From ab31a532e245d2949b279d32ce882fd41c3aba27 Mon Sep 17 00:00:00 2001 From: Paul Lafourcade Date: Fri, 24 Nov 2023 19:09:30 +0100 Subject: [PATCH 01/11] Possibility to compute bispectrum on a fixed target number of neighbors using compute_sna_atom for crystal structure classification purpose. Add of a compute_slcsa_atom compute style that takes the newly computed bispectrum as an input and performs dimension reduction + logistic regression classification. Documentation has been modified/added and code cleaned. --- doc/src/Bibliography.rst | 3 + doc/src/compute_slcsa_atom.rst | 98 +++++ doc/src/compute_sna_atom.rst | 21 +- src/EXTRA-COMPUTE/compute_slcsa_atom.cpp | 407 +++++++++++++++++++++ src/EXTRA-COMPUTE/compute_slcsa_atom.h | 95 +++++ src/ML-SNAP/compute_sna_atom.cpp | 437 ++++++++++++++++++++--- src/ML-SNAP/compute_sna_atom.h | 19 + 7 files changed, 1023 insertions(+), 57 deletions(-) create mode 100644 doc/src/compute_slcsa_atom.rst create mode 100644 src/EXTRA-COMPUTE/compute_slcsa_atom.cpp create mode 100644 src/EXTRA-COMPUTE/compute_slcsa_atom.h diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index e9ea8b0925..523e5dd6ca 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -562,6 +562,9 @@ Bibliography **(Kumar)** Kumar and Skinner, J. Phys. Chem. B, 112, 8311 (2008) +**(Lafourcade et al, 2023)** + Lafourcade, P. and Maillet, J.-B. and Denoual, C. and Duval, E. and Allera, A. and Goryaeva, A. M. and Marinica, M.-C., `Comp. Mat. Science, 230, 112534 (2023) `_ + **(Lamoureux and Roux)** G.\ Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003) diff --git a/doc/src/compute_slcsa_atom.rst b/doc/src/compute_slcsa_atom.rst new file mode 100644 index 0000000000..d0410bf3a6 --- /dev/null +++ b/doc/src/compute_slcsa_atom.rst @@ -0,0 +1,98 @@ +.. index:: compute slcsa/atom + +compute slcsa/atom command +============================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID slcsa/atom twojmax nclasses db_mean_descriptor_file lda_file lr_decision_file lr_bias_file maha_file value + +* ID, group-ID are documented in :doc:`compute ` command +* slcsa/atom = style name of this compute command +* twojmax = band limit for bispectrum components (non-negative integer) +* nclasses = number of crystal structures used in the database for the classifier SL-CSA +* db_mean_descriptor_file = file name of file containing the database mean descriptor +* lda_file = file name of file containing the linear discriminant analysis matrix for dimension reduction +* lr_decision_file = file name of file containing the scalings matrix for logistic regression classification +* lr_bias_file = file name of file containing the bias vector for logistic regression classification +* maha_file = file name of file containing for each crystal structure: the Mahalanobis distance threshold for sanity check purposes, the average reduced descriptor and the inverse of the corresponding covariance matrix +* c_ID[*] = compute ID of previously required *compute sna/atom* command + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute b1 all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.3 + compute b2 all slcsa/atom 8 4 mean_descriptors.dat lda_scalings.dat lr_decision.dat lr_bias.dat maha_thresholds.dat c_b1[*] + +Description +""""""""""" + +Define a computation that performs the Supervised Learning Crystal Structure Analysis (SL-CSA) from :ref:`(Lafourcade) ` for each atom in the group. The SL-CSA tool takes as an input a per-atom descriptor (bispectrum) that is computed through the *compute sna/atom* command and then proceeds to a dimension reduction step followed by a logistic regression in order to assign a probable crystal structure to each atom in the group. The SL-CSA tool is pre-trained on a database containing :math:`C` distinct crystal structures from which a crystal structure classifier is derived and a tutorial to build such a tool is available at `SL-CSA `_. + +The first step of the SL-CSA tool consists in performing a dimension reduction of the per-atom descriptor :math:`\mathbf{B}^i \in \mathbb{R}^{D}` through the Linear Discriminant Analysis (LDA) method, leading to a new projected descriptor :math:`\mathbf{x}^i=\mathrm{P}_\mathrm{LDA}(\mathbf{B}^i):\mathbb{R}^D \rightarrow \mathbb{R}^{d=C-1}`: + +.. math:: + + \mathbf{x}^i = \mathbf{C}^T_\mathrm{LDA} \cdot (\mathbf{B}^i - \mu^\mathbf{B}_\mathrm{db}) + +where :math:`\mathbf{C}^T_\mathrm{LDA} \in \mathbb{R}^{D \times d}` is the reduction coefficients matrix of the LDA model read in file *lda_file*, :math:`\mathbf{B}^i \in \mathbb{R}^{D}` is the bispectrum of atom :math:`i` and :math:`\mu^\mathbf{B}_\mathrm{db} \in \mathbb{R}^{D}` is the average descriptor of the entire database. The latter is computed from the average descriptors of each crystal structure read from the file *mean_descriptors_file*. + +The new projected descriptor with dimension :math:`d=C-1` allows for a good separation of different crystal structures fingerprints in the latent space. + +Once the dimension reduction step is performed by means of LDA, the new descriptor :math:`\mathbf{x}^i \in \mathbb{R}^{d=C-1}` is taken as an input for performing a multinomial logistic regression (LR) which provides a score vector :math:`\mathbf{s}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d \rightarrow \mathbb{R}^C` defined as: + +.. math:: + + \mathbf{s}^i = \mathbf{b}_\mathrm{LR} + \mathbf{D}_\mathrm{LR} \cdot {\mathbf{x}^i}^T + +with :math:`\mathbf{b}_\mathrm{LR} \in \mathbb{R}^C` and :math:`\mathbf{D}_\mathrm{LR} \in \mathbb{R}^{C \times d}` the bias vector and decision matrix of the LR model after training both read in files *lr_fil1* and *lr_file2* respectively. + +Finally, a probability vector :math:`\mathbf{p}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d \rightarrow \mathbb{R}^C` is defined as: + +.. math:: + + \mathbf{p}^i = \frac{\mathrm{exp}(\mathbf{s}^i)}{\sum\limits_{j} \mathrm{exp}(s^i_j) } + +from which the crystal structure assigned to each atom with descriptor :math:`\mathbf{B}^i` and projected descriptor :math:`\mathbf{x}^i` is computed as the *argmax* of the probability vector :math:`\mathbf{p}^i`. Since the logistic regression step systematically attributes a crystal structure to each atom, a sanity check is needed to avoid misclassification. To this end, a per-atom Mahalanobis distance to each crystal structure *CS* present in the database is computed: + +.. math:: + + d_\mathrm{Mahalanobis}^{i \rightarrow \mathrm{CS}} = \sqrt{(\mathbf{x}^i - \mathbf{\mu}^\mathbf{x}_\mathrm{CS})^\mathrm{T} \cdot \mathbf{\Sigma}^{-1}_\mathrm{CS} \cdot (\mathbf{x}^i - \mathbf{\mu}^\mathbf{x}_\mathrm{CS}) } + +where :math:`\mathbf{\mu}^\mathbf{x}_\mathrm{CS} \in \mathbb{R}^{d}` is the average projected descriptor of crystal structure *CS* in the database and where :math:`\mathbf{\Sigma}_\mathrm{CS} \in \mathbb{R}^{d \times d}` is the corresponding covariance matrix. Finally, if the Mahalanobis distance to crystal structure *CS* for atom *i* is greater than the pre-determined threshold, no crystal structure is assigned to atom *i*. The Mahalanobis distance thresholds are read in file *maha_file* while the covariance matrices are read in file *covmat_file*. + +The `SL-CSA `_ framework provides an automatic computation of the different matrices and thresholds required for a proper classification and writes down all the required files for calling the *compute slcsa/atom* command. + +The *compute slcsa/atom* command requires that the *compute sna/atom* command is called before as it takes the resulting per-atom bispectrum as an input. In addition, it is crucial that the value *twojmax* is set to the same value of the value *twojmax* used in the *compute sna/atom* command, as well as that the value *nclasses* is set to the number of crystal structures used in the database to train the SL-CSA tool. + +Output info +""""""""""" + +By default, this compute computes the Mahalanobis distances to the different crystal structures present in the database in addition to assigning a crystal structure for each atom as a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. + +Restrictions +"""""""""""" + +This compute is part of the EXTRA-COMPUTE package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` page for more info. + +Related commands +"""""""""""""""" + +:doc:`compute sna/atom ` + +Default +""""""" + +none + +---------- + +.. _Lafourcade2023: + +**(Lafourcade)** Lafourcade, Maillet, Denoual, Duval, Allera, Goryaeva, Marinica, Comp. Mat. Science, XXX, XXX, (2023). diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 8d06868f3d..a813b1ba06 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -45,7 +45,7 @@ Syntax * w_1, w_2,... = list of neighbor weights, one for each type * nx, ny, nz = number of grid points in x, y, and z directions (positive integer) * zero or more keyword/value pairs may be appended -* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner* or *dgradflag* +* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner* or *dgradflag* or *nnn* or *wmode* or *delta* .. parsed-literal:: @@ -82,6 +82,16 @@ Syntax *0* = descriptor gradients are summed over atoms of each type *1* = descriptor gradients are listed separately for each atom pair +* additional keyword = *nnn* or *wmode* or *delta* + + .. parsed-literal:: + + *nnn* value = number of considered nearest neighbors to compute the bispectrum over a target specific number of neighbors (only implemented for compute sna/atom) + *wmode* value = weight function for finding optimal cutoff to match the target number of neighbors (required if nnn used, only implemented for compute sna/atom) + *0* = heavyside weight function + *1* = hyperbolic tangent weight function + *delta* value = transition interval centered at cutoff distance for hyperbolic tangent weight function (ignored if wmode=0, required if wmode=1, only implemented for compute sna/atom) + Examples """""""" @@ -94,6 +104,7 @@ Examples compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1 compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1 sinner 1.35 1.6 dinner 0.25 0.3 compute bgrid all sna/grid/local 200 200 200 1.4 0.95 6 2.0 1.0 + compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.2 Description """"""""""" @@ -433,6 +444,8 @@ requires that *bikflag=1*. The rerun script can use a :doc:`special_bonds ` command that includes all pairs in the neighbor list. +The keyword *nnn* allows for the calculation of the bispectrum over a specific target number of neighbors. This option is only implemented for the compute *sna/atom*\ . An optimal cutoff radius for defining the neighborhood of the central atom is calculated by means of a dichotomy algorithm. This iterative process allows to assign weights to neighboring atoms in order to match the total sum of weights with the target number of neighbors. Depending on the radial weight function used in that process, the cutoff radius can fluctuate a lot in the presence of thermal noise. Therefore, in addition to the *nnn* keyword, the keyword *wmode* allows to choose whether a Heavyside (*wmode* = 0) function or a Hyperbolic tangent function (*wmode* = 1) should be used. If the Heavyside function is used, the cutoff radius exactly matches the distance between the central atom an its *nnn*'th neighbor. However, in the case of the hyperbolic tangent function, the dichotomy algorithm allows to span the weights over a distance *delta* in order to reduce fluctuations in the resulting local atomic environment fingerprint. The detailed formalism is given in the paper by Lafourcade et al. :ref:`(Lafourcade) `. + ---------- Output info @@ -585,6 +598,7 @@ Related commands """""""""""""""" :doc:`pair_style snap ` +:doc:`compute slcsa/atom ` Default """"""" @@ -592,6 +606,7 @@ Default The optional keyword defaults are *rmin0* = 0, *switchflag* = 1, *bzeroflag* = 1, *quadraticflag* = 0, *bnormflag* = 0, *wselfallflag* = 0, *switchinnerflag* = 0, +*nnn* = -1, *wmode* = 0, *delta* = 1.e-3 ---------- @@ -623,3 +638,7 @@ of Angular Momentum, World Scientific, Singapore (1987). .. _Ellis2021: **(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam, Phys Rev B, 104, 035120, (2021) + +.. _Lafourcade2023: + +**(Lafourcade)** Lafourcade, P. and Maillet, J.-B. and Denoual, C. and Duval, E. and Allera, A. and Goryaeva, A. M. and Marinica, M.-C., `Comp. Mat. Science, 230, 112534 (2023) `_ diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp new file mode 100644 index 0000000000..46a0a69e44 --- /dev/null +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp @@ -0,0 +1,407 @@ +/* ---------------------------------------------------------------------- + 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: Paul Lafourcade (CEA-DAM-DIF, Arpajon, France) +------------------------------------------------------------------------- */ + +#include "compute_slcsa_atom.h" + +#include "arg_info.h" +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "potential_file_reader.h" +#include "update.h" + +#include +#include +#include + +using namespace LAMMPS_NS; + +static const char cite_compute_slcsa_atom_c[] = + "compute slcsa/atom command: doi:10.1088/0965-0393/21/5/055020\n\n" + "@Article{Lafourcade2023,\n" + " author = {P. Lafourcade and J.-B. Maillet and C. Denoual and E. Duval and A. Allera and A. M. Goryaeva and M.-C. Marinica},\n" + " title = {Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning},\n" + " journal = {Computational Materials Science},\n" + " year = 2023,\n" + " volume = XX,\n" + " pages = {XXXXXX}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), classification(nullptr) +{ + // command : compute c1 all slcsa/atom jmax nclasses parameters_file.dat + // example : compute c1 all slcsa/atom 8 4 slcsa_parameters.dat + // example : compute c1 all slcsa/atom 8 4 database_mean_descriptor.dat lda_scalings.dat lr_decision.dat lr_bias.dat mahalanobis_data.dat c_b1[*] + // Steps : + // 1. bs=bs-xbar + // 2. dred=coefs_lda*bs + // 3. scores=decision_lr*dred + lr_bias + // 4. probas=exp(scores)/sum(exp(scores)) + // 5. cs=argmax(probas) + + // Read the parameters file in one bloc + // File structure : + // # database mean descriptor + // vector with bso4dim rows x 1 col + // # LDA dimension reduction matrix + // matrix bso4dim rows x nclasses-1 cols + // # LR decision matrix + // matrix with nclasses rows x nclasses-1 cols + // # LR bias vector + // vector with 1 row x nclasses cols + + if (narg != 11) error->all(FLERR, "Illegal compute slcsa/atom command; wrong numer of arguments"); + + int twojmax = utils::inumeric(FLERR, arg[3], false, lmp); + if (twojmax < 0) error->all(FLERR, "Illegal compute slcsa/atom command: twojmax should be a non-negative integer"); + ncomps = compute_ncomps(twojmax); + + nclasses = utils::inumeric(FLERR, arg[4], false, lmp); + if (nclasses < 2) error->all(FLERR, "Illegal compute slcsa/atom command: nclasses should be strictly greater than 1"); + + database_mean_descriptor_file = arg[5]; + lda_scalings_file = arg[6]; + lr_decision_file = arg[7]; + lr_bias_file = arg[8]; + maha_file = arg[9]; + + std::cout << " file database mean descriptor : " << database_mean_descriptor_file << std::endl; + std::cout << " file lda scalings : " << lda_scalings_file << std::endl; + std::cout << " file lr decision : " << lr_decision_file << std::endl; + std::cout << " file lr bias : " << lr_bias_file << std::endl; + std::cout << " file maha stats : " << maha_file << std::endl; + + int expand = 0; + char **earg; + int nvalues = utils::expand_args(FLERR, narg - 10, &arg[10], 1, earg, lmp); + if (earg != &arg[10]) expand = 1; + arg = earg; + + ArgInfo argi(arg[0]); + value_t val; + val.id = ""; + val.val.c = nullptr; + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); + if ((val.which == ArgInfo::FIX) || (val.which == ArgInfo::VARIABLE) || (val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) + error->all(FLERR, "Invalid compute slcsa/atom argument: {}", arg[0]); + + // if wildcard expansion occurred, free earg memory from exapnd_args() + + if (expand) { + for (int i = 0; i < nvalues; i++) delete[] earg[i]; + memory->sfree(earg); + } + + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR,"Compute ID {} for fix slcsa/atom does not exist", val.id); + if (val.val.c->peratom_flag == 0) + error->all(FLERR, "Compute slcsa/atom compute {} does not calculate per-atom values", val.id); + if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) + error->all(FLERR,"Compute slcsa/atom compute {} does not calculate a per-atom vector", val.id); + if (val.argindex && val.val.c->size_peratom_cols == 0) + error->all(FLERR,"Compute slcsa/atom compute {} does not calculate a per-atom array", val.id); + if (val.argindex && val.argindex > val.val.c->size_peratom_cols) + error->all(FLERR,"Compute slcsa/atom compute {} array is accessed out-of-range", val.id); + descriptorval = val; + memory->create(database_mean_descriptor, ncomps, "slcsa/atom:database_mean_descriptor"); + memory->create(lda_scalings, ncomps, nclasses-1, "slcsa/atom:lda_scalings"); + memory->create(lr_decision, nclasses, nclasses-1, "slcsa/atom:lr_decision"); + memory->create(lr_bias, nclasses, "slcsa/atom:lr_bias"); + memory->create(maha_thresholds, nclasses, "slcsa/atom:maha_thresholds"); + memory->create(icov_list, nclasses, nclasses-1, nclasses-1, "slcsa/atom:icov_list"); + memory->create(mean_projected_descriptors, nclasses, nclasses-1, "slcsa/atom:mean_projected_descriptors"); + + if (comm->me == 0) { + + if (strcmp(database_mean_descriptor_file,"NULL") == 0) { + error->one(FLERR,"Cannot open database mean descriptor file {}: ", database_mean_descriptor_file, utils::getsyserror()); + } else { + PotentialFileReader reader(lmp,database_mean_descriptor_file, "database mean descriptor file"); + int nread=0; + while (nreadone(FLERR,"Cannot open database linear discriminant analysis scalings file {}: ", lda_scalings_file, utils::getsyserror()); + } else { + PotentialFileReader reader(lmp,lda_scalings_file, "lda scalings file"); + int nread=0; + while (nreadone(FLERR,"Cannot open logistic regression decision file {}: ", lr_decision_file, utils::getsyserror()); + } else { + PotentialFileReader reader(lmp,lr_decision_file, "lr decision file"); + int nread=0; + while (nreadone(FLERR,"Cannot open logistic regression bias file {}: ", lr_bias_file, utils::getsyserror()); + } else { + PotentialFileReader reader(lmp,lr_bias_file, "lr bias file"); + auto values = reader.next_values(nclasses); + lr_bias[0]=values.next_double(); + lr_bias[1]=values.next_double(); + lr_bias[2]=values.next_double(); + lr_bias[3]=values.next_double(); + } + + if (strcmp(maha_file,"NULL") == 0) { + error->one(FLERR,"Cannot open mahalanobis stats file {}: ", maha_file, utils::getsyserror()); + } else { + PotentialFileReader reader(lmp,maha_file, "mahalanobis stats file"); + int nvalues = nclasses*((nclasses-1)*(nclasses-1)+nclasses); + auto values = reader.next_values(nvalues); + + for(int i=0;idestroy(classification); + memory->destroy(database_mean_descriptor); + memory->destroy(lda_scalings); + memory->destroy(lr_decision); + memory->destroy(lr_bias); + memory->destroy(maha_thresholds); + memory->destroy(mean_projected_descriptors); + memory->destroy(icov_list); + memory->destroy(full_descriptor); + memory->destroy(projected_descriptor); + memory->destroy(scores); + memory->destroy(probas); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSLCSAAtom::init() +{ + + if (modify->get_compute_by_style(style).size() > 1) + if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSLCSAAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSLCSAAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow per-atom if necessary + + if (atom->nmax > nmax) { + memory->destroy(classification); + nmax = atom->nmax; + memory->create(classification, nmax, ncols, "slcsa/atom:classification"); + array_atom = classification; + } + + int *mask = atom->mask; + int nlocal = atom->nlocal; + double **compute_array; + + if (descriptorval.which == ArgInfo::COMPUTE) { + if (!