diff --git a/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap b/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap new file mode 100644 index 0000000000..d2f6c4fce4 --- /dev/null +++ b/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap @@ -0,0 +1,18 @@ +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay & +zbl ${zblcutinner} ${zblcutouter} & +mliap model mliappy Ta_Pytorch.pt & +descriptor ace coupling_coefficients.yace +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff * * mliap Ta + diff --git a/examples/mliap/ace/Ta_example/Ta_Pytorch.pt b/examples/mliap/ace/Ta_example/Ta_Pytorch.pt new file mode 100644 index 0000000000..79acf6e724 Binary files /dev/null and b/examples/mliap/ace/Ta_example/Ta_Pytorch.pt differ diff --git a/examples/mliap/ace/Ta_example/coupling_coefficients.yace b/examples/mliap/ace/Ta_example/coupling_coefficients.yace new file mode 100644 index 0000000000..a1310efd6d --- /dev/null +++ b/examples/mliap/ace/Ta_example/coupling_coefficients.yace @@ -0,0 +1,41 @@ +elements: [Ta] +E0: [0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 12, lmax: 2, nradbasemax: 12, radbasename: ChebExpCos, radparameters: [3.059235105], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 3.059235105, rcut: 4.604694451, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.01, inner_cutoff_type: distance} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.08944271588708351, -0.0447213584132956, -0.0447213584132956, 0.014907121600868895, 0.02981424320173779, 0.014907121600868895, -0.0447213584132956, -0.0447213584132956, 0.02981424320173779, 0.05962848640347558, 0.02981424320173779, -0.0447213584132956, -0.0447213584132956, 0.014907121600868895, 0.02981424320173779, 0.014907121600868895, -0.0447213584132956, -0.0447213584132956, 0.08944271588708351]} diff --git a/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A b/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A new file mode 100644 index 0000000000..1f70422745 --- /dev/null +++ b/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A @@ -0,0 +1,53 @@ +# Demonstrate MLIAP/PyTorch interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +include Ta06A.ace.pytorch.mliap + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + diff --git a/examples/mliap/ace/Ta_example/in.numdiff b/examples/mliap/ace/Ta_example/in.numdiff new file mode 100644 index 0000000000..05c47d8547 --- /dev/null +++ b/examples/mliap/ace/Ta_example/in.numdiff @@ -0,0 +1,72 @@ +# Demonstrate MLIAP/PyTorch interface to linear SNAP potential + +# Initialize simulation + +# Initialize simulation +variable nthermo index 10 # thermo output interval +variable ndump index 10 # dump output interval +variable fdelta index 1.0e-4 # displacement size +variable vdelta index 1.0e-6 # strain size for numdiff/virial +variable bdelta index 1.0e-8 # strain size for numdiff Born matrix +variable temp index 10.0 # temperature +variable nugget equal 1.0e-6 # regularization for relerr + +variable nsteps index 100 +units metal +atom_modify map yes + +variable nrep equal 1 +variable a equal 3.316 + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +include Ta06A.ace.pytorch.mliap + +# Set up NVE run + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + + +fix numforce all numdiff ${nthermo} ${fdelta} +variable ferrx atom f_numforce[1]-fx +variable ferry atom f_numforce[2]-fy +variable ferrz atom f_numforce[3]-fz +variable ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2 +compute faverrsq all reduce ave v_ferrsq +variable fsq atom fx^2+fy^2+fz^2 +compute favsq all reduce ave v_fsq +variable frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget})) +dump errors all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz + +thermo_style custom step temp v_frelerr + +run ${nsteps} + + diff --git a/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump b/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump new file mode 100644 index 0000000000..b097c187da --- /dev/null +++ b/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump @@ -0,0 +1,234 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +108 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 1.6073999999999998e+01 +0.0000000000000000e+00 1.6073999999999998e+01 +0.0000000000000000e+00 1.6073999999999998e+01 +ITEM: ATOMS v_ferrx v_ferry v_ferrz +-1.70003e-16 -1.70003e-16 4.44072e-12 +6.93889e-17 -1.5786e-16 4.44074e-12 +0 -1.85615e-16 4.44071e-12 +0 0 4.44075e-12 +-1.9082e-16 -4.33681e-19 4.44073e-12 +2.80158e-16 0 4.44072e-12 +-1.5786e-16 6.93889e-17 4.44073e-12 +4.98733e-17 5.0307e-17 4.44075e-12 +0 1.05384e-16 4.44072e-12 +0 -1.9082e-16 4.44073e-12 +-1.39212e-16 -1.39645e-16 4.44072e-12 +2.43295e-16 -1.62197e-16 4.4407e-12 +-1.85615e-16 0 4.44071e-12 +1.04951e-16 0 4.44072e-12 +0 0 4.44069e-12 +0 2.7929e-16 4.44072e-12 +-1.6263e-16 2.43295e-16 -1.89085e-16 +2.60209e-16 2.59341e-16 -2.01228e-16 +0 -4.44103e-12 -4.44089e-12 +-1.9082e-16 -4.44105e-12 -4.44089e-12 +2.80158e-16 -4.44106e-12 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2.62811e-16 8.54351e-17 +-1.39212e-16 2.28116e-16 8.84709e-17 +2.43729e-16 2.43295e-16 1.0842e-16 +0 4.44073e-12 -1.91253e-16 +-1.39212e-16 4.44072e-12 -1.40079e-16 +2.43295e-16 4.4407e-12 -1.6263e-16 +-1.5786e-16 4.33681e-19 -1.90386e-16 +6.59195e-17 0 -1.68268e-16 +0 -4.33681e-19 -1.72605e-16 +4.33681e-19 6.63532e-17 -1.68268e-16 +-1.15359e-16 6.93889e-17 -1.16226e-16 +2.27249e-16 8.89046e-17 -1.4138e-16 +-1.76942e-16 -1.39212e-16 -1.38344e-16 +6.93889e-17 -1.15359e-16 -1.16226e-16 +0 -1.19696e-16 -1.18829e-16 +-4.33681e-19 0 -1.72605e-16 +-1.19696e-16 -8.88178e-12 -4.44101e-12 +2.02963e-16 -8.88178e-12 -4.44104e-12 +-1.89085e-16 -4.44065e-12 -4.44106e-12 +8.89046e-17 -4.44067e-12 -8.88193e-12 +-4.44089e-12 -4.44069e-12 -4.44104e-12 +-1.85615e-16 4.44071e-12 -8.88178e-12 +1.04951e-16 4.44072e-12 -8.88178e-12 +0 4.44069e-12 -8.88178e-12 +0 0 -8.88179e-12 +-1.7087e-16 -4.33681e-19 -8.88178e-12 +2.38524e-16 0 -8.88179e-12 +-1.73472e-16 1.04951e-16 -8.88178e-12 +8.54351e-17 8.54351e-17 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+0.0000000000000000e+00 1.6073999999999998e+01 +0.0000000000000000e+00 1.6073999999999998e+01 +0.0000000000000000e+00 1.6073999999999998e+01 +ITEM: ATOMS v_ferrx v_ferry v_ferrz +-1.3776e-10 2.47272e-10 -3.28864e-10 +-2.41697e-10 1.01804e-10 5.23161e-11 +1.05049e-10 -2.15415e-10 -8.92249e-11 +-5.67845e-11 -1.42956e-10 2.87984e-10 +-1.89563e-10 2.33915e-11 1.77797e-10 +5.64386e-12 -1.40725e-10 2.11666e-10 +1.79474e-10 5.26194e-11 7.01598e-11 +-1.26354e-10 1.60715e-11 -1.16155e-10 +1.88433e-10 7.20246e-11 6.80476e-11 +9.5471e-11 -2.07041e-10 5.19479e-11 +2.38244e-11 1.825e-10 -2.83878e-10 +-1.5185e-10 1.84394e-10 -7.86389e-11 +-8.81272e-11 1.62343e-11 9.85176e-11 +8.94604e-11 -1.65739e-12 1.28668e-10 +1.54379e-10 -1.79534e-10 2.66559e-10 +9.45847e-11 -5.87442e-11 1.55227e-10 +1.15658e-10 -1.60218e-10 1.21751e-11 +-2.80168e-10 9.90372e-11 -1.27114e-10 +1.11145e-10 5.18136e-11 -3.0418e-11 +-9.83397e-11 1.73196e-10 1.15687e-10 +-5.74285e-11 2.51531e-11 9.7697e-12 +1.42362e-10 -9.5646e-11 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-8.00231e-11 1.11889e-12 +1.96812e-10 1.92032e-10 1.05057e-10 +-1.12763e-10 3.7697e-10 -3.3687e-11 +1.98275e-10 3.73163e-10 3.62537e-11 +-5.24916e-11 -1.05259e-10 -2.60468e-10 +1.17582e-11 3.79021e-11 -1.22134e-10 +-1.22277e-11 1.49988e-10 8.18378e-11 +1.09992e-10 -2.9566e-10 -1.14248e-10 +-1.50336e-10 -9.98117e-11 -5.42109e-10 +-2.48108e-10 3.93239e-11 -2.61267e-10 +-1.91012e-10 -3.2863e-11 -2.8852e-10 +-1.54055e-10 -9.63702e-12 1.39615e-10 +8.58463e-11 1.00663e-10 1.28437e-10 +9.69413e-11 -4.0911e-11 1.61141e-10 +2.3482e-10 -7.52639e-11 -3.10965e-11 +6.72632e-11 3.32637e-11 1.44226e-10 +2.09652e-10 -9.75756e-12 4.6282e-11 +-2.18177e-10 -4.11436e-11 3.03962e-10 +8.21879e-12 -7.75314e-11 4.52972e-11 +1.85027e-11 -1.42285e-10 8.0357e-11 +1.8043e-10 -3.69802e-10 -1.85688e-10 +1.51044e-10 1.85886e-10 -1.21116e-10 +-3.83219e-11 -6.44858e-11 -2.28935e-10 +2.43517e-10 -8.0455e-11 -1.83719e-11 +-2.93897e-10 -9.12731e-11 -1.7552e-10 +-1.85963e-10 2.3358e-10 -1.2909e-10 +3.62023e-11 9.03903e-11 5.6199e-11 +3.06953e-10 -2.85687e-10 2.32101e-10 +3.24893e-10 3.94381e-11 1.91749e-10 +-4.38448e-11 1.8545e-10 -2.72547e-11 +-1.38376e-10 6.95532e-11 1.42392e-10 +7.23818e-11 1.65909e-12 -3.54841e-11 +-1.47706e-10 -6.05487e-11 8.23716e-11 +8.60403e-11 -1.08309e-10 -1.21542e-10 +2.60305e-11 6.84718e-11 -2.40918e-11 diff --git a/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff b/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff new file mode 100644 index 0000000000..05c47d8547 --- /dev/null +++ b/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff @@ -0,0 +1,72 @@ +# Demonstrate MLIAP/PyTorch interface to linear SNAP potential + +# Initialize simulation + +# Initialize simulation +variable nthermo index 10 # thermo output interval +variable ndump index 10 # dump output interval +variable fdelta index 1.0e-4 # displacement size +variable vdelta index 1.0e-6 # strain size for numdiff/virial +variable bdelta index 1.0e-8 # strain size for numdiff Born matrix +variable temp index 10.0 # temperature +variable nugget equal 1.0e-6 # regularization for relerr + +variable nsteps index 100 +units metal +atom_modify map yes + +variable nrep equal 1 +variable a equal 3.316 + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +include Ta06A.ace.pytorch.mliap + +# Set up NVE run + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + + +fix numforce all numdiff ${nthermo} ${fdelta} +variable ferrx atom f_numforce[1]-fx +variable ferry atom f_numforce[2]-fy +variable ferrz atom f_numforce[3]-fz +variable ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2 +compute faverrsq all reduce ave v_ferrsq +variable fsq atom fx^2+fy^2+fz^2 +compute favsq all reduce ave v_fsq +variable frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget})) +dump errors all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz + +thermo_style custom step temp v_frelerr + +run ${nsteps} + + diff --git a/examples/mliap/ace/multielement_compute/coupling_coefficients.yace b/examples/mliap/ace/multielement_compute/coupling_coefficients.yace new file mode 100644 index 0000000000..2953222216 --- /dev/null +++ b/examples/mliap/ace/multielement_compute/coupling_coefficients.yace @@ -0,0 +1,294 @@ +elements: [H, N, O] +E0: [0.000000, 0.000000, 0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, 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1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 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0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], 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0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 1, 1], 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-0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: 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1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 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0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} diff --git a/examples/mliap/ace/multielement_compute/in.mliap.ace.compute b/examples/mliap/ace/multielement_compute/in.mliap.ace.compute new file mode 100644 index 0000000000..40000b5493 --- /dev/null +++ b/examples/mliap/ace/multielement_compute/in.mliap.ace.compute @@ -0,0 +1,25 @@ +#info all out log +units metal +atom_style atomic +boundary p p p +atom_modify map hash +read_data latte_cell_0.data +mass 1 1.00 +mass 2 14.00 +mass 3 15.999 + +pair_style zero 5.7 +pair_coeff * * + + +compute ace all mliap descriptor ace coupling_coefficients.yace model linear gradgradflag 1 + +thermo 1 +thermo_style custom step c_ace[1][1] +thermo_modify norm no + +fix pc all ave/time 1 1 1 c_ace[*] file desc_out.dat mode vector + + +run 0 + diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp index 4fa88abad1..1f858b608b 100644 --- a/src/ML-IAP/compute_mliap.cpp +++ b/src/ML-IAP/compute_mliap.cpp @@ -23,6 +23,7 @@ #include "mliap_model_quadratic.h" #include "mliap_descriptor_snap.h" #include "mliap_descriptor_so3.h" +#include "mliap_descriptor_ace.