diff --git a/.github/release_steps.md b/.github/release_steps.md index b08c8e892a..4ecd05d043 100644 --- a/.github/release_steps.md +++ b/.github/release_steps.md @@ -110,7 +110,7 @@ git clone -b release --depth 10 https://github.com/lammps/lammps.git lammps-rele cmake -S lammps-release/cmake -B build-release -G Ninja -D CMAKE_INSTALL_PREFIX=$PWD/lammps-static -D CMAKE_TOOLCHAIN_FILE=/usr/musl/share/cmake/linux-musl.cmake -C lammps-release/cmake/presets/most.cmake -C lammps-release/cmake/presets/kokkos-openmp.cmake -D DOWNLOAD_POTENTIALS=OFF -D BUILD_MPI=OFF -D BUILD_TESTING=OFF -D CMAKE_BUILD_TYPE=Release -D PKG_ATC=ON -D PKG_AWPMD=ON -D PKG_MANIFOLD=ON -D PKG_MESONT=ON -D PKG_MGPT=ON -D PKG_ML-PACE=ON -D PKG_ML-RANN=ON -D PKG_MOLFILE=ON -D PKG_PTM=ON -D PKG_QTB=ON -D PKG_SMTBQ=ON cmake --build build-release --target all cmake --build build-release --target install -/usr/musl/bin/x86_64-linux-musl-strip lammps-static/bin/* +/usr/musl/bin/x86_64-linux-musl-strip -g lammps-static/bin/* tar -czvvf ../lammps-linux-x86_64-4Feb2025.tar.gz lammps-static exit # fedora 41 container cd .. diff --git a/.github/workflows/check-cpp23.yml b/.github/workflows/check-cpp23.yml index 15b16e71e4..9a634b951f 100644 --- a/.github/workflows/check-cpp23.yml +++ b/.github/workflows/check-cpp23.yml @@ -55,8 +55,8 @@ jobs: uses: actions/cache@v4 with: path: ${{ env.CCACHE_DIR }} - key: linux-cpp23-ccache-${{ github.sha }} - restore-keys: linux-cpp23-ccache- + key: linux-cpp23-ccache-${{ matrix.idx }}-${{ github.sha }} + restore-keys: linux-cpp23-ccache-${{ matrix.idx }} - name: Building LAMMPS via CMake shell: bash diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 954bd7b4ac..ac03db45fc 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -244,15 +244,6 @@ option(CMAKE_POSITION_INDEPENDENT_CODE "Create object compatible with shared lib option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF) -# Support using clang-tidy for C++ files with selected options -set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling") -if(ENABLE_CLANG_TIDY) - set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=-*,performance-trivially-destructible,performance-unnecessary-copy-initialization,performance-unnecessary-value-param,readability-redundant-control-flow,readability-redundant-declaration,readability-redundant-function-ptr-dereference,readability-redundant-member-init,readability-redundant-string-cstr,readability-redundant-string-init,readability-simplify-boolean-expr,readability-static-accessed-through-instance,readability-static-definition-in-anonymous-namespace,readability-qualified-auto,misc-unused-parameters,modernize-deprecated-ios-base-aliases,modernize-loop-convert,modernize-shrink-to-fit,modernize-use-auto,modernize-use-using,modernize-use-override,modernize-use-bool-literals,modernize-use-emplace,modernize-return-braced-init-list,modernize-use-equals-default,modernize-use-equals-delete,modernize-replace-random-shuffle,modernize-deprecated-headers,modernize-use-nullptr,modernize-use-noexcept,modernize-redundant-void-arg;-fix;-header-filter=.*,header-filter=library.h,header-filter=fmt/*.h" CACHE STRING "clang-tidy settings") -else() - unset(CMAKE_CXX_CLANG_TIDY CACHE) -endif() - - file(GLOB ALL_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) file(GLOB MAIN_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) @@ -277,6 +268,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF) set(STANDARD_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD @@ -476,6 +468,7 @@ pkg_depends(ELECTRODE KSPACE) pkg_depends(EXTRA-MOLECULE MOLECULE) pkg_depends(MESONT MOLECULE) pkg_depends(RHEO BPM) +pkg_depends(APIP ML-PACE) # detect if we may enable OpenMP support by default set(BUILD_OMP_DEFAULT OFF) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index b30c61b8e4..7d3d1a452e 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -53,7 +53,13 @@ else() add_library(yaml-cpp::yaml-cpp ALIAS yaml-cpp) endif() - add_subdirectory(${lib-pace} build-pace) + # fixup yaml-cpp/emitterutils.cpp for GCC 15+ until patch is applied + file(READ ${lib-pace}/yaml-cpp/src/emitterutils.cpp yaml_emitterutils) + string(REPLACE "#include " "#include \n#include " yaml_tmp_emitterutils "${yaml_emitterutils}") + string(REPLACE "#include \n#include " "#include " yaml_emitterutils "${yaml_tmp_emitterutils}") + file(WRITE ${lib-pace}/yaml-cpp/src/emitterutils.cpp "${yaml_emitterutils}") + + add_subdirectory(${lib-pace} build-pace EXCLUDE_FROM_ALL) set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) if(CMAKE_PROJECT_NAME STREQUAL "lammps") diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index 94e077d51e..e37e262bfe 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -6,6 +6,10 @@ if(BUILD_TOOLS) add_executable(stl_bin2txt ${LAMMPS_TOOLS_DIR}/stl_bin2txt.cpp) install(TARGETS stl_bin2txt DESTINATION ${CMAKE_INSTALL_BINDIR}) + add_executable(reformat-json ${LAMMPS_TOOLS_DIR}/json/reformat-json.cpp) + target_include_directories(reformat-json PRIVATE ${LAMMPS_SOURCE_DIR}) + install(TARGETS reformat-json DESTINATION ${CMAKE_INSTALL_BINDIR}) + include(CheckGeneratorSupport) if(CMAKE_GENERATOR_SUPPORT_FORTRAN) include(CheckLanguage) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index f2f5782480..9c76e892fe 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -4,6 +4,7 @@ set(ALL_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 8dc4632138..ba9474840a 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -6,6 +6,7 @@ set(ALL_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD diff --git a/cmake/presets/kokkos-cuda.cmake b/cmake/presets/kokkos-cuda.cmake index 31942b8fae..bb311839f8 100644 --- a/cmake/presets/kokkos-cuda.cmake +++ b/cmake/presets/kokkos-cuda.cmake @@ -1,9 +1,8 @@ # preset that enables KOKKOS and selects CUDA compilation with OpenMP -# enabled as well. The GPU architecture *must* match your hardware +# enabled as well. The GPU architecture *must* match your hardware (If not manually set, Kokkos will try to autodetect it). set(PKG_KOKKOS ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE) -set(Kokkos_ARCH_PASCAL60 ON CACHE BOOL "" FORCE) set(BUILD_OMP ON CACHE BOOL "" FORCE) get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE) set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE) diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index 4a4a557505..269aed33ed 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -3,6 +3,7 @@ set(PACKAGES_WITH_LIB ADIOS + APIP ATC AWPMD COMPRESS diff --git a/doc/Makefile b/doc/Makefile index 92132e7d8c..7b53ff83b8 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -99,8 +99,6 @@ html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJ @(\ . $(VENV)/bin/activate ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ sphinx-build -E $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ - touch $(RSTDIR)/Fortran.rst ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ - sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ ln -sf Manual.html html/index.html;\ rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\ echo "############################################" ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ @@ -162,8 +160,6 @@ epub: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ sphinx-build -E $(SPHINXEXTRA) -b epub -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ - touch $(RSTDIR)/Fortran.rst ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ - sphinx-build $(SPHINXEXTRA) -b epub -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\ deactivate ;\ ) @@ -183,8 +179,6 @@ pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ sphinx-build -E $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ - touch $(RSTDIR)/Fortran.rst ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ - sphinx-build $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\ echo "############################################" ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ rst_anchor_check src/*.rst ;\ diff --git a/doc/lammps.1 b/doc/lammps.1 index 01dba5b277..2901fe9685 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "2 April 2025" "2025-04-02" +.TH LAMMPS "1" "12 June 2025" "2025-06-12" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 2 April 2025 +\- Molecular Dynamics Simulator. Version 12 June 2025 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 5c6475c7fa..b1aadaee26 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -28,28 +28,6 @@ variable VERBOSE set to 1: ---------- -.. _clang-tidy: - -Enable static code analysis with clang-tidy (CMake only) --------------------------------------------------------- - -The `clang-tidy tool `_ is a -static code analysis tool to diagnose (and potentially fix) typical -programming errors or coding style violations. It has a modular framework -of tests that can be adjusted to help identifying problems before they -become bugs and also assist in modernizing large code bases (like LAMMPS). -It can be enabled for all C++ code with the following CMake flag - -.. code-block:: bash - - -D ENABLE_CLANG_TIDY=value # value = no (default) or yes - -With this flag enabled all source files will be processed twice, first to -be compiled and then to be analyzed. Please note that the analysis can be -significantly more time-consuming than the compilation itself. - ----------- - .. _iwyu_processing: Report missing and unneeded '#include' statements (CMake only) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 26cf776f4d..23c9872786 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -35,6 +35,7 @@ This is the list of packages that may require additional steps. :columns: 6 * :ref:`ADIOS ` + * :ref:`APIP ` * :ref:`ATC ` * :ref:`AWPMD ` * :ref:`COLVARS ` @@ -1272,6 +1273,34 @@ systems. ---------- +.. _apip: + +APIP package +----------------------------- + +The APIP package depends on the library of the +:ref:`ML-PACE ` package. +The code for the library can be found +at: `https://github.com/ICAMS/lammps-user-pace/ `_ + +.. tabs:: + + .. tab:: CMake build + + No additional settings are needed besides ``-D PKG_APIP=yes`` + and ``-D PKG_ML-PACE=yes``. + One can use a local version of the ML-PACE library instead of + automatically downloading the library as described :ref:`here `. + + + .. tab:: Traditional make + + You need to install the ML-PACE package *first* and follow + the instructions :ref:`here ` before installing + the APIP package. + +---------- + .. _atc: ATC package diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 700abe0c2b..0076f850a3 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -22,6 +22,7 @@ OPT. * :doc:`append/atoms ` * :doc:`atc ` * :doc:`atom/swap ` + * :doc:`atom_weight/apip ` * :doc:`ave/atom ` * :doc:`ave/chunk ` * :doc:`ave/correlate ` @@ -91,6 +92,8 @@ OPT. * :doc:`imd ` * :doc:`indent ` * :doc:`ipi ` + * :doc:`lambda/apip ` + * :doc:`lambda_thermostat/apip ` * :doc:`langevin (k) ` * :doc:`langevin/drude ` * :doc:`langevin/eff ` @@ -113,7 +116,6 @@ OPT. * :doc:`mvv/tdpd ` * :doc:`neb ` * :doc:`neb/spin ` - * :doc:`neighbor/swap ` * :doc:`nonaffine/displacement ` * :doc:`nph (ko) ` * :doc:`nph/asphere (o) ` diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 0d9b34a2cc..c37d9eee48 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -31,3 +31,5 @@ OPT. * :doc:`pppm/dielectric ` * :doc:`pppm/electrode (i) ` * :doc:`scafacos ` + * :doc:`zero ` + diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 362bccb9e4..48acf3b499 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -96,7 +96,9 @@ OPT. * :doc:`eam/cd ` * :doc:`eam/cd/old ` * :doc:`eam/fs (gikot) ` + * :doc:`eam/fs/apip ` * :doc:`eam/he ` + * :doc:`eam/apip ` * :doc:`edip (o) ` * :doc:`edip/multi ` * :doc:`edpd (g) ` @@ -124,6 +126,9 @@ OPT. * :doc:`ilp/tmd (t) ` * :doc:`kolmogorov/crespi/full ` * :doc:`kolmogorov/crespi/z ` + * :doc:`lambda/input/apip ` + * :doc:`lambda/input/csp/apip ` + * :doc:`lambda/zone/apip ` * :doc:`lcbop ` * :doc:`lebedeva/z ` * :doc:`lennard/mdf ` @@ -237,6 +242,9 @@ OPT. * :doc:`oxrna2/coaxstk ` * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` + * :doc:`pace/apip ` + * :doc:`pace/fast/apip ` + * :doc:`pace/precise/apip ` * :doc:`pedone (o) ` * :doc:`pod (k) ` * :doc:`peri/eps ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index c92d3d9064..4cb55f3b87 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -15,7 +15,7 @@ with the direct alternative (if available) and print a warning. GJF formulation in fix langevin ------------------------------- -.. deprecated:: TBD +.. deprecated:: 12Jun2025 The *gjf* keyword in fix langevin is deprecated and will be removed soon. The GJF functionality has been moved to its own fix style diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index 354350dde7..a26a522a01 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -68,24 +68,25 @@ Members of ``lammpsplugin_t`` * - author - String with the name and email of the author * - creator.v1 - - Pointer to factory function for pair, bond, angle, dihedral, improper, kspace, or command styles + - Pointer to factory function for pair, bond, angle, dihedral, improper, kspace, command, or minimize styles * - creator.v2 - - Pointer to factory function for compute, fix, or region styles + - Pointer to factory function for compute, fix, region, or run styles * - handle - Pointer to the open DSO file handle Only one of the two alternate creator entries can be used at a time and which of those is determined by the style of plugin. The "creator.v1" element is for factory functions of supported styles computing forces -(i.e. pair, bond, angle, dihedral, or improper styles) or command styles -and the function takes as single argument the pointer to the LAMMPS -instance. The factory function is cast to the ``lammpsplugin_factory1`` -type before assignment. The "creator.v2" element is for factory -functions creating an instance of a fix, compute, or region style and -takes three arguments: a pointer to the LAMMPS instance, an integer with -the length of the argument list and a ``char **`` pointer to the list of -arguments. The factory function pointer needs to be cast to the -``lammpsplugin_factory2`` type before assignment. +(i.e. pair, bond, angle, dihedral, or improper styles), command styles, +or minimize styles and the function takes as single argument the pointer +to the LAMMPS instance. The factory function is cast to the +``lammpsplugin_factory1`` type before assignment. The "creator.v2" +element is for factory functions creating an instance of a fix, compute, +region, or run style and takes three arguments: a pointer to the LAMMPS +instance, an integer with the length of the argument list and a ``char +**`` pointer to the list of arguments. The factory function pointer +needs to be cast to the ``lammpsplugin_factory2`` type before +assignment. Pair style example ^^^^^^^^^^^^^^^^^^ @@ -247,8 +248,8 @@ DSO handle. The registration function is called with a pointer to the address of this struct and the pointer of the LAMMPS class. The registration function will then add the factory function of the plugin style to the respective style map under the provided name. It will also make a copy of the struct -in a list of all loaded plugins and update the reference counter for loaded -plugins from this specific DSO file. +in a global list of all loaded plugins and update the reference counter for +loaded plugins from this specific DSO file. The