [mbilichenko] 2024
|
||||
!> \author Gabriele Tocci - University of Zurich
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, &
|
||||
potparm, allegro, glob_loc_list_a, r_last_update_pbc, &
|
||||
pot_allegro, fist_nonbond_env, unique_list_a, para_env, use_virial)
|
||||
|
||||
TYPE(fist_neighbor_type), POINTER :: nonbonded
|
||||
TYPE(particle_type), POINTER :: particle_set(:)
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
|
||||
TYPE(pair_potential_pp_type), POINTER :: potparm
|
||||
TYPE(allegro_pot_type), POINTER :: allegro
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a
|
||||
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
|
||||
REAL(kind=dp) :: pot_allegro
|
||||
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
|
||||
INTEGER, DIMENSION(:), POINTER :: unique_list_a
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
LOGICAL, INTENT(IN) :: use_virial
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'allegro_energy_store_force_virial'
|
||||
|
||||
INTEGER :: atom_a, atom_b, atom_idx, handle, i, iat, iat_use, iend, ifirst, igrp, ikind, &
|
||||
ilast, ilist, ipair, istart, iunique, jkind, junique, mpair, n_atoms, n_atoms_use, &
|
||||
nedges, nloc_size, npairs, nunique
|
||||
INTEGER(kind=int_8), ALLOCATABLE :: atom_types(:), temp_atom_types(:)
|
||||
INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :) :: edge_index, t_edge_index, temp_edge_index
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: work_list
|
||||
INTEGER, DIMENSION(:, :), POINTER :: list, sort_list
|
||||
LOGICAL, ALLOCATABLE :: use_atom(:)
|
||||
REAL(kind=dp) :: drij, rab2_max, rij(3)
|
||||
REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: edge_cell_shifts, lattice, &
|
||||
new_edge_cell_shifts, pos
|
||||
REAL(kind=dp), DIMENSION(3) :: cell_v, cvi
|
||||
REAL(kind=dp), DIMENSION(:, :), POINTER :: atomic_energy, forces, virial
|
||||
REAL(kind=dp), DIMENSION(:, :, :), POINTER :: virial3d
|
||||
REAL(kind=sp), ALLOCATABLE, DIMENSION(:, :) :: lattice_sp, new_edge_cell_shifts_sp, &
|
||||
pos_sp
|
||||
REAL(kind=sp), DIMENSION(:, :), POINTER :: atomic_energy_sp, forces_sp
|
||||
TYPE(allegro_data_type), POINTER :: allegro_data
|
||||
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
|
||||
TYPE(pair_potential_single_type), POINTER :: pot
|
||||
TYPE(torch_dict_type) :: inputs, outputs
|
||||
TYPE(torch_tensor_type) :: atom_types_tensor, atomic_energy_tensor, forces_tensor, &
|
||||
lattice_tensor, new_edge_cell_shifts_tensor, pos_tensor, t_edge_index_tensor, &
|
||||
virial_tensor
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
NULLIFY (atomic_energy, forces, atomic_energy_sp, forces_sp, virial3d, virial)
|
||||
n_atoms = SIZE(particle_set)
|
||||
ALLOCATE (use_atom(n_atoms))
|
||||
use_atom = .FALSE.
|
||||
|
||||
DO ikind = 1, SIZE(atomic_kind_set)
|
||||
DO jkind = 1, SIZE(atomic_kind_set)
|
||||
pot => potparm%pot(ikind, jkind)%pot
|
||||
DO i = 1, SIZE(pot%type)
|
||||
IF (pot%type(i) /= allegro_type) CYCLE
|
||||
DO iat = 1, n_atoms
|
||||
IF (particle_set(iat)%atomic_kind%kind_number == ikind .OR. &
|
||||
particle_set(iat)%atomic_kind%kind_number == jkind) use_atom(iat) = .TRUE.
|
||||
END DO ! iat
|
||||
END DO ! i
|
||||
END DO ! jkind
|
||||
END DO ! ikind
|
||||
n_atoms_use = COUNT(use_atom)
|
||||
|
||||
! get allegro_data to save force, virial info and to load model
|
||||
CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
|
||||
IF (.NOT. ASSOCIATED(allegro_data)) THEN
|
||||
ALLOCATE (allegro_data)
|
||||
CALL fist_nonbond_env_set(fist_nonbond_env, allegro_data=allegro_data)
|
||||
NULLIFY (allegro_data%use_indices, allegro_data%force)
|
||||
CALL torch_model_load(allegro_data%model, pot%set(1)%allegro%allegro_file_name)
|
||||
CALL torch_model_freeze(allegro_data%model)
|
||||
END IF
|
||||
IF (ASSOCIATED(allegro_data%force)) THEN
|
||||
IF (SIZE(allegro_data%force, 2) /= n_atoms_use) THEN
|
||||
DEALLOCATE (allegro_data%force, allegro_data%use_indices)
|
||||
END IF
|
||||
END IF
|
||||
IF (.NOT. ASSOCIATED(allegro_data%force)) THEN
|
||||
ALLOCATE (allegro_data%force(3, n_atoms_use))
|
||||
ALLOCATE (allegro_data%use_indices(n_atoms_use))
|
||||
END IF
|
||||
|
||||
iat_use = 0
|
||||
DO iat = 1, n_atoms_use
|
||||
IF (use_atom(iat)) THEN
|
||||
iat_use = iat_use + 1
|
||||
allegro_data%use_indices(iat_use) = iat
|
||||
END IF
|
||||
END DO
|
||||
|
||||
nedges = 0
|
||||
|
||||
ALLOCATE (edge_index(2, SIZE(glob_loc_list_a)))
|
||||
ALLOCATE (edge_cell_shifts(3, SIZE(glob_loc_list_a)))
|
||||
ALLOCATE (temp_atom_types(SIZE(glob_loc_list_a)))
|
||||
|
||||
DO ilist = 1, nonbonded%nlists
|
||||
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
|
||||
npairs = neighbor_kind_pair%npairs
|
||||
IF (npairs == 0) CYCLE
|
||||
Kind_Group_Loop_Allegro: DO igrp = 1, neighbor_kind_pair%ngrp_kind
|
||||
istart = neighbor_kind_pair%grp_kind_start(igrp)
|
||||
iend = neighbor_kind_pair%grp_kind_end(igrp)
|
||||
ikind = neighbor_kind_pair%ij_kind(1, igrp)
|
||||
jkind = neighbor_kind_pair%ij_kind(2, igrp)
|
||||
list => neighbor_kind_pair%list
|
||||
cvi = neighbor_kind_pair%cell_vector
|
||||
pot => potparm%pot(ikind, jkind)%pot
|
||||
DO i = 1, SIZE(pot%type)
|
||||
IF (pot%type(i) /= allegro_type) CYCLE
|
||||
rab2_max = pot%set(i)%allegro%rcutsq
|
||||
cell_v = MATMUL(cell%hmat, cvi)
|
||||
pot => potparm%pot(ikind, jkind)%pot
|
||||
allegro => pot%set(i)%allegro