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" #endif @@ -94,6 +95,10 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]); iarg += 3; + } else if (strcmp(arg[iarg+1],"ace") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]); + iarg += 3; } else error->all(FLERR,"Illegal compute mliap command"); descriptorflag = 1; } else if (strcmp(arg[iarg],"gradgradflag") == 0) { diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp index b40fefd3ba..bc29ad9004 100644 --- a/src/ML-IAP/mliap_data.cpp +++ b/src/ML-IAP/mliap_data.cpp @@ -33,7 +33,7 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, class MLIAPM gamma(nullptr), gamma_row_index(nullptr), gamma_col_index(nullptr), egradient(nullptr), numneighs(nullptr), iatoms(nullptr), ielems(nullptr), pair_i(nullptr), jatoms(nullptr), jelems(nullptr), elems(nullptr), rij(nullptr), graddesc(nullptr), model(nullptr), - descriptor(nullptr), list(nullptr) + descriptor(nullptr), list(nullptr), itypes(nullptr), ix(nullptr), cpy_frstngh(nullptr) { gradgradflag = gradgradflag_in; map = map_in; @@ -84,8 +84,11 @@ MLIAPData::~MLIAPData() memory->destroy(iatoms); memory->destroy(pair_i); memory->destroy(ielems); + memory->destroy(itypes); + memory->destroy(ix); memory->destroy(numneighs); memory->destroy(jatoms); + memory->destroy(cpy_frstngh); memory->destroy(jelems); memory->destroy(elems); memory->destroy(rij); @@ -183,6 +186,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i int jtype = type[j]; const int jelem = map[jtype]; + cpy_frstngh[ii][jj] = firstneigh[i][jj]; if (rsq < descriptor->cutsq[ielem][jelem]) { pair_i[ij] = i; jatoms[ij] = j; @@ -196,6 +200,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i } iatoms[ii] = i; ielems[ii] = ielem; + itypes[ii] = itype; numneighs[ii] = ninside; npairs += ninside; } @@ -222,6 +227,8 @@ void MLIAPData::grow_neigharrays() if (natomneigh_max < natomneigh) { memory->grow(iatoms, natomneigh, "MLIAPData:iatoms"); memory->grow(ielems, natomneigh, "MLIAPData:ielems"); + memory->grow(itypes, natomneigh, "MLIAPData:itypes"); + memory->grow(ix, natomneigh, 3, "MLIAPData:ix"); memory->grow(numneighs, natomneigh, "MLIAPData:numneighs"); natomneigh_max = natomneigh; } @@ -241,6 +248,9 @@ void MLIAPData::grow_neigharrays() const double xtmp = x[i][0]; const double ytmp = x[i][1]; const double ztmp = x[i][2]; + ix[i][0] = x[i][0]; + ix[i][1] = x[i][1]; + ix[i][2] = x[i][2]; const int itype = type[i]; const int ielem = map[itype]; @@ -265,6 +275,7 @@ void MLIAPData::grow_neigharrays() if (nneigh_max < nneigh) { memory->grow(pair_i, nneigh, "MLIAPData:pair_i"); memory->grow(jatoms, nneigh, "MLIAPData:jatoms"); + memory->grow(cpy_frstngh, natomneigh, nneigh, "MLIAPData:cpy_frstngh"); memory->grow(jelems, nneigh, "MLIAPData:jelems"); memory->grow(rij, nneigh, 3, "MLIAPData:rij"); if (gradgradflag == 0) memory->grow(graddesc, nneigh, ndescriptors, 3, "MLIAPData:graddesc"); @@ -292,12 +303,15 @@ double MLIAPData::memory_usage() bytes += (double) natomneigh_max * sizeof(int); // iatoms bytes += (double) natomneigh_max * sizeof(int); // ielems + bytes += (double) natomneigh_max * sizeof(int); // itypes + bytes += (double) natomneigh_max * 3 * sizeof(int);// ix bytes += (double) natomneigh_max * sizeof(int); // numneighs - bytes += (double) nneigh_max * sizeof(int); // pair_i - bytes += (double) nneigh_max * sizeof(int); // jatoms - bytes += (double) nneigh_max * sizeof(int); // jelems - bytes += (double) nneigh_max * 3 * sizeof(double); // rij" + bytes += (double) nneigh_max * sizeof(int); // pair_i + bytes += (double) nneigh_max * sizeof(int); // jatoms + bytes += (double) nneigh_max * sizeof(int); // jelems + bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// cpy_frstngh + bytes += (double) nneigh_max * 3 * sizeof(double); // rij" if (gradgradflag == 0) bytes += (double) nneigh_max * ndescriptors * 3 * sizeof(double); // graddesc diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h index 9746b4da5e..6dfc0ec9b6 100644 --- a/src/ML-IAP/mliap_data.h +++ b/src/ML-IAP/mliap_data.h @@ -67,12 +67,15 @@ class MLIAPData : protected Pointers { int *numneighs; // neighbors count for each atom int *iatoms; // index of each atom int *ielems; // element of each atom + int *itypes; // LAMMPS type of each atom for external evaluators int nneigh_max; // number of ij neighbors allocated int npairs; // number of ij neighbor pairs int *pair_i; // index of each i atom for each ij pair int *jatoms; // index of each neighbor int *jelems; // element of each neighbor int *elems; // element of each atom in or not in the neighborlist + int **cpy_frstngh; // index of each neighbor for external evaluators + double **ix; // neighbor positions for external evaluators double **rij; // distance vector of each neighbor double ***graddesc; // descriptor gradient w.r.t. each neighbor int eflag; // indicates if energy is needed diff --git a/src/ML-IAP/mliap_descriptor.h b/src/ML-IAP/mliap_descriptor.h index 7f05c6804a..6d66356960 100644 --- a/src/ML-IAP/mliap_descriptor.h +++ b/src/ML-IAP/mliap_descriptor.h @@ -31,6 +31,7 @@ class MLIAPDescriptor : virtual protected Pointers { int ndescriptors; // number of descriptors int nelements; // # of unique elements + int allocated_elements; // is the element array allocated char **elements; // names of unique elements double **cutsq; // nelem x nelem rcutsq values double **cutghost; // cutoff for each ghost pair diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp new file mode 100644 index 0000000000..f89b5c2fd6 --- /dev/null +++ b/src/ML-IAP/mliap_descriptor_ace.cpp @@ -0,0 +1,447 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: James Goff (SNL) +------------------------------------------------------------------------- */ + +#include "mliap_descriptor_ace.h" + +#include "ace-evaluator/ace_evaluator.h" +#include "ace-evaluator/ace_c_basis.h" +#include "ace-evaluator/ace_abstract_basis.h" +#include "ace-evaluator/ace_types.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "memory.h" +#include "mliap_data.h" +#include "neigh_list.h" +#include "pair_mliap.h" +#include "tokenizer.h" + +#include +#include +#include +//#include + +namespace LAMMPS_NS { +struct ACE_ML_impl { + ACE_ML_impl() : basis_set(nullptr), ace(nullptr) {} + ~ACE_ML_impl() + { + delete basis_set; + delete ace; + } + ACECTildeBasisSet *basis_set; + ACECTildeEvaluator *ace; +}; +} + + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 +#define MAXWORD 3 + +/* ---------------------------------------------------------------------- */ + +MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Pointers(_lmp), MLIAPDescriptor(_lmp) +{ + + acemlimpl = new ACE_ML_impl; + int ntypes = atom->ntypes; + allocated_elements = 0; + //read in file with CG coefficients or c_tilde coefficients + //auto coeff_file_name = utils::get_potential_file_path(yacefilename); + //char* ctilde_file_name = yacefilename; + //ctilde_file = *ctilde_file_name + delete acemlimpl -> basis_set; + //acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file); + //acemlimpl -> basis_set = new ACECTildeBasisSet(&ctilde_file_name); + acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace"); + //ntypes = acemlimpl -> basis_set->nelements; + int tot_num = 0; + for (int mu = 0; mu < ntypes; mu++) { + if ( max_num < acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]) { + max_num = acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]; + } + tot_num += acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]; + } + + ndescriptors = max_num; //n_r1 + n_rp; + nelements = acemlimpl -> basis_set ->nelements; + + memory->destroy(cutsq); + + if (allocated_elements) { + for (int iielem = 0; iielem < nelements; iielem++) delete[] elements[iielem]; + delete[] elements; + allocated_elements = 0; + } else if (not allocated_elements) { + elements = new char * [nelements]; + for (int iielem = 0; iielem < nelements; iielem ++){ + elements[iielem] = utils::strdup(acemlimpl->basis_set->elements_name[iielem]); + } + allocated_elements = 1; + } + + memory->create(cutsq,ntypes+1,ntypes+1,"mliap/descriptor/ace:cutsq"); + float icmax = 0.0; + float icuti, icutj; + for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) { + icuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui); + if (icuti > icmax) icmax = icuti; + for (int muj = mui+1; muj < acemlimpl -> basis_set ->nelements; muj++) { + icutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj); + if (icutj > icmax) icmax = icutj; + } + } + float cutmax = 0.0; + float cuti,cutj; + float cutfac = 1.0; + for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) { + cuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui); + if (cuti > cutmax) cutmax = cuti; + + cutsq[mui][mui] = ((2*cuti*cutfac)*(2*cuti*cutfac)); + for (int muj = mui + 1; muj < ntypes; muj++) { + cutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj); + cutsq[mui][muj] = cutsq[muj][mui] = ((2*cuti *cutfac)*(2*cutj*cutfac)); + } + } + +} + + +void MLIAPDescriptorACE::allocate() +{ +} + +/* ---------------------------------------------------------------------- */ + +MLIAPDescriptorACE::~MLIAPDescriptorACE() +{ + delete acemlimpl; + if (allocated) { + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- + compute descriptors for each atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) +{ + int max_jnum = -1; + int nei = 0; + int jtmp =0; + int ntypes = atom->ntypes; + for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { + int itmp = data->iatoms[iitmp]; + jtmp = data->numneighs[iitmp]; + nei = nei + jtmp; + if (jtmp > max_jnum){ + max_jnum = jtmp; + } + } + delete acemlimpl -> basis_set; + acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace"); + + + for (int ii = 0; ii < data->nlistatoms; ii++) { + const int i = data->iatoms[ii]; + const int ielemx = data->ielems[ii]; + const int jnum = data->numneighs[ii]; + int elem_offset = ndescriptors * ielemx; //data->ielems[ii]; + + delete acemlimpl -> ace; + acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); + acemlimpl -> ace->compute_projections = 1; + acemlimpl -> ace->compute_b_grad = 1; + + acemlimpl -> ace->element_type_mapping.init(ntypes+1); + for (int ik = 1; ik <= ntypes; ik++) { + for(int mu = 0; mu < ntypes; mu++){ + if (mu != -1) { + if (mu == ik - 1) { + acemlimpl -> ace->element_type_mapping(ik) = mu; + } + } + } + } + + + acemlimpl -> ace->resize_neighbours_cache(jnum); + acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++){ + data->descriptors[ii][icoeff] = acemlimpl -> ace -> projections(icoeff); + } + + } +} + +/* ---------------------------------------------------------------------- + compute forces for each atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) +{ + double fij[3]; + double **f = atom->f; + int ij = 0; + + int max_jnum = -1; + int nei = 0; + int jtmp =0; + int ntypes = atom->ntypes; + for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { + //int itmp = ilist[iitmp]; + int itmp = data->iatoms[iitmp]; + jtmp = data->numneighs[iitmp]; + nei = nei + jtmp; + if (jtmp > max_jnum){ + max_jnum = jtmp; + } + } + + // BEGIN force loop + for (int ii = 0; ii < data->nlistatoms; ii++) { + const int i = data->iatoms[ii]; + const int ielem = data->ielems[ii]; + int elem_offset = max_num * ielem; + delete acemlimpl -> ace; + acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); + acemlimpl -> ace->compute_projections = 1; + acemlimpl -> ace->compute_b_grad = 1; + acemlimpl -> ace->element_type_mapping.init(ntypes+1); + for (int ik = 1; ik <= ntypes; ik++) { + for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){ + if (mu != -1) { + if (mu == ik - 1) { + acemlimpl -> ace->element_type_mapping(ik) = mu; + } + } + } + } + + + const int jnum = data->numneighs[ii]; + acemlimpl -> ace->resize_neighbours_cache(jnum); + acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + int ij0 = ij; + int ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + ninside++; + ij++; + } + + ij = ij0; + const int* const jlist = data->cpy_frstngh[ii]; + double **x = atom->x; + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + + for (int jj = 0; jj < jnum; jj++) { + const int j = jlist[jj]; + for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { + DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0)*data->betas[ii][iicoeff]; + DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1)*data->betas[ii][iicoeff]; + DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2)*data->betas[ii][iicoeff]; + // add force contribution from each descriptor + f[i][0] += fx_dB; + f[i][1] += fy_dB; + f[i][2] += fz_dB; + f[j][0] -= fx_dB; + f[j][1] -= fy_dB; + f[j][2] -= fz_dB; + } + //xi = atom- + const double delx = x[j][0] - xtmp; + const double dely = x[j][1] - ytmp; + const double delz = x[j][2] - ztmp; + double rij_tmp[3] = {delx,dely,delz}; + if (data->vflag) data->pairmliap->v_tally(i, j, fij, rij_tmp); + ij++; + } + } +} + +/* ---------------------------------------------------------------------- + calculate gradients of forces w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) +{ + int ij = 0; + int ntypes = atom->ntypes; + + int max_jnum = -1; + int nei = 0; + int jtmp =0; + for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { + int itmp = data->iatoms[iitmp]; + jtmp = data->numneighs[iitmp]; + nei = nei + jtmp; + if (jtmp > max_jnum){ + max_jnum = jtmp; + } + } + + for (int ii = 0; ii < data->nlistatoms; ii++) { + const int i = data->iatoms[ii]; + const int ielem = data->ielems[ii]; + delete acemlimpl -> ace; + acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); + acemlimpl -> ace->compute_projections = 1; + acemlimpl -> ace->compute_b_grad = 1; + int n_r1, n_rp = 0; + n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0]; + n_rp = acemlimpl -> basis_set->total_basis_size[0]; + + acemlimpl -> ace->element_type_mapping.init(ntypes+1); + for (int ik = 1; ik <= ntypes; ik++) { + for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){ + if (mu != -1) { + if (mu == ik - 1) { + acemlimpl -> ace->element_type_mapping(ik) = mu; + } + } + } + } + + + + const int jnum = data->numneighs[ii]; + const int* const jlist = data->cpy_frstngh[ii]; + acemlimpl -> ace->resize_neighbours_cache(jnum); + acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + for (int jj = 0; jj < jnum; jj++) { + const int jt = data->jatoms[ij]; + const int jtt = data->jatoms[jj]; + const int j = jlist[jj]; + for (int inz = 0; inz < data->gamma_nnz; inz++) { + const int l = data->gamma_row_index[ii][inz]; + const int k = data->gamma_col_index[ii][inz]; + DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(k,jj,0); + DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(k,jj,1); + DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(k,jj,2); + data->gradforce[i][l] += data->gamma[ii][inz] * fx_dB; + data->gradforce[i][l + data->yoffset] += data->gamma[ii][inz] * fy_dB; + data->gradforce[i][l + data->zoffset] += data->gamma[ii][inz] * fz_dB; + data->gradforce[j][l] -= data->gamma[ii][inz] * fx_dB; + data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] * fy_dB; + data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] * fz_dB; + + } + ij ++; + } + } +} + +/* ---------------------------------------------------------------------- + compute descriptor gradients for each neighbor atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) +{ + int ij = 0; + int max_jnum = -1; + int nei = 0; + int jtmp =0; + int ntypes = atom->ntypes; + for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { + int itmp = data->iatoms[iitmp]; + jtmp = data->numneighs[iitmp]; + nei = nei + jtmp; + if (jtmp > max_jnum){ + max_jnum = jtmp; + } + } + for (int ii = 0; ii < data->nlistatoms; ii++) { + const int i = data->iatoms[ii]; + const int ielem = data->ielems[ii]; + int