(descriptorval.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + descriptorval.val.c->compute_peratom(); + descriptorval.val.c->invoked_flag |= Compute::INVOKED_PERATOM; + } + compute_array = descriptorval.val.c->array_atom; + } + + memory->create(full_descriptor, ncomps, "slcsa/atom:local descriptor"); + memory->create(projected_descriptor, nclasses-1, "slcsa/atom:reduced descriptor"); + memory->create(scores, nclasses, "slcsa/atom:probas"); + memory->create(probas, nclasses, "slcsa/atom:probas"); + memory->create(prodright, nclasses-1, "slcsa/atom:prodright"); + memory->create(dmaha, nclasses, "slcsa/atom:prodright"); + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + for (int j = 0; j < ncomps; j++) { + full_descriptor[j] = compute_array[i][j]; + } + // Here comes the LDA + LR process + // 1st step : Retrieve mean database descriptor + for (int j = 0; j < ncomps; j++) { + full_descriptor[j] -= database_mean_descriptor[j]; + } + // 2nd step : Matrix multiplication to go from ncompsx1 -> (nclasses-1)*1 + for (int j = 0; j < nclasses-1; j++) { + projected_descriptor[j] = 0.; + for (int k = 0; k < ncomps; k++) { + projected_descriptor[j] += full_descriptor[k]*lda_scalings[k][j]; + } + } + // 3rd step : Matrix multiplication + for (int j = 0; j < nclasses; j++) { + scores[j] = lr_bias[j]; + for (int k = 0; k < nclasses-1; k++) { + scores[j] += lr_decision[j][k] * projected_descriptor[k]; + } + } + // 4th step : Matrix multiplication + double sumexpscores=0.; + for (int j = 0; j < nclasses; j++) sumexpscores += exp(scores[j]); + for (int j = 0; j < nclasses; j++) { + probas[j] = exp(scores[j])/sumexpscores; + } + + classification[i][nclasses]=argmax(probas,nclasses); + + // 5th step : Mahalanobis distance + for (int j = 0; j < nclasses; j++) { + prodright[0]=0.; + prodright[1]=0.; + prodright[2]=0.; + for (int k = 0; k < nclasses-1; k++) { + for (int l = 0; l < nclasses-1; l++) { + prodright[k] += (icov_list[j][k][l] * (projected_descriptor[k]-mean_projected_descriptors[j][k])); + } + } + double prodleft=0.; + for (int k = 0; k < nclasses-1; k++) { + prodleft += (prodright[k]*(projected_descriptor[k]-mean_projected_descriptors[j][k])); + } + classification[i][j]=sqrt(prodleft); + } + // 6th step : Sanity check + int locclass=classification[i][nclasses]; + + if (classification[i][locclass]>maha_thresholds[locclass]){ + classification[i][nclasses]=-1.; + } + + } else { + for (int j = 0; j < ncols; j++) { + classification[i][j] = -1.; + } + } + } + memory->destroy(full_descriptor); + memory->destroy(projected_descriptor); + memory->destroy(scores); + memory->destroy(probas); + memory->destroy(prodright); + +} + +int ComputeSLCSAAtom::compute_ncomps(int twojmax) +{ + int ncount; + + ncount = 0; + + for (int j1 = 0; j1 <= twojmax; j1++) + for (int j2 = 0; j2 <= j1; j2++) + for (int j = j1 - j2; + j <= MIN(twojmax, j1 + j2); j += 2) + if (j >= j1) ncount++; + + return ncount; +} + +int ComputeSLCSAAtom::argmax(double arr[], int size) { + int maxIndex = 0; // Initialize the index of the maximum value to the first element. + double maxValue = arr[0]; // Initialize the maximum value to the first element. + + for (int i = 1; i < size; ++i) { + if (arr[i] > maxValue) { + // If a greater value is found, update the maxIndex and maxValue. + maxIndex = i; + maxValue = arr[i]; + } + } + + return maxIndex; +} diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.h b/src/EXTRA-COMPUTE/compute_slcsa_atom.h new file mode 100644 index 0000000000..257277afed --- /dev/null +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.h @@ -0,0 +1,95 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Paul Lafourcade (CEA-DAM-DIF, Arpajon, France) +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(slcsa/atom,ComputeSLCSAAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_SLCSA_ATOM_H +#define LMP_COMPUTE_SLCSA_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeSLCSAAtom : public Compute { + public: + ComputeSLCSAAtom(class LAMMPS *, int, char **); + ~ComputeSLCSAAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + // double memory_usage() override; + int compute_ncomps(int); + int argmax(double *, int); + private: + struct value_t { + int which; // type of data: COMPUTE, FIX, VARIABLE + int argindex; // 1-based index if data is vector, else 0 + std::string id; // compute/fix/variable ID + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + value_t descriptorval; + int nmax; + int ncols; + int nevery; + int ncomps; + int nclasses; + const char *database_mean_descriptor_file; + const char *lda_scalings_file; + const char *lr_decision_file; + const char *lr_bias_file; + const char *covmat_file; + const char *maha_file; + class NeighList *list; + + // LDA dimension reduction + double **lda_scalings; + double *database_mean_descriptor; + + // LR classification + double *lr_bias; + double **lr_decision; + + // Mahalanobis distance calculation + double ***icov_list; + double **mean_projected_descriptors; + double *maha_thresholds; + + // Per-atom local arrays + double *full_descriptor; + double *projected_descriptor; + double *scores; + double *probas; + double *prodright; + double *dmaha; + + // Output array + double **classification; + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index 2de25b09b6..f1bd6ffc23 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -56,7 +56,10 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : wselfallflag = 0; switchinnerflag = 0; nelements = 1; - + nnn = 12; + wmode = 0; + delta = 1.e-3; + nearest_neighbors_mode = false; // process required arguments memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types @@ -114,6 +117,22 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; + } else if (strcmp(arg[iarg],"nnn") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); + nnn = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + nearest_neighbors_mode = true; + if (nnn <= 0) error->all(FLERR, "Illegal compute compute {} command", style); + iarg += 2; + } else if (strcmp(arg[iarg],"wmode") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); + wmode = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (wmode < 0) error->all(FLERR, "Illegal compute compute {} command", style); + iarg += 2; + } else if (strcmp(arg[iarg],"delta") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); + delta = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + if (delta < 1.0e-3) error->all(FLERR, "Illegal compute compute {} command", style); + iarg += 2; } else if (strcmp(arg[iarg], "chem") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); chemflag = 1; @@ -168,7 +187,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : FLERR, "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword", style); - + snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, nelements, switchinnerflag); @@ -183,6 +202,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : nmax = 0; sna = nullptr; + } /* ---------------------------------------------------------------------- */ @@ -209,7 +229,7 @@ void ComputeSNAAtom::init() { if (force->pair == nullptr) error->all(FLERR,"Compute sna/atom requires a pair style be defined"); - + rcutsq = force->pair->cutforce * force->pair->cutforce; if (cutmax > force->pair->cutforce) error->all(FLERR,"Compute sna/atom cutoff is longer than pairwise cutoff"); @@ -234,7 +254,7 @@ void ComputeSNAAtom::init_list(int /*id*/, NeighList *ptr) void ComputeSNAAtom::compute_peratom() { invoked_peratom = update->ntimestep; - + // grow sna array if necessary if (atom->nmax > nmax) { @@ -275,63 +295,164 @@ void ComputeSNAAtom::compute_peratom() const int* const jlist = firstneigh[i]; const int jnum = numneigh[i]; - // ensure rij, inside, and typej are of size jnum - snaptr->grow_rij(jnum); + // ############################################################################## // + // ##### Start of section for computing bispectrum on nnn nearest neighbors ##### // + // ############################################################################## // + if (nearest_neighbors_mode == true) { + // ##### 1) : consider full neighbor list in rlist + memory->create(distsq, jnum, "snann/atom:distsq"); + memory->create(rlist, jnum, 3, "snann/atom:rlist"); + + int ncount = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + int jtype = type[j]; - // rij[][3] = displacements between atom I and those neighbors - // inside = indices of neighbors of I within cutoff - // typej = types of neighbors of I within cutoff + const double delx = xtmp - x[j][0]; + const double dely = ytmp - x[j][1]; + const double delz = ztmp - x[j][2]; + const double rsq = delx * delx + dely * dely + delz * delz; - int ninside = 0; - for (int jj = 0; jj < jnum; jj++) { - int j = jlist[jj]; - j &= NEIGHMASK; + if (rsq < rcutsq) { + distsq[ncount] = rsq; + rlist[ncount][0] = delx; + rlist[ncount][1] = dely; + rlist[ncount][2] = delz; + ncount++; + } + } - const double delx = xtmp - x[j][0]; - const double dely = ytmp - x[j][1]; - const double delz = ztmp - x[j][2]; - const double rsq = delx*delx + dely*dely + delz*delz; - int jtype = type[j]; - int jelem = 0; - if (chemflag) - jelem = map[jtype]; - if (rsq < cutsq[itype][jtype] && rsq>1e-20) { - snaptr->rij[ninside][0] = delx; - snaptr->rij[ninside][1] = dely; - snaptr->rij[ninside][2] = delz; - snaptr->inside[ninside] = j; - snaptr->wj[ninside] = wjelem[jtype]; - snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; - if (switchinnerflag) { - snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); - snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); - } - if (chemflag) snaptr->element[ninside] = jelem; - ninside++; - } - } - - snaptr->compute_ui(ninside, ielem); - snaptr->compute_zi(); - snaptr->compute_bi(ielem); - for (int icoeff = 0; icoeff < ncoeff; icoeff++) - sna[i][icoeff] = snaptr->blist[icoeff]; - if (quadraticflag) { - int ncount = ncoeff; - for (int icoeff = 0; icoeff < ncoeff; icoeff++) { - double bi = snaptr->blist[icoeff]; - - // diagonal element of quadratic matrix - - sna[i][ncount++] = 0.5*bi*bi; - - // upper-triangular elements of quadratic matrix - - for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) - sna[i][ncount++] = bi*snaptr->blist[jcoeff]; - } + // ##### 2) : compute optimal cutoff such that sum weights S_target = nnn + double S_target=1.*nnn; + double rc_start=0.1; + double rc_max=sqrt(rcutsq); + double tol=1.e-8; + double * sol_dich = dichotomie(S_target, rc_start, rc_max, tol, distsq, ncount, wmode, delta); + memory->destroy(distsq); + + // ##### 3) : assign that optimal cutoff radius to bispectrum context using rcsol + double rcsol = (sol_dich[0]+sol_dich[1])/2.; + memory->destroy(sol_dich); + snaptr->grow_rij(ncount); + + int ninside = 0; + for (int jj = 0; jj < ncount; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + + const double rsq = rlist[jj][0]*rlist[jj][0]+rlist[jj][1]*rlist[jj][1]+rlist[jj][2]*rlist[jj][2]; + int jtype = type[j]; + int jelem = 0; + if (chemflag) + jelem = map[jtype]; + + if (rsq < rcsol*rcsol) { + snaptr->rij[ninside][0] = rlist[jj][0];//rijmax; + snaptr->rij[ninside][1] = rlist[jj][1];//rijmax; + snaptr->rij[ninside][2] = rlist[jj][2];//rijmax; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = 1.; + snaptr->rcutij[ninside] = rcsol; + + if (switchinnerflag) { + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); + } + if (chemflag) snaptr->element[ninside] = jelem; + ninside++; + } + } + + memory->destroy(rlist); + + // ############################################################################ // + // ##### End of section for computing bispectrum on nnn nearest neighbors ##### // + // ############################################################################ // + snaptr->compute_ui(ninside, ielem); + snaptr->compute_zi(); + snaptr->compute_bi(ielem); + + for (int icoeff = 0; icoeff < ncoeff; icoeff++) + sna[i][icoeff] = snaptr->blist[icoeff]; + if (quadraticflag) { + int ncount = ncoeff; + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + double bi = snaptr->blist[icoeff]; + + // diagonal element of quadratic matrix + + sna[i][ncount++] = 0.5*bi*bi; + + // upper-triangular elements of quadratic matrix + + for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) + sna[i][ncount++] = bi*snaptr->blist[jcoeff]; + } + } + + } else { + // ensure rij, inside, and typej are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // typej = types of neighbors of I within cutoff + + int ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + + const double delx = xtmp - x[j][0]; + const double dely = ytmp - x[j][1]; + const double delz = ztmp - x[j][2]; + const double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + int jelem = 0; + if (chemflag) + jelem = map[jtype]; + if (rsq < cutsq[itype][jtype] && rsq>1e-20) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jtype]; + snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; + if (switchinnerflag) { + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); + } + if (chemflag) snaptr->element[ninside] = jelem; + ninside++; + } + } + snaptr->compute_ui(ninside, ielem); + snaptr->compute_zi(); + snaptr->compute_bi(ielem); + + for (int icoeff = 0; icoeff < ncoeff; icoeff++) + sna[i][icoeff] = snaptr->blist[icoeff]; + if (quadraticflag) { + int ncount = ncoeff; + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + double bi = snaptr->blist[icoeff]; + + // diagonal element of quadratic matrix + + sna[i][ncount++] = 0.5*bi*bi; + + // upper-triangular elements of quadratic matrix + + for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) + sna[i][ncount++] = bi*snaptr->blist[jcoeff]; + } + } + } + } else { for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) sna[i][icoeff] = 0.0; @@ -352,3 +473,207 @@ double ComputeSNAAtom::memory_usage() return bytes; } +/* ---------------------------------------------------------------------- + select3 routine from Numerical Recipes (slightly modified) + find k smallest values in array of length n + sort auxiliary arrays at same time +------------------------------------------------------------------------- */ + +// Use no-op do while to create single statement + +#define SWAP(a, b) \ + do { \ + tmp = a; \ + (a) = b; \ + (b) = tmp; \ + } while (0) + +#define ISWAP(a, b) \ + do { \ + itmp = a; \ + (a) = b; \ + (b) = itmp; \ + } while (0) + +#define SWAP3(a, b) \ + do { \ + tmp = (a)[0]; \ + (a)[0] = (b)[0]; \ + (b)[0] = tmp; \ + tmp = (a)[1]; \ + (a)[1] = (b)[1]; \ + (b)[1] = tmp; \ + tmp = (a)[2]; \ + (a)[2] = (b)[2]; \ + (b)[2] = tmp; \ + } while (0) + +/* ---------------------------------------------------------------------- */ + +void ComputeSNAAtom::select3(int k, int n, double *arr, int *iarr, double **arr3) +{ + int i, ir, j, l, mid, ia, itmp; + double a, tmp, a3[3]; + + arr--; + iarr--; + arr3--; + l = 1; + ir = n; + for (;;) { + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { + SWAP(arr[l], arr[ir]); + ISWAP(iarr[l], iarr[ir]); + SWAP3(arr3[l], arr3[ir]); + } + return; + } else { + mid = (l + ir) >> 1; + SWAP(arr[mid], arr[l + 1]); + ISWAP(iarr[mid], iarr[l + 1]); + SWAP3(arr3[mid], arr3[l + 1]); + if (arr[l] > arr[ir]) { + SWAP(arr[l], arr[ir]); + ISWAP(iarr[l], iarr[ir]); + SWAP3(arr3[l], arr3[ir]); + } + if (arr[l + 1] > arr[ir]) { + SWAP(arr[l + 1], arr[ir]); + ISWAP(iarr[l + 1], iarr[ir]); + SWAP3(arr3[l + 1], arr3[ir]); + } + if (arr[l] > arr[l + 1]) { + SWAP(arr[l], arr[l + 1]); + ISWAP(iarr[l], iarr[l + 1]); + SWAP3(arr3[l], arr3[l + 1]); + } + i = l + 1; + j = ir; + a = arr[l + 