|
||||
npairs = iend - istart + 1
|
||||
IF (npairs /= 0) THEN
|
||||
ALLOCATE (sort_list(2, npairs), work_list(npairs))
|
||||
sort_list = list(:, istart:iend)
|
||||
! Sort the list of neighbors, this increases the efficiency for single
|
||||
! potential contributions
|
||||
CALL sort(sort_list(1, :), npairs, work_list)
|
||||
DO ipair = 1, npairs
|
||||
work_list(ipair) = sort_list(2, work_list(ipair))
|
||||
END DO
|
||||
sort_list(2, :) = work_list
|
||||
! find number of unique elements of array index 1
|
||||
nunique = 1
|
||||
DO ipair = 1, npairs - 1
|
||||
IF (sort_list(1, ipair + 1) /= sort_list(1, ipair)) nunique = nunique + 1
|
||||
END DO
|
||||
ipair = 1
|
||||
junique = sort_list(1, ipair)
|
||||
ifirst = 1
|
||||
DO iunique = 1, nunique
|
||||
atom_a = junique
|
||||
IF (glob_loc_list_a(ifirst) > atom_a) CYCLE
|
||||
DO mpair = ifirst, SIZE(glob_loc_list_a)
|
||||
IF (glob_loc_list_a(mpair) == atom_a) EXIT
|
||||
END DO
|
||||
ifirst = mpair
|
||||
DO mpair = ifirst, SIZE(glob_loc_list_a)
|
||||
IF (glob_loc_list_a(mpair) /= atom_a) EXIT
|
||||
END DO
|
||||
ilast = mpair - 1
|
||||
nloc_size = 0
|
||||
IF (ifirst /= 0) nloc_size = ilast - ifirst + 1
|
||||
DO WHILE (ipair <= npairs)
|
||||
IF (sort_list(1, ipair) /= junique) EXIT
|
||||
atom_b = sort_list(2, ipair)
|
||||
rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
|
||||
drij = DOT_PRODUCT(rij, rij)
|
||||
ipair = ipair + 1
|
||||
IF (drij <= rab2_max) THEN
|
||||
nedges = nedges + 1
|
||||
edge_index(:, nedges) = [atom_a - 1, atom_b - 1]
|
||||
edge_cell_shifts(:, nedges) = cvi
|
||||
END IF
|
||||
END DO
|
||||
ifirst = ilast + 1
|
||||
IF (ipair <= npairs) junique = sort_list(1, ipair)
|
||||
END DO
|
||||
DEALLOCATE (sort_list, work_list)
|
||||
END IF
|
||||
END DO
|
||||
END DO Kind_Group_Loop_Allegro
|
||||
END DO
|
||||
|
||||
allegro => pot%set(1)%allegro
|
||||
|
||||
ALLOCATE (temp_edge_index(2, nedges))
|
||||
temp_edge_index(:, :) = edge_index(:, :nedges)
|
||||
ALLOCATE (new_edge_cell_shifts(3, nedges))
|
||||
new_edge_cell_shifts(:, :) = edge_cell_shifts(:, :nedges)
|
||||
DEALLOCATE (edge_cell_shifts)
|
||||
|
||||
ALLOCATE (t_edge_index(nedges, 2))
|
||||
|
||||
t_edge_index(:, :) = TRANSPOSE(temp_edge_index)
|
||||
DEALLOCATE (temp_edge_index, edge_index)
|
||||
ALLOCATE (lattice(3, 3), lattice_sp(3, 3))
|
||||
lattice(:, :) = cell%hmat/pot%set(1)%allegro%unit_cell_val
|
||||
lattice_sp(:, :) = REAL(lattice, kind=sp)
|
||||
iat_use = 0
|
||||
ALLOCATE (pos(3, n_atoms_use), atom_types(n_atoms_use))
|
||||
DO iat = 1, n_atoms_use
|
||||
IF (.NOT. use_atom(iat)) CYCLE
|
||||
iat_use = iat_use + 1
|
||||
! Find index of the element based on its position in config.yaml file to have correct mapping
|
||||
DO i = 1, SIZE(allegro%type_names_torch)
|
||||
IF (particle_set(iat)%atomic_kind%element_symbol == allegro%type_names_torch(i)) THEN
|
||||
atom_idx = i - 1
|
||||
END IF
|
||||
END DO
|
||||
atom_types(iat_use) = atom_idx
|
||||
pos(:, iat) = r_last_update_pbc(iat)%r(:)/allegro%unit_coords_val
|
||||
END DO
|
||||
|
||||
CALL torch_dict_create(inputs)
|
||||
|
||||
IF (allegro%do_allegro_sp) THEN
|
||||
ALLOCATE (new_edge_cell_shifts_sp(3, nedges), pos_sp(3, n_atoms_use))
|
||||
new_edge_cell_shifts_sp(:, :) = REAL(new_edge_cell_shifts(:, :), kind=sp)
|
||||
pos_sp(:, :) = REAL(pos(:, :), kind=sp)
|
||||
DEALLOCATE (pos, new_edge_cell_shifts)
|
||||
CALL torch_tensor_from_array(pos_tensor, pos_sp)
|
||||
CALL torch_tensor_from_array(new_edge_cell_shifts_tensor, new_edge_cell_shifts_sp)
|
||||
CALL torch_tensor_from_array(lattice_tensor, lattice_sp)
|
||||
ELSE
|
||||
CALL torch_tensor_from_array(pos_tensor, pos)
|
||||
CALL torch_tensor_from_array(new_edge_cell_shifts_tensor, new_edge_cell_shifts)
|
||||
CALL torch_tensor_from_array(lattice_tensor, lattice)
|
||||
END IF
|
||||
|
||||
CALL torch_dict_insert(inputs, "pos", pos_tensor)
|
||||
CALL torch_dict_insert(inputs, "edge_cell_shift", new_edge_cell_shifts_tensor)
|
||||
CALL torch_dict_insert(inputs, "cell", lattice_tensor)
|
||||
CALL torch_tensor_release(pos_tensor)
|
||||
CALL torch_tensor_release(new_edge_cell_shifts_tensor)
|
||||
CALL torch_tensor_release(lattice_tensor)
|
||||
|
||||
CALL torch_tensor_from_array(t_edge_index_tensor, t_edge_index)
|
||||
CALL torch_dict_insert(inputs, "edge_index", t_edge_index_tensor)
|
||||
CALL torch_tensor_release(t_edge_index_tensor)
|
||||
|
||||
CALL torch_tensor_from_array(atom_types_tensor, atom_types)
|
||||
CALL torch_dict_insert(inputs, "atom_types", atom_types_tensor)
|
||||
CALL torch_tensor_release(atom_types_tensor)
|
||||
|
||||
CALL torch_dict_create(outputs)
|
||||
CALL torch_model_forward(allegro_data%model, inputs, outputs)
|
||||
pot_allegro = 0.0_dp
|
||||
|
||||
CALL torch_dict_get(outputs, "atomic_energy", atomic_energy_tensor)
|
||||
CALL torch_dict_get(outputs, "forces", forces_tensor)
|
||||
IF (allegro%do_allegro_sp) THEN
|
||||
CALL torch_tensor_data_ptr(atomic_energy_tensor, atomic_energy_sp)
|
||||
CALL torch_tensor_data_ptr(forces_tensor, forces_sp)
|
||||
allegro_data%force(:, :) = REAL(forces_sp(:, :), kind=dp)*allegro%unit_forces_val
|
||||
DO iat_use = 1, SIZE(unique_list_a)
|
||||
i = unique_list_a(iat_use)
|
||||
pot_allegro = pot_allegro + REAL(atomic_energy_sp(1, i), kind=dp)*allegro%unit_energy_val
|
||||
END DO
|
||||
DEALLOCATE (new_edge_cell_shifts_sp, pos_sp)
|
||||
ELSE
|
