fix tf model for virial and update UT results.

Author: OutisLi

doc/model/train-energy-spin.md

@@ -88,10 +88,6 @@ $$L = p_e L_e + p_{fr} L_{fr} + p_{fm} L_{fm} + p_v L_v$$
 
 where $L_e$, $L_{fr}$, $L_{fm}$ and $L_v$ denote the loss in energy, atomic force, magnatic force and virial, respectively. $p_e$, $p_{fr}$, $p_{fm}$ and $p_v$ give the prefactors of the energy, atomic force, magnatic force and virial losses.
 
-:::{note}
-Please note that the virial and atomic virial are not currently supported in spin models.
-:::
-
 The prefectors may not be a constant, rather it changes linearly with the learning rate. Taking the atomic force prefactor for example, at training step $t$, it is given by
 
 $$p_{fr}(t) = p_{fr}^0 \frac{ \alpha(t) }{ \alpha(0) } + p_{fr}^\infty ( 1 - \frac{ \alpha(t) }{ \alpha(0) })$$
@@ -138,6 +134,7 @@ set.*/box.npy
 set.*/coord.npy
 set.*/energy.npy
 set.*/force.npy
+set.*/virial.npy
 ```
 
 This system contains `Nframes` frames with the same atom number `Natoms` and magnetic atom number `Nspins`, the total number of element and virtual types contained in all frames is `Ntypes`. The `box` and `energy` files are the same as those in [standard formats](../data/system.md). The `type` file contains the types of both real atoms and virtual atoms. In `coord` and `force` files, virtual atomic coordinates are integrated with real atomic coordinates, and magnetic forces are combined with atomic forces. Specifically, magnetic forces are obtained from [DeltaSpin](https://github.com/caizefeng/DeltaSpin) and virtual atomic coordinates are given by:
@@ -148,13 +145,14 @@ where $\bm{R}_{i^p}$, $\bm{R}_i$, and $\bm{S}_i$ denote the virtual atomic coord
 
 We list the details about spin system data format in TensorFlow backend:
 
-| ID     | Property                   | Raw file   | Unit | Shape                           | Description                                                                                                                                               |
-| ------ | -------------------------- | ---------- | ---- | ------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------- |
-| type   | Atom type indexes          | type.raw   | \\   | Natoms + Nspins                 | Integers that start with 0. The first `Natoms` entries represent real atom types, followed by `Nspins` entries representing virtual atom types.           |
-| coord  | Coordinates                | coord.raw  | Å    | Nframes * (Natoms + Nspins) * 3 | The first `3 \* Natoms` columns represent the coordinates of real atoms, followed by `3 \* Nspins` columns representing the coordinates of virtual atoms. |
-| box    | Boxes                      | box.raw    | Å    | Nframes * 3 * 3                 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ`                                                                                                                 |
-| energy | Frame energies             | energy.raw | eV   | Nframes                         |                                                                                                                                                           |
-| force  | Atomic and magnetic forces | force.raw  | eV/Å | Nframes * (Natoms + Nspins) * 3 | The first `3 \* Natoms` columns represent atomic forces, followed by `3 \* Nspins` columns representing magnetic forces.                                  |
+| ID     | Property                   | Raw file   | Unit | Shape                             | Description                                                                                                                                               |
+| ------ | -------------------------- | ---------- | ---- | --------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------- |
+| type   | Atom type indexes          | type.raw   | \    | Natoms + Nspins                   | Integers that start with 0. The first `Natoms` entries represent real atom types, followed by `Nspins` entries representing virtual atom types.           |
+| coord  | Coordinates                | coord.raw  | Å    | Nframes \* (Natoms + Nspins) \* 3 | The first `3 \* Natoms` columns represent the coordinates of real atoms, followed by `3 \* Nspins` columns representing the coordinates of virtual atoms. |
+| box    | Boxes                      | box.raw    | Å    | Nframes \* 3 \* 3                 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ`                                                                                                                 |
+| energy | Frame energies             | energy.raw | eV   | Nframes                           |
+| force  | Atomic and magnetic forces | force.raw  | eV/Å | Nframes \* (Natoms + Nspins) \* 3 | The first `3 \* Natoms` columns represent atomic forces, followed by `3 \* Nspins` columns representing magnetic forces.                                  |
+| virial | Frame virial               | virial.raw | eV   | Nframes \* 9                      | in the order `XX XY XZ YX YY YZ ZX ZY ZZ`                                                                                                                 |
 
 ### Spin data format in PyTorch/DP
 
@@ -168,6 +166,7 @@ set.*/spin.npy
 set.*/energy.npy
 set.*/force.npy
 set.*/force_mag.npy
+set.*/virial.npy
 ```
 
 This system contains `Nframes` frames with the same atom number `Natoms`, the total number of element contained in all frames is `Ntypes`. Most files are the same as those in [standard formats](../data/system.md), here we only list the distinct ones:

log.lammps

@@ -0,0 +1,23 @@
+LAMMPS (22 Jul 2025 - Update 2)
+  using 1 OpenMP thread(s) per MPI task
+Loaded 0 plugins from
+units metal
+boundary p p p
+atom_style atomic
+neighbor 2.0 bin
+neigh_modify every 10 delay 0 check no
+read_data /home/outisli/Research/dpmd/source/lmp/tests/data.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (13 13 13) with tilt (0 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  read_data CPU = 0.000 seconds
+mass 1 16
+mass 2 2
+timestep 0.0005
+fix 1 all nve
+pair_style deepmd /home/outisli/Research/dpmd/source/tests/infer/deeppot_sea.pth
+ERROR: Unrecognized pair style 'deepmd' (src/src/force.cpp:275)
+Last input line: pair_style deepmd /home/outisli/Research/dpmd/source/tests/infer/deeppot_sea.pth
+Total wall time: 0:00:00