pair style itself (i.e. the PairMorse2 class in this example) can be written just like any other pair style that is included in LAMMPS. For @@ -263,6 +264,21 @@ the plugin will override the existing code. This can be used to modify the behavior of existing styles or to debug new versions of them without having to re-compile or re-install all of LAMMPS. +.. versionchanged:: 12Jun2025 + +When using the :doc:`clear ` command, plugins are not unloaded +but restored to their respective style maps. This also applies when +multiple LAMMPS instances are created and deleted through the library +interface. The :doc:`plugin load ` load command may be issued +again, but for existing plugins they will be skipped. To replace +plugins they must be explicitly unloaded with :doc:`plugin unload +`. When multiple LAMMPS instances are created concurrently, any +loaded plugins will be added to the global list of plugins, but are not +immediately available to any LAMMPS instance that was created before +loading the plugin. To "import" such plugins, the :doc:`plugin restore +` may be used. Plugins are only removed when they are explicitly +unloaded or the LAMMPS interface is "finalized". + Compiling plugins ^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index ff914b2777..d570095987 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -615,7 +615,7 @@ This change is **required** or else the code will not compile. FLERR as first argument to minimum image functions in Domain class ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -.. versionchanged:: TBD +.. versionchanged:: 12Jun2025 The ``Domain::minimum_image()`` and ``Domain::minimum_image_big()`` functions were changed to take the ``FLERR`` macros as first argument. diff --git a/doc/src/Errors_common.rst b/doc/src/Errors_common.rst index 3229181d00..23c450c4fc 100644 --- a/doc/src/Errors_common.rst +++ b/doc/src/Errors_common.rst @@ -1,124 +1,149 @@ -Common problems -=============== +Common issues that are often regarded as bugs +============================================= -If two LAMMPS runs do not produce the exact same answer on different -machines or different numbers of processors, this is typically not a -bug. In theory you should get identical answers on any number of -processors and on any machine. In practice, numerical round-off can -cause slight differences and eventual divergence of molecular dynamics -phase space trajectories within a few 100s or few 1000s of timesteps. -However, the statistical properties of the two runs (e.g. average -energy or temperature) should still be the same. +The list below are some random notes on behavior of LAMMPS that is +sometimes unexpected or even considered a bug. Most of the time, these +are just issues of understanding how LAMMPS is implemented and +parallelized. Please also have a look at the :doc:`Error details +discussions page ` that contains recommendations for +tracking down issues and explanations for error messages that may +sometimes be confusing or need additional explanations. -If the :doc:`velocity ` command is used to set initial atom -velocities, a particular atom can be assigned a different velocity -when the problem is run on a different number of processors or on -different machines. If this happens, the phase space trajectories of -the two simulations will rapidly diverge. See the discussion of the -*loop* option in the :doc:`velocity ` command for details and -options that avoid this issue. +- A LAMMPS simulation typically has two stages, 1) issuing commands + and 2) run or minimize. Most LAMMPS errors are detected in stage 1), + others at the beginning of stage 2), and finally others like a bond + stretching too far may or lost atoms or bonds may not occur until the + middle of a run. -Similarly, the :doc:`create_atoms ` command generates a -lattice of atoms. For the same physical system, the ordering and -numbering of atoms by atom ID may be different depending on the number -of processors. +- If two LAMMPS runs do not produce the exact same answer on different + machines or different numbers of processors, this is typically not a + bug. In theory you should get identical answers on any number of + processors and on any machine. In practice, numerical round-off can + cause slight differences and eventual divergence of molecular dynamics + phase space trajectories within a few 100s or few 1000s of timesteps. + This can be triggered by different ordering of atoms due to different + domain decompositions, but also through different CPU architectures, + different operating systems, different compilers or compiler versions, + different compiler optimization levels, different FFT libraries. + However, the statistical properties of the two runs (e.g. average + energy or temperature) should still be the same. -Some commands use random number generators which may be setup to -produce different random number streams on each processor and hence -will produce different effects when run on different numbers of -processors. A commonly-used example is the :doc:`fix langevin ` command for thermostatting. +- If the :doc:`velocity ` command is used to set initial atom + velocities, a particular atom can be assigned a different velocity + when the problem is run on a different number of processors or on + different machines. If this happens, the phase space trajectories of + the two simulations will rapidly diverge. See the discussion of the + *loop* option in the :doc:`velocity ` command for details + and options that avoid this issue. -A LAMMPS simulation typically has two stages, setup and run. Most -LAMMPS errors are detected at setup time; others like a bond -stretching too far may not occur until the middle of a run. +- Similarly, the :doc:`create_atoms ` command generates a + lattice of atoms. For the same physical system, the ordering and + numbering of atoms by atom ID may be different depending on the number + of processors. -LAMMPS tries to flag errors and print informative error messages so -you can fix the problem. For most errors it will also print the last -input script command that it was processing. Of course, LAMMPS cannot -figure out your physics or numerical mistakes, like choosing too big a -timestep, specifying erroneous force field coefficients, or putting 2 -atoms on top of each other! If you run into errors that LAMMPS -does not catch that you think it should flag, please send an email to -the `developers `_ or create an new -topic on the dedicated `MatSci forum section `_. +- Some commands use random number generators which may be setup to + produce different random number streams on each processor and hence + will produce different effects when run on different numbers of + processors. A commonly-used example is the :doc:`fix langevin + ` command for thermostatting. -If you get an error message about an invalid command in your input -script, you can determine what command is causing the problem by -looking in the log.lammps file or using the :doc:`echo command ` -to see it on the screen. If you get an error like "Invalid ... -style", with ... being fix, compute, pair, etc, it means that you -mistyped the style name or that the command is part of an optional -package which was not compiled into your executable. The list of -available styles in your executable can be listed by using -:doc:`the -h command-line switch `. The installation and -compilation of optional packages is explained on the -:doc:`Build packages ` doc page. +- LAMMPS tries to flag errors and print informative error messages so + you can fix the problem. For most errors it will also print the last + input script command that it was processing or even point to the + keyword that is causing troubles. Of course, LAMMPS cannot figure out + your physics or numerical mistakes, like choosing too big a timestep, + specifying erroneous force field coefficients, or putting 2 atoms on + top of each other! Also, LAMMPS does not know what you *intend* to + do, but very strictly applies the syntax as described in the + documentation. If you run into errors that LAMMPS does not catch that + you think it should flag, please send an email to the `developers + `_ or create an new topic on the + dedicated `MatSci forum section `_. -For a given command, LAMMPS expects certain arguments in a specified -order. If you mess this up, LAMMPS will often flag the error, but it -may also simply read a bogus argument and assign a value that is -valid, but not what you wanted. E.g. trying to read the string "abc" -as an integer value of 0. Careful reading of the associated doc page -for the command should allow you to fix these problems. In most cases, -where LAMMPS expects to read a number, either integer or floating point, -it performs a stringent test on whether the provided input actually -is an integer or floating-point number, respectively, and reject the -input with an error message (for instance, when an integer is required, -but a floating-point number 1.0 is provided): +- If you get an error message about an invalid command in your input + script, you can determine what command is causing the problem by + looking in the log.lammps file or using the :doc:`echo command ` + to see it on the screen. If you get an error like "Invalid ... + style", with ... being fix, compute, pair, etc, it means that you + mistyped the style name or that the command is part of an optional + package which was not compiled into your executable. The list of + available styles in your executable can be listed by using + :doc:`the -h command-line switch `. The installation and + compilation of optional packages is explained on the :doc:`Build + packages ` doc page. -.. parsed-literal:: +- For a given command, LAMMPS expects certain arguments in a specified + order. If you mess this up, LAMMPS will often flag the error, but it + may also simply read a bogus argument and assign a value that is + valid, but not what you wanted. E.g. trying to read the string "abc" + as an integer value of 0. Careful reading of the associated doc page + for the command should allow you to fix these problems. In most cases, + where LAMMPS expects to read a number, either integer or floating + point, it performs a stringent test on whether the provided input + actually is an integer or floating-point number, respectively, and + reject the input with an error message (for instance, when an integer + is required, but a floating-point number 1.0 is provided): - ERROR: Expected integer parameter instead of '1.0' in input script or data file + .. parsed-literal:: -Some commands allow for using variable references in place of numeric -constants so that the value can be evaluated and may change over the -course of a run. This is typically done with the syntax *v_name* for a -parameter, where name is the name of the variable. On the other hand, -immediate variable expansion with the syntax ${name} is performed while -reading the input and before parsing commands, + ERROR: Expected integer parameter instead of '1.0' in input script or data file -.. note:: +- Some commands allow for using variable references in place of numeric + constants so that the value can be evaluated and may change over the + course of a run. This is typically done with the syntax *v_name* for + a parameter, where name is the name of the variable. On the other + hand, immediate variable expansion with the syntax ${name} is + performed while reading the input and before parsing commands, - Using a variable reference (i.e. *v_name*) is only allowed if - the documentation of the corresponding command explicitly says it is. - Otherwise, you will receive an error message of this kind: + .. note:: -.. parsed-literal:: + Using a variable reference (i.e. *v_name*) is only allowed if + the documentation of the corresponding command explicitly says it is. + Otherwise, you will receive an error message of this kind: - ERROR: Expected floating point parameter instead of 'v_name' in input script or data file + .. parsed-literal:: -Generally, LAMMPS will print a message to the screen and logfile and -exit gracefully when it encounters a fatal error. Sometimes it will -print a WARNING to the screen and logfile and continue on; you can -decide if the WARNING is important or not. A WARNING message that is -generated in the middle of a run is only printed to the screen, not to -the logfile, to avoid cluttering up thermodynamic output. If LAMMPS -crashes or hangs without spitting out an error message first then it -could be a bug (see :doc:`this section `) or one of the following -cases: + ERROR: Expected floating point parameter instead of 'v_name' in input script or data file -LAMMPS runs in the available memory a processor allows to be -allocated. Most reasonable MD runs are compute limited, not memory -limited, so this should not be a bottleneck on most platforms. Almost -all large memory allocations in the code are done via C-style malloc's -which will generate an error message if you run out of memory. -Smaller chunks of memory are allocated via C++ "new" statements. If -you are unlucky you could run out of memory just when one of these -small requests is made, in which case the code will crash or hang (in -parallel), since LAMMPS does not trap on those errors. +- Generally, LAMMPS will print a message to the screen and logfile and + exit gracefully when it encounters a fatal error. When running in + parallel this message may be stuck in an I/O buffer and LAMMPS will be + terminated before that buffer is printed. In that case you can try + adding the ``-nonblock`` or ``-nb`` command-line flag to turn off that + buffering. Please note that this should not be used for production + runs, since turning off buffering usually has a significant negative + impact on performance (even worse than :doc:`thermo_modify flush yes + `). Sometimes LAMMPS will print a WARNING to the + screen and logfile and continue on; you can decide if the WARNING is + important or not, but as a general rule do not ignore warnings that + you not understand. A WARNING message that is generated in the middle + of a run is only printed to the screen, not to the logfile, to avoid + cluttering up thermodynamic output. If LAMMPS crashes or hangs + without generating an error message first then it could be a bug + (see :doc:`this section `). -Illegal arithmetic can cause LAMMPS to run slow or crash. This is -typically due to invalid physics and numerics that your simulation is -computing. If you see wild thermodynamic values or NaN values in your -LAMMPS output, something is wrong with your simulation. If you -suspect this is happening, it is a good idea to print out -thermodynamic info frequently (e.g. every timestep) via the -:doc:`thermo ` so you can monitor what is happening. -Visualizing the atom movement is also a good idea to ensure your model -is behaving as you expect. +- LAMMPS runs in the available memory a processor allows to be + allocated. Most reasonable MD runs are compute limited, not memory + limited, so this should not be a bottleneck on most platforms. Almost + all large memory allocations in the code are done via C-style malloc's + which will generate an error message if you run out of memory. + Smaller chunks of memory are allocated via C++ "new" statements. If + you are unlucky you could run out of memory just when one of these + small requests is made, in which case