||||
CALL torch_tensor_data_ptr(atomic_energy_tensor, atomic_energy)
|
||||
CALL torch_tensor_data_ptr(forces_tensor, forces)
|
||||
|
||||
allegro_data%force(:, :) = forces(:, :)*allegro%unit_forces_val
|
||||
DO iat_use = 1, SIZE(unique_list_a)
|
||||
i = unique_list_a(iat_use)
|
||||
pot_allegro = pot_allegro + atomic_energy(1, i)*allegro%unit_energy_val
|
||||
END DO
|
||||
DEALLOCATE (pos, new_edge_cell_shifts)
|
||||
END IF
|
||||
CALL torch_tensor_release(atomic_energy_tensor)
|
||||
CALL torch_tensor_release(forces_tensor)
|
||||
|
||||
IF (use_virial) THEN
|
||||
CALL torch_dict_get(outputs, "virial", virial_tensor)
|
||||
CALL torch_tensor_data_ptr(virial_tensor, virial3d)
|
||||
allegro_data%virial(:, :) = RESHAPE(virial3d, [3, 3])*allegro%unit_energy_val
|
||||
CALL torch_tensor_release(virial_tensor)
|
||||
END IF
|
||||
|
||||
CALL torch_dict_release(inputs)
|
||||
CALL torch_dict_release(outputs)
|
||||
|
||||
DEALLOCATE (t_edge_index, atom_types)
|
||||
|
||||
IF (use_virial) allegro_data%virial(:, :) = allegro_data%virial/REAL(para_env%num_pe, dp)
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE allegro_energy_store_force_virial
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param fist_nonbond_env ...
|
||||
!> \param f_nonbond ...
|
||||
!> \param pv_nonbond ...
|
||||
!> \param use_virial ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
|
||||
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: f_nonbond, pv_nonbond
|
||||
LOGICAL, INTENT(IN) :: use_virial
|
||||
|
||||
INTEGER :: iat, iat_use
|
||||
TYPE(allegro_data_type), POINTER :: allegro_data
|
||||
|
||||
CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
|
||||
|
||||
IF (use_virial) THEN
|
||||
pv_nonbond = pv_nonbond + allegro_data%virial
|
||||
END IF
|
||||
|
||||
DO iat_use = 1, SIZE(allegro_data%use_indices)
|
||||
iat = allegro_data%use_indices(iat_use)
|
||||
CPASSERT(iat >= 1 .AND. iat <= SIZE(f_nonbond, 2))
|
||||
f_nonbond(1:3, iat) = f_nonbond(1:3, iat) + allegro_data%force(1:3, iat_use)
|
||||
END DO
|
||||
|
||||
END SUBROUTINE allegro_add_force_virial
|
||||
END MODULE manybody_allegro
|
||||
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -28,10 +28,6 @@ MODULE manybody_potential
|
|||
USE kinds, ONLY: dp
|
||||
USE manybody_ace, ONLY: ace_add_force_virial,&
|
||||
ace_energy_store_force_virial
|
||||
USE manybody_allegro, ONLY: allegro_add_force_virial,&
|
||||
allegro_energy_store_force_virial,&
|
||||
destroy_allegro_arrays,&
|
||||
setup_allegro_arrays
|
||||
USE manybody_deepmd, ONLY: deepmd_add_force_virial,&
|
||||
deepmd_energy_store_force_virial
|
||||
USE manybody_eam, ONLY: get_force_eam
|
||||
|
|
@ -43,10 +39,8 @@ MODULE manybody_potential
|
|||
gal21_energy,&
|
||||
gal21_forces,&
|
||||
setup_gal21_arrays
|
||||
USE manybody_nequip, ONLY: destroy_nequip_arrays,&
|
||||
nequip_add_force_virial,&
|
||||
nequip_energy_store_force_virial,&
|
||||
setup_nequip_arrays
|
||||
USE manybody_nequip, ONLY: nequip_add_force_virial,&
|
||||
nequip_energy_store_force_virial
|
||||
USE manybody_siepmann, ONLY: destroy_siepmann_arrays,&
|
||||
print_nr_ions_siepmann,&
|
||||
setup_siepmann_arrays,&
|
||||
|
|
@ -59,10 +53,9 @@ MODULE manybody_potential
|
|||
tersoff_forces
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pair_potential_types, ONLY: &
|
||||
ace_type, allegro_pot_type, allegro_type, deepmd_type, ea_type, eam_pot_type, &
|
||||
gal21_pot_type, gal21_type, gal_pot_type, gal_type, nequip_pot_type, nequip_type, &
|
||||
pair_potential_pp_type, pair_potential_single_type, siepmann_pot_type, siepmann_type, &
|
||||
tersoff_pot_type, tersoff_type
|
||||
ace_type, allegro_type, deepmd_type, ea_type, eam_pot_type, gal21_pot_type, gal21_type, &
|
||||
gal_pot_type, gal_type, nequip_type, pair_potential_pp_type, pair_potential_single_type, &
|
||||
siepmann_pot_type, siepmann_type, tersoff_pot_type, tersoff_type
|
||||
USE particle_types, ONLY: particle_type
|
||||
USE util, ONLY: sort
|
||||
#include "./base/base_uses.f90"
|
||||
|
|
@ -109,7 +102,7 @@ CONTAINS
|
|||
INTEGER :: atom_a, atom_b, handle, i, iend, ifirst, igrp, ikind, ilast, ilist, indexa, &
|
||||
ipair, iparticle, iparticle_local, istart, iunique, jkind, junique, mpair, nkinds, &
|
||||
nloc_size, npairs, nparticle, nparticle_local, nr_h3O, nr_o, nr_oh, nunique
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a, work_list
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, work_list
|
||||
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list
|
||||
LOGICAL :: any_ace, any_allegro, any_deepmd, &
|
||||
any_gal, any_gal21, any_nequip, &
|
||||
|
|
@ -120,14 +113,12 @@ CONTAINS
|
|||
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
|
||||
REAL(KIND=dp), POINTER :: fembed(:)
|
||||
TYPE(allegro_pot_type), POINTER :: allegro
|
||||
TYPE(eam_pot_type), POINTER :: eam
|
||||
TYPE(eam_type), DIMENSION(:), POINTER :: eam_data
|
||||
TYPE(fist_neighbor_type), POINTER :: nonbonded
|
||||
TYPE(gal21_pot_type), POINTER :: gal21
|
||||
TYPE(gal_pot_type), POINTER :: gal
|
||||
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
|
||||
TYPE(nequip_pot_type), POINTER :: nequip
|
||||
TYPE(pair_potential_pp_type), POINTER :: potparm
|
||||
TYPE(pair_potential_single_type), POINTER :: pot
|
||||
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
|
||||
|
|
@ -139,8 +130,8 @@ CONTAINS
|
|||
any_siepmann = .FALSE.