elem_offset = max_num * ielem; + // ensure rij, inside, wj, and rcutij are of size jnum + delete acemlimpl -> ace; + acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); + acemlimpl -> ace->compute_projections = 1; + acemlimpl -> ace->compute_b_grad = 1; + int n_r1, n_rp = 0; + n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0]; + n_rp = acemlimpl -> basis_set->total_basis_size[0]; + + acemlimpl -> ace->element_type_mapping.init(ntypes+1); + for (int ik = 1; ik <= ntypes; ik++) { + for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){ + if (mu != -1) { + if (mu == ik - 1) { + acemlimpl -> ace->element_type_mapping(ik) = mu; + } + } + } + } + + const int* const jlist = data->cpy_frstngh[ii]; + const int jnum = data->numneighs[ii]; + acemlimpl -> ace->resize_neighbours_cache(jnum); + acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + int ij0 = ij; + int ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + ninside++; + ij++; + } + + ij = ij0; + for (int jj = 0; jj < data->numneighs[ii]; jj++) { + const int jt = data->jatoms[ij]; + + const int j = jlist[jj]; + int yoffset = ndescriptors; + int zoffset = ndescriptors*2; + for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { + DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0); + DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1); + DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2); + // Accumulate dB_k^i/dRi, dB_k^i/dRj + data->graddesc[ij][iicoeff][0] = fx_dB; + data->graddesc[ij][iicoeff][1] = fy_dB; + data->graddesc[ij][iicoeff][2] = fz_dB; + + } + ij++; + } + } +} + +void MLIAPDescriptorACE::init() +{ +} + +/* ---------------------------------------------------------------------- */ + + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double MLIAPDescriptorACE::memory_usage() +{ + double bytes = MLIAPDescriptor::memory_usage(); + + return bytes; +} diff --git a/src/ML-IAP/mliap_descriptor_ace.h b/src/ML-IAP/mliap_descriptor_ace.h new file mode 100644 index 0000000000..435746becf --- /dev/null +++ b/src/ML-IAP/mliap_descriptor_ace.h @@ -0,0 +1,53 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_DESCRIPTOR_ACE_H +#define LMP_MLIAP_DESCRIPTOR_ACE_H + +#include "mliap_descriptor.h" + +namespace LAMMPS_NS { + +class MLIAPDescriptorACE : public MLIAPDescriptor { + public: + MLIAPDescriptorACE(LAMMPS *, char *); + ~MLIAPDescriptorACE() override; + void compute_descriptors(class MLIAPData *) override; + void compute_forces(class MLIAPData *) override; + void compute_force_gradients(class MLIAPData *) override; + void compute_descriptor_gradients(class MLIAPData *) override; + void init() override; + double memory_usage() override; + + double rcutfac; + int allocated=0; + int max_num=0; + //char* ctilde_file_name = nullptr; + //char* ctilde_file ="coupling_coefficients.yace"; + //char *const ctilde_file = nullptr; + + protected: + virtual void allocate(); + int natoms, nmax, size_peratom, lastcol; + int ncoeff, nvalues, nperdim, yoffset, zoffset; + int ndims_peratom, ndims_force, ndims_virial; + int n_r1, n_rp; + int chemflag; + int bikflag, bik_rows, dgradflag, dgrad_rows; + double cutmax; + struct ACE_ML_impl *acemlimpl; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp index 66e8b848cd..f68e9c0b56 100644 --- a/src/ML-IAP/pair_mliap.cpp +++ b/src/ML-IAP/pair_mliap.cpp @@ -21,6 +21,7 @@ #include "mliap_data.h" #include "mliap_descriptor_snap.h" #include "mliap_descriptor_so3.h" +#include "mliap_descriptor_ace.h" #include "mliap_model_linear.h" #include "mliap_model_nn.h" #include "mliap_model_quadratic.h" @@ -181,7 +182,9 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor so3", error); descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]); iarg += 3; - + } else if (strcmp(arg[iarg+1],"ace") == 0) { + descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]); + iarg += 3; } else error->all(FLERR,"Illegal pair_style mliap command"); } else if (strcmp(arg[iarg], "unified") == 0) { #ifdef MLIAP_PYTHON