1]; + ia = iarr[l + 1]; + a3[0] = arr3[l + 1][0]; + a3[1] = arr3[l + 1][1]; + a3[2] = arr3[l + 1][2]; + for (;;) { + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); + if (j < i) break; + SWAP(arr[i], arr[j]); + ISWAP(iarr[i], iarr[j]); + SWAP3(arr3[i], arr3[j]); + } + arr[l + 1] = arr[j]; + arr[j] = a; + iarr[l + 1] = iarr[j]; + iarr[j] = ia; + arr3[l + 1][0] = arr3[j][0]; + arr3[l + 1][1] = arr3[j][1]; + arr3[l + 1][2] = arr3[j][2]; + arr3[j][0] = a3[0]; + arr3[j][1] = a3[1]; + arr3[j][2] = a3[2]; + if (j >= k) ir = j - 1; + if (j <= k) l = i; + } + } +} + +double * ComputeSNAAtom::weights(double * rsq, double rcut, int ncounts) +{ + double * w=nullptr; + memory->destroy(w); + memory->create(w, ncounts, "snann:gauss_weights"); + double rloc=0.; + for (int i=0; i rcut){ + w[i]=0.; + } else { + w[i]=1.; + } + } + return w; +} + +double * ComputeSNAAtom::tanh_weights(double * rsq, double rcut, double delta, int ncounts) +{ + double * w=nullptr; + memory->destroy(w); + memory->create(w, ncounts, "snann:gauss_weights"); + double rloc=0.; + + for (int i=0; idestroy(www); + } else if (weightmode == 1) { + double * www = tanh_weights(rsq, rcut, delta, ncounts); + S_sol = sum_weights(rsq, www, ncounts); + memory->destroy(www); + } + double err = S_sol - S_target; + return err; +} + +double * ComputeSNAAtom::dichotomie(double S_target, double a, double b, double e, double * rsq, int ncounts, int weightmode, double delta) +{ + + double d=b-a; + double * sol = nullptr; + memory->destroy(sol); + memory->create(sol, 2, "snann:sol"); + double m=0.; + + int cnt=0; + do + { + m = ( a + b ) / 2.; + d = fabs( b - a ); + double f_ra = get_target_rcut(S_target, rsq, a, ncounts, weightmode, delta); + double f_rm = get_target_rcut(S_target, rsq, m, ncounts, weightmode, delta); + if (f_rm == 0.) + { + sol[0]=m; + sol[1]=m; + return sol; + } + else if (f_rm*f_ra > 0.) + { + a = m; + } + else + { + b = m; + } + cnt+=1; + } while ( d > e ); + sol[0]=a; + sol[1]=b; + return sol; +} diff --git a/src/ML-SNAP/compute_sna_atom.h b/src/ML-SNAP/compute_sna_atom.h index 29a84c8dcf..0deab63a3b 100644 --- a/src/ML-SNAP/compute_sna_atom.h +++ b/src/ML-SNAP/compute_sna_atom.h @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Paul Lafourcade (CEA-DAM-DIF, Arpajon, France) +------------------------------------------------------------------------- */ + #ifdef COMPUTE_CLASS // clang-format off ComputeStyle(sna/atom,ComputeSNAAtom); @@ -32,10 +36,25 @@ class ComputeSNAAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; + double rcutsq; + void select3(int, int, double *, int *, double **); + double * weights(double *, double, int); + double * tanh_weights(double *, double, double, int); + double sum_weights(double *, double *, int); + double get_target_rcut(double, double *, double, int, int, double); + double * dichotomie(double, double, double, double, double *, int, int, double); + private: int nmax; int ncoeff; + int nnn; + int wmode; + double delta; + bool nearest_neighbors_mode; + double *distsq; + double **rlist; + int *nearest; double **cutsq; class NeighList *list; double **sna; From a1d2256e60b41d43cdb620d77d0c6e99303f2050 Mon Sep 17 00:00:00 2001 From: Paul Lafourcade Date: Mon, 27 Nov 2023 09:22:03 +0100 Subject: [PATCH 02/11] Added example for use of compute sna/atom on a fixed number of neighbors + use of compute slcsa/atom for crystal structure classification on a case of HCP to BCC phase transition in Zr --- .../sna_nnn_slcsa/dir.inputs/Zr.potential | 3 + examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs | 6006 +++++++++++++++++ examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp | 879 +++ .../sna_nnn_slcsa/dir.inputs/in_lammps_npt | 61 + .../sna_nnn_slcsa/dir.slcsa/lda_scalings.dat | 55 + examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat | 1 + .../sna_nnn_slcsa/dir.slcsa/lr_decision.dat | 4 + .../dir.slcsa/mahalanobis_file.dat | 20 + .../dir.slcsa/mean_descriptor.dat | 55 + 9 files changed, 7084 insertions(+) create mode 100644 examples/sna_nnn_slcsa/dir.inputs/Zr.potential create mode 100644 examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs create mode 100644 examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp create mode 100644 examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt create mode 100644 examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat create mode 100644 examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat create mode 100644 examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat create mode 100644 examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat create mode 100644 examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr.potential b/examples/sna_nnn_slcsa/dir.inputs/Zr.potential new file mode 100644 index 0000000000..ea87e0e5ca --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.inputs/Zr.potential @@ -0,0 +1,3 @@ +pair_style hybrid/overlay zero 9.0 eam/fs +pair_coeff * * zero +pair_coeff * * eam/fs dir.inputs/Zr_2.eam.fs Zr \ No newline at end of file diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs b/examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs new file mode 100644 index 0000000000..47d50eea90 --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs @@ -0,0 +1,6006 @@ +Sourse: Potential #2 from [M.I. Mendelev and G.J. Ackland, Phil. Mag. Letters 87, 349-359 (2007).] +Contact information: mikhail.mendelev@gmail.com +Tuesday, Feb 24, 2009 The potential was taken from v3_5_hcp (in C:\SIMULATION.MD\Zr\Results\v3_5) +1 Zr +10000 5.00000000000000E-0002 10000 7.60000000000000E-0004 7.60000000000000E+0000 +40 9.12240000000000E+0001 3.22029900000000E+0000 hcp +0 -2.23606797749979E-0001 -3.16227766016838E-0001 -3.87298334620742E-0001 -4.47213595499958E-0001 +-5.00000000000000E-0001 -5.47722557505166E-0001 -5.91607978309962E-0001 -6.32455532033676E-0001 -6.70820393249937E-0001 +-7.07106781186548E-0001 -7.41619848709566E-0001 -7.74596669241483E-0001 -8.06225774829855E-0001 -8.36660026534076E-0001 +-8.66025403784439E-0001 -8.94427190999916E-0001 -9.21954445729289E-0001 -9.48683298050514E-0001 -9.74679434480896E-0001 +-1.00000000000000E+0000 -1.02469507659596E+0000 -1.04880884817015E+0000 -1.07238052947636E+0000 -1.09544511501033E+0000 +-1.11803398874989E+0000 -1.14017542509914E+0000 -1.16189500386223E+0000 -1.18321595661992E+0000 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1.70329136963429E-0008 1.47513481656412E-0008 1.27053995319858E-0008 + 1.08785670082381E-0008 9.25490132741344E-0009 7.81901038543281E-0009 6.55606487735346E-0009 5.45180392691020E-0009 + 4.49254070921713E-0009 3.66516806652169E-0009 2.95716411683005E-0009 2.35659785529261E-0009 1.85213474819201E-0009 + 1.43304231938749E-0009 1.08919572908469E-0009 8.11083344778362E-0010 5.89812304222458E-0010 4.17114070291669E-0010 + 2.85349977579572E-0010 1.87516770595818E-0010 1.17252133412875E-0010 6.88402106163626E-0011 3.72171194148893E-0011 + 1.79764527601180E-0011 7.37477333181816E-0012 2.33709823949355E-0012 4.62374292984783E-0013 2.89436940290008E-0014 diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp b/examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp new file mode 100644 index 0000000000..d7c83fc716 --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp @@ -0,0 +1,879 @@ + # Hcp Zr with box vectors H1=[2-1-10], H2=[-12-10], H3=[0001]. + + 864 atoms + 1 atom types + + 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25.705000000000 + 855 1 11.301500000000 32.624620336233 28.275500000000 + 856 1 11.301500000000 30.760356317019 25.705000000000 + 857 1 12.916000000000 29.828224307413 28.275500000000 + 858 1 12.916000000000 27.963960288200 25.705000000000 + 859 1 14.530500000000 32.624620336233 28.275500000000 + 860 1 14.530500000000 30.760356317019 25.705000000000 + 861 1 16.145000000000 29.828224307413 28.275500000000 + 862 1 16.145000000000 27.963960288200 25.705000000000 + 863 1 17.759500000000 32.624620336233 28.275500000000 + 864 1 17.759500000000 30.760356317019 25.705000000000 diff --git a/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt b/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt new file mode 100644 index 0000000000..c325e0572f --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt @@ -0,0 +1,61 @@ +variable trequis equal 750.0 +variable prequis_low equal 0.0 +variable prequis_high equal 25.0e4 +variable equilSteps equal 2000 +variable runSteps equal 20000 +variable freqdump equal 200 +variable pstime equal step*dt +variable sxx equal 1.e-4*pxx +variable syy equal 1.e-4*pyy +variable szz equal 1.e-4*pzz +variable sxy equal 1.e-4*pxy +variable sxz equal 1.e-4*pxz +variable syz equal 1.e-4*pyz +variable TK equal temp +variable PE equal pe +variable KE equal ke +variable V equal vol + +dimension 3 +boundary p p p +units metal +atom_style atomic +read_data dir.inputs/Zr_cell.lmp +replicate 1 10 10 + +#neighbor 0.0 bin +# neigh_modify delay 0 every 1 check no + +change_box all triclinic + +include dir.inputs/Zr.potential + +timestep 2.0e-3 + +thermo 1000 +thermo_style custom step pe ke temp pxx pyy pzz pxy pyz pxz + +fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat + +velocity all create ${trequis} 42345 dist gaussian + +# 1st step : compute the bispectrum on 24 nearest neighbors +compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25 + +# 2nd step : perform dimension reduction + logistic regression +compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] + +dump d1 all custom ${freqdump} dir.dumps/slcsa_demo.*.dump id x y z c_slcsa[*] + +#fix 1 all nvt temp ${trequis} ${trequis} 0.100 +fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 + +run ${equilSteps} + +unfix 1 +#fix 1 all nvt temp ${trequis} ${trequis} 0.100 +fix 1 all npt temp ${trequis} ${trequis} 0.100 aniso ${prequis_high} ${prequis_high} 1.0 + +run ${runSteps} + +unfix 1 \ No newline at end of file diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat b/examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat new file mode 100644 index 0000000000..68a78f8c40 --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat @@ -0,0 +1,55 @@ +0.65552758 -0.08218108 -0.23122826 +2.03065849 0.46494117 0.87297750 +-15.80180341 1.50484584 0.31669351 +0.06060238 -0.47589059 -0.41017499 +4.23928030 -2.27982958 4.87969884 +-1.09746642 -1.28258171 2.03459312 +5.48480653 -0.66345012 3.18471732 +-1.57479966 0.17478998 -0.17156696 +3.85779786 1.59890578 1.78936017 +-1.14469715 -2.15823271 2.14353632 +5.97160056 0.11573423 0.97653410 +4.44645807 -0.15365582 -0.08773622 +3.09452721 0.32439223 1.19779688 +-1.22585061 -0.32185613 0.03949731 +0.44816997 -1.11182687 0.26222208 +0.19532128 0.30397832 -0.57154050 +5.52432571 -0.76685448 0.32647935 +6.37957282 -0.96148815 1.53439397 +2.73798648 -0.69516327 1.73607004 +0.94755899 0.41154702 -0.14095753 +1.50733544 1.22254481 0.26284605 +0.98313431 -1.24195379 0.59009611 +-0.76518592 0.11605047 -0.00304658 +-0.68335076 0.48935564 -0.53834507 +1.86534260 -0.49032664 -0.06298849 +1.52931829 0.64853878 -0.56286214 +2.64217062 -1.37348638 0.22526281 +0.18023516 0.03439864 0.77624538 +2.02366558 0.35432524 0.76748492 +0.80982907 0.31806067 0.08774175 +1.57388194 -1.07822533 0.15886237 +0.41345498 0.38916338 -0.29917607 +-0.24819893 0.13763422 0.45471609 +-2.27933523 -0.01771636 -0.20567577 +1.52275665 0.35306670 0.21266257 +0.28547991 1.05230832 1.16641438 +0.97147437 -0.63973458 -0.37994470 +0.48124764 0.03483500 -0.01982056 +0.74502588 0.14367872 -0.24443596 +0.48813660 0.15632903 -0.88469078 +0.04886450 0.00882595 -0.47920447 +0.03103900 -0.15091487 -0.41193682 +-0.10106190 0.14911569 0.10727243 +-0.15552036 -0.49286545 -0.04644942 +0.27304084 0.35638954 1.13331445 +0.57788886 -0.50269555 0.09110942 +0.36780762 -0.08710371 -0.28478716 +1.01678932 -0.42099561 -0.07317253 +0.06561086 -0.27253002 -0.05366136 +0.22266923 0.19999531 -0.30017173 +-0.18666193 0.02576273 0.27752106 +-0.76718071 0.61299522 0.58296511 +0.60978530 0.04962900 -0.32796430 +-0.11572649 0.03034386 -0.83005753 +0.12675714 0.00004617 -0.37078106 diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat b/examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat new file mode 100644 index 0000000000..d8edd92837 --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat @@ -0,0 +1 @@ +-6.32012657 5.62127377 1.19871662 -0.49986382 \ No newline at end of file diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat b/examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat new file mode 100644 index 0000000000..e938d59d8b --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat @@ -0,0 +1,4 @@ +-0.42810669 1.25467216 0.93144383 +0.09624929 -0.80420088 0.48996738 +-0.09865949 0.39991755 -0.69233982 +0.43051689 -0.85038883 -0.72907140 diff --git a/examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat b/examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat new file mode 100644 index 0000000000..299ef3c72f --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat @@ -0,0 +1,20 @@ +5.0540 +-23.8329 4.6638 3.9805 +1.1377 0.1077 -0.0171 +0.1077 0.8846 -0.2577 +-0.0171 -0.2577 0.6783 +5.2340 +-21.2853 -6.1583 1.7948 +1.7124 0.0341 0.1966 +0.0341 0.6453 0.2880 +0.1966 0.2880 1.8991 +5.0360 +-23.1593 1.3059 -5.7549 +0.7496 -0.0806 -0.1101 +-0.0806 1.1178 0.1667 +-0.1101 0.1667 0.6711 +7.9940 +68.1971 0.1604 -0.0067 +0.9663 -0.1846 0.6622 +-0.1846 8.2371 0.9841 +0.6622 0.9841 5.9601 diff --git a/examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat b/examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat new file mode 100644 index 0000000000..ae50ec809f --- /dev/null +++ b/examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat @@ -0,0 +1,55 @@ +137.71497059 +0.36342014 +-2.78949838 +1.75623090 +-4.86893969 +-2.31918628 +-3.01873942 +59.70217846 +-8.31239311 +-1.05113276 +-4.08948813 +11.70560234 +17.48710737 +42.43158755 +-6.27727395 +-1.46675636 +-3.40739849 +1.58674150 +13.02515977 +5.67885926 +6.45692906 +4.69273492 +21.59764216 +-7.68805780 +-4.37357550 +-5.79764719 +0.53149261 +-0.00723980 +-2.47811316 +-0.34939237 +-4.59425510 +-4.44056296 +107.64051985 +-9.32851480 +-6.62214151 +-5.69590145 +22.80361437 +9.47641390 +2.25214024 +-0.19403065 +3.05386205 +12.91756406 +135.15381317 +-9.93292065 +-3.73311129 +10.67039500 +9.60945072 +-0.03566872 +21.97944941 +6.70251772 +74.60284853 +-5.99090678 +0.21877973 +-1.19909174 +1.37424965 From a38fade4830b4651777c5042ed5c7d8e8168ff69 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Nov 2023 01:35:49 -0500 Subject: [PATCH 03/11] whitespace fixes --- doc/src/Bibliography.rst | 2 +- doc/src/compute_slcsa_atom.rst | 4 +- doc/src/compute_sna_atom.rst | 6 +- src/EXTRA-COMPUTE/compute_slcsa_atom.cpp | 192 +++++++------- src/EXTRA-COMPUTE/compute_slcsa_atom.h | 16 +- src/ML-SNAP/compute_sna_atom.cpp | 314 +++++++++++------------ src/ML-SNAP/compute_sna_atom.h | 4 +- 7 files changed, 269 insertions(+), 269 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index 523e5dd6ca..94fd1a5bbf 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -564,7 +564,7 @@ Bibliography **(Lafourcade et al, 2023)** Lafourcade, P. and Maillet, J.-B. and Denoual, C. and Duval, E. and Allera, A. and Goryaeva, A. M. and Marinica, M.-C., `Comp. Mat. Science, 230, 112534 (2023) `_ - + **(Lamoureux and Roux)** G.\ Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003) diff --git a/doc/src/compute_slcsa_atom.rst b/doc/src/compute_slcsa_atom.rst index d0410bf3a6..9ebf3d1578 100644 --- a/doc/src/compute_slcsa_atom.rst +++ b/doc/src/compute_slcsa_atom.rst @@ -39,7 +39,7 @@ The first step of the SL-CSA tool consists in performing a dimension reduction o .. math:: \mathbf{x}^i = \mathbf{C}^T_\mathrm{LDA} \cdot (\mathbf{B}^i - \mu^\mathbf{B}_\mathrm{db}) - + where :math:`\mathbf{C}^T_\mathrm{LDA} \in \mathbb{R}^{D \times d}` is the reduction coefficients matrix of the LDA model read in file *lda_file*, :math:`\mathbf{B}^i \in \mathbb{R}^{D}` is the bispectrum of atom :math:`i` and :math:`\mu^\mathbf{B}_\mathrm{db} \in \mathbb{R}^{D}` is the average descriptor of the entire database. The latter is computed from the average descriptors of each crystal structure read from the file *mean_descriptors_file*. The new projected descriptor with dimension :math:`d=C-1` allows for a good separation of different crystal structures fingerprints in the latent space. @@ -49,7 +49,7 @@ Once the dimension reduction step is performed by means of LDA, the new descript .. math:: \mathbf{s}^i = \mathbf{b}_\mathrm{LR} + \mathbf{D}_\mathrm{LR} \cdot {\mathbf{x}^i}^T - + with :math:`\mathbf{b}_\mathrm{LR} \in \mathbb{R}^C` and :math:`\mathbf{D}_\mathrm{LR} \in \mathbb{R}^{C \times d}` the bias vector and decision matrix of the LR model after training both read in files *lr_fil1* and *lr_file2* respectively. Finally, a probability vector :math:`\mathbf{p}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d \rightarrow \mathbb{R}^C` is defined as: diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index a813b1ba06..2b12c96bf5 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -89,9 +89,9 @@ Syntax *nnn* value = number of considered nearest neighbors to compute the bispectrum over a target specific number of neighbors (only implemented for compute sna/atom) *wmode* value = weight function for finding optimal cutoff to match the target number of neighbors (required if nnn used, only implemented for compute sna/atom) *0* = heavyside weight function - *1* = hyperbolic tangent weight function + *1* = hyperbolic tangent weight function *delta* value = transition interval centered at cutoff distance for hyperbolic tangent weight function (ignored if wmode=0, required if wmode=1, only implemented for compute sna/atom) - + Examples """""""" @@ -598,7 +598,7 @@ Related commands """""""""""""""" :doc:`pair_style snap ` -:doc:`compute slcsa/atom ` +:doc:`compute slcsa/atom ` Default """"""" diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp index 46a0a69e44..70bc5442a1 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp @@ -55,7 +55,7 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : { // command : compute c1 all slcsa/atom jmax nclasses parameters_file.dat // example : compute c1 all slcsa/atom 8 4 slcsa_parameters.dat - // example : compute c1 all slcsa/atom 8 4 database_mean_descriptor.dat lda_scalings.dat lr_decision.dat lr_bias.dat mahalanobis_data.dat c_b1[*] + // example : compute c1 all slcsa/atom 8 4 database_mean_descriptor.dat lda_scalings.dat lr_decision.dat lr_bias.dat mahalanobis_data.dat c_b1[*] // Steps : // 1. bs=bs-xbar // 2. dred=coefs_lda*bs @@ -75,14 +75,14 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : // vector with 1 row x nclasses cols if (narg != 11) error->all(FLERR, "Illegal compute slcsa/atom command; wrong numer of arguments"); - + int twojmax = utils::inumeric(FLERR, arg[3], false, lmp); if (twojmax < 0) error->all(FLERR, "Illegal compute slcsa/atom command: twojmax should be a non-negative integer"); ncomps = compute_ncomps(twojmax); - + nclasses = utils::inumeric(FLERR, arg[4], false, lmp); if (nclasses < 2) error->all(FLERR, "Illegal compute slcsa/atom command: nclasses should be strictly greater than 1"); - + database_mean_descriptor_file = arg[5]; lda_scalings_file = arg[6]; lr_decision_file = arg[7]; @@ -94,22 +94,22 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : std::cout << " file lr decision : " << lr_decision_file << std::endl; std::cout << " file lr bias : " << lr_bias_file << std::endl; std::cout << " file maha stats : " << maha_file << std::endl; - + int expand = 0; char **earg; int nvalues = utils::expand_args(FLERR, narg - 10, &arg[10], 1, earg, lmp); if (earg != &arg[10]) expand = 1; arg = earg; - + ArgInfo argi(arg[0]); value_t val; val.id = ""; - val.val.c = nullptr; + val.val.c = nullptr; val.which = argi.get_type(); val.argindex = argi.get_index1(); val.id = argi.get_name(); if ((val.which == ArgInfo::FIX) || (val.which == ArgInfo::VARIABLE) || (val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) - error->all(FLERR, "Invalid compute slcsa/atom argument: {}", arg[0]); + error->all(FLERR, "Invalid compute slcsa/atom argument: {}", arg[0]); // if wildcard expansion occurred, free earg memory from exapnd_args() @@ -117,7 +117,7 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : for (int i = 0; i < nvalues; i++) delete[] earg[i]; memory->sfree(earg); } - + val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) error->all(FLERR,"Compute ID {} for fix slcsa/atom does not exist", val.id); if (val.val.c->peratom_flag == 0) @@ -136,58 +136,58 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : memory->create(maha_thresholds, nclasses, "slcsa/atom:maha_thresholds"); memory->create(icov_list, nclasses, nclasses-1, nclasses-1, "slcsa/atom:icov_list"); memory->create(mean_projected_descriptors, nclasses, nclasses-1, "slcsa/atom:mean_projected_descriptors"); - + if (comm->me == 0) { - + if (strcmp(database_mean_descriptor_file,"NULL") == 0) { error->one(FLERR,"Cannot open database mean descriptor file {}: ", database_mean_descriptor_file, utils::getsyserror()); } else { PotentialFileReader reader(lmp,database_mean_descriptor_file, "database mean descriptor file"); int nread=0; while (nreadone(FLERR,"Cannot open database linear discriminant analysis scalings file {}: ", lda_scalings_file, utils::getsyserror()); + error->one(FLERR,"Cannot open database linear discriminant analysis scalings file {}: ", lda_scalings_file, utils::getsyserror()); } else { PotentialFileReader reader(lmp,lda_scalings_file, "lda scalings file"); int nread=0; while (nreadone(FLERR,"Cannot open logistic regression decision file {}: ", lr_decision_file, utils::getsyserror()); + error->one(FLERR,"Cannot open logistic regression decision file {}: ", lr_decision_file, utils::getsyserror()); } else { PotentialFileReader reader(lmp,lr_decision_file, "lr decision file"); int nread=0; while (nreadone(FLERR,"Cannot open logistic regression bias file {}: ", lr_bias_file, utils::getsyserror()); + error->one(FLERR,"Cannot open logistic regression bias file {}: ", lr_bias_file, utils::getsyserror()); } else { PotentialFileReader reader(lmp,lr_bias_file, "lr bias file"); auto values = reader.next_values(nclasses); lr_bias[0]=values.next_double(); lr_bias[1]=values.next_double(); lr_bias[2]=values.next_double(); - lr_bias[3]=values.next_double(); + lr_bias[3]=values.next_double(); } if (strcmp(maha_file,"NULL") == 0) { @@ -198,32 +198,32 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : auto values = reader.next_values(nvalues); for(int i=0;idestroy(full_descriptor); memory->destroy(projected_descriptor); memory->destroy(scores); - memory->destroy(probas); + memory->destroy(probas); } /* ---------------------------------------------------------------------- */ @@ -279,7 +279,7 @@ void ComputeSLCSAAtom::compute_peratom() invoked_peratom = update->ntimestep; // grow per-atom if necessary - + if (atom->nmax > nmax) { memory->destroy(classification); nmax = atom->nmax; @@ -290,7 +290,7 @@ void ComputeSLCSAAtom::compute_peratom() int *mask = atom->mask; int nlocal = atom->nlocal; double **compute_array; - + if (descriptorval.which == ArgInfo::COMPUTE) { if (!(descriptorval.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { descriptorval.val.c->compute_peratom(); @@ -300,80 +300,80 @@ void ComputeSLCSAAtom::compute_peratom() } memory->create(full_descriptor, ncomps, "slcsa/atom:local descriptor"); - memory->create(projected_descriptor, nclasses-1, "slcsa/atom:reduced descriptor"); - memory->create(scores, nclasses, "slcsa/atom:probas"); - memory->create(probas, nclasses, "slcsa/atom:probas"); + memory->create(projected_descriptor, nclasses-1, "slcsa/atom:reduced descriptor"); + memory->create(scores, nclasses, "slcsa/atom:probas"); + memory->create(probas, nclasses, "slcsa/atom:probas"); memory->create(prodright, nclasses-1, "slcsa/atom:prodright"); - memory->create(dmaha, nclasses, "slcsa/atom:prodright"); - + memory->create(dmaha, nclasses, "slcsa/atom:prodright"); + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { for (int j = 0; j < ncomps; j++) { - full_descriptor[j] = compute_array[i][j]; - } + full_descriptor[j] = compute_array[i][j]; + } // Here comes the LDA + LR process // 1st step : Retrieve mean database descriptor for (int j = 0; j < ncomps; j++) { - full_descriptor[j] -= database_mean_descriptor[j]; + full_descriptor[j] -= database_mean_descriptor[j]; } // 2nd step : Matrix multiplication to go from ncompsx1 -> (nclasses-1)*1 for (int j = 0; j < nclasses-1; j++) { - projected_descriptor[j] = 0.; - for (int k = 0; k < ncomps; k++) { - projected_descriptor[j] += full_descriptor[k]*lda_scalings[k][j]; - } - } - // 3rd step : Matrix multiplication + projected_descriptor[j] = 0.; + for (int k = 0; k < ncomps; k++) { + projected_descriptor[j] += full_descriptor[k]*lda_scalings[k][j]; + } + } + // 3rd step : Matrix multiplication for (int j = 0; j < nclasses; j++) { - scores[j] = lr_bias[j]; - for (int k = 0; k < nclasses-1; k++) { - scores[j] += lr_decision[j][k] * projected_descriptor[k]; - } - } + scores[j] = lr_bias[j]; + for (int k = 0; k < nclasses-1; k++) { + scores[j] += lr_decision[j][k] * projected_descriptor[k]; + } + } // 4th step : Matrix multiplication double sumexpscores=0.; for (int j = 0; j < nclasses; j++) sumexpscores += exp(scores[j]); for (int j = 0; j < nclasses; j++) { - probas[j] = exp(scores[j])/sumexpscores; + probas[j] = exp(scores[j])/sumexpscores; } - + classification[i][nclasses]=argmax(probas,nclasses); // 5th step : Mahalanobis distance for (int j = 0; j < nclasses; j++) { - prodright[0]=0.; - prodright[1]=0.; - prodright[2]=0.; - for (int k = 0; k < nclasses-1; k++) { - for (int l = 0; l < nclasses-1; l++) { - prodright[k] += (icov_list[j][k][l] * (projected_descriptor[k]-mean_projected_descriptors[j][k])); - } - } - double prodleft=0.; - for (int k = 0; k < nclasses-1; k++) { - prodleft += (prodright[k]*(projected_descriptor[k]-mean_projected_descriptors[j][k])); - } - classification[i][j]=sqrt(prodleft); + prodright[0]=0.; + prodright[1]=0.; + prodright[2]=0.; + for (int k = 0; k < nclasses-1; k++) { + for (int l = 0; l < nclasses-1; l++) { + prodright[k] += (icov_list[j][k][l] * (projected_descriptor[k]-mean_projected_descriptors[j][k])); + } + } + double prodleft=0.; + for (int k = 0; k < nclasses-1; k++) { + prodleft += (prodright[k]*(projected_descriptor[k]-mean_projected_descriptors[j][k])); + } + classification[i][j]=sqrt(prodleft); } // 6th step : Sanity check int locclass=classification[i][nclasses]; - + if (classification[i][locclass]>maha_thresholds[locclass]){ - classification[i][nclasses]=-1.; + classification[i][nclasses]=-1.; } - + } else { for (int j = 0; j < ncols; j++) { - classification[i][j] = -1.; - } + classification[i][j] = -1.; + } } } memory->destroy(full_descriptor); memory->destroy(projected_descriptor); memory->destroy(scores); - memory->destroy(probas); + memory->destroy(probas); memory->destroy(prodright); - + } int ComputeSLCSAAtom::compute_ncomps(int twojmax) @@ -387,7 +387,7 @@ int ComputeSLCSAAtom::compute_ncomps(int twojmax) for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) if (j >= j1) ncount++; - + return ncount; } diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.h b/src/EXTRA-COMPUTE/compute_slcsa_atom.h index 257277afed..41b64d5b22 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.h +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.h @@ -60,20 +60,20 @@ class ComputeSLCSAAtom : public Compute { const char *lr_decision_file; const char *lr_bias_file; const char *covmat_file; - const char *maha_file; + const char *maha_file; class NeighList *list; - + // LDA dimension reduction double **lda_scalings; - double *database_mean_descriptor; + double *database_mean_descriptor; // LR classification double *lr_bias; double **lr_decision; - + // Mahalanobis distance calculation - double ***icov_list; - double **mean_projected_descriptors; + double ***icov_list; + double **mean_projected_descriptors; double *maha_thresholds; // Per-atom local arrays @@ -83,10 +83,10 @@ class ComputeSLCSAAtom : public Compute { double *probas; double *prodright; double *dmaha; - + // Output array double **classification; - + }; } // namespace LAMMPS_NS diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index f1bd6ffc23..753751690d 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -132,7 +132,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); delta = utils::numeric(FLERR, arg[iarg + 1], false, lmp); if (delta < 1.0e-3) error->all(FLERR, "Illegal compute compute {} command", style); - iarg += 2; + iarg += 2; } else if (strcmp(arg[iarg], "chem") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style); chemflag = 1; @@ -187,7 +187,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : FLERR, "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword", style); - + snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, nelements, switchinnerflag); @@ -202,7 +202,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : nmax = 0; sna = nullptr; - + } /* ---------------------------------------------------------------------- */ @@ -254,7 +254,7 @@ void ComputeSNAAtom::init_list(int /*id*/, NeighList *ptr) void ComputeSNAAtom::compute_peratom() { invoked_peratom = update->ntimestep; - + // grow sna array if necessary if (atom->nmax > nmax) { @@ -298,161 +298,161 @@ void ComputeSNAAtom::compute_peratom() // ############################################################################## // // ##### Start of section for computing bispectrum on nnn nearest neighbors ##### // - // ############################################################################## // + // ############################################################################## // if (nearest_neighbors_mode == true) { - // ##### 1) : consider full neighbor list in rlist - memory->create(distsq, jnum, "snann/atom:distsq"); - memory->create(rlist, jnum, 3, "snann/atom:rlist"); - - int ncount = 0; - for (int jj = 0; jj < jnum; jj++) { - int j = jlist[jj]; - j &= NEIGHMASK; - int jtype = type[j]; + // ##### 1) : consider full neighbor list in rlist + memory->create(distsq, jnum, "snann/atom:distsq"); + memory->create(rlist, jnum, 3, "snann/atom:rlist"); - const double delx = xtmp - x[j][0]; - const double dely = ytmp - x[j][1]; - const double delz = ztmp - x[j][2]; - const double rsq = delx * delx + dely * dely + delz * delz; + int ncount = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + int jtype = type[j]; - if (rsq < rcutsq) { - distsq[ncount] = rsq; - rlist[ncount][0] = delx; - rlist[ncount][1] = dely; - rlist[ncount][2] = delz; - ncount++; - } - } + const double delx = xtmp - x[j][0]; + const double dely = ytmp - x[j][1]; + const double delz = ztmp - x[j][2]; + const double rsq = delx * delx + dely * dely + delz * delz; - // ##### 2) : compute optimal cutoff such that sum weights S_target = nnn - double S_target=1.*nnn; - double rc_start=0.1; - double rc_max=sqrt(rcutsq); - double tol=1.e-8; - double * sol_dich = dichotomie(S_target, rc_start, rc_max, tol, distsq, ncount, wmode, delta); - memory->destroy(distsq); - - // ##### 3) : assign that optimal cutoff radius to bispectrum context using rcsol - double rcsol = (sol_dich[0]+sol_dich[1])/2.; - memory->destroy(sol_dich); - snaptr->grow_rij(ncount); - - int ninside = 0; - for (int jj = 0; jj < ncount; jj++) { - int j = jlist[jj]; - j &= NEIGHMASK; - - const double rsq = rlist[jj][0]*rlist[jj][0]+rlist[jj][1]*rlist[jj][1]+rlist[jj][2]*rlist[jj][2]; - int jtype = type[j]; - int jelem = 0; - if (chemflag) - jelem = map[jtype]; - - if (rsq < rcsol*rcsol) { - snaptr->rij[ninside][0] = rlist[jj][0];//rijmax; - snaptr->rij[ninside][1] = rlist[jj][1];//rijmax; - snaptr->rij[ninside][2] = rlist[jj][2];//rijmax; - snaptr->inside[ninside] = j; - snaptr->wj[ninside] = 1.; - snaptr->rcutij[ninside] = rcsol; - - if (switchinnerflag) { - snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); - snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); - } - if (chemflag) snaptr->element[ninside] = jelem; - ninside++; - } - } + if (rsq < rcutsq) { + distsq[ncount] = rsq; + rlist[ncount][0] = delx; + rlist[ncount][1] = dely; + rlist[ncount][2] = delz; + ncount++; + } + } - memory->destroy(rlist); + // ##### 2) : compute optimal cutoff such that sum weights S_target = nnn + double S_target=1.*nnn; + double rc_start=0.1; + double rc_max=sqrt(rcutsq); + double tol=1.e-8; + double * sol_dich = dichotomie(S_target, rc_start, rc_max, tol, distsq, ncount, wmode, delta); + memory->destroy(distsq); - // ############################################################################ // - // ##### End of section for computing bispectrum on nnn nearest neighbors ##### // - // ############################################################################ // - snaptr->compute_ui(ninside, ielem); - snaptr->compute_zi(); - snaptr->compute_bi(ielem); - - for (int icoeff = 0; icoeff < ncoeff; icoeff++) - sna[i][icoeff] = snaptr->blist[icoeff]; - if (quadraticflag) { - int ncount = ncoeff; - for (int icoeff = 0; icoeff < ncoeff; icoeff++) { - double bi = snaptr->blist[icoeff]; + // ##### 3) : assign that optimal cutoff radius to bispectrum context using rcsol + double rcsol = (sol_dich[0]+sol_dich[1])/2.; + memory->destroy(sol_dich); + snaptr->grow_rij(ncount); - // diagonal element of quadratic matrix + int ninside = 0; + for (int jj = 0; jj < ncount; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; - sna[i][ncount++] = 0.5*bi*bi; + const double rsq = rlist[jj][0]*rlist[jj][0]+rlist[jj][1]*rlist[jj][1]+rlist[jj][2]*rlist[jj][2]; + int jtype = type[j]; + int jelem = 0; + if (chemflag) + jelem = map[jtype]; - // upper-triangular elements of quadratic matrix + if (rsq < rcsol*rcsol) { + snaptr->rij[ninside][0] = rlist[jj][0];//rijmax; + snaptr->rij[ninside][1] = rlist[jj][1];//rijmax; + snaptr->rij[ninside][2] = rlist[jj][2];//rijmax; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = 1.; + snaptr->rcutij[ninside] = rcsol; - for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) - sna[i][ncount++] = bi*snaptr->blist[jcoeff]; - } - } - - } else { - // ensure rij, inside, and typej are of size jnum + if (switchinnerflag) { + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); + } + if (chemflag) snaptr->element[ninside] = jelem; + ninside++; + } + } - snaptr->grow_rij(jnum); + memory->destroy(rlist); - // rij[][3] = displacements between atom I and those neighbors - // inside = indices of neighbors of I within cutoff - // typej = types of neighbors of I within cutoff + // ############################################################################ // + // ##### End of section for computing bispectrum on nnn nearest neighbors ##### // + // ############################################################################ // + snaptr->compute_ui(ninside, ielem); + snaptr->compute_zi(); + snaptr->compute_bi(ielem); - int ninside = 0; - for (int jj = 0; jj < jnum; jj++) { - int j = jlist[jj]; - j &= NEIGHMASK; + for (int icoeff = 0; icoeff < ncoeff; icoeff++) + sna[i][icoeff] = snaptr->blist[icoeff]; + if (quadraticflag) { + int ncount = ncoeff; + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + double bi = snaptr->blist[icoeff]; - const double delx = xtmp - x[j][0]; - const double dely = ytmp - x[j][1]; - const double delz = ztmp - x[j][2]; - const double rsq = delx*delx + dely*dely + delz*delz; - int jtype = type[j]; - int jelem = 0; - if (chemflag) - jelem = map[jtype]; - if (rsq < cutsq[itype][jtype] && rsq>1e-20) { - snaptr->rij[ninside][0] = delx; - snaptr->rij[ninside][1] = dely; - snaptr->rij[ninside][2] = delz; - snaptr->inside[ninside] = j; - snaptr->wj[ninside] = wjelem[jtype]; - snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; - if (switchinnerflag) { - snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); - snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); - } - if (chemflag) snaptr->element[ninside] = jelem; - ninside++; - } - } - snaptr->compute_ui(ninside, ielem); - snaptr->compute_zi(); - snaptr->compute_bi(ielem); - - for (int icoeff = 0; icoeff < ncoeff; icoeff++) - sna[i][icoeff] = snaptr->blist[icoeff]; - if (quadraticflag) { - int ncount = ncoeff; - for (int icoeff = 0; icoeff < ncoeff; icoeff++) { - double bi = snaptr->blist[icoeff]; + // diagonal element of quadratic matrix - // diagonal element of quadratic matrix + sna[i][ncount++] = 0.5*bi*bi; - sna[i][ncount++] = 0.5*bi*bi; + // upper-triangular elements of quadratic matrix - // upper-triangular elements of quadratic matrix + for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) + sna[i][ncount++] = bi*snaptr->blist[jcoeff]; + } + } + + } else { + // ensure rij, inside, and typej are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // typej = types of neighbors of I within cutoff + + int ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + + const double delx = xtmp - x[j][0]; + const double dely = ytmp - x[j][1]; + const double delz = ztmp - x[j][2]; + const double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + int jelem = 0; + if (chemflag) + jelem = map[jtype]; + if (rsq < cutsq[itype][jtype] && rsq>1e-20) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jtype]; + snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; + if (switchinnerflag) { + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); + } + if (chemflag) snaptr->element[ninside] = jelem; + ninside++; + } + } + snaptr->compute_ui(ninside, ielem); + snaptr->compute_zi(); + snaptr->compute_bi(ielem); + + for (int icoeff = 0; icoeff < ncoeff; icoeff++) + sna[i][icoeff] = snaptr->blist[icoeff]; + if (quadraticflag) { + int ncount = ncoeff; + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + double bi = snaptr->blist[icoeff]; + + // diagonal element of quadratic matrix + + sna[i][ncount++] = 0.5*bi*bi; + + // upper-triangular elements of quadratic matrix + + for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) + sna[i][ncount++] = bi*snaptr->blist[jcoeff]; + } + } - for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) - sna[i][ncount++] = bi*snaptr->blist[jcoeff]; - } - } - } - + } else { for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) sna[i][icoeff] = 0.0; @@ -583,7 +583,7 @@ void ComputeSNAAtom::select3(int k, int n, double *arr, int *iarr, double **arr3 double * ComputeSNAAtom::weights(double * rsq, double rcut, int ncounts) { - double * w=nullptr; + double * w=nullptr; memory->destroy(w); memory->create(w, ncounts, "snann:gauss_weights"); double rloc=0.; @@ -591,9 +591,9 @@ double * ComputeSNAAtom::weights(double * rsq, double rcut, int ncounts) { rloc = sqrt(rsq[i]); if (rloc > rcut){ - w[i]=0.; + w[i]=0.; } else { - w[i]=1.; + w[i]=1.; } } return w; @@ -601,11 +601,11 @@ double * ComputeSNAAtom::weights(double * rsq, double rcut, int ncounts) double * ComputeSNAAtom::tanh_weights(double * rsq, double rcut, double delta, int ncounts) { - double * w=nullptr; + double * w=nullptr; memory->destroy(w); memory->create(w, ncounts, "snann:gauss_weights"); double rloc=0.; - + for (int i=0; idestroy(www); + memory->destroy(www); } else if (weightmode == 1) { double * www = tanh_weights(rsq, rcut, delta, ncounts); S_sol = sum_weights(rsq, www, ncounts); @@ -658,19 +658,19 @@ double * ComputeSNAAtom::dichotomie(double S_target, double a, double b, double double f_ra = get_target_rcut(S_target, rsq, a, ncounts, weightmode, delta); double f_rm = get_target_rcut(S_target, rsq, m, ncounts, weightmode, delta); if (f_rm == 0.) - { - sol[0]=m; - sol[1]=m; - return sol; - } + { + sol[0]=m; + sol[1]=m; + return sol; + } else if (f_rm*f_ra > 0.) - { - a = m; - } + { + a = m; + } else - { - b = m; - } + { + b = m; + } cnt+=1; } while ( d > e ); sol[0]=a; diff --git a/src/ML-SNAP/compute_sna_atom.h b/src/ML-SNAP/compute_sna_atom.h index 0deab63a3b..2283865431 100644 --- a/src/ML-SNAP/compute_sna_atom.h +++ b/src/ML-SNAP/compute_sna_atom.h @@ -40,11 +40,11 @@ class ComputeSNAAtom : public Compute { void select3(int, int, double *, int *, double **); double * weights(double *, double, int); - double * tanh_weights(double *, double, double, int); + double * tanh_weights(double *, double, double, int); double sum_weights(double *, double *, int); double get_target_rcut(double, double *, double, int, int, double); double * dichotomie(double, double, double, double, double *, int, int, double); - + private: int nmax; int ncoeff; From d39cd265aefac9ab1af2de3d24ecec78503c4187 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Nov 2023 02:11:18 -0500 Subject: [PATCH 04/11] make citations consistent --- doc/src/Bibliography.rst | 4 ++-- doc/src/compute_slcsa_atom.rst | 5 +++-- doc/src/compute_sna_atom.rst | 5 +++-- 3 files changed, 8 insertions(+), 6 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index 94fd1a5bbf..4ed8e73dfe 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -562,8 +562,8 @@ Bibliography **(Kumar)** Kumar and Skinner, J. Phys. Chem. B, 112, 8311 (2008) -**(Lafourcade et al, 2023)** - Lafourcade, P. and Maillet, J.-B. and Denoual, C. and Duval, E. and Allera, A. and Goryaeva, A. M. and Marinica, M.-C., `Comp. Mat. Science, 230, 112534 (2023) `_ +**(Lafourcade)** + Lafourcade, Maillet, Denoual, Duval, Allera, Goryaeva, and Marinica, `Comp. Mat. Science, 230, 112534 (2023) `_ **(Lamoureux and Roux)** G.\ Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003) diff --git a/doc/src/compute_slcsa_atom.rst b/doc/src/compute_slcsa_atom.rst index 9ebf3d1578..38ac2efa85 100644 --- a/doc/src/compute_slcsa_atom.rst +++ b/doc/src/compute_slcsa_atom.rst @@ -93,6 +93,7 @@ none ---------- -.. _Lafourcade2023: +.. _Lafourcade2023_1: -**(Lafourcade)** Lafourcade, Maillet, Denoual, Duval, Allera, Goryaeva, Marinica, Comp. Mat. Science, XXX, XXX, (2023). +**(Lafourcade)** Lafourcade, Maillet, Denoual, Duval, Allera, Goryaeva, and Marinica, +`Comp. Mat. Science, 230, 112534 (2023) `_ diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 2b12c96bf5..b667e8b161 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -639,6 +639,7 @@ of Angular Momentum, World Scientific, Singapore (1987). **(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam, Phys Rev B, 104, 035120, (2021) -.. _Lafourcade2023: +.. _Lafourcade2023_2: -**(Lafourcade)** Lafourcade, P. and Maillet, J.-B. and Denoual, C. and Duval, E. and Allera, A. and Goryaeva, A. M. and Marinica, M.-C., `Comp. Mat. Science, 230, 112534 (2023) `_ +**(Lafourcade)** Lafourcade, Maillet, Denoual, Duval, Allera, Goryaeva, and Marinica, +`Comp. Mat. Science, 230, 112534 (2023) `_ From 918cddfb90c1caa3b1765e10ec79f3391311b870 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Nov 2023 02:11:44 -0500 Subject: [PATCH 05/11] reformat to conform to LAMMPS writing style --- doc/src/compute_slcsa_atom.rst | 93 ++++++++++++++++++++++++++++------ doc/src/compute_sna_atom.rst | 19 ++++++- 2 files changed, 96 insertions(+), 16 deletions(-) diff --git a/doc/src/compute_slcsa_atom.rst b/doc/src/compute_slcsa_atom.rst index 38ac2efa85..6b2708c4d9 100644 --- a/doc/src/compute_slcsa_atom.rst +++ b/doc/src/compute_slcsa_atom.rst @@ -16,7 +16,7 @@ Syntax * nclasses = number of crystal structures used in the database for the classifier SL-CSA * db_mean_descriptor_file = file name of file containing the database mean descriptor * lda_file = file name of file containing the linear discriminant analysis matrix for dimension reduction -* lr_decision_file = file name of file containing the scalings matrix for logistic regression classification +* lr_decision_file = file name of file containing the scaling matrix for logistic regression classification * lr_bias_file = file name of file containing the bias vector for logistic regression classification * maha_file = file name of file containing for each crystal structure: the Mahalanobis distance threshold for sanity check purposes, the average reduced descriptor and the inverse of the corresponding covariance matrix * c_ID[*] = compute ID of previously required *compute sna/atom* command @@ -32,54 +32,117 @@ Examples Description """"""""""" -Define a computation that performs the Supervised Learning Crystal Structure Analysis (SL-CSA) from :ref:`(Lafourcade) ` for each atom in the group. The SL-CSA tool takes as an input a per-atom descriptor (bispectrum) that is computed through the *compute sna/atom* command and then proceeds to a dimension reduction step followed by a logistic regression in order to assign a probable crystal structure to each atom in the group. The SL-CSA tool is pre-trained on a database containing :math:`C` distinct crystal structures from which a crystal structure classifier is derived and a tutorial to build such a tool is available at `SL-CSA `_. +.. versionadded:: TBD -The first step of the SL-CSA tool consists in performing a dimension reduction of the per-atom descriptor :math:`\mathbf{B}^i \in \mathbb{R}^{D}` through the Linear Discriminant Analysis (LDA) method, leading to a new projected descriptor :math:`\mathbf{x}^i=\mathrm{P}_\mathrm{LDA}(\mathbf{B}^i):\mathbb{R}^D \rightarrow \mathbb{R}^{d=C-1}`: +Define a computation that performs the Supervised Learning Crystal +Structure Analysis (SL-CSA) from :ref:`(Lafourcade) ` +for each atom in the group. The SL-CSA tool takes as an input a per-atom +descriptor (bispectrum) that is computed through the *compute sna/atom* +command and then proceeds to a dimension reduction step followed by a +logistic regression in order to assign a probable crystal structure to +each atom in the group. The SL-CSA tool is pre-trained on a database +containing :math:`C` distinct crystal structures from which a crystal +structure classifier is derived and a tutorial to build such a tool is +available at `SL-CSA `_. + +The first step of the SL-CSA tool consists in performing a dimension +reduction of the per-atom descriptor :math:`\mathbf{B}^i \in +\mathbb{R}^{D}` through the Linear Discriminant Analysis (LDA) method, +leading to a new projected descriptor +:math:`\mathbf{x}^i=\mathrm{P}_\mathrm{LDA}(\mathbf{B}^i):\mathbb{R}^D +\rightarrow \mathbb{R}^{d=C-1}`: .. math:: \mathbf{x}^i = \mathbf{C}^T_\mathrm{LDA} \cdot (\mathbf{B}^i - \mu^\mathbf{B}_\mathrm{db}) -where :math:`\mathbf{C}^T_\mathrm{LDA} \in \mathbb{R}^{D \times d}` is the reduction coefficients matrix of the LDA model read in file *lda_file*, :math:`\mathbf{B}^i \in \mathbb{R}^{D}` is the bispectrum of atom :math:`i` and :math:`\mu^\mathbf{B}_\mathrm{db} \in \mathbb{R}^{D}` is the average descriptor of the entire database. The latter is computed from the average descriptors of each crystal structure read from the file *mean_descriptors_file*. +where :math:`\mathbf{C}^T_\mathrm{LDA} \in \mathbb{R}^{D \times d}` is +the reduction coefficients matrix of the LDA model read in file +*lda_file*, :math:`\mathbf{B}^i \in \mathbb{R}^{D}` is the bispectrum of +atom :math:`i` and :math:`\mu^\mathbf{B}_\mathrm{db} \in \mathbb{R}^{D}` +is the average descriptor of the entire database. The latter is computed +from the average descriptors of each crystal structure read from the +file *mean_descriptors_file*. -The new projected descriptor with dimension :math:`d=C-1` allows for a good separation of different crystal structures fingerprints in the latent space. +The new projected descriptor with dimension :math:`d=C-1` allows for a +good separation of different crystal structures fingerprints in the +latent space. -Once the dimension reduction step is performed by means of LDA, the new descriptor :math:`\mathbf{x}^i \in \mathbb{R}^{d=C-1}` is taken as an input for performing a multinomial logistic regression (LR) which provides a score vector :math:`\mathbf{s}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d \rightarrow \mathbb{R}^C` defined as: +Once the dimension reduction step is performed by means of LDA, the new +descriptor :math:`\mathbf{x}^i \in \mathbb{R}^{d=C-1}` is taken as an +input for performing a multinomial logistic regression (LR) which +provides a score vector +:math:`\mathbf{s}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d +\rightarrow \mathbb{R}^C` defined as: .. math:: \mathbf{s}^i = \mathbf{b}_\mathrm{LR} + \mathbf{D}_\mathrm{LR} \cdot {\mathbf{x}^i}^T -with :math:`\mathbf{b}_\mathrm{LR} \in \mathbb{R}^C` and :math:`\mathbf{D}_\mathrm{LR} \in \mathbb{R}^{C \times d}` the bias vector and decision matrix of the LR model after training both read in files *lr_fil1* and *lr_file2* respectively. +with :math:`\mathbf{b}_\mathrm{LR} \in \mathbb{R}^C` and +:math:`\mathbf{D}_\mathrm{LR} \in \mathbb{R}^{C \times d}` the bias +vector and decision matrix of the LR model after training both read in +files *lr_fil1* and *lr_file2* respectively. -Finally, a probability vector :math:`\mathbf{p}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d \rightarrow \mathbb{R}^C` is defined as: +Finally, a probability vector +:math:`\mathbf{p}^i=\mathrm{P}_\mathrm{LR}(\mathbf{x}^i):\mathbb{R}^d +\rightarrow \mathbb{R}^C` is defined as: .. math:: \mathbf{p}^i = \frac{\mathrm{exp}(\mathbf{s}^i)}{\sum\limits_{j} \mathrm{exp}(s^i_j) } -from which the crystal structure assigned to each atom with descriptor :math:`\mathbf{B}^i` and projected descriptor :math:`\mathbf{x}^i` is computed as the *argmax* of the probability vector :math:`\mathbf{p}^i`. Since the logistic regression step systematically attributes a crystal structure to each atom, a sanity check is needed to avoid misclassification. To this end, a per-atom Mahalanobis distance to each crystal structure *CS* present in the database is computed: +from which the crystal structure assigned to each atom with descriptor +:math:`\mathbf{B}^i` and projected descriptor :math:`\mathbf{x}^i` is +computed as the *argmax* of the probability vector +:math:`\mathbf{p}^i`. Since the logistic regression step systematically +attributes a crystal structure to each atom, a sanity check is needed to +avoid misclassification. To this end, a per-atom Mahalanobis distance to +each crystal structure *CS* present in the database is computed: .. math:: d_\mathrm{Mahalanobis}^{i \rightarrow \mathrm{CS}} = \sqrt{(\mathbf{x}^i - \mathbf{\mu}^\mathbf{x}_\mathrm{CS})^\mathrm{T} \cdot \mathbf{\Sigma}^{-1}_\mathrm{CS} \cdot (\mathbf{x}^i - \mathbf{\mu}^\mathbf{x}_\mathrm{CS}) } -where :math:`\mathbf{\mu}^\mathbf{x}_\mathrm{CS} \in \mathbb{R}^{d}` is the average projected descriptor of crystal structure *CS* in the database and where :math:`\mathbf{\Sigma}_\mathrm{CS} \in \mathbb{R}^{d \times d}` is the corresponding covariance matrix. Finally, if the Mahalanobis distance to crystal structure *CS* for atom *i* is greater than the pre-determined threshold, no crystal structure is assigned to atom *i*. The Mahalanobis distance thresholds are read in file *maha_file* while the covariance matrices are read in file *covmat_file*. +where :math:`\mathbf{\mu}^\mathbf{x}_\mathrm{CS} \in \mathbb{R}^{d}` is +the average projected descriptor of crystal structure *CS* in the +database and where :math:`\mathbf{\Sigma}_\mathrm{CS} \in \mathbb{R}^{d +\times d}` is the corresponding covariance matrix. Finally, if the +Mahalanobis distance to crystal structure *CS* for atom *i* is greater +than the pre-determined threshold, no crystal structure is assigned to +atom *i*. The Mahalanobis distance thresholds are read in file +*maha_file* while the covariance matrices are read in file +*covmat_file*. -The `SL-CSA `_ framework provides an automatic computation of the different matrices and thresholds required for a proper classification and writes down all the required files for calling the *compute slcsa/atom* command. +The `SL-CSA `_ framework provides +an automatic computation of the different matrices and thresholds +required for a proper classification and writes down all the required +files for calling the *compute slcsa/atom* command. -The *compute slcsa/atom* command requires that the *compute sna/atom* command is called before as it takes the resulting per-atom bispectrum as an input. In addition, it is crucial that the value *twojmax* is set to the same value of the value *twojmax* used in the *compute sna/atom* command, as well as that the value *nclasses* is set to the number of crystal structures used in the database to train the SL-CSA tool. +The *compute slcsa/atom* command requires that the :doc:`compute +sna/atom ` command is called before as it takes the +resulting per-atom bispectrum as an input. In addition, it is crucial +that the value *twojmax* is set to the same value of the value *twojmax* +used in the *compute sna/atom* command, as well as that the value +*nclasses* is set to the number of crystal structures used in the +database to train the SL-CSA tool. Output info """"""""""" -By default, this compute computes the Mahalanobis distances to the different crystal structures present in the database in addition to assigning a crystal structure for each atom as a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. +By default, this compute computes the Mahalanobis distances to the +different crystal structures present in the database in addition to +assigning a crystal structure for each atom as a per-atom vector, which +can be accessed by any command that uses per-atom values from a compute +as input. See the :doc:`Howto output ` page for an +overview of LAMMPS output options. Restrictions """""""""""" -This compute is part of the EXTRA-COMPUTE package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This compute is part of the EXTRA-COMPUTE package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index b667e8b161..179c362dc6 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -444,7 +444,24 @@ requires that *bikflag=1*. The rerun script can use a :doc:`special_bonds ` command that includes all pairs in the neighbor list. -The keyword *nnn* allows for the calculation of the bispectrum over a specific target number of neighbors. This option is only implemented for the compute *sna/atom*\ . An optimal cutoff radius for defining the neighborhood of the central atom is calculated by means of a dichotomy algorithm. This iterative process allows to assign weights to neighboring atoms in order to match the total sum of weights with the target number of neighbors. Depending on the radial weight function used in that process, the cutoff radius can fluctuate a lot in the presence of thermal noise. Therefore, in addition to the *nnn* keyword, the keyword *wmode* allows to choose whether a Heavyside (*wmode* = 0) function or a Hyperbolic tangent function (*wmode* = 1) should be used. If the Heavyside function is used, the cutoff radius exactly matches the distance between the central atom an its *nnn*'th neighbor. However, in the case of the hyperbolic tangent function, the dichotomy algorithm allows to span the weights over a distance *delta* in order to reduce fluctuations in the resulting local atomic environment fingerprint. The detailed formalism is given in the paper by Lafourcade et al. :ref:`(Lafourcade) `. +The keyword *nnn* allows for the calculation of the bispectrum over a +specific target number of neighbors. This option is only implemented for +the compute *sna/atom*\ . An optimal cutoff radius for defining the +neighborhood of the central atom is calculated by means of a dichotomy +algorithm. This iterative process allows to assign weights to +neighboring atoms in order to match the total sum of weights with the +target number of neighbors. Depending on the radial weight function +used in that process, the cutoff radius can fluctuate a lot in the +presence of thermal noise. Therefore, in addition to the *nnn* keyword, +the keyword *wmode* allows to choose whether a Heaviside (*wmode* = 0) +function or a Hyperbolic tangent function (*wmode* = 1) should be used. +If the Heaviside function is used, the cutoff radius exactly matches the +distance between the central atom an its *nnn*'th neighbor. However, in +the case of the hyperbolic tangent function, the dichotomy algorithm +allows to span the weights over a distance *delta* in order to reduce +fluctuations in the resulting local atomic environment fingerprint. The +detailed formalism is given in the paper by Lafourcade et +al. :ref:`(Lafourcade) `. ---------- From fe418bbe77441e605b56274b93b453146572f347 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Nov 2023 02:11:54 -0500 Subject: [PATCH 06/11] spelling --- doc/utils/sphinx-config/false_positives.txt | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 75589e3115..9a99bb7718 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -79,6 +79,7 @@ Alessandro Alexey ali aliceblue +Allera Allinger allocatable allocator @@ -719,6 +720,7 @@ dem Dendrimer dendritic Denniston +Denoual dephase dephasing dequidt @@ -860,6 +862,7 @@ Dunweg Dupend Dupont dUs +Duval dV dvector dVx @@ -1297,6 +1300,7 @@ Gonzalez-Melchor googlemail googletest Gordan +Goryaeva Goudeau GPa GPL @@ -1383,6 +1387,7 @@ hcp hdnnp HDNNP Hearn +Heaviside heatconduction heatflow Hebbeker @@ -1846,6 +1851,7 @@ lbl LBtype lcbop ld +lda ldfftw ldg lebedeva @@ -1967,6 +1973,7 @@ lossy Lozovik lps lpsapi +lr lrt lsfftw ltbbmalloc @@ -2008,7 +2015,10 @@ magelec Maginn magneton magnetons +maha +Mahalanobis Mahoney +Maillet mainboard mainboards makefile @@ -2187,6 +2197,7 @@ mintcream Mintmire Miron mis +misclassification Mises Mishin Mishra @@ -2295,6 +2306,7 @@ multicomponent multicore multielectron multinode +multinomial multiphysics Multipole multiscale @@ -2386,6 +2398,7 @@ Nbtypes Nbytes nc Nc +nclasses nchunk Nchunk ncoeff @@ -3346,6 +3359,7 @@ Skylake slateblue slategray slater +slcsa Slepoy Sliozberg sLL From 368ea39816cf1ee01039f3b389d6888f12438325 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Nov 2023 02:12:23 -0500 Subject: [PATCH 07/11] fully integrate additions into distribution --- doc/src/Commands_compute.rst | 1 + doc/src/compute.rst | 1 + src/.gitignore | 2 ++ 3 files changed, 4 insertions(+) diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index dbd6b58ce7..3f32fb8ed1 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -121,6 +121,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`reduce/region ` * :doc:`rigid/local ` * :doc:`saed ` + * :doc:`slcsa/atom ` * :doc:`slice ` * :doc:`smd/contact/radius ` * :doc:`smd/damage ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 6737203618..b258f986b7 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -285,6 +285,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`reduce/region ` - same as compute reduce, within a region * :doc:`rigid/local ` - extract rigid body attributes * :doc:`saed ` - electron diffraction intensity on a mesh of reciprocal lattice nodes +* :doc:`slcsa/atom ` - perform Supervised Learning Crystal Structure Analysis (SL-CSA) * :doc:`slice ` - extract values from global vector or array * :doc:`smd/contact/radius ` - contact radius for Smooth Mach Dynamics * :doc:`smd/damage ` - damage status of SPH particles in Smooth Mach Dynamics diff --git a/src/.gitignore b/src/.gitignore index 3ee771e139..5c6891c35e 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -631,6 +631,8 @@ /compute_ptm_atom.h /compute_rigid_local.cpp /compute_rigid_local.h +/compute_slcsa_atom.cpp +/compute_slcsa_atom.h /compute_smd_triangle_vertices.cpp /compute_smd_triangle_vertices.h /compute_spec_atom.cpp From 26d067133797d7472d20ed255f58f203c81cacb1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 12 Dec 2023 22:30:15 -0500 Subject: [PATCH 08/11] update compute slcsa example to better align with LAMMPS conventions and move to more appropriate folder --- .../sna_nnn_slcsa}/Zr_2.eam.fs | 0 .../sna_nnn_slcsa/data.zr_cell} | 0 .../sna_nnn_slcsa/dir.inputs/Zr.potential | 0 .../sna_nnn_slcsa/dir.slcsa/lda_scalings.dat | 0 .../sna_nnn_slcsa/dir.slcsa/lr_bias.dat | 0 .../sna_nnn_slcsa/dir.slcsa/lr_decision.dat | 0 .../dir.slcsa/mahalanobis_file.dat | 0 .../dir.slcsa/mean_descriptor.dat | 0 examples/PACKAGES/sna_nnn_slcsa/in.slcsa | 57 ++++++++ .../sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 | 137 ++++++++++++++++++ .../sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 | 137 ++++++++++++++++++ .../sna_nnn_slcsa/dir.inputs/in_lammps_npt | 61 -------- 12 files changed, 331 insertions(+), 61 deletions(-) rename examples/{sna_nnn_slcsa/dir.inputs => PACKAGES/sna_nnn_slcsa}/Zr_2.eam.fs (100%) rename examples/{sna_nnn_slcsa/dir.inputs/Zr_cell.lmp => PACKAGES/sna_nnn_slcsa/data.zr_cell} (100%) rename examples/{ => PACKAGES}/sna_nnn_slcsa/dir.inputs/Zr.potential (100%) rename examples/{ => PACKAGES}/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat (100%) rename examples/{ => PACKAGES}/sna_nnn_slcsa/dir.slcsa/lr_bias.dat (100%) rename examples/{ => PACKAGES}/sna_nnn_slcsa/dir.slcsa/lr_decision.dat (100%) rename examples/{ => PACKAGES}/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat (100%) rename examples/{ => PACKAGES}/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat (100%) create mode 100644 examples/PACKAGES/sna_nnn_slcsa/in.slcsa create mode 100644 examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 create mode 100644 examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 delete mode 100644 examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs b/examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs similarity index 100% rename from examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs rename to examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp b/examples/PACKAGES/sna_nnn_slcsa/data.zr_cell similarity index 100% rename from examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp rename to examples/PACKAGES/sna_nnn_slcsa/data.zr_cell diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr.potential b/examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential similarity index 100% rename from examples/sna_nnn_slcsa/dir.inputs/Zr.potential rename to examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat similarity index 100% rename from examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat similarity index 100% rename from examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_decision.dat similarity index 100% rename from examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_decision.dat diff --git a/examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat similarity index 100% rename from examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat diff --git a/examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat similarity index 100% rename from examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat diff --git a/examples/PACKAGES/sna_nnn_slcsa/in.slcsa b/examples/PACKAGES/sna_nnn_slcsa/in.slcsa new file mode 100644 index 0000000000..9e65afefda --- /dev/null +++ b/examples/PACKAGES/sna_nnn_slcsa/in.slcsa @@ -0,0 +1,57 @@ +variable trequis equal 750.0 +variable prequis_low equal 0.0 +variable prequis_high equal 25.0e4 +variable equilSteps equal 200 +variable runSteps equal 2000 +variable freqdump equal 200 +variable pstime equal step*dt +variable sxx equal 1.e-4*pxx +variable syy equal 1.e-4*pyy +variable szz equal 1.e-4*pzz +variable sxy equal 1.e-4*pxy +variable sxz equal 1.e-4*pxz +variable syz equal 1.e-4*pyz +variable TK equal temp +variable PE equal pe +variable KE equal ke +variable V equal vol + +dimension 3 +boundary p p p +units metal +atom_style atomic +read_data data.zr_cell +replicate 1 5 5 + +change_box all triclinic + +pair_style hybrid/overlay zero 9.0 eam/fs +pair_coeff * * zero +pair_coeff * * eam/fs Zr_2.eam.fs Zr + +timestep 0.002 + +thermo 50 +thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz + +# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat + +velocity all create ${trequis} 42345 dist gaussian + +# 1st step : compute the bispectrum on 24 nearest neighbors +compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25 + +# 2nd step : perform dimension reduction + logistic regression +compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] + +#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*] + +# for testing only. in production use dump as shown above +compute max_slcsa all reduce max c_slcsa[*] +compute min_slcsa all reduce min c_slcsa[*] +thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*] + +#fix 1 all nvt temp ${trequis} ${trequis} 0.100 +fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 + +run ${equilSteps} diff --git a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 new file mode 100644 index 0000000000..38b1f11251 --- /dev/null +++ b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 @@ -0,0 +1,137 @@ +LAMMPS (21 Nov 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable trequis equal 750.0 +variable prequis_low equal 0.0 +variable prequis_high equal 25.0e4 +variable equilSteps equal 200 +variable runSteps equal 2000 +variable freqdump equal 200 +variable pstime equal step*dt +variable sxx equal 1.e-4*pxx +variable syy equal 1.e-4*pyy +variable szz equal 1.e-4*pzz +variable sxy equal 1.e-4*pxy +variable sxz equal 1.e-4*pxz +variable syz equal 1.e-4*pyz +variable TK equal temp +variable PE equal pe +variable KE equal ke +variable V equal vol + +dimension 3 +boundary p p p +units metal +atom_style atomic +read_data data.zr_cell +Reading data file ... + orthogonal box = (0 0 0) to (19.374 33.556752 30.846) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 864 atoms + read_data CPU = 0.002 seconds +replicate 1 5 5 +Replication is creating a 1x5x5 = 25 times larger system... + orthogonal box = (0 0 0) to (19.374 167.78376 154.23) + 1 by 1 by 1 MPI processor grid + 21600 atoms + replicate CPU = 0.001 seconds + +change_box all triclinic +Changing box ... + triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0) + +pair_style hybrid/overlay zero 9.0 eam/fs +pair_coeff * * zero +pair_coeff * * eam/fs Zr_2.eam.fs Zr + +timestep 0.002 + +thermo 50 +thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz + +# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat + +velocity all create ${trequis} 42345 dist gaussian +velocity all create 750 42345 dist gaussian + +# 1st step : compute the bispectrum on 24 nearest neighbors +compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25 + +# 2nd step : perform dimension reduction + logistic regression +compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] + +#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*] + +# for testing only. in production use dump as shown above +compute max_slcsa all reduce max c_slcsa[*] +compute min_slcsa all reduce min c_slcsa[*] +thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*] + +#fix 1 all nvt temp ${trequis} ${trequis} 0.100 +fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 +fix 1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 +fix 1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0 +fix 1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0 +fix 1 all npt temp 750 750 0.100 tri 0 0 1.0 + +run ${equilSteps} +run 200 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 31 29 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard + (2) pair eam/fs, perpetual, trim from (1) + attributes: half, newton on, cut 9.6 + pair build: trim + stencil: none + bin: none + (3) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 31.9 | 31.9 | 31.9 Mbytes + Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5] + 0 -139689.93 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2 + 50 -138733.53 1165.0291 417.29048 8.2778907 18.221432 3.019507 113.65218 2 5.2735872 10.834132 0.042702874 108.2674 2 + 100 -138821.33 1442.648 516.7281 8.3357676 17.470311 2.7073063 113.39999 2 6.145345 12.307441 0.034372881 108.61824 2 + 150 -138607.9 1435.9634 514.33383 8.3817341 17.984657 2.892662 113.40287 2 5.3635301 10.064171 0.030283213 107.5829 2 + 200 -138494.56 1560.9093 559.08699 8.5615388 18.429835 2.8130845 114.31517 2 5.4711815 11.113891 0.074490923 107.87418 2 +Loop time of 36.3263 on 1 procs for 200 steps with 21600 atoms + +Performance: 0.951 ns/day, 25.227 hours/ns, 5.506 timesteps/s, 118.922 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.012 | 9.012 | 9.012 | 0.0 | 24.81 +Neigh | 0.67881 | 0.67881 | 0.67881 | 0.0 | 1.87 +Comm | 0.045066 | 0.045066 | 0.045066 | 0.0 | 0.12 +Output | 26.422 | 26.422 | 26.422 | 0.0 | 72.74 +Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.41 +Other | | 0.02121 | | | 0.06 + +Nlocal: 21600 ave 21600 max 21600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 36652 ave 36652 max 36652 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.5961e+06 ave 2.5961e+06 max 2.5961e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 5.19109e+06 ave 5.19109e+06 max 5.19109e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5191091 +Ave neighs/atom = 240.32829 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:00:43 diff --git a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 new file mode 100644 index 0000000000..bda7ee0f39 --- /dev/null +++ b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 @@ -0,0 +1,137 @@ +LAMMPS (21 Nov 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable trequis equal 750.0 +variable prequis_low equal 0.0 +variable prequis_high equal 25.0e4 +variable equilSteps equal 200 +variable runSteps equal 2000 +variable freqdump equal 200 +variable pstime equal step*dt +variable sxx equal 1.e-4*pxx +variable syy equal 1.e-4*pyy +variable szz equal 1.e-4*pzz +variable sxy equal 1.e-4*pxy +variable sxz equal 1.e-4*pxz +variable syz equal 1.e-4*pyz +variable TK equal temp +variable PE equal pe +variable KE equal ke +variable V equal vol + +dimension 3 +boundary p p p +units metal +atom_style atomic +read_data data.zr_cell +Reading data file ... + orthogonal box = (0 0 0) to (19.374 33.556752 30.846) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms + read_data CPU = 0.002 seconds +replicate 1 5 5 +Replication is creating a 1x5x5 = 25 times larger system... + orthogonal box = (0 0 0) to (19.374 167.78376 154.23) + 1 by 2 by 2 MPI processor grid + 21600 atoms + replicate CPU = 0.001 seconds + +change_box all triclinic +Changing box ... + triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0) + +pair_style hybrid/overlay zero 9.0 eam/fs +pair_coeff * * zero +pair_coeff * * eam/fs Zr_2.eam.fs Zr + +timestep 0.002 + +thermo 50 +thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz + +# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat + +velocity all create ${trequis} 42345 dist gaussian +velocity all create 750 42345 dist gaussian + +# 1st step : compute the bispectrum on 24 nearest neighbors +compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25 + +# 2nd step : perform dimension reduction + logistic regression +compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] + +#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*] + +# for testing only. in production use dump as shown above +compute max_slcsa all reduce max c_slcsa[*] +compute min_slcsa all reduce min c_slcsa[*] +thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*] + +#fix 1 all nvt temp ${trequis} ${trequis} 0.100 +fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 +fix 1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 +fix 1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0 +fix 1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0 +fix 1 all npt temp 750 750 0.100 tri 0 0 1.0 + +run ${equilSteps} +run 200 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 31 29 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard + (2) pair eam/fs, perpetual, trim from (1) + attributes: half, newton on, cut 9.6 + pair build: trim + stencil: none + bin: none + (3) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.45 | 11.64 Mbytes + Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5] + 0 -139689.93 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2 + 50 -138733.53 1165.0291 417.29048 8.2778907 18.221432 3.019507 113.65218 2 5.2735872 10.834132 0.042702874 108.2674 2 + 100 -138821.33 1442.648 516.7281 8.3357676 17.470311 2.7073063 113.39999 2 6.145345 12.307441 0.034372881 108.61824 2 + 150 -138607.9 1435.9634 514.33383 8.3817341 17.984657 2.892662 113.40287 2 5.3635301 10.064171 0.030283213 107.5829 2 + 200 -138494.56 1560.9093 559.08699 8.5615388 18.429835 2.8130845 114.31517 2 5.4711815 11.113891 0.074490923 107.87418 2 +Loop time of 9.89929 on 4 procs for 200 steps with 21600 atoms + +Performance: 3.491 ns/day, 6.875 hours/ns, 20.203 timesteps/s, 436.395 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.61 | 2.618 | 2.622 | 0.3 | 26.45 +Neigh | 0.19338 | 0.19618 | 0.19967 | 0.5 | 1.98 +Comm | 0.051086 | 0.055818 | 0.065206 | 2.4 | 0.56 +Output | 6.9725 | 6.9725 | 6.9725 | 0.0 | 70.43 +Modify | 0.04635 | 0.046617 | 0.046825 | 0.1 | 0.47 +Other | | 0.01018 | | | 0.10 + +Nlocal: 5400 ave 5431 max 5376 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 12889.2 ave 12909 max 12847 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 649026 ave 652559 max 642783 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +FullNghs: 1.29777e+06 ave 1.30656e+06 max 1.29086e+06 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 5191084 +Ave neighs/atom = 240.32796 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt b/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt deleted file mode 100644 index c325e0572f..0000000000 --- a/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt +++ /dev/null @@ -1,61 +0,0 @@ -variable trequis equal 750.0 -variable prequis_low equal 0.0 -variable prequis_high equal 25.0e4 -variable equilSteps equal 2000 -variable runSteps equal 20000 -variable freqdump equal 200 -variable pstime equal step*dt -variable sxx equal 1.e-4*pxx -variable syy equal 1.e-4*pyy -variable szz equal 1.e-4*pzz -variable sxy equal 1.e-4*pxy -variable sxz equal 1.e-4*pxz -variable syz equal 1.e-4*pyz -variable TK equal temp -variable PE equal pe -variable KE equal ke -variable V equal vol - -dimension 3 -boundary p p p -units metal -atom_style atomic -read_data dir.inputs/Zr_cell.lmp -replicate 1 10 10 - -#neighbor 0.0 bin -# neigh_modify delay 0 every 1 check no - -change_box all triclinic - -include dir.inputs/Zr.potential - -timestep 2.0e-3 - -thermo 1000 -thermo_style custom step pe ke temp pxx pyy pzz pxy pyz pxz - -fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat - -velocity all create ${trequis} 42345 dist gaussian - -# 1st step : compute the bispectrum on 24 nearest neighbors -compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25 - -# 2nd step : perform dimension reduction + logistic regression -compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] - -dump d1 all custom ${freqdump} dir.dumps/slcsa_demo.*.dump id x y z c_slcsa[*] - -#fix 1 all nvt temp ${trequis} ${trequis} 0.100 -fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0 - -run ${equilSteps} - -unfix 1 -#fix 1 all nvt temp ${trequis} ${trequis} 0.100 -fix 1 all npt temp ${trequis} ${trequis} 0.100 aniso ${prequis_high} ${prequis_high} 1.0 - -run ${runSteps} - -unfix 1 \ No newline at end of file From 29cf0120618e0dde7fd1ca8d42844fb5c6b524d2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 12 Dec 2023 23:28:09 -0500 Subject: [PATCH 09/11] re-use existing potential file, fix screen/log output, plug memory leaks --- examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs | 6006 ----------------- examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs | 1 + .../sna_nnn_slcsa/dir.inputs/Zr.potential | 3 - examples/PACKAGES/sna_nnn_slcsa/in.slcsa | 2 +- .../sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 | 83 +- .../sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 | 95 +- src/EXTRA-COMPUTE/compute_slcsa_atom.cpp | 288 +- src/EXTRA-COMPUTE/compute_slcsa_atom.h | 2 +- 8 files changed, 283 insertions(+), 6197 deletions(-) delete mode 100644 examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs create mode 120000 examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs delete mode 100644 examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential diff --git a/examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs b/examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs deleted file mode 100644 index 47d50eea90..0000000000 --- a/examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs +++ /dev/null @@ -1,6006 +0,0 @@ -Sourse: Potential #2 from [M.I. Mendelev and G.J. Ackland, Phil. Mag. Letters 87, 349-359 (2007).] -Contact information: mikhail.mendelev@gmail.com -Tuesday, Feb 24, 2009 The potential was taken from v3_5_hcp (in C:\SIMULATION.MD\Zr\Results\v3_5) -1 Zr -10000 5.00000000000000E-0002 10000 7.60000000000000E-0004 7.60000000000000E+0000 -40 9.12240000000000E+0001 3.22029900000000E+0000 hcp -0 -2.23606797749979E-0001 -3.16227766016838E-0001 -3.87298334620742E-0001 -4.47213595499958E-0001 --5.00000000000000E-0001 -5.47722557505166E-0001 -5.91607978309962E-0001 -6.32455532033676E-0001 -6.70820393249937E-0001 --7.07106781186548E-0001 -7.41619848709566E-0001 -7.74596669241483E-0001 -8.06225774829855E-0001 -8.36660026534076E-0001 --8.66025403784439E-0001 -8.94427190999916E-0001 -9.21954445729289E-0001 -9.48683298050514E-0001 -9.74679434480896E-0001 --1.00000000000000E+0000 -1.02469507659596E+0000 -1.04880884817015E+0000 -1.07238052947636E+0000 -1.09544511501033E+0000 --1.11803398874989E+0000 -1.14017542509914E+0000 -1.16189500386223E+0000 -1.18321595661992E+0000 -1.20415945787923E+0000 --1.22474487139159E+0000 -1.24498995979887E+0000 -1.26491106406735E+0000 -1.28452325786651E+0000 -1.30384048104053E+0000 --1.32287565553230E+0000 -1.34164078649987E+0000 -1.36014705087354E+0000 -1.37840487520902E+0000 -1.39642400437689E+0000 --1.41421356237310E+0000 -1.43178210632764E+0000 -1.44913767461894E+0000 -1.46628782986152E+0000 -1.48323969741913E+0000 --1.50000000000000E+0000 -1.51657508881031E+0000 -1.53297097167559E+0000 -1.54919333848297E+0000 -1.56524758424985E+0000 --1.58113883008419E+0000 -1.59687194226713E+0000 -1.61245154965971E+0000 -1.62788205960997E+0000 -1.64316767251550E+0000 --1.65831239517770E+0000 -1.67332005306815E+0000 -1.68819430161341E+0000 -1.70293863659264E+0000 -1.71755640373177E+0000 --1.73205080756888E+0000 -1.74642491965730E+0000 -1.76068168616590E+0000 -1.77482393492988E+0000 -1.78885438199983E+0000 --1.80277563773199E+0000 -1.81659021245849E+0000 -1.83030052177231E+0000 -1.84390889145858E+0000 -1.85741756210067E+0000 --1.87082869338697E+0000 -1.88414436814168E+0000 -1.89736659610103E+0000 -1.91049731745428E+0000 -1.92353840616713E+0000 --1.93649167310371E+0000 -1.94935886896179E+0000 -1.96214168703486E+0000 -1.97484176581315E+0000 -1.98746069143518E+0000 --2.00000000000000E+0000 -2.01246117974981E+0000 -2.02484567313166E+0000 -2.03715487874634E+0000 -2.04939015319192E+0000 --2.06155281280883E+0000 -2.07364413533277E+0000 -2.08566536146142E+0000 -2.09761769634030E+0000 -2.10950231097290E+0000 --2.12132034355964E+0000 -2.13307290077015E+0000 -2.14476105895272E+0000 -2.15638586528478E+0000 -2.16794833886788E+0000 --2.17944947177034E+0000 -2.19089023002066E+0000 -2.20227155455452E+0000 -2.21359436211787E+0000 -2.22485954612870E+0000 --2.23606797749979E+0000 -2.24722050542442E+0000 -2.25831795812724E+0000 -2.26936114358204E+0000 -2.28035085019828E+0000 --2.29128784747792E+0000 -2.30217288664427E+0000 -2.31300670124408E+0000 -2.32379000772445E+0000 -2.33452350598575E+0000 --2.34520787991171E+0000 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1.70329136963429E-0008 1.47513481656412E-0008 1.27053995319858E-0008 - 1.08785670082381E-0008 9.25490132741344E-0009 7.81901038543281E-0009 6.55606487735346E-0009 5.45180392691020E-0009 - 4.49254070921713E-0009 3.66516806652169E-0009 2.95716411683005E-0009 2.35659785529261E-0009 1.85213474819201E-0009 - 1.43304231938749E-0009 1.08919572908469E-0009 8.11083344778362E-0010 5.89812304222458E-0010 4.17114070291669E-0010 - 2.85349977579572E-0010 1.87516770595818E-0010 1.17252133412875E-0010 6.88402106163626E-0011 3.72171194148893E-0011 - 1.79764527601180E-0011 7.37477333181816E-0012 2.33709823949355E-0012 4.62374292984783E-0013 2.89436940290008E-0014 diff --git a/examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs b/examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs new file mode 120000 index 0000000000..f8b779307d --- /dev/null +++ b/examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs @@ -0,0 +1 @@ +../../../potentials/Zr_mm.eam.fs \ No newline at end of file diff --git a/examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential b/examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential deleted file mode 100644 index ea87e0e5ca..0000000000 --- a/examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential +++ /dev/null @@ -1,3 +0,0 @@ -pair_style hybrid/overlay zero 9.0 eam/fs -pair_coeff * * zero -pair_coeff * * eam/fs dir.inputs/Zr_2.eam.fs Zr \ No newline at end of file diff --git a/examples/PACKAGES/sna_nnn_slcsa/in.slcsa b/examples/PACKAGES/sna_nnn_slcsa/in.slcsa index 9e65afefda..31a8189da3 100644 --- a/examples/PACKAGES/sna_nnn_slcsa/in.slcsa +++ b/examples/PACKAGES/sna_nnn_slcsa/in.slcsa @@ -27,7 +27,7 @@ change_box all triclinic pair_style hybrid/overlay zero 9.0 eam/fs pair_coeff * * zero -pair_coeff * * eam/fs Zr_2.eam.fs Zr +pair_coeff * * eam/fs Zr_mm.eam.fs Zr timestep 0.002 diff --git a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 index 38b1f11251..58c2f40684 100644 --- a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 +++ b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 @@ -43,7 +43,8 @@ Changing box ... pair_style hybrid/overlay zero 9.0 eam/fs pair_coeff * * zero -pair_coeff * * eam/fs Zr_2.eam.fs Zr +pair_coeff * * eam/fs Zr_mm.eam.fs Zr +Reading eam/fs potential file Zr_mm.eam.fs with DATE: 2007-06-11 timestep 0.002 @@ -60,6 +61,48 @@ compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 # 2nd step : perform dimension reduction + logistic regression compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] +Files used: + database mean descriptor: dir.slcsa/mean_descriptor.dat + lda scalings : dir.slcsa/lda_scalings.dat + lr decision : dir.slcsa/lr_decision.dat + lr bias : dir.slcsa/lr_bias.dat + maha stats : dir.slcsa/mahalanobis_file.dat +For class 0 maha threshold = 5.054 + mean B: + -23.8329 + 4.6638 + 3.9805 + icov: + 1.1377 0.1077 -0.0171 + 0.1077 0.8846 -0.2577 + -0.0171 -0.2577 0.6783 +For class 1 maha threshold = 5.234 + mean B: + -21.2853 + -6.1583 + 1.7948 + icov: + 1.7124 0.0341 0.1966 + 0.0341 0.6453 0.288 + 0.1966 0.288 1.8991 +For class 2 maha threshold = 5.036 + mean B: + -23.1593 + 1.3059 + -5.7549 + icov: + 0.7496 -0.0806 -0.1101 + -0.0806 1.1178 0.1667 + -0.1101 0.1667 0.6711 +For class 3 maha threshold = 7.994 + mean B: + 68.1971 + 0.1604 + -0.0067 + icov: + 0.9663 -0.1846 0.6622 + -0.1846 8.2371 0.9841 + 0.6622 0.9841 5.9601 #dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*] @@ -101,37 +144,37 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 31.9 | 31.9 | 31.9 Mbytes Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5] - 0 -139689.93 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2 - 50 -138733.53 1165.0291 417.29048 8.2778907 18.221432 3.019507 113.65218 2 5.2735872 10.834132 0.042702874 108.2674 2 - 100 -138821.33 1442.648 516.7281 8.3357676 17.470311 2.7073063 113.39999 2 6.145345 12.307441 0.034372881 108.61824 2 - 150 -138607.9 1435.9634 514.33383 8.3817341 17.984657 2.892662 113.40287 2 5.3635301 10.064171 0.030283213 107.5829 2 - 200 -138494.56 1560.9093 559.08699 8.5615388 18.429835 2.8130845 114.31517 2 5.4711815 11.113891 0.074490923 107.87418 2 -Loop time of 36.3263 on 1 procs for 200 steps with 21600 atoms + 0 -143297.23 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2 + 50 -142154.08 1007.7164 360.9442 8.8091564 19.23244 4.2093382 113.87959 2 5.0327148 9.6817454 0.02610585 106.71863 2 + 100 -142365.33 1406.6559 503.83647 8.6272189 17.908949 2.9294666 113.75167 2 6.2058895 11.913521 0.033775944 108.66893 2 + 150 -142188.18 1432.0075 512.91691 8.6441961 18.176321 2.9277374 114.27958 2 5.5899425 10.521867 0.014919473 108.14526 2 + 200 -142000.4 1481.7247 530.72462 8.5895692 18.65646 3.1725758 114.55015 2 5.5955774 10.776385 0.061469343 108.35384 2 +Loop time of 36.3759 on 1 procs for 200 steps with 21600 atoms -Performance: 0.951 ns/day, 25.227 hours/ns, 5.506 timesteps/s, 118.922 katom-step/s +Performance: 0.950 ns/day, 25.261 hours/ns, 5.498 timesteps/s, 118.760 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.012 | 9.012 | 9.012 | 0.0 | 24.81 -Neigh | 0.67881 | 0.67881 | 0.67881 | 0.0 | 1.87 -Comm | 0.045066 | 0.045066 | 0.045066 | 0.0 | 0.12 -Output | 26.422 | 26.422 | 26.422 | 0.0 | 72.74 -Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.41 -Other | | 0.02121 | | | 0.06 +Pair | 9.0837 | 9.0837 | 9.0837 | 0.0 | 24.97 +Neigh | 0.52896 | 0.52896 | 0.52896 | 0.0 | 1.45 +Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 0.12 +Output | 26.548 | 26.548 | 26.548 | 0.0 | 72.98 +Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.41 +Other | | 0.02088 | | | 0.06 Nlocal: 21600 ave 21600 max 21600 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 36652 ave 36652 max 36652 min +Nghost: 36674 ave 36674 max 36674 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.5961e+06 ave 2.5961e+06 max 2.5961e+06 min +Neighs: 2.61729e+06 ave 2.61729e+06 max 2.61729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 5.19109e+06 ave 5.19109e+06 max 5.19109e+06 min +FullNghs: 5.24007e+06 ave 5.24007e+06 max 5.24007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 5191091 -Ave neighs/atom = 240.32829 -Neighbor list builds = 5 +Total # of neighbors = 5240069 +Ave neighs/atom = 242.59579 +Neighbor list builds = 4 Dangerous builds = 0 Total wall time: 0:00:43 diff --git a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 index bda7ee0f39..6436eabe2b 100644 --- a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 +++ b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 @@ -43,7 +43,8 @@ Changing box ... pair_style hybrid/overlay zero 9.0 eam/fs pair_coeff * * zero -pair_coeff * * eam/fs Zr_2.eam.fs Zr +pair_coeff * * eam/fs Zr_mm.eam.fs Zr +Reading eam/fs potential file Zr_mm.eam.fs with DATE: 2007-06-11 timestep 0.002 @@ -60,6 +61,48 @@ compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 # 2nd step : perform dimension reduction + logistic regression compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*] +Files used: + database mean descriptor: dir.slcsa/mean_descriptor.dat + lda scalings : dir.slcsa/lda_scalings.dat + lr decision : dir.slcsa/lr_decision.dat + lr bias : dir.slcsa/lr_bias.dat + maha stats : dir.slcsa/mahalanobis_file.dat +For class 0 maha threshold = 5.054 + mean B: + -23.8329 + 4.6638 + 3.9805 + icov: + 1.1377 0.1077 -0.0171 + 0.1077 0.8846 -0.2577 + -0.0171 -0.2577 0.6783 +For class 1 maha threshold = 5.234 + mean B: + -21.2853 + -6.1583 + 1.7948 + icov: + 1.7124 0.0341 0.1966 + 0.0341 0.6453 0.288 + 0.1966 0.288 1.8991 +For class 2 maha threshold = 5.036 + mean B: + -23.1593 + 1.3059 + -5.7549 + icov: + 0.7496 -0.0806 -0.1101 + -0.0806 1.1178 0.1667 + -0.1101 0.1667 0.6711 +For class 3 maha threshold = 7.994 + mean B: + 68.1971 + 0.1604 + -0.0067 + icov: + 0.9663 -0.1846 0.6622 + -0.1846 8.2371 0.9841 + 0.6622 0.9841 5.9601 #dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*] @@ -101,37 +144,37 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.45 | 11.64 Mbytes Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5] - 0 -139689.93 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2 - 50 -138733.53 1165.0291 417.29048 8.2778907 18.221432 3.019507 113.65218 2 5.2735872 10.834132 0.042702874 108.2674 2 - 100 -138821.33 1442.648 516.7281 8.3357676 17.470311 2.7073063 113.39999 2 6.145345 12.307441 0.034372881 108.61824 2 - 150 -138607.9 1435.9634 514.33383 8.3817341 17.984657 2.892662 113.40287 2 5.3635301 10.064171 0.030283213 107.5829 2 - 200 -138494.56 1560.9093 559.08699 8.5615388 18.429835 2.8130845 114.31517 2 5.4711815 11.113891 0.074490923 107.87418 2 -Loop time of 9.89929 on 4 procs for 200 steps with 21600 atoms + 0 -143297.23 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2 + 50 -142154.08 1007.7164 360.9442 8.8091564 19.23244 4.2093382 113.87959 2 5.0327148 9.6817454 0.02610585 106.71863 2 + 100 -142365.33 1406.6559 503.83647 8.6272189 17.908949 2.9294666 113.75167 2 6.2058895 11.913521 0.033775944 108.66893 2 + 150 -142188.18 1432.0075 512.91691 8.6441961 18.176321 2.9277374 114.27958 2 5.5899425 10.521867 0.014919473 108.14526 2 + 200 -142000.4 1481.7247 530.72462 8.5895692 18.65646 3.1725758 114.55015 2 5.5955774 10.776385 0.061469343 108.35384 2 +Loop time of 9.81677 on 4 procs for 200 steps with 21600 atoms -Performance: 3.491 ns/day, 6.875 hours/ns, 20.203 timesteps/s, 436.395 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 3.521 ns/day, 6.817 hours/ns, 20.373 timesteps/s, 440.063 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.61 | 2.618 | 2.622 | 0.3 | 26.45 -Neigh | 0.19338 | 0.19618 | 0.19967 | 0.5 | 1.98 -Comm | 0.051086 | 0.055818 | 0.065206 | 2.4 | 0.56 -Output | 6.9725 | 6.9725 | 6.9725 | 0.0 | 70.43 -Modify | 0.04635 | 0.046617 | 0.046825 | 0.1 | 0.47 -Other | | 0.01018 | | | 0.10 +Pair | 2.6508 | 2.6589 | 2.6698 | 0.5 | 27.09 +Neigh | 0.1516 | 0.15276 | 0.15406 | 0.3 | 1.56 +Comm | 0.047132 | 0.058969 | 0.066095 | 3.2 | 0.60 +Output | 6.8886 | 6.8886 | 6.8886 | 0.0 | 70.17 +Modify | 0.046437 | 0.04661 | 0.046825 | 0.1 | 0.47 +Other | | 0.01091 | | | 0.11 -Nlocal: 5400 ave 5431 max 5376 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 12889.2 ave 12909 max 12847 min -Histogram: 1 0 0 0 0 0 0 0 1 2 -Neighs: 649026 ave 652559 max 642783 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -FullNghs: 1.29777e+06 ave 1.30656e+06 max 1.29086e+06 min -Histogram: 1 1 0 0 0 0 1 0 0 1 +Nlocal: 5400 ave 5416 max 5393 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 12902.8 ave 12911 max 12888 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 654322 ave 655602 max 650912 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +FullNghs: 1.31002e+06 ave 1.31507e+06 max 1.30683e+06 min +Histogram: 1 1 0 1 0 0 0 0 0 1 -Total # of neighbors = 5191084 -Ave neighs/atom = 240.32796 -Neighbor list builds = 5 +Total # of neighbors = 5240065 +Ave neighs/atom = 242.5956 +Neighbor list builds = 4 Dangerous builds = 0 Total wall time: 0:00:11 diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp index 70bc5442a1..1cc11d4fb2 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp @@ -38,20 +38,25 @@ using namespace LAMMPS_NS; static const char cite_compute_slcsa_atom_c[] = - "compute slcsa/atom command: doi:10.1088/0965-0393/21/5/055020\n\n" - "@Article{Lafourcade2023,\n" - " author = {P. Lafourcade and J.