|
||||
any_gal = .FALSE.
|
||||
any_gal21 = .FALSE.
|
||||
any_nequip = .FALSE.
|
||||
any_allegro = .FALSE.
|
||||
any_nequip = .FALSE.
|
||||
any_ace = .FALSE.
|
||||
any_deepmd = .FALSE.
|
||||
CALL timeset(routineN, handle)
|
||||
|
|
@ -186,8 +177,8 @@ CONTAINS
|
|||
pot => potparm%pot(ikind, jkind)%pot
|
||||
any_tersoff = any_tersoff .OR. ANY(pot%type == tersoff_type)
|
||||
any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
|
||||
any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
|
||||
any_ace = any_ace .OR. ANY(pot%type == ace_type)
|
||||
any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
|
||||
any_deepmd = any_deepmd .OR. ANY(pot%type == deepmd_type)
|
||||
any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type)
|
||||
any_gal = any_gal .OR. ANY(pot%type == gal_type)
|
||||
|
|
@ -198,23 +189,20 @@ CONTAINS
|
|||
! NEQUIP
|
||||
IF (any_nequip) THEN
|
||||
NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a)
|
||||
CALL setup_nequip_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
|
||||
CALL nequip_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, potparm, &
|
||||
nequip, glob_loc_list_a, r_last_update_pbc, pot_nequip, &
|
||||
fist_nonbond_env, para_env, use_virial)
|
||||
CALL nequip_energy_store_force_virial(nonbonded, particle_set, local_particles, cell, &
|
||||
atomic_kind_set, potparm, r_last_update_pbc, &
|
||||
pot_nequip, fist_nonbond_env, &
|
||||
para_env, use_virial, nequip_type)
|
||||
pot_manybody = pot_manybody + pot_nequip
|
||||
CALL destroy_nequip_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a)
|
||||
END IF
|
||||
! ALLEGRO
|
||||
IF (any_allegro) THEN
|
||||
NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
|
||||
CALL setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
|
||||
unique_list_a, cell)
|
||||
CALL allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, potparm, &
|
||||
allegro, glob_loc_list_a, r_last_update_pbc, pot_allegro, &
|
||||
fist_nonbond_env, unique_list_a, para_env, use_virial)
|
||||
NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a)
|
||||
CALL nequip_energy_store_force_virial(nonbonded, particle_set, local_particles, cell, &
|
||||
atomic_kind_set, potparm, r_last_update_pbc, &
|
||||
pot_allegro, fist_nonbond_env, &
|
||||
para_env, use_virial, allegro_type)
|
||||
pot_manybody = pot_manybody + pot_allegro
|
||||
CALL destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
|
||||
END IF
|
||||
! ACE
|
||||
IF (any_ace) THEN
|
||||
|
|
@ -609,8 +597,8 @@ CONTAINS
|
|||
TYPE(tersoff_pot_type), POINTER :: tersoff
|
||||
|
||||
any_tersoff = .FALSE.
|
||||
any_nequip = .FALSE.
|
||||
any_allegro = .FALSE.
|
||||
any_nequip = .FALSE.
|
||||
any_siepmann = .FALSE.
|
||||
any_ace = .FALSE.
|
||||
any_deepmd = .FALSE.
|
||||
|
|
@ -663,6 +651,26 @@ CONTAINS
|
|||
IF (any_deepmd) &
|
||||
CALL deepmd_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
|
||||
! NEQUIP
|
||||
DO ikind = 1, nkinds
|
||||
DO jkind = ikind, nkinds
|
||||
any_nequip = any_nequip .OR. ANY(potparm%pot(ikind, jkind)%pot%type == nequip_type)
|
||||
END DO
|
||||
END DO
|
||||
IF (any_nequip) THEN
|
||||
CALL nequip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
END IF
|
||||
|
||||
! ALLEGRO
|
||||
DO ikind = 1, nkinds
|
||||
DO jkind = ikind, nkinds
|
||||
any_allegro = any_allegro .OR. ANY(potparm%pot(ikind, jkind)%pot%type == allegro_type)
|
||||
END DO
|
||||
END DO
|
||||
IF (any_allegro) THEN
|
||||
CALL nequip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
END IF
|
||||
|
||||
! starting the force loop
|
||||
DO ilist = 1, nonbonded%nlists
|
||||
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
|
||||
|
|
@ -1054,16 +1062,6 @@ CONTAINS
|
|||
CALL destroy_gal_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a)
|
||||
END IF
|
||||
|
||||
! NEQUIP
|
||||
IF (any_nequip) THEN
|
||||
CALL nequip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
END IF
|
||||
|
||||
! ALLEGRO
|
||||
IF (any_allegro) THEN
|
||||
CALL allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
END IF
|
||||
|
||||
IF (use_virial) THEN
|
||||
pv_nonbond(1, 1) = pv_nonbond(1, 1) + ptens11
|
||||
pv_nonbond(1, 2) = pv_nonbond(1, 2) + ptens12
|
||||
|
|
|
|||
|
|
@ -188,7 +188,7 @@ CONTAINS
|
|||
DO k = 1, SIZE(pot%type)
|
||||
SELECT CASE (pot%type(k))
|
||||
CASE (lj_type, lj_charmm_type, wl_type, gw_type, ft_type, ftd_type, ip_type, &
|
||||
b4_type, bm_type, gp_type, ea_type, nequip_type, allegro_type, tab_type, deepmd_type, ace_type)
|
||||
b4_type, bm_type, gp_type, ea_type, allegro_type, nequip_type, tab_type, deepmd_type, ace_type)
|
||||
pot%no_pp = .FALSE.