the code will crash or hang (in + parallel). -In parallel, one way LAMMPS can hang is due to how different MPI -implementations handle buffering of messages. If the code hangs -without an error message, it may be that you need to specify an MPI -setting or two (usually via an environment variable) to enable -buffering or boost the sizes of messages that can be buffered. +- Illegal arithmetic can cause LAMMPS to run slow or crash. This is + typically due to invalid physics and numerics that your simulation is + computing. If you see wild thermodynamic values or NaN values in your + LAMMPS output, something is wrong with your simulation. If you + suspect this is happening, it is a good idea to print out + thermodynamic info frequently (e.g. every timestep) via the + :doc:`thermo ` so you can monitor what is happening. + Visualizing the atom movement is also a good idea to ensure your model + is behaving as you expect. + +- When running in parallel with MPI, one way LAMMPS can hang is because + LAMMPS has come across an error condition, but only on one or a few + MPI processes and not all of them. LAMMPS has two different "stop + with an error message" functions and the correct one has to be called + or else it will hang. diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst index 4b510f4902..db75259c7b 100644 --- a/doc/src/Errors_details.rst +++ b/doc/src/Errors_details.rst @@ -51,8 +51,11 @@ Parallel versus serial ^^^^^^^^^^^^^^^^^^^^^^ Issues where something is "lost" or "missing" often exhibit that issue -only when running in parallel. That doesn't mean there is no problem, -only the symptoms are not triggering an error quickly. Correspondingly, +*only* when running in parallel. That doesn't mean there is no problem +when running in serial, only the symptoms are not triggering an error. +This may be because there is no domain decomposition with just one +processor and thus all atoms are accessible, or it may be because the +problem will manifest faster with smaller subdomains. Correspondingly, errors may be triggered faster with more processors and thus smaller sub-domains. @@ -244,6 +247,25 @@ equal style (or similar) variables can only be expanded before the box is defined if they do not reference anything that cannot be defined before the box (e.g. a compute or fix reference or a thermo keyword). +.. _hint13: + +Illegal ... command +^^^^^^^^^^^^^^^^^^^ + +These are a catchall error messages that used to be used a lot in LAMMPS +(also programmers are sometimes lazy). They usually include the name of +the source file and the line where the error happened. This can be used +to track down what caused the error (most often some form of syntax error) +by looking at the source code. However, this has two disadvantages: 1. one +has to check the source file from the exact same LAMMPS version, or else +the line number would be different or the core may have been rewritten and +that specific error does not exist anymore. + +The LAMMPS developers are committed to replace these too generic error +messages with more descriptive errors, e.g. listing *which* keyword was +causing the error, so that it will be much simpler to look up the +correct syntax in the manual (and without referring to the source code). + ------ .. _err0001: @@ -1029,13 +1051,15 @@ Even though the LAMMPS error message recommends to increase the "one" parameter, this may not always be the correct solution. The neighbor list overflow can also be a symptom for some other error that cannot be easily detected. For example, a frequent reason for an (unexpected) -high density are incorrect box boundaries (since LAMMPS wraps atoms back +high density are incorrect box dimensions (since LAMMPS wraps atoms back into the principal box with periodic boundaries) or coordinates provided -as fractional coordinates. In both cases, LAMMPS cannot easily know -whether the input geometry has such a high density (and thus requiring -more neighbor list storage per atom) by intention. Rather than blindly -increasing the "one" parameter, it is thus worth checking if this is -justified by the combination of density and cutoff. +as fractional coordinates (LAMMPS does not support this for data files). +In both cases, LAMMPS cannot easily know whether the input geometry has +such a high density (and thus requiring more neighbor list storage per +atom) on purpose or by accident. Rather than blindly increasing the +"one" parameter, it is thus worth checking if this is justified by the +combination of density and cutoff. This is particularly recommended +when using some tool(s) to convert input or data files. When boosting (= increasing) the "one" parameter, it is recommended to also increase the value for the "page" parameter to maintain the ratio diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 0a8434f63d..0fd9697344 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -69,10 +69,11 @@ statement. Internally, it will call either :cpp:func:`lammps_open_fortran` or :cpp:func:`lammps_open_no_mpi` from the C library API to create the class instance. All arguments are optional and :cpp:func:`lammps_mpi_init` will be called automatically -if it is needed. Similarly, a possible call to -:cpp:func:`lammps_mpi_finalize` is integrated into the :f:func:`close` -function and triggered with the optional logical argument set to -``.TRUE.``. Here is a simple example: +if it is needed. Similarly, optional calls to +:cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize`, +:cpp:func:`lammps_python_finalize`, and :cpp:func:`lammps_plugin_finalize` +are integrated into the :f:func:`close` function and triggered with the +optional logical argument set to ``.TRUE.``. Here is a simple example: .. code-block:: fortran @@ -521,8 +522,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type This method will close down the LAMMPS instance through calling :cpp:func:`lammps_close`. If the *finalize* argument is present and has a value of ``.TRUE.``, then this subroutine also calls - :cpp:func:`lammps_kokkos_finalize` and - :cpp:func:`lammps_mpi_finalize`. + :cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_mpi_finalize`, + :cpp:func:`lammps_python_finalize`, and :cpp:func:`lammps_plugin_finalize`. :o finalize: shut down the MPI environment of the LAMMPS library if ``.TRUE.``. @@ -530,6 +531,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type :to: :cpp:func:`lammps_close` :to: :cpp:func:`lammps_mpi_finalize` :to: :cpp:func:`lammps_kokkos_finalize` + :to: :cpp:func:`lammps_python_finalize` + :to: :cpp:func:`lammps_plugin_finalize` -------- @@ -2096,7 +2099,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- -.. f:subroutine:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) +.. f:function:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) This method calls :cpp:func:`lammps_create_atoms` to create additional atoms from a given list of coordinates and a list of atom types. Additionally, @@ -2125,6 +2128,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type will be created, not dropped, and the box dimensions will be extended. Default is ``.FALSE.`` :otype bexpand: logical,optional + :r atoms: number of created atoms + :rtype atoms: integer(c_int) :to: :cpp:func:`lammps_create_atoms` .. note:: @@ -2149,6 +2154,18 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: create_molecule(id, jsonstr) + + Add molecule template from string with JSON data + + .. versionadded:: TBD + + :p character(len=\*) id: desired molecule-ID + :p character(len=\*) jsonstr: string with JSON data defining the molecule template + :to: :cpp:func:`lammps_create_molecule` + +-------- + .. f:function:: find_pair_neighlist(style[, exact][, nsub][, reqid]) Find index of a neighbor list requested by a pair style. diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index cdc4efd737..5b7d991e6b 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -93,6 +93,7 @@ Packages howto Howto_manifold Howto_rheo Howto_spins + Howto_apip Tutorials howto =============== diff --git a/doc/src/Howto_apip.rst b/doc/src/Howto_apip.rst new file mode 100644 index 0000000000..7f47c7cf25 --- /dev/null +++ b/doc/src/Howto_apip.rst @@ -0,0 +1,225 @@ +Adaptive-precision interatomic potentials (APIP) +================================================ + +The :ref:`PKG-APIP ` enables use of adaptive-precision potentials +as described in :ref:`(Immel) `. +In the context of this package, precision refers to the accuracy of an interatomic +potential. + +Modern machine-learning (ML) potentials translate the accuracy of DFT +simulations into MD simulations, i.e., ML potentials are more accurate +compared to traditional empirical potentials. +However, this accuracy comes at a cost: there is a considerable performance +gap between the evaluation of classical and ML potentials, e.g., the force +calculation of a classical EAM potential is 100-1000 times faster compared +to the ML-based ACE method. +The evaluation time difference results in a conflict between large time and +length scales on the one hand and accuracy on the other. +This conflict is resolved by an APIP model for simulations, in which the highest precision +is required only locally but not globally. + +An APIP model uses a precise but +expensive ML potential only for a subset of atoms, while a fast +potential is used for the remaining atoms. +Whether the precise or the fast potential is used is determined +by a continuous switching parameter :math:`\lambda_i` that can be defined for each +atom :math:`i`. +The switching parameter can be adjusted dynamically during a simulation or +kept constant as explained below. + +The potential energy :math:`E_i` of an atom :math:`i` described by an +adaptive-precision +interatomic potential is given by :ref:`(Immel) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides how the potential energies are weighted. + +Adaptive-precision saves computation time when the computation of the +precise potential is not required for many atoms, i.e., when +:math:`\lambda_i=1` applies for many atoms. + +The currently implemented potentials are: + +.. list-table:: + :header-rows: 1 + + * - Fast potential + - Precise potential + * - :doc:`ACE ` + - :doc:`ACE ` + * - :doc:`EAM ` + - + +In theory, any short-range potential can be used for an adaptive-precision +interatomic potential. How to implement a new (fast or precise) +adaptive-precision +potential is explained in :ref:`here `. + +The switching parameter :math:`\lambda_i` that combines the two potentials +can be dynamically calculated during a +simulation. +Alternatively, one can set a constant switching parameter before the start +of a simulation. +To run a simulation with an adaptive-precision potential, one needs the +following components: + +.. tabs:: + + .. tab:: dynamic switching parameter + + #. :doc:`atom_style apip ` so that the switching parameter :math:`\lambda_i` can be stored. + #. A fast potential: :doc:`eam/apip ` or :doc:`pace/fast/apip `. + #. A precise potential: :doc:`pace/precise/apip `. + #. :doc:`pair_style lambda/input/apip ` to calculate :math:`\lambda_i^\text{input}`, from which :math:`\lambda_i` is calculated. + #. :doc:`fix lambda/apip ` to calculate the switching parameter :math:`\lambda_i`. + #. :doc:`pair_style lambda/zone/apip ` to calculate the spatial transition zone of the switching parameter. + #. :doc:`pair_style hybrid/overlay ` to combine the previously mentioned pair_styles. + #. :doc:`fix lambda_thermostat/apip ` to conserve the energy when switching parameters change. + #. :doc:`fix atom_weight/apip ` to approximate the load caused by every atom, as the computations of the pair_styles are only required for a subset of atoms. + #. :doc:`fix balance ` to perform dynamic load balancing with the calculated load. + + .. tab:: constant switching parameter + + #. :doc:`atom_style apip ` so that the switching parameter :math:`\lambda_i` can be stored. + #. A fast potential: :doc:`eam/apip ` or :doc:`pace/fast/apip `. + #. A precise potential: :doc:`pace/precise/apip `. + #. :doc:`set ` command to set the switching parameter :math:`\lambda_i`. + #. :doc:`pair_style hybrid/overlay ` to combine the previously mentioned pair_styles. + #. :doc:`fix atom_weight/apip ` to approximate the load caused by every atom, as the computations of the pair_styles are only required for a subset of atoms. + #. :doc:`fix balance ` to perform dynamic load balancing with the calculated load. + +---------- + +Example +""""""" +.. note:: + + How to select the values of the parameters of an adaptive-precision + interatomic potential is discussed in detail in :ref:`(Immel) `. + + +.. tabs:: + + .. tab:: dynamic switching parameter + + Lines like these would appear in the input script: + + + .. code-block:: LAMMPS + + atom_style apip + comm_style tiled + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + fix 2 all lambda/apip 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + fix 3 all lambda_thermostat/apip N_rescaling 200 + fix 4 all atom_weight/apip 100 eam ace lambda/input lambda/zone all + + variable myweight atom f_4 + + fix 5 all balance 100 1.1 rcb weight var myweight + + First, the :doc:`atom_style apip ` and the communication style are set. + + .. note:: + Note, that :doc:`comm_style ` *tiled* is required for the style *rcb* of + :doc:`fix balance `, but not for APIP. + However, the flexibility offered by the balancing style *rcb*, compared to the + balancing style *shift*, is advantageous for APIP. + + An adaptive-precision EAM-ACE potential, for which the switching parameter + :math:`\lambda` is calculated from the CSP, is defined via + :doc:`pair_style hybrid/overlay `. + The fixes ensure that the switching parameter is calculated, the energy conserved, + the weight for the load balancing calculated and the load-balancing itself is done. + + .. tab:: constant switching parameter + + Lines like these would appear in the input script: + + .. code-block:: LAMMPS + + atom_style apip + comm_style tiled + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu.yace Cu + + # calculate lambda somehow + variable lambda atom ... + set group all apip/lambda v_lambda + + fix 4 all atom_weight/apip 100 eam ace lambda/input lambda/zone all + + variable myweight atom f_4 + + fix 5 all balance 100 1.1 rcb weight var myweight + + First, the :doc:`atom_style apip ` and the communication style are set. + + .. note:: + Note, that :doc:`comm_style ` *tiled* is required for the style *rcb* of + :doc:`fix balance `, but not for APIP. + However, the flexibility offered by the balancing style *rcb*, compared to the + balancing style *shift*, is advantageous for APIP. + + An adaptive-precision EAM-ACE potential is defined via + :doc:`pair_style hybrid/overlay `. + The switching parameter :math:`\lambda_i` of the adaptive-precision + EAM-ACE potential is set via the :doc:`set command `. + The parameter is not updated during the simulation. + Therefore, the potential is conservative. + The fixes ensure that the weight for the load balancing is calculated + and the load-balancing itself is done. + +---------- + +.. _implementing_new_apip_styles: + +Implementing new APIP pair styles +""""""""""""""""""""""""""""""""" + +One can introduce adaptive-precision to an existing pair style by modifying +the original pair style. +One should calculate the force +:math:`F_i = - \nabla_i \sum_j E_j^\text{original}` for a