From 6f9c9ae851274e1bd24a77817e594761ea43a938 Mon Sep 17 00:00:00 2001 From: Sebastian Schunert Date: Tue, 22 Jan 2019 16:51:55 -0700 Subject: [PATCH] First design of MD capability in Magpie (#367) --- include/userobjects/LAMMPSFileRunner.h | 67 + include/userobjects/MDRunBase.h | 87 + src/userobjects/LAMMPSFileRunner.C | 333 + src/userobjects/MDRunBase.C | 119 + tests/userobjects/md/custom-lat.59001525.xyz | 16899 ++++++++++++++++ tests/userobjects/md/lammps_file_runner.i | 35 + .../md/lammps_file_runner_sequence.i | 37 + .../md/lammps_files/custom-lat.1.xyz | 16899 ++++++++++++++++ .../md/lammps_files/custom-lat.2.xyz | 16899 ++++++++++++++++ .../md/lammps_files/custom-lat.3.xyz | 16899 ++++++++++++++++ 10 files changed, 68274 insertions(+) create mode 100644 include/userobjects/LAMMPSFileRunner.h create mode 100644 include/userobjects/MDRunBase.h create mode 100644 src/userobjects/LAMMPSFileRunner.C create mode 100644 src/userobjects/MDRunBase.C create mode 100644 tests/userobjects/md/custom-lat.59001525.xyz create mode 100644 tests/userobjects/md/lammps_file_runner.i create mode 100644 tests/userobjects/md/lammps_file_runner_sequence.i create mode 100644 tests/userobjects/md/lammps_files/custom-lat.1.xyz create mode 100644 tests/userobjects/md/lammps_files/custom-lat.2.xyz create mode 100644 tests/userobjects/md/lammps_files/custom-lat.3.xyz diff --git a/include/userobjects/LAMMPSFileRunner.h b/include/userobjects/LAMMPSFileRunner.h new file mode 100644 index 00000000..3756fa46 --- /dev/null +++ b/include/userobjects/LAMMPSFileRunner.h @@ -0,0 +1,67 @@ +/**********************************************************************/ +/* DO NOT MODIFY THIS HEADER */ +/* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ +/* */ +/* Copyright 2017 Battelle Energy Alliance, LLC */ +/* ALL RIGHTS RESERVED */ +/**********************************************************************/ + +#ifndef LAMMPSFILERUNNER_H +#define LAMMPSFILERUNNER_H + +#include "MDRunBase.h" + +class LAMMPSFileRunner; + +template <> +InputParameters validParams(); + +/** + * Reads lammps dump files to emulate MD simulation + */ +class LAMMPSFileRunner : public MDRunBase +{ +public: + LAMMPSFileRunner(const InputParameters & parameters); + + virtual void initialize() override {} + virtual void execute() override {} + virtual void finalize() override {} + virtual void initialSetup() override; + + virtual void updateParticleList() override; + +protected: + /// reads a LAMMPS file + void readLAMMPSFile(FileName filename); + + /// reads two LAMMPS files and interpolates times + void readLAMMPSFileHistory(std::pair filenames, + std::pair timestamps, + Real current_time); + + /// helper function that finds two files, one right before and one right after md_time + void findBracketingLAMMPSFiles(Real md_time, + std::pair & filenames, + std::pair & timestamps); + + /// whether a sequence of input files or a single input file is read + bool _time_sequence; + + /// name of LAMMPS file or file base if _time_sequence == true + FileName _lammps_file; + + /// column of , y, z coordinate in LAMMPS files + std::vector _pos_columns; + + /// get velocity from file or compute it from positions + bool _velocity_from_file; + + /// column of , y, z coordinate in LAMMPS files + std::vector _vel_columns; + + /// Conversion from FEM time to MD time_stamp + Function * _time_conversion; +}; + +#endif // LAMMPSFILERUNNER_H diff --git a/include/userobjects/MDRunBase.h b/include/userobjects/MDRunBase.h new file mode 100644 index 00000000..c70f2aa6 --- /dev/null +++ b/include/userobjects/MDRunBase.h @@ -0,0 +1,87 @@ +/**********************************************************************/ +/* DO NOT MODIFY THIS HEADER */ +/* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ +/* */ +/* Copyright 2017 Battelle Energy Alliance, LLC */ +/* ALL RIGHTS RESERVED */ +/**********************************************************************/ + +#ifndef MDRUNBASE_H +#define MDRUNBASE_H + +#include "GeneralUserObject.h" +#include "KDTree.h" +#include "libmesh/bounding_box.h" + +class MDRunBase; +class MooseMesh; + +template <> +InputParameters validParams(); + +/** + * Base class for molecular dynamics runs in Magpie + */ +class MDRunBase : public GeneralUserObject +{ +public: + MDRunBase(const InputParameters & parameters); + + void initialSetup() override; + void timestepSetup() override; + + class MDParticles + { + public: + /// particle's position and history + std::vector pos; + + /// particle's velocity + std::vector vel; + + /// the id of particle in the MD calculation + std::vector id; + + /// the mesh element the particles are in + std::vector elem_id; + }; + +protected: + /// call back function to update the particle list + virtual void updateParticleList() = 0; + + /// updates the KDTree object + void updateKDTree(); + + /// map MDParticles to elements + void mapMDParticles(); + + /// The Mesh we're using + MooseMesh & _mesh; + + /// dimension of the mesh + const unsigned int _dim; + + /// dimension of the mesh + const unsigned int _nproc; + + /// stores bounding boxes of all other processors + std::vector _bbox; + + /// total number of particles + unsigned int _n_particles; + + /// number of local particles + unsigned int _n_local_particles; + + /// stores the location of + MDParticles _md_particles; + + /// a map from elem pointer to particles in this element + std::map> _elem_particles; + + /// A KDTree object to handle md_particles + std::unique_ptr _kd_tree; +}; + +#endif // MDRUNBASE_H diff --git a/src/userobjects/LAMMPSFileRunner.C b/src/userobjects/LAMMPSFileRunner.C new file mode 100644 index 00000000..06a9d989 --- /dev/null +++ b/src/userobjects/LAMMPSFileRunner.C @@ -0,0 +1,333 @@ +/**********************************************************************/ +/* DO NOT MODIFY THIS HEADER */ +/* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ +/* */ +/* Copyright 2017 Battelle Energy Alliance, LLC */ +/* ALL RIGHTS RESERVED */ +/**********************************************************************/ + +#include "LAMMPSFileRunner.h" +#include "MooseUtils.h" +#include + +registerMooseObject("MagpieApp", LAMMPSFileRunner); + +template <> +InputParameters +validParams() +{ + InputParameters params = validParams(); + params.addClassDescription("Reads a LAMMPS dump file or sequence of dump files and " + "maps LAMMPS particles to MOOSE FEM mesh."); + params.addParam("time_sequence", + false, + "If true, a sequence of dump files is read, " + "else a single dump file is read."); + params.addRequiredParam("lammps_file", + "Name of LAMMPS dump file or file base of LAMMPS file for " + "a sequence."); + params.addRequiredParam>( + "xyz_columns", "Column ids of the x, y, and z coordinates of particles."); + + params.addParam>( + "vel_columns", "Column ids of the vx, vy, and vz velocity components of particles."); + + params.addParam("time_conversion", + "A conversion from FEM simulation time to MD time stamps."); + + return params; +} + +LAMMPSFileRunner::LAMMPSFileRunner(const InputParameters & parameters) + : MDRunBase(parameters), + _time_sequence(getParam("time_sequence")), + _lammps_file(getParam("lammps_file")), + _pos_columns(getParam>("xyz_columns")), + _velocity_from_file(isParamValid("vel_columns")), + _time_conversion(nullptr) +{ + ; + if (_pos_columns.size() != _dim) + mooseError( + "Dimensionality is ", _dim, " but xyz_columns has ", _pos_columns.size(), " entries."); + + if (_velocity_from_file) + { + _vel_columns = getParam>("vel_columns"); + if (_vel_columns.size() != _dim) + mooseError( + "Dimensionality is ", _dim, " but vel_columns has ", _vel_columns.size(), " entries."); + } + + if (isParamValid("time_conversion")) + _time_conversion = &getFunction("time_conversion"); +} + +void +LAMMPSFileRunner::initialSetup() +{ + // call MDRunBase initialSetup + MDRunBase::initialSetup(); + + // read the file only if we don't read a sequence of files + if (_time_sequence) + return; + + readLAMMPSFile(_lammps_file); + updateKDTree(); +} + +void +LAMMPSFileRunner::updateParticleList() +{ + // read LAMMPS file if a time sequence is read + if (_time_sequence) + { + // map to MD time + Real md_time = _t; + if (_time_conversion) + md_time = _time_conversion->value(_t, Point()); + + // find files w/ timestamps "bracketing" md_time + std::pair files; + std::pair timestamps; + findBracketingLAMMPSFiles(md_time, files, timestamps); + readLAMMPSFileHistory(files, timestamps, md_time); + updateKDTree(); + } + + // update the mapping to mesh if mesh has changed or ... + mapMDParticles(); +} + +void +LAMMPSFileRunner::findBracketingLAMMPSFiles(Real md_time, + std::pair & filenames, + std::pair & timestamps) +{ + /// the return values + std::string before; + std::string after; + + /// extract path and file_base from provided lammps file entry + std::pair p = MooseUtils::splitFileName(_lammps_file); + + /// get all files in the directory + std::list files = MooseUtils::getFilesInDirs({p.first}); + + /// loop over all files, retain the ones that begin with base and extract their timestamps + std::vector times; + times.reserve(files.size()); + + unsigned int lammps_files_found = 0; + Real closest_after_time = std::numeric_limits::max(); + Real closest_before_time = -std::numeric_limits::max(); + for (auto & file : files) + { + std::pair f = MooseUtils::splitFileName(file); + if (f.second.compare(0, p.second.size(), p.second)) + continue; + + // split the file at dots and check the second item ==> timestamp + Real timestamp; + std::vector elements; + MooseUtils::tokenize(f.second, elements, 1, "."); + if (elements.size() < 2) + mooseError("Tokenizing filename ", + f.second, + " failed. LAMMPS filename must be base..xyz where is the timestamp."); + std::stringstream sstr(elements[1]); + sstr >> timestamp; + + // increase the counter & check if this file is a candidate for before/after + ++lammps_files_found; + if (timestamp > md_time && timestamp < closest_after_time) + { + closest_after_time = timestamp; + after = file; + } + else if (timestamp <= md_time && timestamp > closest_before_time) + { + closest_before_time = timestamp; + before = file; + } + } + + if (lammps_files_found == 0) + mooseError("No LAMMPS file with name base ", p.second, " in folder ", p.first); + + // guard against the case that only before or after were found => set the two equal + if (before.size() == 0) + before = after; + else if (after.size() == 0) + after = before; + + filenames = std::pair(before, after); + timestamps = std::pair(closest_before_time, closest_after_time); +} + +void +LAMMPSFileRunner::readLAMMPSFile(FileName filename) +{ + // check if this file is readable + MooseUtils::checkFileReadable(filename); + + // read LAMMPS file + std::ifstream file(filename); + + // skip first three lines + for (unsigned int j = 0; j < 3; ++j) + file.ignore(10000, '\n'); + + // get number of particles + file >> _n_particles; + + // skip another five lines + for (unsigned int j = 0; j < 6; ++j) + file.ignore(10000, '\n'); + + // attach the right _md_particles.pos + std::vector & position = _md_particles.pos; + + // zero out the position & id vector + position.clear(); + _md_particles.id.clear(); + + // size the md particle vector considering not all processors have all particles + position.reserve(std::ceil(2.0 * _n_particles / _nproc)); + _md_particles.id.reserve(std::ceil(2.0 * _n_particles / _nproc)); + + // read particle entries + _n_local_particles = 0; + for (unsigned int j = 0; j < _n_particles; ++j) + { + // check if this particle is in the local bounding box + std::string line; + std::getline(file, line); + std::vector elements; + MooseUtils::tokenize(line, elements, 1, " "); + + Point pos; + for (unsigned int i = 0; i < _dim; ++i) + { + std::stringstream sstr(elements[_pos_columns[i]]); + sstr >> pos(i); + } + + // check if this particle is in this processor BBox + if (!