|
||||
CASE (tersoff_type)
|
||||
pot%no_mb = .FALSE.
|
||||
|
|
@ -688,12 +688,9 @@ CONTAINS
|
|||
pot_par(nk, 2) = potparm%pot(i, j)%pot%set(1)%eam%drhoar
|
||||
pot_par(nk, 3) = potparm%pot(i, j)%pot%set(1)%eam%acutal
|
||||
pot_par(nk, 4) = potparm%pot(i, j)%pot%set(1)%eam%npoints
|
||||
CASE (nequip_type)
|
||||
CASE (nequip_type, allegro_type)
|
||||
pot_par(nk, 1) = str2id( &
|
||||
TRIM(potparm%pot(i, j)%pot%set(1)%nequip%nequip_file_name))
|
||||
CASE (allegro_type)
|
||||
pot_par(nk, 1) = str2id( &
|
||||
TRIM(potparm%pot(i, j)%pot%set(1)%allegro%allegro_file_name))
|
||||
TRIM(potparm%pot(i, j)%pot%set(1)%nequip%pot_file_name))
|
||||
CASE (ace_type)
|
||||
pot_par(nk, 1) = str2id( &
|
||||
TRIM(potparm%pot(i, j)%pot%set(1)%ace%ace_file_name))
|
||||
|
|
|
|||
|
|
@ -109,7 +109,6 @@ MODULE pair_potential_types
|
|||
ipbv_pot_type, &
|
||||
eam_pot_type, &
|
||||
nequip_pot_type, &
|
||||
allegro_pot_type, &
|
||||
deepmd_pot_type, &
|
||||
ace_pot_type, &
|
||||
tersoff_pot_type, &
|
||||
|
|
@ -191,30 +190,17 @@ MODULE pair_potential_types
|
|||
|
||||
! **************************************************************************************************
|
||||
TYPE nequip_pot_type
|
||||
CHARACTER(LEN=default_path_length) :: nequip_file_name = 'NULL', nequip_version = 'NULL', &
|
||||
unit_coords = 'NULL', unit_forces = 'NULL', &
|
||||
unit_energy = 'NULL', unit_cell = 'NULL'
|
||||
CHARACTER(LEN=default_path_length) :: pot_file_name = 'NULL', &
|
||||
unit_length = 'NULL', unit_forces = 'NULL', &
|
||||
unit_energy = 'NULL'
|
||||
CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
|
||||
REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
|
||||
unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp, &
|
||||
unit_cell_val = 1.0_dp
|
||||
LOGICAL :: do_nequip_sp = .FALSE.
|
||||
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: cutoff_matrix
|
||||
INTEGER :: num_types = 0
|
||||
REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_length_val = 1.0_dp, &
|
||||
unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp
|
||||
LOGICAL :: mixed_precision = .FALSE.
|
||||
END TYPE nequip_pot_type
|
||||
|
||||
! **************************************************************************************************
|
||||
TYPE allegro_pot_type
|
||||
CHARACTER(LEN=default_path_length) :: allegro_file_name = 'NULL', unit_cell = 'NULL', &
|
||||
nequip_version = 'NULL', unit_coords = 'NULL', &
|
||||
unit_forces = 'NULL', unit_energy = 'NULL'
|
||||
|
||||
CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
|
||||
|
||||
REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
|
||||
unit_forces_val = 1.0_dp, unit_cell_val = 1.0_dp, &
|
||||
unit_energy_val = 1.0_dp
|
||||
LOGICAL :: do_allegro_sp = .FALSE.
|
||||
END TYPE allegro_pot_type
|
||||
|
||||
! **************************************************************************************************
|
||||
TYPE buck4ran_pot_type
|
||||
REAL(KIND=dp) :: a = 0.0_dp
|
||||
|
|
@ -367,7 +353,6 @@ MODULE pair_potential_types
|
|||
TYPE(goodwin_pot_type), POINTER :: goodwin => NULL()
|
||||
TYPE(eam_pot_type), POINTER :: eam => NULL()
|
||||
TYPE(nequip_pot_type), POINTER :: nequip => NULL()
|
||||
TYPE(allegro_pot_type), POINTER :: allegro => NULL()
|
||||
TYPE(ace_pot_type), POINTER :: ace => NULL()
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd => NULL()
|
||||
TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL()
|
||||
|
|
@ -483,18 +468,11 @@ CONTAINS
|
|||
CASE (deepmd_type)
|
||||
IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
|
||||
(pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE.
|
||||
CASE (nequip_type)
|
||||
IF ((pot1%set(i)%nequip%nequip_file_name == pot2%set(i)%nequip%nequip_file_name) .AND. &
|
||||
(pot1%set(i)%nequip%unit_coords == pot2%set(i)%nequip%unit_coords) .AND. &
|
||||
CASE (nequip_type, allegro_type)
|
||||
IF ((pot1%set(i)%nequip%pot_file_name == pot2%set(i)%nequip%pot_file_name) .AND. &
|
||||
(pot1%set(i)%nequip%unit_length == pot2%set(i)%nequip%unit_length) .AND. &
|
||||
(pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
|
||||
(pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy) .AND. &
|
||||
(pot1%set(i)%nequip%unit_cell == pot2%set(i)%nequip%unit_cell)) mycompare = .TRUE.
|
||||
CASE (allegro_type)
|
||||
IF ((pot1%set(i)%allegro%allegro_file_name == pot2%set(i)%allegro%allegro_file_name) .AND. &
|
||||
(pot1%set(i)%allegro%unit_coords == pot2%set(i)%allegro%unit_coords) .AND. &
|
||||
(pot1%set(i)%allegro%unit_forces == pot2%set(i)%allegro%unit_forces) .AND. &
|
||||
(pot1%set(i)%allegro%unit_energy == pot2%set(i)%allegro%unit_energy) .AND. &
|
||||
(pot1%set(i)%allegro%unit_cell == pot2%set(i)%allegro%unit_cell)) mycompare = .TRUE.
|
||||
(pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy)) mycompare = .TRUE.