-B. Maillet and C. Denoual and E. Duval and A. Allera and A. M. Goryaeva and M.-C. Marinica},\n" - " title = {Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning},\n" - " journal = {Computational Materials Science},\n" - " year = 2023,\n" - " volume = XX,\n" - " pages = {XXXXXX}\n" - "}\n\n"; + "compute slcsa/atom command: doi:10.1088/0965-0393/21/5/055020\n\n" + "@Article{Lafourcade2023,\n" + " author = {P. Lafourcade and J.-B. Maillet and C. Denoual and E. Duval and A. Allera and A. " + "M. Goryaeva and M.-C. Marinica},\n" + " title = {Robust crystal structure identification at extreme conditions using a " + "density-independent spectral descriptor and supervised learning},\n" + " journal = {Computational Materials Science},\n" + " year = 2023,\n" + " volume = XX,\n" + " pages = {XXXXXX}\n" + "}\n\n"; /* ---------------------------------------------------------------------- */ - ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), classification(nullptr) + Compute(lmp, narg, arg), list(nullptr), lda_scalings(nullptr), + database_mean_descriptor(nullptr), lr_bias(nullptr), lr_decision(nullptr), icov_list(nullptr), + mean_projected_descriptors(nullptr), maha_thresholds(nullptr), full_descriptor(nullptr), + projected_descriptor(nullptr), scores(nullptr), probas(nullptr), prodright(nullptr), + dmaha(nullptr), classification(nullptr) { // command : compute c1 all slcsa/atom jmax nclasses parameters_file.dat // example : compute c1 all slcsa/atom 8 4 slcsa_parameters.dat @@ -74,14 +79,16 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : // # LR bias vector // vector with 1 row x nclasses cols - if (narg != 11) error->all(FLERR, "Illegal compute slcsa/atom command; wrong numer of arguments"); + if (narg != 11) utils::missing_cmd_args(FLERR, "compute slcsa/atom", error); int twojmax = utils::inumeric(FLERR, arg[3], false, lmp); - if (twojmax < 0) error->all(FLERR, "Illegal compute slcsa/atom command: twojmax should be a non-negative integer"); + if (twojmax < 0) + error->all(FLERR, "Illegal compute slcsa/atom command: twojmax must be a non-negative integer"); ncomps = compute_ncomps(twojmax); nclasses = utils::inumeric(FLERR, arg[4], false, lmp); - if (nclasses < 2) error->all(FLERR, "Illegal compute slcsa/atom command: nclasses should be strictly greater than 1"); + if (nclasses < 2) + error->all(FLERR, "Illegal compute slcsa/atom command: nclasses must be greater than 1"); database_mean_descriptor_file = arg[5]; lda_scalings_file = arg[6]; @@ -89,11 +96,14 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : lr_bias_file = arg[8]; maha_file = arg[9]; - std::cout << " file database mean descriptor : " << database_mean_descriptor_file << std::endl; - std::cout << " file lda scalings : " << lda_scalings_file << std::endl; - std::cout << " file lr decision : " << lr_decision_file << std::endl; - std::cout << " file lr bias : " << lr_bias_file << std::endl; - std::cout << " file maha stats : " << maha_file << std::endl; + if (comm->me == 0) { + auto mesg = fmt::format( + "Files used:\n {:24}: {}\n {:24}: {}\n {:24}: {}\n {:24}: {}\n {:24}: {}\n", + "database mean descriptor", database_mean_descriptor_file, "lda scalings", + lda_scalings_file, "lr decision", lr_decision_file, "lr bias", lr_bias_file, "maha stats", + maha_file); + utils::logmesg(lmp, mesg); + } int expand = 0; char **earg; @@ -108,7 +118,8 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : val.which = argi.get_type(); val.argindex = argi.get_index1(); val.id = argi.get_name(); - if ((val.which == ArgInfo::FIX) || (val.which == ArgInfo::VARIABLE) || (val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) + if ((val.which == ArgInfo::FIX) || (val.which == ArgInfo::VARIABLE) || + (val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) error->all(FLERR, "Invalid compute slcsa/atom argument: {}", arg[0]); // if wildcard expansion occurred, free earg memory from exapnd_args() @@ -119,123 +130,126 @@ ComputeSLCSAAtom::ComputeSLCSAAtom(LAMMPS *lmp, int narg, char **arg) : } val.val.c = modify->get_compute_by_id(val.id); - if (!val.val.c) error->all(FLERR,"Compute ID {} for fix slcsa/atom does not exist", val.id); + if (!val.val.c) error->all(FLERR, "Compute ID {} for fix slcsa/atom does not exist", val.id); if (val.val.c->peratom_flag == 0) error->all(FLERR, "Compute slcsa/atom compute {} does not calculate per-atom values", val.id); if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) - error->all(FLERR,"Compute slcsa/atom compute {} does not calculate a per-atom vector", val.id); + error->all(FLERR, "Compute slcsa/atom compute {} does not calculate a per-atom vector", val.id); if (val.argindex && val.val.c->size_peratom_cols == 0) - error->all(FLERR,"Compute slcsa/atom compute {} does not calculate a per-atom array", val.id); + error->all(FLERR, "Compute slcsa/atom compute {} does not calculate a per-atom array", val.id); if (val.argindex && val.argindex > val.val.c->size_peratom_cols) - error->all(FLERR,"Compute slcsa/atom compute {} array is accessed out-of-range", val.id); + error->all(FLERR, "Compute slcsa/atom compute {} array is accessed out-of-range", val.id); descriptorval = val; memory->create(database_mean_descriptor, ncomps, "slcsa/atom:database_mean_descriptor"); - memory->create(lda_scalings, ncomps, nclasses-1, "slcsa/atom:lda_scalings"); - memory->create(lr_decision, nclasses, nclasses-1, "slcsa/atom:lr_decision"); + memory->create(lda_scalings, ncomps, nclasses - 1, "slcsa/atom:lda_scalings"); + memory->create(lr_decision, nclasses, nclasses - 1, "slcsa/atom:lr_decision"); memory->create(lr_bias, nclasses, "slcsa/atom:lr_bias"); memory->create(maha_thresholds, nclasses, "slcsa/atom:maha_thresholds"); - memory->create(icov_list, nclasses, nclasses-1, nclasses-1, "slcsa/atom:icov_list"); - memory->create(mean_projected_descriptors, nclasses, nclasses-1, "slcsa/atom:mean_projected_descriptors"); + memory->create(icov_list, nclasses, nclasses - 1, nclasses - 1, "slcsa/atom:icov_list"); + memory->create(mean_projected_descriptors, nclasses, nclasses - 1, + "slcsa/atom:mean_projected_descriptors"); if (comm->me == 0) { - if (strcmp(database_mean_descriptor_file,"NULL") == 0) { - error->one(FLERR,"Cannot open database mean descriptor file {}: ", database_mean_descriptor_file, utils::getsyserror()); + if (strcmp(database_mean_descriptor_file, "NULL") == 0) { + error->one(FLERR, + "Cannot open database mean descriptor file {}: ", database_mean_descriptor_file, + utils::getsyserror()); } else { - PotentialFileReader reader(lmp,database_mean_descriptor_file, "database mean descriptor file"); - int nread=0; - while (nreadone(FLERR,"Cannot open database linear discriminant analysis scalings file {}: ", lda_scalings_file, utils::getsyserror()); + if (strcmp(lda_scalings_file, "NULL") == 0) { + error->one(FLERR, "Cannot open database linear discriminant analysis scalings file {}: ", + lda_scalings_file, utils::getsyserror()); } else { - PotentialFileReader reader(lmp,lda_scalings_file, "lda scalings file"); - int nread=0; - while (nreadone(FLERR,"Cannot open logistic regression decision file {}: ", lr_decision_file, utils::getsyserror()); + if (strcmp(lr_decision_file, "NULL") == 0) { + error->one(FLERR, "Cannot open logistic regression decision file {}: ", lr_decision_file, + utils::getsyserror()); } else { - PotentialFileReader reader(lmp,lr_decision_file, "lr decision file"); - int nread=0; - while (nreadone(FLERR,"Cannot open logistic regression bias file {}: ", lr_bias_file, utils::getsyserror()); + if (strcmp(lr_bias_file, "NULL") == 0) { + error->one(FLERR, "Cannot open logistic regression bias file {}: ", lr_bias_file, + utils::getsyserror()); } else { - PotentialFileReader reader(lmp,lr_bias_file, "lr bias file"); + PotentialFileReader reader(lmp, lr_bias_file, "lr bias file"); auto values = reader.next_values(nclasses); - lr_bias[0]=values.next_double(); - lr_bias[1]=values.next_double(); - lr_bias[2]=values.next_double(); - lr_bias[3]=values.next_double(); + lr_bias[0] = values.next_double(); + lr_bias[1] = values.next_double(); + lr_bias[2] = values.next_double(); + lr_bias[3] = values.next_double(); } - if (strcmp(maha_file,"NULL") == 0) { - error->one(FLERR,"Cannot open mahalanobis stats file {}: ", maha_file, utils::getsyserror()); + if (strcmp(maha_file, "NULL") == 0) { + error->one(FLERR, "Cannot open mahalanobis stats file {}: ", maha_file, utils::getsyserror()); } else { - PotentialFileReader reader(lmp,maha_file, "mahalanobis stats file"); - int nvalues = nclasses*((nclasses-1)*(nclasses-1)+nclasses); + PotentialFileReader reader(lmp, maha_file, "mahalanobis stats file"); + int nvalues = nclasses * ((nclasses - 1) * (nclasses - 1) + nclasses); auto values = reader.next_values(nvalues); - for(int i=0;idestroy(projected_descriptor); memory->destroy(scores); memory->destroy(probas); + memory->destroy(prodright); + memory->destroy(dmaha); } /* ---------------------------------------------------------------------- */ @@ -296,76 +312,69 @@ void ComputeSLCSAAtom::compute_peratom() descriptorval.val.c->compute_peratom(); descriptorval.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - compute_array = descriptorval.val.c->array_atom; + compute_array = descriptorval.val.c->array_atom; } memory->create(full_descriptor, ncomps, "slcsa/atom:local descriptor"); - memory->create(projected_descriptor, nclasses-1, "slcsa/atom:reduced descriptor"); - memory->create(scores, nclasses, "slcsa/atom:probas"); + memory->create(projected_descriptor, nclasses - 1, "slcsa/atom:reduced descriptor"); + memory->create(scores, nclasses, "slcsa/atom:scores"); memory->create(probas, nclasses, "slcsa/atom:probas"); - memory->create(prodright, nclasses-1, "slcsa/atom:prodright"); + memory->create(prodright, nclasses - 1, "slcsa/atom:prodright"); memory->create(dmaha, nclasses, "slcsa/atom:prodright"); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - for (int j = 0; j < ncomps; j++) { - full_descriptor[j] = compute_array[i][j]; - } + for (int j = 0; j < ncomps; j++) { full_descriptor[j] = compute_array[i][j]; } // Here comes the LDA + LR process // 1st step : Retrieve mean database descriptor - for (int j = 0; j < ncomps; j++) { - full_descriptor[j] -= database_mean_descriptor[j]; - } + for (int j = 0; j < ncomps; j++) { full_descriptor[j] -= database_mean_descriptor[j]; } // 2nd step : Matrix multiplication to go from ncompsx1 -> (nclasses-1)*1 - for (int j = 0; j < nclasses-1; j++) { + for (int j = 0; j < nclasses - 1; j++) { projected_descriptor[j] = 0.; for (int k = 0; k < ncomps; k++) { - projected_descriptor[j] += full_descriptor[k]*lda_scalings[k][j]; + projected_descriptor[j] += full_descriptor[k] * lda_scalings[k][j]; } } // 3rd step : Matrix multiplication for (int j = 0; j < nclasses; j++) { scores[j] = lr_bias[j]; - for (int k = 0; k < nclasses-1; k++) { + for (int k = 0; k < nclasses - 1; k++) { scores[j] += lr_decision[j][k] * projected_descriptor[k]; } } // 4th step : Matrix multiplication - double sumexpscores=0.; + double sumexpscores = 0.; for (int j = 0; j < nclasses; j++) sumexpscores += exp(scores[j]); - for (int j = 0; j < nclasses; j++) { - probas[j] = exp(scores[j])/sumexpscores; - } + for (int j = 0; j < nclasses; j++) { probas[j] = exp(scores[j]) / sumexpscores; } - classification[i][nclasses]=argmax(probas,nclasses); + classification[i][nclasses] = argmax(probas, nclasses); // 5th step : Mahalanobis distance for (int j = 0; j < nclasses; j++) { - prodright[0]=0.; - prodright[1]=0.; - prodright[2]=0.; - for (int k = 0; k < nclasses-1; k++) { - for (int l = 0; l < nclasses-1; l++) { - prodright[k] += (icov_list[j][k][l] * (projected_descriptor[k]-mean_projected_descriptors[j][k])); + prodright[0] = 0.; + prodright[1] = 0.; + prodright[2] = 0.; + for (int k = 0; k < nclasses - 1; k++) { + for (int l = 0; l < nclasses - 1; l++) { + prodright[k] += + (icov_list[j][k][l] * (projected_descriptor[k] - mean_projected_descriptors[j][k])); } } - double prodleft=0.; - for (int k = 0; k < nclasses-1; k++) { - prodleft += (prodright[k]*(projected_descriptor[k]-mean_projected_descriptors[j][k])); + double prodleft = 0.; + for (int k = 0; k < nclasses - 1; k++) { + prodleft += (prodright[k] * (projected_descriptor[k] - mean_projected_descriptors[j][k])); } - classification[i][j]=sqrt(prodleft); + classification[i][j] = sqrt(prodleft); } // 6th step : Sanity check - int locclass=classification[i][nclasses]; + int locclass = classification[i][nclasses]; - if (classification[i][locclass]>maha_thresholds[locclass]){ - classification[i][nclasses]=-1.; + if (classification[i][locclass] > maha_thresholds[locclass]) { + classification[i][nclasses] = -1.; } } else { - for (int j = 0; j < ncols; j++) { - classification[i][j] = -1.; - } + for (int j = 0; j < ncols; j++) { classification[i][j] = -1.; } } } memory->destroy(full_descriptor); @@ -373,7 +382,6 @@ void ComputeSLCSAAtom::compute_peratom() memory->destroy(scores); memory->destroy(probas); memory->destroy(prodright); - } int ComputeSLCSAAtom::compute_ncomps(int twojmax) @@ -384,24 +392,24 @@ int ComputeSLCSAAtom::compute_ncomps(int twojmax) for (int j1 = 0; j1 <= twojmax; j1++) for (int j2 = 0; j2 <= j1; j2++) - for (int j = j1 - j2; - j <= MIN(twojmax, j1 + j2); j += 2) + for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) if (j >= j1) ncount++; return ncount; } -int ComputeSLCSAAtom::argmax(double arr[], int size) { - int maxIndex = 0; // Initialize the index of the maximum value to the first element. - double maxValue = arr[0]; // Initialize the maximum value to the first element. +int ComputeSLCSAAtom::argmax(double arr[], int size) +{ + int maxIndex = 0; // Initialize the index of the maximum value to the first element. + double maxValue = arr[0]; // Initialize the maximum value to the first element. - for (int i = 1; i < size; ++i) { - if (arr[i] > maxValue) { - // If a greater value is found, update the maxIndex and maxValue. - maxIndex = i; - maxValue = arr[i]; - } + for (int i = 1; i < size; ++i) { + if (arr[i] > maxValue) { + // If a greater value is found, update the maxIndex and maxValue. + maxIndex = i; + maxValue = arr[i]; } + } - return maxIndex; + return maxIndex; } diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.h b/src/EXTRA-COMPUTE/compute_slcsa_atom.h index 41b64d5b22..6d7cd90c31 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.h +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.h @@ -38,6 +38,7 @@ class ComputeSLCSAAtom : public Compute { // double memory_usage() override; int compute_ncomps(int); int argmax(double *, int); + private: struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE @@ -86,7 +87,6 @@ class ComputeSLCSAAtom : public Compute { // Output array double **classification; - }; } // namespace LAMMPS_NS From c2dbd7dc9d661d430a28c4d3b6b85e3eb58497af Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 12 Dec 2023 23:54:33 -0500 Subject: [PATCH 10/11] plug one more memory leak --- src/EXTRA-COMPUTE/compute_slcsa_atom.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp index 1cc11d4fb2..f12551085c 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp @@ -382,6 +382,7 @@ void ComputeSLCSAAtom::compute_peratom() memory->destroy(scores); memory->destroy(probas); memory->destroy(prodright); + memory->destroy(dmaha); } int ComputeSLCSAAtom::compute_ncomps(int twojmax) From 754041ee361a1c07cb0967cf791bafc789681e96 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 13 Dec 2023 11:57:03 -0500 Subject: [PATCH 11/11] minor fix --- examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat index d8edd92837..467f1844d9 100644 --- a/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat +++ b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat @@ -1 +1 @@ --6.32012657 5.62127377 1.19871662 -0.49986382 \ No newline at end of file +-6.32012657 5.62127377 1.19871662 -0.49986382