_bbox[processor_id()].contains_point(pos)) + continue; + + ++_n_local_particles; + position.push_back(pos); + _md_particles.id.push_back(j); + } + file.close(); + + // size back + position.shrink_to_fit(); + _md_particles.id.shrink_to_fit(); +} + +void +LAMMPSFileRunner::readLAMMPSFileHistory(std::pair filenames, + std::pair timestamps, + Real current_time) +{ + // check if this file is readable + MooseUtils::checkFileReadable(filenames.first); + MooseUtils::checkFileReadable(filenames.second); + + // open LAMMPS file + std::ifstream file_before(filenames.first); + std::ifstream file_after(filenames.second); + + // compute weights for particle + Real weight = (current_time - timestamps.first) / (timestamps.first - timestamps.second); + + // skip first three lines + for (unsigned int j = 0; j < 3; ++j) + { + file_before.ignore(10000, '\n'); + file_after.ignore(10000, '\n'); + } + + // get number of particles + unsigned int np; + file_before >> _n_particles; + file_after >> np; + if (np != _n_particles) + mooseError("Files ", + filenames.first, + " and ", + filenames.second, + " have different number of particles."); + + // skip another five lines + for (unsigned int j = 0; j < 6; ++j) + { + file_before.ignore(10000, '\n'); + file_after.ignore(10000, '\n'); + } + + // attach the right _md_particles.pos + std::vector & position = _md_particles.pos; + + // zero out the position & id vector + position.clear(); + _md_particles.id.clear(); + + // size the md particle vector considering not all processors have all particles + position.reserve(std::ceil(2.0 * _n_particles / _nproc)); + _md_particles.id.reserve(std::ceil(2.0 * _n_particles / _nproc)); + + // read particle entries + _n_local_particles = 0; + for (unsigned int j = 0; j < _n_particles; ++j) + { + // check if this particle is in the local bounding box + // either in before or after state + + // get the MD particle from the before file + std::vector elements; + std::string line_before; + std::getline(file_before, line_before); + MooseUtils::tokenize(line_before, elements, 1, " "); + + Point pos_before; + for (unsigned int i = 0; i < _dim; ++i) + { + std::stringstream sstr(elements[_pos_columns[i]]); + sstr >> pos_before(i); + } + + // get the MD particle from the after file + elements.clear(); + std::string line_after; + std::getline(file_after, line_after); + + MooseUtils::tokenize(line_after, elements, 1, " "); + + Point pos_after; + for (unsigned int i = 0; i < _dim; ++i) + { + std::stringstream sstr(elements[_pos_columns[i]]); + sstr >> pos_after(i); + } + + // check if this particle is in this processor BBox + if (!_bbox[processor_id()].contains_point(pos_after) && + !_bbox[processor_id()].contains_point(pos_before)) + continue; + + ++_n_local_particles; + position.push_back((1 - weight) * pos_before + weight * pos_after); + _md_particles.id.push_back(j); + } + file_before.close(); + file_after.close(); + + // size back + position.shrink_to_fit(); + _md_particles.id.shrink_to_fit(); +} diff --git a/src/userobjects/MDRunBase.C b/src/userobjects/MDRunBase.C new file mode 100644 index 00000000..21c8353d --- /dev/null +++ b/src/userobjects/MDRunBase.C @@ -0,0 +1,119 @@ +/**********************************************************************/ +/* DO NOT MODIFY THIS HEADER */ +/* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ +/* */ +/* Copyright 2017 Battelle Energy Alliance, LLC */ +/* ALL RIGHTS RESERVED */ +/**********************************************************************/ + +#include "MDRunBase.h" +#include "MooseMesh.h" + +#include "libmesh/mesh_tools.h" + +// custom data load and data store methods for MDParticles class +template <> +inline void +dataStore(std::ostream & stream, MDRunBase::MDParticles & pl, void * context) +{ + dataStore(stream, pl.pos, context); + dataStore(stream, pl.vel, context); + dataStore(stream, pl.id, context); + dataStore(stream, pl.elem_id, context); +} + +template <> +inline void +dataLoad(std::istream & stream, MDRunBase::MDParticles & pl, void * context) +{ + dataLoad(stream, pl.pos, context); + dataLoad(stream, pl.vel, context); + dataLoad(stream, pl.id, context); + dataLoad(stream, pl.elem_id, context); +} + +template <> +InputParameters +validParams() +{ + InputParameters params = validParams(); + params.set("execute_on") = EXEC_TIMESTEP_BEGIN; + params.suppressParameter("execute_on"); + + return params; +} + +MDRunBase::MDRunBase(const InputParameters & parameters) + : GeneralUserObject(parameters), + _mesh(_subproblem.mesh()), + _dim(_mesh.dimension()), + _nproc(_app.n_processors()), + _bbox(_nproc) +{ +} + +void +MDRunBase::initialSetup() +{ + for (unsigned int j = 0; j < _nproc; ++j) + _bbox[j] = MeshTools::create_processor_bounding_box(_mesh, j); +} + +void +MDRunBase::timestepSetup() +{ + // update/init subdomain bounding boxes + for (unsigned int j = 0; j < _nproc; ++j) + _bbox[j] = MeshTools::create_processor_bounding_box(_mesh, j); + + // callback for updating md particle list + updateParticleList(); +} + +void +MDRunBase::updateKDTree() +{ + _kd_tree = libmesh_make_unique(_md_particles.pos, 50); +} + +void +MDRunBase::mapMDParticles() +{ + // clear data structures + _elem_particles.clear(); + _md_particles.elem_id.assign(_md_particles.pos.size(), 0); + + // loop over elements to check against bounding box + ConstElemRange & elem_range = *_mesh.getActiveLocalElementRange(); + ConstElemRange::const_iterator el = elem_range.begin(); + for (el = elem_range.begin(); el != elem_range.end(); ++el) + { + const Elem * elem = *el; + + // find all points within an inflated bounding box + std::vector> indices_dist; + BoundingBox bbox = elem->loose_bounding_box(); + Point center = 0.5 * (bbox.min() + bbox.max()); + Real radius = (bbox.max() - center).norm(); + _kd_tree->radiusSearch(center, radius, indices_dist); + + for (auto & p : indices_dist) + { + Point candidate = _md_particles.pos[p.first]; + + // sort out whatever is not in the bbox + if (!bbox.contains_point(candidate)) + continue; + + // serious candidates need to be checked using expensive contains_point + if (elem->contains_point(candidate)) + { + _md_particles.elem_id[p.first] = elem->id(); + if (_elem_particles.find(elem->id()) != _elem_particles.end()) + _elem_particles[elem->id()].push_back(elem->id()); + else + _elem_particles[elem->id()] = {elem->id()}; + } + } + } +} diff --git a/tests/userobjects/md/custom-lat.59001525.xyz b/tests/userobjects/md/custom-lat.59001525.xyz new file mode 100644 index 00000000..c76bfe57 --- /dev/null +++ b/tests/userobjects/md/custom-lat.59001525.xyz @@ -0,0 +1,16899 @@ +ITEM: TIMESTEP +59001525 +ITEM: NUMBER OF ATOMS +16890 +ITEM: BOX BOUNDS pp pp pp 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GeneratedMesh + dim = 3 + xmin = -1 + xmax = 1 + nx = 5 + ymin = -1 + ymax = 1 + ny = 5 + zmin = -2.58182 + zmax = 2.5 + nz = 12 +[] + +[Problem] + kernel_coverage_check = false +[] + +[Variables] + [./d] + [../] +[] + +[UserObjects] + [./lammps_runner] + type = LAMMPSFileRunner + lammps_file = 'custom-lat.59001525.xyz' + xyz_columns = '0 1 2' + [../] +[] + +[Executioner] + type = Transient + num_steps = 2 +[] diff --git a/tests/userobjects/md/lammps_file_runner_sequence.i b/tests/userobjects/md/lammps_file_runner_sequence.i new file mode 100644 index 00000000..3ee37292 --- /dev/null +++ b/tests/userobjects/md/lammps_file_runner_sequence.i @@ -0,0 +1,37 @@ +[Mesh] + type = GeneratedMesh + dim = 3 + xmin = -1 + xmax = 1 + nx = 5 + ymin = -1 + ymax = 1 + ny = 5 + zmin = -2.58182 + zmax = 2.5 + nz = 12 +[] + +[Problem] + kernel_coverage_check = false +[] + +[Variables] + [./d] + [../] +[] + +[UserObjects] + [./lammps_runner] + type = LAMMPSFileRunner + lammps_file = 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