|
||||
CASE (ft_type)
|
||||
IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
|
||||
(pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
|
||||
|
|
@ -631,7 +609,6 @@ CONTAINS
|
|||
potparm%set(i)%goodwin, &
|
||||
potparm%set(i)%eam, &
|
||||
potparm%set(i)%nequip, &
|
||||
potparm%set(i)%allegro, &
|
||||
potparm%set(i)%ace, &
|
||||
potparm%set(i)%deepmd, &
|
||||
potparm%set(i)%buck4r, &
|
||||
|
|
@ -677,7 +654,6 @@ CONTAINS
|
|||
CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
|
||||
CALL pair_potential_eam_clean(potparm%set(i)%eam)
|
||||
CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
|
||||
CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
|
||||
CALL pair_potential_ace_clean(potparm%set(i)%ace)
|
||||
CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
|
||||
CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
|
||||
|
|
@ -735,7 +711,6 @@ CONTAINS
|
|||
CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
|
||||
CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
|
||||
CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
|
||||
CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
|
||||
CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
|
||||
CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
|
||||
CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
|
||||
|
|
@ -786,7 +761,6 @@ CONTAINS
|
|||
(ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
|
||||
|
|
@ -839,7 +813,6 @@ CONTAINS
|
|||
CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
|
||||
CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
|
||||
CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
|
||||
CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
|
||||
CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
|
||||
CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
|
||||
CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
|
||||
|
|
@ -876,7 +849,6 @@ CONTAINS
|
|||
CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
|
||||
CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
|
||||
CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
|
||||
CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
|
||||
CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
|
||||
CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
|
||||
CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
|
||||
|
|
@ -915,7 +887,6 @@ CONTAINS
|
|||
CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
|
||||
CALL pair_potential_eam_release(potparm%set(i)%eam)
|
||||
CALL pair_potential_nequip_release(potparm%set(i)%nequip)
|
||||
CALL pair_potential_allegro_release(potparm%set(i)%allegro)
|
||||
CALL pair_potential_ace_release(potparm%set(i)%ace)
|
||||
CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
|
||||
CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
|
||||
|
|
@ -1091,7 +1062,6 @@ CONTAINS
|
|||
!> \param goodwin ...
|
||||
!> \param eam ...
|
||||
!> \param nequip ...
|
||||
!> \param allegro ...
|
||||
!> \param bmhft ...
|
||||
!> \param bmhftd ...
|
||||
!> \param ipbv ...
|
||||
|
|
@ -1108,17 +1078,16 @@ CONTAINS
|
|||
!> \author Teodoro Laino [Teo] 11.2005
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
|
||||
nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
|
||||
nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, &
|
||||
gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
|
||||
TYPE(pair_potential_p_type), POINTER :: p
|
||||
INTEGER, INTENT(IN) :: lb1_new, ub1_new
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, allegro, &
|
||||
bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, bmhft, &
|
||||
bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
|
||||
|
||||
INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
|
||||
LOGICAL :: check, lace, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, &
|
||||
lgal21, lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, &
|
||||
lwilliams
|
||||
LOGICAL :: check, lace, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
|
||||
lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, lwilliams
|
||||
TYPE(pair_potential_p_type), POINTER :: work
|
||||
|
||||
NULLIFY (work)
|
||||
|
|
@ -1129,7 +1098,6 @@ CONTAINS
|
|||
lgoodwin = .FALSE.; IF (PRESENT(goodwin)) lgoodwin = goodwin
|
||||
leam = .FALSE.; IF (PRESENT(eam)) leam = eam
|
||||
lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
|
||||
lallegro = .FALSE.; IF (PRESENT(allegro)) lallegro = allegro
|
||||
lace = .FALSE.; IF (PRESENT(ace)) lace = ace
|
||||
ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
|
||||
lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
|
||||
|
|
@ -1146,49 +1114,42 @@ CONTAINS
|
|||
|
||||
IF (llj) THEN
|
||||
ipot = lj_type
|
||||
check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip .OR. lallegro &
|
||||
check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (llj_charmm) THEN
|
||||
ipot = lj_charmm_type
|
||||
check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip .OR. lallegro &
|
||||
check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lwilliams) THEN
|
||||
ipot = wl_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip .OR. lallegro &
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgoodwin) THEN
|
||||
ipot = gw_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (leam) THEN
|
||||
ipot = ea_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip .OR. lallegro &
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lnequip) THEN
|
||||
ipot = nequip_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lallegro) THEN
|
||||
ipot = allegro_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
|
|
@ -1196,42 +1157,42 @@ CONTAINS
|
|||
IF (lace) THEN
|
||||
ipot = ace_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (ldeepmd) THEN
|
||||
ipot = deepmd_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbmhft) THEN
|
||||
ipot = ft_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbmhftd) THEN
|
||||
ipot = ftd_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lipbv) THEN
|
||||
ipot = ip_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbuck4r) THEN
|
||||
ipot = b4_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
|
|
@ -1245,42 +1206,42 @@ CONTAINS
|
|||
IF (ltersoff) THEN
|
||||
ipot = tersoff_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lsiepmann) THEN
|
||||
ipot = siepmann_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgal) THEN
|
||||
ipot = gal_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgal21) THEN
|
||||
ipot = gal21_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgp) THEN
|
||||
ipot = gp_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (ltab) THEN
|
||||
ipot = tab_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
|
||||
.OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
|
|
@ -1321,10 +1282,8 @@ CONTAINS
|
|||
CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
|
||||
CASE (ea_type)
|
||||
CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
|
||||
CASE (nequip_type)
|
||||
CASE (nequip_type, allegro_type)
|
||||
CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
|
||||
CASE (allegro_type)
|
||||
CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
|
||||
CASE (ace_type)
|
||||
CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
|
||||
CASE (deepmd_type)
|
||||
|
|
@ -1893,59 +1852,6 @@ CONTAINS
|
|||
END IF
|
||||
END SUBROUTINE pair_potential_nequip_release
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Creates the ALLEGRO potential type
|
||||
!> \param allegro ...
|
||||
!> \author Gabriele Tocci 2023
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_allegro_create(allegro)
|
||||
TYPE(allegro_pot_type), POINTER :: allegro
|
||||
|
||||
CPASSERT(.NOT. ASSOCIATED(allegro))
|
||||
ALLOCATE (allegro)
|
||||
END SUBROUTINE pair_potential_allegro_create
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Copy two ALLEGRO potential type
|
||||
!> \param allegro_source ...
|
||||
!> \param allegro_dest ...
|
||||
!> \author Gabriele Tocci 2023
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_allegro_copy(allegro_source, allegro_dest)
|
||||
TYPE(allegro_pot_type), POINTER :: allegro_source, allegro_dest
|
||||
|
||||
IF (.NOT. ASSOCIATED(allegro_source)) RETURN
|
||||
IF (ASSOCIATED(allegro_dest)) CALL pair_potential_allegro_release(allegro_dest)
|
||||
CALL pair_potential_allegro_create(allegro_dest)
|
||||
allegro_dest = allegro_source
|
||||
END SUBROUTINE pair_potential_allegro_copy
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Creates the ALLEGRO potential type
|
||||
!> \param allegro ...
