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pair_style deepmd/kk does not populate global virial / thermo pressure for a DPA4 pt_expt model

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Valutazione

Difficoltà
3/5
Tempo stimato
1-2 giorni
Idoneità per principianti
68/100
Tipo di issue
Bug
Chiarezza
Specificata chiaramente
Stato di attività
Attiva
Stack tecnologico
cpp, pytorch
Ambito
backend, machine-learning

Direzione di ricerca

Inizia in source/lmp/pair_deepmd_kokkos.cpp e confronta la sua condizione di riduzione del virial globale con source/lmp/pair_deepmd.cpp, concentrandoti su vflag_global rispetto a vflag. Esegui l’input minimo di quarzo allegato con il modello convertito e confronta pair_style deepmd/kk con pair_style deepmd. Il lavoro è completato quando thermo Press, Pxx, Pyy e Pzz includono il virial non nullo e concordano con il virial per atomo e con i risultati non-Kokkos.

Scritto dal modello di indicizzazione a partire dal testo della issue.

Descrizione

bug
Bug summary

When using a converted DPA4 pt_expt model with LAMMPS, pair_style deepmd/kk produces correct per-atom virials but fails to populate the global virial used by LAMMPS thermo pressure. As a result, Press, Pxx, Pyy, and Pzz contain only the kinetic contribution; at zero velocity they are exactly zero.
The same structure and model work correctly with the non-Kokkos path, pair_style deepmd.
This is important for NPT simulations: the barostat receives an incorrect pressure signal, which can cause unphysical cell evolution.

DeePMD-kit Version

Source checkout at commit 14a71f13

Backend and its version

PyTorch 2.11.0+cu126 (CUDA 12.6)

How did you download the software?

Built from source

Input Files, Running Commands, Error Log, etc.

Environment

  • LAMMPS: patch_4Jul2026 (LAMMPS (4 Jul 2026))

  • GPU: NVIDIA A40

  • CUDA: 12.6

  • DeePMD-kit was built from source at commit 14a71f13.

  • The DPA4 model was converted with:

    dp convert-backend --atomic-virial DPA4-Pro-MPtrj.pt DPA4-Pro-converted.pt2

Minimal test

The same relaxed alpha-quartz SiO2 structure was evaluated with zero velocities and run 0.
Input:

read_data quartz_dpa_relaxed.lmp
mass 1 28.0855
mass 2 15.9994
pair_style deepmd/kk DPA4-Pro-converted.pt2
pair_coeff * * Si O
compute stress all centroid/stress/atom NULL virial
thermo_style custom step temp press pxx pyy pzz
run 0

Observed behavior

With pair_style deepmd/kk, thermo output is exactly zero at zero velocity:
Press = 0
Pxx = 0
Pyy = 0
Pzz = 0

However, compute centroid/stress/atom returns nonzero per-atom virials. Their sum agrees with an independent ASE stress calculation within approximately 0.1%.
For the same structure and converted model, replacing only:
pair_style deepmd/kk DPA4-Pro-converted.pt2
with:
pair_style deepmd DPA4-Pro-converted.pt2
produces nonzero thermo pressure/stress consistent with both ASE and the summed per-atom virial.
Therefore, the issue appears specific to the Kokkos path.

Steps to Reproduce
  1. Convert a DPA4-Pro-MPtrj checkpoint to pt_expt format with:
    dp convert-backend --atomic-virial DPA4-Pro-MPtrj.pt DPA4-Pro-converted.pt2
  2. Build LAMMPS with Kokkos/CUDA support against this DeePMD-kit checkout.
  3. Run the input below (relaxed alpha-quartz SiO2, 72 atoms) with
    pair_style deepmd/kk, using:
    lmp -k on g 1 -sf kk -pk kokkos newton on neigh half -in in.lammps
  4. Observe that thermo Press/Pxx/Pyy/Pzz are exactly zero, while
    compute centroid/stress/atom still gives correct nonzero per-atom
    virials (summed, they agree with an independent ASE calculation
    within ~0.1%).
  5. Repeat step 3 with pair_style deepmd (no /kk) instead, changing
    nothing else. Thermo pressure/stress becomes correct and nonzero.
Further Information, Files, and Links

Source-level observation:

  • source/lmp/pair_deepmd.cpp performs the explicit global-virial reduction under if (vflag).
  • source/lmp/pair_deepmd_kokkos.cpp performs the corresponding reduction under if (vflag_global).
    In the failing reproduction, vflag is nonzero (10 when the per-atom virial compute is requested), whereas vflag_global = 0. Therefore, the explicit Kokkos reduction is skipped. The per-atom virial buffer is nevertheless nonzero and agrees with the non-Kokkos result; the LAMMPS global virial[] / thermo pressure remains zero.
    I have attached a zip archive containing the minimal structure, the two LAMMPS input files, the two comparison logs, and a README. The converted model is not included because it is large; it can be regenerated from the DPA4-Pro-MPtrj checkpoint using the conversion command given above.
    The DEBUG_VFLAG lines in the attached logs were added locally for diagnosis and are not part of the upstream DeePMD-kit output.

deepmd_kk_virial_bug_report.zip

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