|
||||
!> \author Gabriele Tocci 2023
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_allegro_clean(allegro)
|
||||
TYPE(allegro_pot_type), POINTER :: allegro
|
||||
|
||||
IF (.NOT. ASSOCIATED(allegro)) RETURN
|
||||
allegro = allegro_pot_type()
|
||||
|
||||
END SUBROUTINE pair_potential_allegro_clean
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Destroys the ALLEGRO potential type
|
||||
!> \param allegro ...
|
||||
!> \author Gabriele Tocci 2023
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_allegro_release(allegro)
|
||||
TYPE(allegro_pot_type), POINTER :: allegro
|
||||
|
||||
IF (ASSOCIATED(allegro)) THEN
|
||||
DEALLOCATE (allegro)
|
||||
END IF
|
||||
END SUBROUTINE pair_potential_allegro_release
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Creates the BMHFT (TOSI-FUMI) potential type
|
||||
!> \param ft ...
|
||||
|
|
|
|||
|
|
@ -211,6 +211,11 @@ void torch_c_dict_release(torch_c_dict_t *dict) { delete (dict); }
|
|||
******************************************************************************/
|
||||
void torch_c_model_load(torch_c_model_t **model_out, const char *filename) {
|
||||
assert(*model_out == NULL);
|
||||
// JIT Fusion strategy optimization, hardcode dynamic 10, see also
|
||||
// https://github.com/mir-group/pair_nequip_allegro.git
|
||||
torch::jit::FusionStrategy strategy = {
|
||||
{torch::jit::FusionBehavior::DYNAMIC, 10}};
|
||||
torch::jit::setFusionStrategy(strategy);
|
||||
torch::jit::Module *model = new torch::jit::Module();
|
||||
*model = torch::jit::load(filename, get_device());
|
||||
model->eval(); // Set to evaluation mode to disable gradients, drop-out, etc.
|
||||
|
|
|
|||
|
|
@ -1,61 +0,0 @@
|
|||
&GLOBAL
|
||||
PROJECT Si
|
||||
RUN_TYPE MD
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVT
|
||||
STEPS 0
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 1
|
||||
&THERMOSTAT
|
||||
REGION GLOBAL
|
||||
TYPE CSVR
|
||||
&CSVR
|
||||
TIMECON 100.
|
||||
&END CSVR
|
||||
&END THERMOSTAT
|
||||
&END MD
|
||||
&PRINT
|
||||
&FORCES
|
||||
UNIT eV*angstrom^-1
|
||||
&EACH
|
||||
MD 1
|
||||
&END EACH
|
||||
&END FORCES
|
||||
&END PRINT
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
&MM
|
||||
&FORCEFIELD
|
||||
&NONBONDED
|
||||
&ALLEGRO
|
||||
ATOMS Si
|
||||
PARM_FILE_NAME Allegro/si-deployed-neq060dp.pth
|
||||
UNIT_COORDS angstrom
|
||||
UNIT_ENERGY eV
|
||||
UNIT_FORCES eV*angstrom^-1
|
||||
&END ALLEGRO
|
||||
&END NONBONDED
|
||||
&END FORCEFIELD
|
||||
&POISSON
|
||||
&EWALD
|
||||
EWALD_TYPE none
|
||||
&END EWALD
|
||||
&END POISSON
|
||||
&END MM
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 10.861999859992501 10.861999859992501 10.861999859992501
|
||||
# MULTIPLE_UNIT_CELL 4 4 4
|
||||
&END CELL
|
||||
&TOPOLOGY
|
||||
COORD_FILE_FORMAT XYZ
|
||||
COORD_FILE_NAME Si.xyz
|
||||
# MULTIPLE_UNIT_CELL 4 4 4
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -1,66 +0,0 @@
|
|||
64
|
||||
|
||||
Si 0.10000000 0.00000000 0.00000000
|
||||
Si 0.10000000 2.71549996 2.71549996
|
||||
Si 2.71549996 2.71549996 0.00000000
|
||||
Si 2.71549996 0.00000000 2.71549996
|
||||
Si 4.07324995 1.35774998 4.07324995
|
||||
Si 1.35774998 1.35774998 1.35774998
|
||||
Si 1.35774998 4.07324995 4.07324995
|
||||
Si 4.07324995 4.07324995 1.35774998
|
||||
Si 0.00000000 0.00000000 5.43099993
|
||||
Si 0.00000000 2.71549996 8.14649989
|
||||
Si 2.71549996 2.71549996 5.43099993
|
||||
Si 2.71549996 0.00000000 8.14649989
|
||||
Si 4.07324995 1.35774998 9.50424988
|
||||
Si 1.35774998 1.35774998 6.78874991
|
||||
Si 1.35774998 4.07324995 9.50424988
|
||||
Si 4.07324995 4.07324995 6.78874991
|
||||
Si 0.00000000 5.43099993 0.00000000
|
||||
Si 0.00000000 8.14649989 2.71549996
|
||||
Si 2.71549996 8.14649989 0.00000000
|
||||
Si 2.71549996 5.43099993 2.71549996
|
||||
Si 4.07324995 6.78874991 4.07324995
|
||||
Si 1.35774998 6.78874991 1.35774998
|
||||
Si 1.35774998 9.50424988 4.07324995
|
||||
Si 4.07324995 9.50424988 1.35774998
|
||||
Si 0.00000000 5.43099993 5.43099993
|
||||
Si 0.00000000 8.14649989 8.14649989
|
||||
Si 2.71549996 8.14649989 5.43099993
|
||||
Si 2.71549996 5.43099993 8.14649989
|
||||
Si 4.07324995 6.78874991 9.50424988
|
||||
Si 1.35774998 6.78874991 6.78874991
|
||||
Si 1.35774998 9.50424988 9.50424988
|
||||
Si 4.07324995 9.50424988 6.78874991
|
||||
Si 5.43099993 0.00000000 0.00000000
|
||||
Si 5.43099993 2.71549996 2.71549996
|
||||
Si 8.14649989 2.71549996 0.00000000
|
||||
Si 8.14649989 0.00000000 2.71549996
|
||||
Si 9.50424988 1.35774998 4.07324995
|
||||
Si 6.78874991 1.35774998 1.35774998
|
||||
Si 6.78874991 4.07324995 4.07324995
|
||||
Si 9.50424988 4.07324995 1.35774998
|
||||
Si 5.43099993 0.00000000 5.43099993
|
||||
Si 5.43099993 2.71549996 8.14649989
|
||||
Si 8.14649989 2.71549996 5.43099993
|
||||
Si 8.14649989 0.00000000 8.14649989
|
||||
Si 9.50424988 1.35774998 9.50424988
|
||||
Si 6.78874991 1.35774998 6.78874991
|
||||
Si 6.78874991 4.07324995 9.50424988
|
||||
Si 9.50424988 4.07324995 6.78874991
|
||||
Si 5.43099993 5.43099993 0.00000000
|
||||
Si 5.43099993 8.14649989 2.71549996
|
||||
Si 8.14649989 8.14649989 0.00000000
|
||||
Si 8.14649989 5.43099993 2.71549996
|
||||
Si 9.50424988 6.78874991 4.07324995
|
||||
Si 6.78874991 6.78874991 1.35774998
|
||||
Si 6.78874991 9.50424988 4.07324995
|
||||
Si 9.50424988 9.50424988 1.35774998
|
||||
Si 5.43099993 5.43099993 5.43099993
|
||||
Si 5.43099993 8.14649989 8.14649989
|
||||
Si 8.14649989 8.14649989 5.43099993
|
||||
Si 8.14649989 5.43099993 8.14649989
|
||||
Si 9.50424988 6.78874991 9.50424988
|
||||
Si 6.78874991 6.78874991 6.78874991
|
||||
Si 6.78874991 9.50424988 9.50424988
|
||||
Si 9.60424988 9.50424988 6.78874991
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
# Test of Allegro using libtorch https://pytorch.org/cppdocs/installing.html
|
||||
"Si-dp.inp" = [{matcher="M011", tol=1.0E-12, ref=-305.905681109061788}]
|
||||
"water-bulk-sp.inp" = [{matcher="M011", tol=1.0E-6, ref=-556.070399189654040}]
|
||||
"water-bulk.inp" = [{matcher="M011", tol=1.0E-9, ref=-550.634583715432086},
|
||||
{matcher="M031", tol=1.0E-6, ref=3.40720924931E+04}]
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -20,16 +20,18 @@
|
|||
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
STRESS_TENSOR ANALYTICAL
|
||||
&MM
|
||||
&FORCEFIELD
|
||||
&NONBONDED
|
||||
&ALLEGRO
|
||||
&NEQUIP
|
||||
ATOMS H O
|
||||
PARM_FILE_NAME Allegro/gra-water-deployed-neq060sp.pth
|
||||
UNIT_COORDS angstrom
|
||||
MODEL_TYPE ALLEGRO
|
||||
POT_FILE_NAME Allegro/waterscan-allegro0.8.0.nequip.pth
|
||||
UNIT_ENERGY eV
|
||||
UNIT_FORCES eV*angstrom^-1
|
||||
&END ALLEGRO
|
||||
UNIT_LENGTH angstrom
|
||||
&END NEQUIP
|
||||
&END NONBONDED
|
||||
&END FORCEFIELD
|
||||
&POISSON
|
||||
|
|
@ -41,6 +43,11 @@
|
|||
&PRINT
|
||||
&FORCES
|
||||
&END FORCES
|
||||
&STRESS_TENSOR
|
||||
&EACH
|
||||
MD 1
|
||||
&END EACH
|
||||
&END STRESS_TENSOR
|
||||
&END PRINT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
@ -50,7 +57,6 @@
|
|||
&END CELL
|
||||
&TOPOLOGY
|
||||
COORD_FILE_FORMAT XYZ
|
||||
# coordinates must be ordered by atomic number
|
||||
COORD_FILE_NAME ../regtest-nequip/water-bulk.xyz
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
# Test of NequIP using libtorch https://pytorch.org/cppdocs/installing.html
|
||||
"water-sp.inp" = [{matcher="M011", tol=1.0E-6, ref=-17.195440909240052}]
|
||||
"water-bulk-dp.inp" = [{matcher="M031", tol=1.0E-9, ref=3.78036960937E+04}]
|
||||
"water-bulk.inp" = [{matcher="M011", tol=1.0E-9, ref=-550.635061584740356},
|
||||
{matcher="M031", tol=1.0E-6, ref=3.41015357500E+04}]
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -25,10 +25,11 @@
|
|||
&NONBONDED
|
||||
&NEQUIP
|
||||
ATOMS H O
|
||||
PARM_FILE_NAME NequIP/water-deployed-neq060dp.pth
|
||||
UNIT_COORDS angstrom
|
||||
MODEL_TYPE NEQUIP
|
||||
POT_FILE_NAME NequIP/waterscan-neq0.16.nequip.pth
|
||||
UNIT_ENERGY eV
|
||||
UNIT_FORCES eV*angstrom^-1
|
||||
UNIT_LENGTH angstrom
|
||||
&END NEQUIP
|
||||
&END NONBONDED
|
||||
&END FORCEFIELD
|
||||
|
|
@ -53,7 +54,6 @@
|
|||
&END CELL
|
||||
&TOPOLOGY
|
||||
COORD_FILE_FORMAT XYZ
|
||||
# coordinates must be ordered by atomic number
|
||||
COORD_FILE_NAME ./water-bulk.xyz
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
|
|
@ -1,47 +0,0 @@
|
|||
&GLOBAL
|
||||
PROJECT water
|
||||
RUN_TYPE ENERGY_FORCE
|
||||
&PRINT DEBUG
|
||||
&END PRINT
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
&MM
|
||||
&FORCEFIELD
|
||||
&NONBONDED
|
||||
&NEQUIP
|
||||
ATOMS H O
|
||||
PARM_FILE_NAME NequIP/water-deployed-neq060sp.pth
|
||||
UNIT_COORDS angstrom
|
||||
UNIT_ENERGY eV
|
||||
UNIT_FORCES eV*angstrom^-1
|
||||
&END NEQUIP
|
||||
&END NONBONDED
|
||||
&END FORCEFIELD
|
||||
&POISSON
|
||||
&EWALD
|
||||
EWALD_TYPE none
|
||||
&END EWALD
|
||||
&END POISSON
|
||||
&END MM
|
||||
&PRINT
|
||||
&FORCES
|
||||
&END FORCES
|
||||
&END PRINT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 9.85 9.85 9.85
|
||||
# MULTIPLE_UNIT_CELL 4 4 4
|
||||
&END CELL
|
||||
# coordinates must be ordered by atomic number
|
||||
&COORD
|
||||
H 42.886169670000001 -0.055681660000000001 38.329161120000002
|
||||
H 34.202588720000001 -0.6185484 37.365568080000003
|
||||
O 43.209908720000001 -0.062845650000000003 47.25931559
|
||||
&END COORD
|
||||
&TOPOLOGY
|
||||
# MULTIPLE_UNIT_CELL 4 4 4
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
Loading…
Add table
Add a link
Reference in a new issue