fast potential or +:math:`F_i = - (1-\nabla_i) \sum_j E_j^\text{original}` for a precise +potential from the original potential +energy :math:`E_j^\text{original}` to see where the switching parameter +:math:`\lambda_i` needs to be introduced in the force calculation. +The switching parameter :math:`\lambda_i` is known for all atoms :math:`i` +in force calculation routine. +One needs to introduce an abortion criterion based on :math:`\lambda_i` to +ensure that all not required calculations are skipped and compute time can +be saved. +Furthermore, one needs to provide the number of calculations and measure the +computation time. +Communication within the force calculation needs to be prevented to allow +effective load-balancing. +With communication, the load balancer cannot balance few calculations of the +precise potential on one processor with many computations of the fast +potential on another processor. + +All changes in the pair_style pace/apip compared to the pair_style pace +are annotated and commented. +Thus, the pair_style pace/apip can serve as an example for the implementation +of new adaptive-precision potentials. + +---------- + +.. _Immel2025_1: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/Howto_spc.rst b/doc/src/Howto_spc.rst index f84d7797d2..eb44e41de0 100644 --- a/doc/src/Howto_spc.rst +++ b/doc/src/Howto_spc.rst @@ -8,6 +8,18 @@ the two O-H bonds and the H-O-H angle rigid. A bond style of *harmonic* and an angle style of *harmonic* or *charmm* should also be used. +One suitable pair style with cutoff Coulomb would for instance be: + +* :doc:`pair_style lj/cut/coul/cut ` + +These commands are examples for a long-range Coulomb model: + +* :doc:`pair_style lj/cut/coul/long ` +* :doc:`pair_style lj/cut/coul/long/soft ` +* :doc:`kspace_style pppm ` +* :doc:`pair_style lj/long/coul/long ` +* :doc:`kspace_style pppm/disp ` + These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid SPC model. @@ -39,7 +51,9 @@ the SPC and SPC/E models. Below is the code for a LAMMPS input file and a molecule file (``spce.mol``) of SPC/E water for use with the :doc:`molecule command ` demonstrating how to set up a small bulk water system for -SPC/E with rigid bonds. +SPC/E with rigid bonds. For simplicity and speed the example uses a +cutoff Coulomb. Most production simulations require long-range Coulomb +instead. .. code-block:: LAMMPS diff --git a/doc/src/Howto_tip3p.rst b/doc/src/Howto_tip3p.rst index 4b0346ea1a..a432146713 100644 --- a/doc/src/Howto_tip3p.rst +++ b/doc/src/Howto_tip3p.rst @@ -5,17 +5,24 @@ The TIP3P water model as implemented in CHARMM :ref:`(MacKerell) ` specifies a 3-site rigid water molecule with charges and Lennard-Jones parameters assigned to each of the three atoms. -A suitable pair style with cutoff Coulomb would be: +One suitable pair style with cutoff Coulomb would for instance be: * :doc:`pair_style lj/cut/coul/cut ` -or these commands for a long-range Coulomb model: +These commands are examples for a long-range Coulomb model: * :doc:`pair_style lj/cut/coul/long ` * :doc:`pair_style lj/cut/coul/long/soft ` * :doc:`kspace_style pppm ` +* :doc:`pair_style lj/long/coul/long ` * :doc:`kspace_style pppm/disp ` +And these pair styles are compatible with the CHARMM force field: + +* :doc:`pair_style lj/charmm/coul/charmm ` +* :doc:`pair_style lj/charmm/coul/long ` +* :doc:`pair_style lj/charmmfsw/coul/long ` + In LAMMPS the :doc:`fix shake or fix rattle ` command can be used to hold the two O-H bonds and the H-O-H angle rigid. A bond style of :doc:`harmonic ` and an angle style of :doc:`harmonic @@ -100,7 +107,9 @@ ignored. Below is the code for a LAMMPS input file and a molecule file (``tip3p.mol``) of TIP3P water for use with the :doc:`molecule command ` demonstrating how to set up a small bulk water system for -TIP3P with rigid bonds. +TIP3P with rigid bonds. For simplicity and speed the example uses a +cutoff Coulomb. Most production simulations require long-range Coulomb +instead. .. code-block:: LAMMPS diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index 76c470d615..71f6605fb8 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -167,7 +167,9 @@ cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long Below is the code for a LAMMPS input file using the implicit method and the :ref:`TIP3P molecule file `. Because the TIP4P charges are different from TIP3P they need to be reset (or the molecule -file changed): +file changed). For simplicity and speed the example uses a cutoff +Coulomb. Most production simulations require long-range Coulomb +instead. .. code-block:: LAMMPS diff --git a/doc/src/Howto_tip5p.rst b/doc/src/Howto_tip5p.rst index 438e8b4088..9956b6fa0c 100644 --- a/doc/src/Howto_tip5p.rst +++ b/doc/src/Howto_tip5p.rst @@ -87,7 +87,9 @@ atom style full or use :doc:`fix property/atom mol ` so that fix rigid/small can identify rigid bodies by their molecule ID. Also a :doc:`neigh_modify exclude ` command is added to exclude computing intramolecular non-bonded interactions, since those -are removed by the rigid fix anyway: +are removed by the rigid fix anyway. For simplicity and speed the +example uses a cutoff Coulomb. Most production simulations require +long-range Coulomb instead. .. code-block:: LAMMPS diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 717c7b3a9e..30a96c6e5d 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -21,8 +21,8 @@ You can follow the LAMMPS development on 4 different git branches: * **develop** : this branch follows the ongoing development and is updated with every merge commit of a pull request -* **release** : this branch is updated with every "feature release"; - updates are always "fast-forward" merges from *develop* +* **release** : this branch is updated with every "feature release" + and updates are always "fast-forward" merges from *develop* * **maintenance** : this branch collects back-ported bug fixes from the *develop* branch to the *stable* branch. It is used to update the *stable* branch for "stable update releases". diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst index 546db9b3be..5566b04e9b 100644 --- a/doc/src/Library_create.rst +++ b/doc/src/Library_create.rst @@ -11,6 +11,7 @@ This section documents the following functions: - :cpp:func:`lammps_mpi_finalize` - :cpp:func:`lammps_kokkos_finalize` - :cpp:func:`lammps_python_finalize` +- :cpp:func:`lammps_plugin_finalize` - :cpp:func:`lammps_error` -------------------- @@ -119,5 +120,10 @@ calling program. ----------------------- +.. doxygenfunction:: lammps_plugin_finalize + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_error :project: progguide diff --git a/doc/src/Library_scatter.rst b/doc/src/Library_scatter.rst index 4c20b78c4c..93d75cf48e 100644 --- a/doc/src/Library_scatter.rst +++ b/doc/src/Library_scatter.rst @@ -27,6 +27,7 @@ It documents the following functions: - :cpp:func:`lammps_scatter` - :cpp:func:`lammps_scatter_subset` - :cpp:func:`lammps_create_atoms` +- :cpp:func:`lammps_create_molecule` ----------------------- @@ -103,4 +104,8 @@ It documents the following functions: .. doxygenfunction:: lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand) :project: progguide +----------------------- + +.. doxygenfunction:: lammps_create_molecule + :project: progguide diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 870dc8fbf7..2d56257a0e 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -28,6 +28,7 @@ gives those details. * :ref:`ADIOS ` * :ref:`AMOEBA ` + * :ref:`APIP ` * :ref:`ASPHERE ` * :ref:`ATC ` * :ref:`AWPMD ` @@ -186,6 +187,60 @@ provided by the Ponder group in their ---------- +.. _PKG-APIP: + +APIP package +------------ + +**Contents:** + +This package provides adaptive-precision interatomic potentials (APIP) as +described in: + +D. Immel, R. Drautz and G. Sutmann, "Adaptive-precision potentials for +large-scale atomistic simulations", J. Chem. Phys. 162, 114119 (2025) +`link `_ + +Adaptive-precision means, that a fast interatomic potential, such as EAM, +is coupled to a precise interatomic potential, such as ACE. +This package provides the required pair_styles and fixes to run an efficient, +energy-conserving adaptive-precision simulation. + +In the context of this package, precision refers to the accuracy of an interatomic +potential. + +.. _immel2025_doi: https://doi.org/10.1063/5.0245877 + +**Authors:** + +This package was written by David Immel^1, +Ralf Drautz^2 and Godehard Sutmann^1^2. + + ^1: Forschungszentrum Juelich, Juelich, Germany + + ^2: Ruhr-University Bochum, Bochum, Germany + +**Install:** + +The APIP package requires also the installation of ML-PACE, which has +:ref:`specific installation instructions ` on the +:doc:`Build extras ` page. + +**Supporting info:** + +* ``src/APIP``: filenames -> commands +* :doc:`Howto APIP ` +* ``examples/PACKAGES/apip`` +* :doc:`fix atom_weight/apip ` +* :doc:`fix lambda/apip ` +* :doc:`fix lambda_thermostat/apip ` +* :doc:`pair_style eam/apip ` +* :doc:`pair_style lambda/zone/apip ` +* :doc:`pair_style lambda/input/apip ` +* :doc:`pair_style pace/apip ` + +---------- + .. _PKG-ASPHERE: ASPHERE package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index e1b4af694c..2096f27354 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -38,6 +38,11 @@ whether an extra library is needed to build and use the package: - :doc:`AMOEBA and HIPPO howto ` - amoeba - no + * - :ref:`APIP ` + - adaptive-precision interatomic potentials + - :doc:`Howto APIP ` + - ``PACKAGES/apip`` + - ext * - :ref:`ASPHERE ` - aspherical particle models - :doc:`Howto spherical ` diff --git a/doc/src/Python_call.rst b/doc/src/Python_call.rst index 796adfe1c0..338b7f85bb 100644 --- a/doc/src/Python_call.rst +++ b/doc/src/Python_call.rst @@ -5,18 +5,28 @@ LAMMPS has several commands which can be used to invoke Python code directly from an input script: * :doc:`python ` -* :doc:`variable python ` +* :doc:`python-style variables ` +* :doc:`equal-style and atom-style variables with formulas containing Python function wrappers ` * :doc:`fix python/invoke ` * :doc:`pair_style python ` -The :doc:`python ` command which can be used to define and -execute a Python function that you write the code for. The Python -function can also be assigned to a LAMMPS python-style variable via -the :doc:`variable ` command. Each time the variable is +The :doc:`python ` command can be used to define and execute a +Python function that you write the code for. The Python function can +also be assigned to a LAMMPS python-style variable via the +:doc:`variable ` command. Each time the variable is evaluated, either in the LAMMPS input script itself, or by another LAMMPS command that uses the variable, this will trigger the Python function to be invoked. +The Python function can also be referenced in the formula used to +define an :doc:`equal-style or atom-style variable `, using +the syntax for a :doc:`Python function wrapper `. This make +it easy to pass LAMMPS-related arguments to the Python function, as +well as to invoke it whenever the equal- or atom-style variable is +evaluated. For an atom-style variable it means the Python function +can be invoked once per atom, using per-atom properties as arguments +to the function. + The Python code for the function can be included directly in the input script or in an auxiliary file. The function can have arguments which are mapped to LAMMPS variables (also defined in the input script) and diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 521cfe5f16..bb59f72fb3 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -92,6 +92,7 @@ Miscellaneous tools * :ref:`LAMMPS coding standards ` * :ref:`emacs ` * :ref:`i-PI ` + * :ref:`JSON support ` * :ref:`kate ` * :ref:`LAMMPS-GUI ` * :ref:`LAMMPS magic patterns for file(1) ` @@ -364,7 +365,7 @@ These tools were provided by Aidan Thompson at Sandia .. _fep: fep tool ------------------- +-------- The tools/fep directory contains Python scripts useful for post-processing results from performing free-energy perturbation @@ -379,7 +380,7 @@ See README file in the tools/fep directory. .. _ipi: i-PI tool -------------------- +--------- .. versionchanged:: 27June2024 @@ -432,6 +433,87 @@ tools/createatoms tool's input file. ---------- +.. _json: + +JSON support files +------------------ + +.. versionadded:: 12June2025 + +The ``tools/json`` directory contains files and tools to support +using `JSON format `_ files in LAMMPS. +Currently only the :doc:`molecule command ` supports +files in JSON format directly, but this is planned to be expanded +in the future. + +JSON file validation +^^^^^^^^^^^^^^^^^^^^ + +The JSON syntax is independent of its content, and thus the data in the +file must follow suitable conventions to be correctly parsed during +input. This can be done in a portable fashion using a `JSON schema file +`_ (which is in JSON format as well) to define +those conventions. A suitable JSON validator software can then validate +JSON files against the requirements. Validating a particular JSON file +against a schema ensures that both, the syntax *and* the conventions +are followed. This is useful when writing or editing JSON files in a +text editor or when writing a pre-processing script or tool to create +JSON files for a specific purpose in LAMMPS. It **cannot** check +whether the file contents are physically meaningful, though. + +One such validator tool is `check-jsonschema +`_ which is written in Python +and can be installed using the `pip Python package manager +`_, best in a virtual environment as shown below (for +a Bourne Shell command line): + +.. code-block:: sh + + python -m venv validate-json + source validate-json/bin/activate + pip install --upgrade pip + pip install check-jsonschema + +To validate a specific JSON file against a provided schema (here for +a :doc:`molecule command file ` you would then run for example: + +.. code-block:: sh + + check-jsonschema --schemafile molecule-schema.json tip3p.json + +The latest schema files are also maintained and available for download +at https://download.lammps.org/json . This enables validation of JSON +files even if the LAMMPS sources are not locally available. Example: + +.. code-block:: sh + + check-jsonschema --schemafile https://download.lammps.org/json/molecule-schema.json tip3p.json + +JSON file format normalization +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +There are extensions to the strict JSON format that allow for comments +or ignore additional (dangling) commas. The ``reformat-json.cpp`` tool +will read JSON files in relaxed format, but write it out in strict format. +It is also possible to change the level of indentation from -1 (all data +one long line) to any positive integer value. The original file will be +backed up (.bak added to file name) and then overwritten. + +Manual compilation (it will be automatically included in the CMake build +if building tools is requested during CMake configuration): + +.. code-block:: sh + + g++ -I -o reformat-json reformat-json.cpp + +Usage: + +.. parsed-literal:: + + reformat-json [ ...] + +---------- + .. _kate: kate tool diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 8e9d1073aa..b551a3c8e0 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -10,7 +10,7 @@ Syntax atom_style style args -* style = *amoeba* or *angle* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* +* style = *amoeba* or *angle* or *apip* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* .. parsed-literal:: @@ -117,6 +117,10 @@ the Additional Information section below. - *bond* + "angle data" - :ref:`MOLECULE ` - bead-spring polymers with stiffness + * - *apip* + - *atomic* + apip_lambda, apip_lambda_required, apip_lambda_input, apip_lambda_const, apip_lambda_input_ta, apip_e_fast, apip_e_precise, apip_f_const_lambda, apip_f_dyn_lambda + - :ref:`APIP ` + - adaptive-precision interatomic potentials(APIP), see :doc:`APIP howto ` * - *atomic* - tag, type, x, v, f, image, mask - diff --git a/doc/src/compute_angle_local.rst b/doc/src/compute_angle_local.rst index d4491c6945..5bd1692355 100644 --- a/doc/src/compute_angle_local.rst +++ b/doc/src/compute_angle_local.rst @@ -53,15 +53,17 @@ The value *eng* is the interaction energy for the angle. The value *v_name* can be used together with the *set* keyword to compute a user-specified function of the angle theta. The *name* -specified for the *v_name* value is the name of an :doc:`equal-style variable ` which should evaluate a formula based on a +specified for the *v_name* value is the name of an :doc:`equal-style +variable ` which should evaluate a formula based on a variable which will store the angle theta. This other variable must -be an :doc:`internal-style variable ` defined in the input -script; its initial numeric value can be anything. It must be an -internal-style variable, because this command resets its value -directly. The *set* keyword is used to identify the name of this -other variable associated with theta. +be an :doc:`internal-style variable ` specified by the *set* +keyword. It is an internal-style variable, because this command +resets its value directly. The internal-style variable does not need +to be defined in the input script (though it can be); if it is not +defined, then the *set* option creates an :doc:`internal-style +variable ` with the specified name. -Note that the value of theta for each angle which stored in the +Note that the value of theta for each angle which is stored in the internal variable is in radians, not degrees. As an example, these commands can be added to the bench/in.rhodo @@ -70,7 +72,6 @@ system and output the statistics in various ways: .. code-block:: LAMMPS - variable t internal 0.0 variable cos equal cos(v_t) variable cossq equal cos(v_t)*cos(v_t) diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst index 7ce6f9b15a..74fe4aa3c6 100644 --- a/doc/src/compute_bond_local.rst +++ b/doc/src/compute_bond_local.rst @@ -64,7 +64,7 @@ All these properties are computed for the pair of atoms in a bond, whether the two atoms represent a simple diatomic molecule, or are part of some larger molecule. -.. versionchanged:: TBD +.. versionchanged:: 12Jun2025 The sign of *dx*, *dy*, *dz* is no longer determined by the atom IDs of the bonded atoms but by their order in the bond list to be @@ -130,13 +130,15 @@ moving apart. The value *v_name* can be used together with the *set* keyword to compute a user-specified function of the bond distance. The *name* -specified for the *v_name* value is the name of an :doc:`equal-style variable ` which should evaluate a formula based on a -variable which will store the bond distance. This other variable must -be an :doc:`internal-style variable ` defined in the input -script; its initial numeric value can be anything. It must be an -internal-style variable, because this command resets its value -directly. The *set* keyword is used to identify the name of this -other variable associated with theta. +specified for the *v_name* value is the name of an :doc:`equal-style +variable ` which should evaluate a formula based on a +variable which stores the bond distance. This other variable must be +the :doc:`internal-style variable ` specified by the *set* +keyword. It is an internal-style variable, because this command +resets its value directly. The internal-style variable does not need +to be defined in the input script (though it can be); if it is not +defined, then the *set* option creates an :doc:`internal-style +variable ` with the specified name. As an example, these commands can be added to the bench/in.rhodo script to compute the length\ :math:`^2` of every bond in the system and @@ -144,7 +146,6 @@ output the statistics in various ways: .. code-block:: LAMMPS - variable d internal 0.0 variable dsq equal v_d*v_d compute 1 all property/local batom1 batom2 btype diff --git a/doc/src/compute_dihedral_local.rst b/doc/src/compute_dihedral_local.rst index d809cd39ce..77f467721d 100644 --- a/doc/src/compute_dihedral_local.rst +++ b/doc/src/compute_dihedral_local.rst @@ -45,30 +45,31 @@ interactions. The number of datums generated, aggregated across all processors, equals the number of dihedral angles in the system, modified by the group parameter as explained below. -The value *phi* (:math:`\phi`) is the dihedral angle, as defined in the diagram -on the :doc:`dihedral_style ` doc page. +The value *phi* (:math:`\phi`) is the dihedral angle, as defined in +the diagram on the :doc:`dihedral_style ` doc page. -The value *v_name* can be used together with the *set* keyword to compute a -user-specified function of the dihedral angle :math:`\phi`. The *name* -specified for the *v_name* value is the name of an -:doc:`equal-style variable ` which should evaluate a formula based on -a variable which will store the angle :math:`\phi`. This other variable must -be an :doc:`internal-style variable ` defined in the input -script; its initial numeric value can be anything. It must be an -internal-style variable, because this command resets its value -directly. The *set* keyword is used to identify the name of this -other variable associated with :math:`\phi`. +The value *v_name* can be used together with the *set* keyword to +compute a user-specified function of the dihedral angle :math:`\phi`. +The *name* specified for the *v_name* value is the name of an +:doc:`equal-style variable ` which should evaluate a formula +based on a variable which will store the angle :math:`\phi`. This +other variable must be an :doc:`internal-style variable ` +specified by the *set* keyword. It is an internal-style variable, +because this command resets its value directly. The internal-style +variable does not need to be defined in the input script (though it +can be); if it is not defined, then the *set* option creates an +:doc:`internal-style variable ` with the specified name. -Note that the value of :math:`\phi` for each angle which stored in the internal -variable is in radians, not degrees. +Note that the value of :math:`\phi` for each angle which stored in the +internal variable is in radians, not degrees. As an example, these commands can be added to the bench/in.rhodo -script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every dihedral -angle in the system and output the statistics in various ways: +script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every +dihedral angle in the system and output the statistics in various +ways: .. code-block:: LAMMPS - variable p internal 0.0 variable cos equal cos(v_p) variable cossq equal cos(v_p)*cos(v_p) @@ -100,10 +101,10 @@ no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. -For example, dihedral output from the -:doc:`compute property/local ` command can be combined -with data from this command and output by the :doc:`dump local ` -command in a consistent way. +For example, dihedral output from the :doc:`compute property/local +` command can be combined with data from this +command and output by the :doc:`dump local ` command in a +consistent way. Here is an example of how to do this: diff --git a/doc/src/compute_msd.rst b/doc/src/compute_msd.rst index 8f2726e8a3..5be426e90e 100644 --- a/doc/src/compute_msd.rst +++ b/doc/src/compute_msd.rst @@ -49,8 +49,6 @@ proportional to the diffusion coefficient of the diffusing atoms. The displacement of an atom is from its reference position. This is normally the original position at the time the compute command was issued, unless the *average* keyword is set to *yes*\ . -The value of the displacement will be -0.0 for atoms not in the specified compute group. If the *com* option is set to *yes* then the effect of any drift in the center-of-mass of the group of atoms is subtracted out before the @@ -111,7 +109,10 @@ distance\ :math:`^2` :doc:`units `. Restrictions """""""""""" -Compute *msd* cannot be used with a dynamic group. +Compute *msd* cannot be used with a dynamic group and the number of +atoms in the compute group must not be changed by some fixes like, +for example, :doc:`fix deposit ` or +:doc:`fix evaporate `. Related commands """""""""""""""" diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst index 605bfc8e9e..6c5b0de6cb 100644 --- a/doc/src/compute_pair_local.rst +++ b/doc/src/compute_pair_local.rst @@ -56,7 +56,7 @@ force cutoff distance for that interaction, as defined by the :doc:`pair_style ` and :doc:`pair_coeff ` commands. -.. versionchanged:: TBD +.. versionchanged:: 12Jun2025 The sign of *dx*, *dy*, *dz* is no longer determined by the value of their atom-IDs but by their order in the neighbor list to be diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index 4484c3b697..f370c31f00 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -34,6 +34,8 @@ Syntax i_name, d_name, i2_name[I], d2_name[I], vfrac, s0, espin, eradius, ervel, erforce, rho, drho, e, de, cv, buckling, + apip_lambda, apip_lambda_input, apip_e_fast, + apip_e_precise .. parsed-literal:: @@ -70,6 +72,13 @@ Syntax *i2_name[I]* = Ith column of custom integer array with name *d2_name[I]* = Ith column of custom floating-point array with name + .. parsed-literal:: + + APIP package per-atom properties: + *apip_lambda* = switching parameter + *apip_lambda_input* = input used to calculate the switching parameter + *apip_e_fast,apip_e_precise* = potential energies mixed by the adaptive-precision potential + .. parsed-literal:: PERI package per-atom properties: @@ -162,6 +171,22 @@ segment particles and define the end points of each line segment. *corner2z*, *corner3x*, *corner3y*, *corner3z*, are defined for triangular particles and define the corner points of each triangle. +The accessible quantities from the :doc:`APIP package ` are +explained in the doc pages of this package in detail. +In short: *apip_lambda* is the switching parameter :math:`\lambda\in[0,1]`, +that is calculated from *apip_lambda_input* and that mixes the energies +of a fast (*apip_e_fast*) and a precise (*apip_e_precise*) potential +into an adaptive-precision energy. + +.. note:: + + The energy according to the fast and the precise potential are only + computed for the subset of atoms, for which it is required, i.e., + for an atom :math:`i` with :math:`\lambda_i=1` one does not need + :math:`E_i^\text{precise}` and with :math:`\lambda_i=0` one does + not need :math:`E_i^\text{fast}`. + + In addition, the various per-atom quantities listed above for specific packages are only accessible by this command. diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 6d3604215c..a29d8352a3 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -396,7 +396,7 @@ correct number of particles are inserted, in a perfectly random fashion. Which lattice sites are selected will change with the number of processors used. -.. versionadded:: TBD +.. versionadded:: 12Jun2025 The *group* keyword adds the newly created atoms to the named :doc:`group `. If the group does not yet exist it will be @@ -416,24 +416,23 @@ atom, based on its coordinates. They apply to all styles except *single*. The *name* specified for the *var* keyword is the name of an :doc:`equal-style variable ` that should evaluate to a zero or non-zero value based on one or two or three variables that -will store the *x*, *y*, or *z* coordinates of an atom (one variable per -coordinate). If used, these other variables must be -:doc:`internal-style variables ` defined in the input -script; their initial numeric value can be anything. They must be -internal-style variables, because this command resets their values -directly. The *set* keyword is used to identify the names of these -other variables, one variable for the *x*-coordinate of a created atom, -one for *y*, and one for *z*. +will store the *x*, *y*, or *z* coordinates of an atom (one variable +per coordinate). If used, these other variables must be specified by +the *set* keyword. They are internal-style variable, because this +command resets their values directly. The internal-style variables do +not need to be defined in the input script (though they can be); if +one (or more) is not defined, then the *set* option creates an +:doc:`internal-style variable ` with the specified name. .. figure:: img/sinusoid.jpg :figwidth: 50% :align: right :target: _images/sinusoid.jpg -When an atom is created, its :math:`(x,y,z)` coordinates become the values for -any *set* variable that is defined. The *var* variable is then -evaluated. If the returned value is 0.0, the atom is not created. If -it is non-zero, the atom is created. +When an atom is about to be created, its :math:`(x,y,z)` coordinates +become the values for any *set* variable that is defined. The *var* +variable is then evaluated. If the returned value is 0.0, the atom is +not created. If it is non-zero, the atom is created. As an example, these commands can be used in a 2d simulation, to create a sinusoidal surface. Note that the surface is "rough" due to @@ -456,8 +455,6 @@ converts lattice spacings to distance. region box block 0 $x 0 $y -0.5 0.5 create_box 1 box - variable xx internal 0.0 - variable yy internal 0.0 variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" create_atoms 1 box var v set x xx set y yy write_dump all atom sinusoid.lammpstrj diff --git a/doc/src/fix.rst b/doc/src/fix.rst index bb0545e406..26a3453e58 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -201,6 +201,7 @@ accelerated styles exist. * :doc:`append/atoms ` - append atoms to a running simulation * :doc:`atc ` - initiates a coupled MD/FE simulation * :doc:`atom/swap ` - Monte Carlo atom type swapping +* :doc:`atom_weight/apip ` - compute atomic load of an :doc:`APIP potential ` for load balancing * :doc:`ave/atom ` - compute per-atom time-averaged quantities * :doc:`ave/chunk ` - compute per-chunk time-averaged quantities * :doc:`ave/correlate ` - compute/output time correlations @@ -270,6 +271,7 @@ accelerated styles exist. * :doc:`imd ` - implements the "Interactive MD" (IMD) protocol * :doc:`indent ` - impose force due to an indenter * :doc:`ipi ` - enable LAMMPS to run as a client for i-PI path-integral simulations +* :doc:`lambda/apip ` - compute switching parameter, that controls the precision of an :doc:`APIP potential ` * :doc:`langevin ` - Langevin temperature control * :doc:`langevin/drude ` - Langevin temperature control of Drude oscillators * :doc:`langevin/eff ` - Langevin temperature control for the electron force field model @@ -278,6 +280,7 @@ accelerated styles exist. * :doc:`lb/momentum ` - :doc:`fix momentum ` replacement for use with a lattice-Boltzmann fluid * :doc:`lb/viscous ` - :doc:`fix viscous ` replacement for use with a lattice-Boltzmann fluid * :doc:`lineforce ` - constrain atoms to move in a line +* :doc:`lambda_thermostat/apip ` - apply energy conserving correction for an :doc:`APIP potential ` * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization * :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) * :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) @@ -292,7 +295,6 @@ accelerated styles exist. * :doc:`mvv/tdpd ` - constant temperature DPD using the modified velocity-Verlet algorithm * :doc:`neb ` - nudged elastic band (NEB) spring forces * :doc:`neb/spin ` - nudged elastic band (NEB) spring forces for spins -* :doc:`neighbor/swap ` - kinetic Monte Carlo (kMC) atom swapping * :doc:`nonaffine/displacement ` - calculate nonaffine displacement of atoms * :doc:`nph ` - constant NPH time integration via Nose/Hoover * :doc:`nph/asphere ` - NPH for aspherical particles diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index f737fc750f..b7d7d22642 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -440,7 +440,7 @@ this fix uses to reset theta0 needs to generate values in radians. ---------- -.. versionadded:: TBD +.. versionadded:: 12Jun2025 The *dihedral* keyword uses the specified variable to change the value of a dihedral coefficient over time, very similar to how the *angle* keyword diff --git a/doc/src/fix_atom_weight_apip.rst b/doc/src/fix_atom_weight_apip.rst new file mode 100644 index 0000000000..23aeb3d9ae --- /dev/null +++ b/doc/src/fix_atom_weight_apip.rst @@ -0,0 +1,143 @@ +.. index:: fix atom_weight/apip + +fix atom_weight/apip command +============================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID atom_weight/apip nevery fast_potential precise_potential lambda_input lambda_zone group_lambda_input [no_rescale] + +* ID, group-ID are documented in :doc:`fix ` command +* atom_weight/apip = style name of this fix command +* nevery = perform load calculation every this many steps +* fast_potential = *eam* or *ace* for time measurements of the corresponding pair_style or float for constant time +* precise_potential = *ace* for a time measurement of the pair_style pace/apip or float for constant time +* lambda_input = *lambda/input* for a time measurement of pair_style lambda/input/apip or float for constant time +* lambda_zone = *lambda/zone* for a time measurement of pair_style lambda/zone/apip or float for constant time +* group_lambda_input = group-ID of the group for which lambda_input is computed +* no_rescale = do not rescale the work per processor to the measured total force-computation time + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all atom_weight/apip 50 eam ace lambda/input lambda/zone all + fix 2 all atom_weight/apip 50 1e-05 0.0004 4e-06 4e-06 all + fix 2 all atom_weight/apip 50 ace ace 4e-06 4e-06 all no_rescale + +Description +""""""""""" + +This command approximates the load every atom causes when an +adaptive-precision interatomic potential (APIP) according to +:ref:`(Immel) ` is used. +This approximated load can be saved as atomic variable and +used as input for the dynamic load balancing via the +:doc:`fix balance ` command. + +An adaptive-precision potential like :doc:`eam/apip ` +and :doc:`pace/apip ` is calculated only +for a subset of atoms. +The switching parameter that determines per atom, which potential energy is +used, can be also calculated by +:doc:`pair_style lambda/input/apip `. +A spatial switching zone, that ensures a smooth transition between two +different interatomic potentials, can be calculated by +:doc:`pair_style lambda/zone/apip `. +Thus, there are up to four force-subroutines, that are computed only for a +subset of atoms and combined via the pair_style :doc:`hybrid/overlay `. +For all four force-subroutines, the average work per atom is be measured +per processor by the corresponding pair_style. +This fix extracts these measurements of the pair styles every *nevery* +steps. The average compute times are used to calculates a per-atom vector with +the approximated atomic weight, whereas the average compute time of the four +subroutines contributes only to the load of atoms, for which the corresponding +subroutine was calculated. +If not disabled via *no_rescale*, the so calculated load is +rescaled per processor so that the total atomic compute time matches the +also measured total compute time of the whole pair_style. +This atomic weight is intended to be used +as input for :doc:`fix balance `: + +.. code-block:: LAMMPS + + variable nevery equal 10 + fix weight_atom all atom_weight/apip ${nevery} eam ace lambda/input lambda/zone all + variable myweight atom f_weight_atom + fix balance all balance ${nevery} 1.1 rcb weight var myweight + +Furthermore, this fix provides the over the processors averaged compute time of the +four pair_styles, which are used to approximate the atomic weight, as vector. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. + +This fix produces a per-atom vector that contains the atomic +weight of each atom. +The per-atom vector can only be accessed on timesteps that are multiples +of *nevery*. + +Furthermore, this fix computes a global vector of length 4 with +statistical information about the four different (possibly) +measured compute times per force subroutine. The four +values in the vector are as follows: + + #. average compute time for one atom using the fast pair_style + #. average compute time for one atom using the precise pair_style + #. average compute time of lambda/input/apip for one atom + #. average compute time of lambda/zone/apip for one atom + +The compute times are computed as average of all processors that +measured at least one computation of the corresponding style. +The vector values calculated by this fix are "intensive" and +updated whenever the per-atom vector is computed, i.e., in +timesteps that are multiples of *nevery*. + +The vector and the per-atom vector can be accessed by various +:doc:`output commands `. + + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix balance `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, + +Default +""""""" + +*no_rescale* is not used by default. + +---------- + +.. _Immel2025_2: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_ave_moments.rst b/doc/src/fix_ave_moments.rst index b80cdf5db9..252e9d8910 100644 --- a/doc/src/fix_ave_moments.rst +++ b/doc/src/fix_ave_moments.rst @@ -50,7 +50,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 12Jun2025 Using one or more values as input, calculate the moments of the underlying (population) distributions based on samples collected every few time diff --git a/doc/src/fix_controller.rst b/doc/src/fix_controller.rst index fc8186ef29..4e0414ca92 100644 --- a/doc/src/fix_controller.rst +++ b/doc/src/fix_controller.rst @@ -98,52 +98,53 @@ the following dynamic equation: \frac{dc}{dt} = -\alpha (K_p e + K_i \int_0^t e \, dt + K_d \frac{de}{dt} ) -where *c* is the continuous time analog of the control variable, -*e* =\ *pvar*\ -\ *setpoint* is the error in the process variable, and -:math:`\alpha`, :math:`K_p`, :math:`K_i` , and :math:`K_d` are constants -set by the corresponding -keywords described above. The discretized version of this equation is: +where *c* is the continuous time analog of the control variable, *e* +=\ *pvar*\ -\ *setpoint* is the error in the process variable, and +:math:`\alpha`, :math:`K_p`, :math:`K_i` , and :math:`K_d` are +constants set by the corresponding keywords described above. The +discretized version of this equation is: .. math:: c_n = c_{n-1} -\alpha \left( K_p \tau e_n + K_i \tau^2 \sum_{i=1}^n e_i + K_d (e_n - e_{n-1}) \right) -where :math:`\tau = \mathtt{Nevery} \cdot \mathtt{timestep}` is the time -interval between updates, -and the subscripted variables indicate the values of *c* and *e* at -successive updates. +where :math:`\tau = \mathtt{Nevery} \cdot \mathtt{timestep}` is the +time interval between updates, and the subscripted variables indicate +the values of *c* and *e* at successive updates. From the first equation, it is clear that if the three gain values :math:`K_p`, :math:`K_i`, :math:`K_d` are dimensionless constants, -then :math:`\alpha` must have -units of [unit *cvar*\ ]/[unit *pvar*\ ]/[unit time] e.g. [ eV/K/ps -]. The advantage of this unit scheme is that the value of the -constants should be invariant under a change of either the MD timestep -size or the value of *Nevery*\ . Similarly, if the LAMMPS :doc:`unit style ` is changed, it should only be necessary to change -the value of :math:`\alpha` to reflect this, while leaving :math:`K_p`, -:math:`K_i`, and :math:`K_d` unaltered. +then :math:`\alpha` must have units of [unit *cvar*\ ]/[unit *pvar*\ +]/[unit time] e.g. [ eV/K/ps ]. The advantage of this unit scheme is +that the value of the constants should be invariant under a change of +either the MD timestep size or the value of *Nevery*\ . Similarly, if +the LAMMPS :doc:`unit style ` is changed, it should only be +necessary to change the value of :math:`\alpha` to reflect this, while +leaving :math:`K_p`, :math:`K_i`, and :math:`K_d` unaltered. When choosing the values of the four constants, it is best to first pick a value and sign for :math:`\alpha` that is consistent with the -magnitudes and signs of *pvar* and *cvar*\ . The magnitude of :math:`K_p` -should then be tested over a large positive range keeping :math:`K_i = K_d =0`. -A good value for :math:`K_p` will produce a fast response in *pvar*, -without overshooting the *setpoint*\ . For many applications, proportional -feedback is sufficient, and so :math:`K_i = K_d =0` can be used. In cases -where there is a substantial lag time in the response of *pvar* to a change -in *cvar*, this can be counteracted by increasing :math:`K_d`. In situations +magnitudes and signs of *pvar* and *cvar*\ . The magnitude of +:math:`K_p` should then be tested over a large positive range keeping +:math:`K_i = K_d =0`. A good value for :math:`K_p` will produce a +fast response in *pvar*, without overshooting the *setpoint*\ . For +many applications, proportional feedback is sufficient, and so +:math:`K_i = K_d =0` can be used. In cases where there is a +substantial lag time in the response of *pvar* to a change in *cvar*, +this can be counteracted by increasing :math:`K_d`. In situations where *pvar* plateaus without reaching *setpoint*, this can be -counteracted by increasing :math:`K_i`. In the language of Charles Dickens, -:math:`K_p` represents the error of the present, :math:`K_i` the error of -the past, and :math:`K_d` the error yet to come. +counteracted by increasing :math:`K_i`. In the language of Charles +Dickens, :math:`K_p` represents the error of the present, :math:`K_i` +the error of the past, and :math:`K_d` the error yet to come. Because this fix updates *cvar*, but does not initialize its value, -the initial value :math:`c_0` is that assigned by the user in the input script via -the :doc:`internal-style variable ` command. This value is -used (by every other LAMMPS command that uses the variable) until this -fix performs its first update of *cvar* after *Nevery* timesteps. On -the first update, the value of the derivative term is set to zero, -because the value of :math:`e_{n-1}` is not yet defined. +the initial value :math:`c_0` is that assigned by the user in the +input script via the :doc:`internal-style variable ` +command. This value is used (by every other LAMMPS command that uses +the variable) until this fix performs its first update of *cvar* after +*Nevery* timesteps. On the first update, the value of the derivative +term is set to zero, because the value of :math:`e_{n-1}` is not yet +defined. ---------- @@ -154,21 +155,23 @@ must produce a global quantity, not a per-atom or local quantity. If *pvar* begins with "c\_", a compute ID must follow which has been previously defined in the input script and which generates a global -scalar or vector. See the individual :doc:`compute ` doc page -for details. If no bracketed integer is appended, the scalar +scalar or vector. See the individual :doc:`compute ` doc +page for details. If no bracketed integer is appended, the scalar calculated by the compute is used. If a bracketed integer is appended, the Ith value of the vector calculated by the compute is -used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS `. +used. Users can also write code for their own compute styles and +:doc:`add them to LAMMPS `. If *pvar* begins with "f\_", a fix ID must follow which has been previously defined in the input script and which generates a global scalar or vector. See the individual :doc:`fix ` page for details. Note that some fixes only produce their values on certain timesteps, which must be compatible with when fix controller -references the values, or else an error results. If no bracketed integer -is appended, the scalar calculated by the fix is used. If a bracketed -integer is appended, the Ith value of the vector calculated by the fix -is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS `. +references the values, or else an error results. If no bracketed +integer is appended, the scalar calculated by the fix is used. If a +bracketed integer is appended, the Ith value of the vector calculated +by the fix is used. Users can also write code for their own fix style +and :doc:`add them to LAMMPS `. If *pvar* begins with "v\_", a variable name must follow which has been previously defined in the input script. Only equal-style variables @@ -182,19 +185,21 @@ variable. The target value *setpoint* for the process variable must be a numeric value, in whatever units *pvar* is defined for. -The control variable *cvar* must be the name of an :doc:`internal-style variable ` previously defined in the input script. Note -that it is not specified with a "v\_" prefix, just the name of the -variable. It must be an internal-style variable, because this fix -updates its value directly. Note that other commands can use an -equal-style versus internal-style variable interchangeably. +The control variable *cvar* must be the name of an +:doc:`internal-style variable ` previously defined in the +input script. Note that it is not specified with a "v\_" prefix, just +the name of the variable. It must be an internal-style variable, +because this fix updates its value directly. Note that other commands +can use an equal-style versus internal-style variable interchangeably. ---------- Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -Currently, no information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +Currently, no information about this fix is written to :doc:`binary +restart files `. None of the :doc:`fix_modify ` +options are relevant to this fix. This fix produces a global vector with 3 values which can be accessed by various :doc:`output commands `. The values can be @@ -211,7 +216,8 @@ variable is in. The vector values calculated by this fix are "extensive". No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 8f88717a00..09cf328fec 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -225,22 +225,25 @@ rotated configuration of the molecule. .. versionadded:: 21Nov2023 -The *var* and *set* keywords can be used together to provide a criterion -for accepting or rejecting the addition of an individual atom, based on its -coordinates. The *name* specified for the *var* keyword is the name of an -:doc:`equal-style variable ` that should evaluate to a zero or -non-zero value based on one or two or three variables that will store the -*x*, *y*, or *z* coordinates of an atom (one variable per coordinate). If -used, these other variables must be :doc:`internal-style variables -` defined in the input script; their initial numeric value can be -anything. They must be internal-style variables, because this command -resets their values directly. The *set* keyword is used to identify the -names of these other variables, one variable for the *x*-coordinate of a -created atom, one for *y*, and one for *z*. When an atom is created, its -:math:`(x,y,z)` coordinates become the values for any *set* variable that -is defined. The *var* variable is then evaluated. If the returned value -is 0.0, the atom is not created. If it is non-zero, the atom is created. -For an example of how to use these keywords, see the +The *var* and *set* keywords can be used together to provide a +criterion for accepting or rejecting the addition of an individual +atom, based on its coordinates. The *name* specified for the *var* +keyword is the name of an :doc:`equal-style variable ` that +should evaluate to a zero or non-zero value based on one or two or +three variables that will store the *x*, *y*, or *z* coordinates of an +atom (one variable per coordinate). If used, these other variables +must be :doc:`internal-style variables ` specified by the +*set* keyword. They must be internal-style variables, because this +command resets their values directly. The internal-style variables do +not need to be defined in the input script (though they can be); if +one (or more) is not defined, then the *set* option creates an +:doc:`internal-style variable ` with the specified name. + +When an atom is about to be created, its :math:`(x,y,z)` coordinates +become the values for any *set* variable that is defined. The *var* +variable is then evaluated. If the returned value is 0.0, the atom is +not created. If it is non-zero, the atom is created. For an example +of how to use the set/var keywords in a similar context, see the :doc:`create_atoms ` command. The *rate* option moves the insertion volume in the z direction (3d) @@ -304,12 +307,13 @@ units of distance or velocity. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This fix writes the state of the deposition to :doc:`binary restart files `. This includes information about how many -particles have been deposited, the random number generator seed, the -next timestep for deposition, etc. See the -:doc:`read_restart ` command for info on how to re-specify -a fix in an input script that reads a restart file, so that the -operation of the fix continues in an uninterrupted fashion. +This fix writes the state of the deposition to :doc:`binary restart +files `. This includes information about how many particles +have been deposited, the random number generator seed, the next +timestep for deposition, etc. See the :doc:`read_restart +` command for info on how to re-specify a fix in an +input script that reads a restart file, so that the operation of the +fix continues in an uninterrupted fashion. .. note:: diff --git a/doc/src/fix_gjf.rst b/doc/src/fix_gjf.rst index 82d283db34..f4ca07519d 100644 --- a/doc/src/fix_gjf.rst +++ b/doc/src/fix_gjf.rst @@ -39,7 +39,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 12Jun2025 Apply a Langevin thermostat as described in :ref:`(Gronbech-Jensen-2020) ` to a group of atoms which models an interaction with a background diff --git a/doc/src/fix_lambda_apip.rst b/doc/src/fix_lambda_apip.rst new file mode 100644 index 0000000000..1fd8175c8d --- /dev/null +++ b/doc/src/fix_lambda_apip.rst @@ -0,0 +1,262 @@ +.. index:: fix lambda/apip + +fix lambda/apip command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda/apip thr_lo thr_hi keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda/apip = style name of this fix command +* thr_lo = value below which :math:`\lambda_i^\text{input}` results in a switching parameter of 1 +* thr_hi = value above which :math:`\lambda_i^\text{input}` results in a switching parameter of 0 +* zero or one keyword/args pairs may be appended +* keyword = *time_averaged_zone* or *min_delta_lambda* or *lambda_non_group* or *store_atomic_stats* or *dump_atomic_history* or *group_fast* or *group_precise* or *group_ignore_lambda_input* + + .. parsed-literal:: + + *time_averaged_zone* args = cut_lo cut_hi history_len_lambda_input history_len_lambda + cut_lo = distance at which the radial function decreases from 1 + cut_hi = distance from which on the radial function is 0 + history_len_lambda_input = number of time steps for which lambda_input is averaged + history_len_lambda = number of time steps for which the switching parameter is averaged + *min_delta_lambda* args = delta + delta = value below which changes of the switching parameter are neglected (>= 0) + *lambda_non_group* args = lambda_ng + lambda_ng = *precise* or *fast* or float + *precise* = assign a constant switching parameter of 0 to atoms, that are not in the group specified by group-ID + *fast* = assign a constant switching parameter of 1 to atoms, that are not in the group specified by group-ID + float = assign this constant switching parameter to atoms, that are not in the group specified by group-ID (0 <= float <= 1) + *group_fast* args = group-ID-fast + group-ID-fast = the switching parameter of 1 is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-fast + *group_precise* args = group-ID-precise + group-ID-precise = the switching parameter of 0 is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-precise + *group_ignore_lambda_input* args = group-ID-ignore-lambda-input + group-ID-ignore-lambda-input = the switching parameter of lambda_ng is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-ignore-lambda-input + *store_atomic_stats* args = none + *dump_atomic_history* args = none + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + fix 2 mobile lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 group_ignore_lambda_input immobile lambda_non_group fast + +Description +""""""""""" +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +potential according to :ref:`(Immel) ` is given by + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential like EAM, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential such as ACE and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. +This fix calculates the switching parameter :math:`\lambda_i` based on the +input provided from :doc:`pair_style lambda/input/apip `. + +The calculation of the switching parameter is described in detail in +:ref:`(Immel) `. +This fix calculates the switching parameter for all atoms in the +:doc:`group ` +described by group-ID, while the value of *lambda_non_group* is used +as switching parameter for all other atoms. + +First, this fix calculates per atom :math:`i` the time averaged input +:math:`\lambda^\text{input}_{\text{avg},i}` from +:math:`\lambda^\text{input}_{i}`, whereas the number of averaged timesteps +can be set via *time_averaged_zone*. + +.. note:: + + :math:`\lambda^\text{input}_{i}` is calculated by + :doc:`pair_style lambda/input/apip `, which needs to be included + in the input script as well. + +The time averaged input :math:`\lambda^\text{input}_{\text{avg},i}` is then +used to calculate the switching parameter + +.. math:: + + \lambda_{0,i}(t) = f^\text{(cut)} \left(\frac{\lambda_{\text{avg},i}^\text{input}(t) - \lambda_\text{lo}^\text{input}}{\lambda_\text{hi}^\text{input} - \lambda_\text{lo}^\text{input}} \right)\,, + +whereas the thresholds :math:`\lambda_\text{hi}^\text{input}` +and :math:`\lambda_\text{lo}^\text{input}` are set by the +values provided as *thr_lo* and *thr_hi* and :math:`f^\text{(cut)}(x)` is a cutoff function +that is 1 for :math:`x\leq 0`, decays from 1 to 0 for :math:`x\in[0,1]`, and +is 0 for :math:`x\geq 1`. +If the *group_precise* argument is used, :math:`\lambda_{0,i}=0` is used for all +atoms :math:`i` assigned to the corresponding :doc:`group `. +If the *group_fast* argument is used, :math:`\lambda_{0,i}=1` is used for all +atoms :math:`i` assigned to the corresponding :doc:`group `. +If an atom is in the groups *group_fast* and *group_precise*, +:math:`\lambda_{0,i}=0` is used. +If the *group_ignore_lambda_input* argument is used, +:math:`\lambda_i^\text{input}` is not computed for all atoms :math:`i` assigned +to the corresponding :doc:`group `; instead, if the value is not already +set by *group_fast* or *group_precise*, the value of *lambda_non_group* is +used. + +.. note:: + + The computation of :math:`\lambda_i^\text{input}` is not required for + atoms that are in the groups *group_fast* and *group_precise*. + Thus, one should use *group_ignore_lambda_input* and prevent the + computation of :math:`\lambda_i^\text{input}` for all atoms, for + which a constant input is used. + +A spatial transition zone between the fast and the precise potential is +introduced via + +.. math:: + + \lambda_{\text{min},i}(t) = \text{min}\left(\left\{1 - (1 -\lambda_{0,j}(t)) f^\text{(cut)}\left(\frac{r_{ij}(t)-r_{\lambda,\text{lo}}}{r_{\lambda,\text{hi}} - r_{\lambda,\text{lo}}}\right) : j \in \Omega_{\lambda,i} \right\}\right)\,, + +whereas the thresholds :math:`r_{\lambda,\text{lo}}` and +:math:`r_{\lambda,\text{hi}}` +of the cutoff function are set via *time_averaged_zone* and +:math:`\Omega_{\lambda,i}` is the set of +neighboring atoms of atom :math:`i`. + +.. note:: + + :math:`\lambda_{\text{min},i}` is calculated by + :doc:`pair_style lambda/zone/apip `, which needs to be included + in the input script as well. + +The switching parameter is smoothed by the calculation of the time average + +.. math:: + + \lambda_{\text{avg},i}(t) = \frac{1}{N_{\lambda,\text{avg}}} \sum_{n=1}^{N_{\lambda,\text{avg}}} \lambda_{\text{min},i}(t - n \Delta t)\,, + +whereas :math:`\Delta t` is the :doc:`timestep ` and +:math:`N_{\lambda,\text{avg}}` is the number of averaged timesteps, that +can be set via *time_averaged_zone*. + +Finally, numerical fluctuations of the switching parameter are suppressed by the usage of + +.. math:: + + \lambda_{i}(t) = \left\{ + \begin{array}{ll} + \lambda_{\text{avg},i}(t) & \text{ for } \left|\lambda_{\text{avg},i}(t) - \lambda_{i}(t-\Delta t)\right|\geq \Delta\lambda_\text{min} \text{ or } \lambda_{\text{avg},i}(t)\in\{0,1\}, \\ + \lambda_{i}(t-\Delta t) & \text{ otherwise}\,, + \end{array} + \right. + +whereas the minimum change :math:`\Delta\lambda_\text{min}` is set by the +*min_delta_lambda* argument. + +.. note:: + + *group_fast* affects only :math:`\lambda_{0,i}(t)`. The switching parameter + of atoms in this :doc:`group ` may change due to the calculation of the + spatial switching zone. + A switching parameter of 1 can be enforced by excluding the corresponding + atoms from the :doc:`group ` described by group-ID and using *lambda_non_group* 1 + as argument. + +---------- + +A code example for the calculation of the switching parameter for an +adaptive-precision potential is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/precise/apip `. +The input, from which the switching parameter is calculated, is provided +by :doc:`pair lambda/input/csp/apip `. +The switching parameter is calculated by this fix, whereas the spatial +transition zone of the switching parameter is calculated by +:doc:`pair_style lambda/zone/apip `. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The saved history of the switching parameter :math:`\lambda_i` +and the saved history of +:math:`\lambda_i^\text{input}` are written to +:doc:`binary restart files ` allow a smooth restart of a simulation. +None of the :doc:`fix_modify ` options are relevant to this fix. + +If the *store_atomic_stats* argument is used, basic statistics is provided as +per-atom array: + + #. :math:`\lambda_i^\text{input}(t)` + #. :math:`\lambda_{\text{avg},i}^\text{input}(t)` + #. :math:`\lambda_{0,i}(t)` + #. :math:`\lambda_{\text{min},i}(t)` + #. :math:`\lambda_{i}(t)` + +If the *dump_atomic_history* argument is used, the whole saved history +of :math:`\lambda_i^\text{input}(t)` is appended to the previously +mentioned array per atom. + +The per-atom vector can be accessed by various +:doc:`output commands `. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` +:doc:`fix lambda_thermostat/apip `, + +Default +""""""" + +*min_delta_lambda* = 0, +*lambda_non_group* = 1, +*cut_lo* = 4.0, +*cut_hi* = 12.0, +*history_len_lambda_input* = 100, +*history_len_lambda* = 100, +*store_atomic_stats* is not used, +*dump_atomic_history* is not used, +*group_fast* is not used, +*group_precise* is not used, +*group_ignore_lambda_input* is not used + +---------- + +.. _Immel2025_3: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_lambda_thermostat_apip.rst b/doc/src/fix_lambda_thermostat_apip.rst new file mode 100644 index 0000000000..8d39df9577 --- /dev/null +++ b/doc/src/fix_lambda_thermostat_apip.rst @@ -0,0 +1,176 @@ +.. index:: fix lambda_thermostat/apip + +fix lambda_thermostat/apip command +================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda_thermostat/apip keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda_thermostat/apip = style name of this fix command +* zero or more keyword/value pairs may be appended +* keyword = *seed* or *store_atomic_forces* or *N_rescaling* + + .. parsed-literal:: + + *seed* value = integer + integer = integer that is used as seed for the random number generator (> 0) + *store_atomic_forces* value = nevery + nevery = provide per-atom output every this many steps + *N_rescaling* value = groupsize + groupsize = rescale this many neighboring atoms (> 1) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all lambda_thermostat/apip + fix 2 all lambda_thermostat/apip N_rescaling 100 + fix 2 all lambda_thermostat/apip seed 42 + fix 2 all lambda_thermostat/apip seed 42 store_atomic_forces 1000 + +Description +""""""""""" + +This command applies the local thermostat described in +:ref:`(Immel) ` +to conserve the energy when the switching parameters of an +:doc:`adaptive-precision interatomic potential ` (APIP) +are updated while the gradient +of the switching parameter is neglected in the force calculation. + +.. warning:: + + The temperature change caused by this fix is only the means to the end of + conserving the energy. Thus, this fix is not a classical thermostat, that + ensures a given temperature in the system. + All available thermostats are listed :doc:`here `. + +The potential energy :math:`E_i` of an atom :math:`i` is given by the formula from +:ref:`(Immel) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential like EAM, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential such as ACE and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. +This potential energy and the corresponding forces are conservative when +the switching parameter :math:`\lambda_i` is constant in time for all atoms +:math:`i`. + +For a conservative force calculation and dynamic switching parameters, +the atomic force on an atom is given by +:math:`F_i = -\nabla_i \sum_j E_j` and includes the derivative of the switching +parameter :math:`\lambda_i`. +The force contribution of this gradient of the switching function can cause +large forces which are not similar to the forces of the fast or the precise +interatomic potential as discussed in :ref:`(Immel) `. +Thus, one can neglect the gradient of the switching parameter in the force +calculation and compensate for the violation of energy conservation by +the application of the local thermostat implemented in this fix. +One can compute the violation of the energy conservation :math:`\Delta H_i` +for all atoms :math:`i` as discussed in :ref:`(Immel) `. +To locally correct this energy violation :math:`\Delta H_i`, one +can rescale the velocity of atom :math:`i` and of neighboring atoms. +The rescaling is done relative to the center-of-mass velocity of the +group and, thus, conserves the momentum. + +.. note:: + + This local thermostat provides the NVE ensemble rather than the NVT + ensemble as + the energy :math:`\Delta H_i` determines the rescaling factor rather than + a temperature. + +Velocities :math:`v` are updated by the integrator according to +:math:`\Delta v_i = (F_i/m_i)\Delta t`, whereas `m` denotes the mass of atom +:math:`i` and :math:`\Delta t` is the time step. +One can interpret the velocity difference :math:`\Delta v` caused by the +rescaling as the application of an additional force which is given by +:math:`F^\text{lt}_i = (v^\text{unscaled}_i - v^\text{rescaled}_i) m_i +/ \Delta t` :ref:`(Immel) `. +This additional force is computed when the *store_atomic_forces* option +is used. + +The local thermostat is not appropriate for simulations at a temperature of 0K. + +.. note:: + + The maximum decrease of the kinetic energy is achieved with a rescaling + factor of 0, i.e., the relative velocity of the group of rescaled atoms + is set to zero. One cannot decrease the energy further. Thus, the + local thermostat can fail, which is, however, reported by the returned + vector. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. + +If the *store_atomic_forces* option is used, this fix produces every +*nevery* time steps a per-atom array that contains the theoretical force +applied by the local thermostat in all three spatial dimensions in the first +three components. :math:`\Delta H_i` is the fourth component of the per-atom +array. +The per-atom array can only be accessed on timesteps that are multiples +of *nevery*. + +Furthermore, this fix computes a global vector of length 6 with +information about the rescaling: + + #. number of atoms whose energy changed due to the last :math:`\lambda` update + #. contribution of the potential energy to the last computed :math:`\Delta H` + #. contribution of the kinetic energy to the last computed :math:`\Delta H` + #. sum over all atoms of the absolute energy change caused by the last rescaling step + #. energy change that could not be compensated accumulated over all timesteps + #. number of atoms whose energy change could not be compensated accumulated over all timesteps + +The vector and the per-atom vector can be accessed by various +:doc:`output commands `. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix lambda/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +seed = 42, N_rescaling = 200, *store_atomic_forces* is not used + +---------- + +.. _Immel2025_4: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_neighbor_swap.rst b/doc/src/fix_neighbor_swap.rst deleted file mode 100644 index dffbc93217..0000000000 --- a/doc/src/fix_neighbor_swap.rst +++ /dev/null @@ -1,264 +0,0 @@ -.. index:: fix neighbor/swap - -fix neighbor/swap command -========================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID neighbor/swap N X seed T R0 voro-ID keyword values ... - -* ID, group-ID are documented in :doc:`fix ` command -* neighbor/swap = style name of this fix command -* N = invoke this fix every N steps -* X = number of swaps to attempt every N steps -* seed = random # seed (positive integer) -* T = scaling temperature of the MC swaps (temperature units) -* R0 = scaling swap probability of the MC swaps (distance units) -* voro-ID = valid voronoi compute id (compute voronoi/atom) -* one or more keyword/value pairs may be appended to args -* keywords *types* and *diff* are mutually exclusive, but one must be specified -* keyword = *types* or *diff* or *ke* or *region* or *rates* - - .. parsed-literal:: - - *types* values = two or more atom types (Integers in range [1,Ntypes] or type labels) - *diff* values = one atom type - *ke* value = *yes* or *no* - *yes* = kinetic energy is conserved after atom swaps - *no* = no conservation of kinetic energy after atom swaps - *region* value = region-ID - region-ID = ID of region to use as an exchange/move volume - *rates* values = V1 V2 . . . Vntypes values to conduct variable diffusion for different atom types (unitless) - -Examples -"""""""" - -.. code-block:: LAMMPS - - compute voroN all voronoi/atom neighbors yes - fix mc all neighbor/swap 10 160 15238 1000.0 3.0 voroN diff 2 - fix myFix all neighbor/swap 100 1 12345 298.0 3.0 voroN region my_swap_region types 5 6 - fix kmc all neighbor/swap 1 100 345 1.0 3.0 voroN diff 3 rates 3 1 6 - -Description -""""""""""" - -.. versionadded:: TBD - -This fix performs Monte-Carlo (MC) evaluations to enable kinetic -Monte Carlo (kMC)-type behavior during MD simulation by allowing -neighboring atoms to swap their positions. In contrast to the :doc:`fix -atom/swap ` command which swaps pairs of atoms anywhere -in the simulation domain, the restriction of the MC swapping to -neighbors enables a hybrid MD/kMC-like simulation. - -Neighboring atoms are defined by using a Voronoi tesselation performed -by the :doc:`compute voronoi/atom ` command. -Two atoms are neighbors if their Voronoi cells share a common face -(3d) or edge (2d). - -The selection of a swap neighbor is made using a distance-based -criterion for weighting the selection probability of each swap, in the -same manner as kMC selects a next event using relative probabilities. -The acceptance or rejection of each swap is determined via the -Metropolis criterion after evaluating the change in system energy due -to the swap. - -A detailed explanation of the original implementation of this -algorithm can be found in :ref:`(Tavenner 2023) ` -where it was used to simulated accelerated diffusion in an MD context. - -Simulating inherently kinetically-limited behaviors which rely on rare -events (such as atomic diffusion in a solid) is challenging for -traditional MD since its relatively short timescale will not naturally -sample many events. This fix addresses this challenge by allowing rare -neighbor hopping events to be sampled in a kMC-like fashion at a much -faster rate (set by the specified *N* and *X* parameters). This enables -the processes of atomic diffusion to be approximated during an MD -simulation, effectively decoupling the MD atomic vibrational timescale -and the atomic hopping (kMC event) timescale. - -The algorithm implemented by this fix is as follows: - - - The MD simulation is paused every *N* steps - - A Voronoi tesselation is performed for the current atom configuration. - - Then *X* atom swaps are attempted, one after the other. - - For each swap, an atom *I* is selected randomly from the list of - atom types specified by either the *types* or *diff* keywords. - - One of *I*'s Voronoi neighbors *J* is selected using the - distance-weighted probability for each neighbor detailed below. - - The *I,J* atom IDs are communicated to all processors so that a - global energy evaluation can be performed for the post-swap state - of the system. - - The swap is accepted or rejected based on the Metropolis criterion - using the energy change of the system and the specified temperature - *T*. - -Here are a few comments on the computational cost of the swapping -algorithm. - - 1. The cost of a global energy evaluation is similar to that of an MD - timestep. - - 2. Similar to other MC algorithms in LAMMPS, improved parallel - efficiency is achieved with a smaller number of atoms per - processor than would typically be used in an standard MD - simulation. This is because the per-energy evaluation cost - increases relative to the balance of MD/MC steps as indicated by - 1., but the communication cost remains relatively constant for a - given number of MD steps. - - 3. The MC portion of the simulation will run dramatically slower if - the pair style uses different cutoffs for different atom types (or - type pairs). This is because each atom swap then requires a - rebuild of the neighbor list to ensure the post-swap global energy - can be computed correctly. - -Limitations are imposed on selection of *I,J* atom pairs to avoid -swapping of atoms which are outside of a reasonable cutoff (e.g. due to -a Voronoi tesselation near free surfaces) though the use of a -distance-weighted probability scaling. - ----------- - -This section gives more details on other arguments and keywords. - -The random number generator (RNG) used by all the processors for MC -operations is initialized with the specified *seed*. - -The distance-based probability is weighted by the specified *R0* which -sets the radius :math:`r_0` in this formula - -.. math:: - - p_{ij} = e^{(\frac{r_{ij}}{r_0})^2} - -where :math:`p_{ij}` is the probability of selecting atom :math:`j` to -swap with atom :math:`i`. Typically, a value for *R0* around the -average nearest-neighbor spacing is appropriate. Since this is simply a -probability weighting, the swapping behavior is not very sensitive to -the exact value of *R0*. - -The required *voro-ID* value is the compute-ID of a -:doc:`compute voronoi/atom ` command like -this: - -.. code-block:: LAMMPS - - compute compute-ID group-ID voronoi/atom neighbors yes - -It must return per-atom list of valid neighbor IDs as in the -:doc:`compute voronoi/atom ` command. - -The keyword *types* takes two or more atom types as its values. Only -atoms *I* of the first atom type will be selected. Only atoms *J* of the -remaining atom types will be considered as potential swap partners. - -The keyword *diff* take a single atom type as its value. Only atoms -*I* of the that atom type will be selected. Atoms *J* of all -remaining atom types will be considered as potential swap partners. -This includes the atom type specified with the *diff* keyword to -account for self-diffusive hops between two atoms of the same type. - -Note that the *neighbors yes* option must be enabled for use with this -fix. The group-ID should include all the atoms which this fix will -potentially select. I.e. the group-ID used in the voronoi compute should -include the same atoms as that indicated by the *types* keyword. If the -*diff* keyword is used, the group-ID should include atoms of all types -in the simulation. - -The keyword *ke* takes *yes* (default) or *no* as its value. It two -atoms are swapped with different masses, then a value of *yes* will -rescale their respective velocities to conserve the kinetic energy of -the system. A value of *no* will perform no rescaling, so that -kinetic energy is not conserved. See the restriction on this keyword -below. - -The *region* keyword takes a *region-ID* as its value. If specified, -then only atoms *I* and *J* within the geometric region will be -considered as swap partners. See the :doc:`region ` command -for details. This means the group-ID for the :doc:`compute -voronoi/atom ` command also need only contain -atoms within the region. - -The keyword *rates* can modify the swap rate based on the type of atom -*J*. Ntype values must be specified, where Ntype = the number of atom -types in the system. Each value is used to scale the probability -weighting given by the equation above. In the third example command -above, a simulation has 3 atoms types. Atom *I*s of type 1 are -eligible for swapping. Swaps may occur with atom *J*s of all 3 types. -Assuming all *J* atoms are equidistant from an atom *I*, *J* atoms of -type 1 will be 3x more likely to be selected as a swap partner than -atoms of type 2. And *J* atoms of type 3 will be 6.5x more likely to -be selected than atoms of type 2. If the *rates* keyword is not used, -all atom types will be treated with the same probability during selection -of swap attempts. - - -Restart, fix_modify, output, run start/stop, minimize info -"""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -This fix writes the state of the fix to :doc:`binary restart files -`. This includes information about the random number generator -seed, the next timestep for MC exchanges, and the number of exchange -attempts and successes. See the :doc:`read_restart ` -command for info on how to re-specify a fix in an input script that -reads a restart file, so that the operation of the fix continues in an -uninterrupted fashion. - -None of the :doc:`fix_modify ` options are relevant to this -fix. - -This fix computes a global vector of length 2, which can be accessed -by various :doc:`output commands `. The vector values are -the following global cumulative quantities: - - #. swap attempts - #. swap accepts - -The vector values calculated by this fix are "intensive". - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during -:doc:`energy minimization `. - -Restrictions -"""""""""""" - -This fix is part of the MC package. It is only enabled if LAMMPS was -built with that package. See the :doc:`Build package ` -doc page for more info. Also this fix requires that the :ref:`VORONOI -package ` is installed, otherwise the fix will not be -compiled. - -The :doc:`compute voronoi/atom ` command -referenced by the required voro-ID must return neighboring atoms as -illustrated in the examples above. - -If this fix is used with systems that do not have per-type masses -(e.g. atom style sphere), the *ke* keyword must be set to *off* since -the implemented algorithm will not be able to re-scale velocities -properly. - -Related commands -"""""""""""""""" - -:doc:`fix nvt `, :doc:`compute voronoi/atom ` -:doc:`delete_atoms `, :doc:`fix gcmc `, -:doc:`fix atom/swap `, :doc:`fix mol/swap `, -:doc:`fix sgcmc ` - -Default -""""""" - -The option defaults are *ke* = yes and *rates* = 1 for all atom types. - ----------- - -.. _TavennerMDkMC: - -**(Tavenner 2023)** J Tavenner, M Mendelev, J Lawson, Computational - Materials Science, 218, 111929 (2023). diff --git a/doc/src/fix_set.rst b/doc/src/fix_set.rst index cfa8231ccd..898bf6006d 100644 --- a/doc/src/fix_set.rst +++ b/doc/src/fix_set.rst @@ -27,6 +27,8 @@ Examples Description """"""""""" +.. versionadded:: 12Jun2025 + Reset one or more properties of one or more atoms once every *Nfreq* steps during a simulation. diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index e7d5e93d72..3f9bdbb747 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -32,6 +32,7 @@ .. index:: kspace_style msm/cg/omp .. index:: kspace_style msm/dielectric .. index:: kspace_style scafacos +.. index:: kspace_style zero kspace_style command ==================== @@ -43,7 +44,7 @@ Syntax kspace_style style value -* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* +* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* or *zero* .. parsed-literal:: @@ -121,6 +122,7 @@ Syntax *scafacos* values = method accuracy method = fmm or p2nfft or p3m or ewald or direct accuracy = desired relative error in forces + *zero* value = none Examples """""""" @@ -132,6 +134,7 @@ Examples kspace_style msm 1.0e-4 kspace_style scafacos fmm 1.0e-4 kspace_style none + kspace_style zero Used in input scripts: @@ -375,6 +378,13 @@ other ScaFaCoS options currently exposed to LAMMPS. ---------- +.. versionadded:: 12Jun2025 + +The *zero* style does not do any calculations, but is compatible +with all pair styles that require some version of a kspace style. + +---------- + The specified *accuracy* determines the relative RMS error in per-atom forces calculated by the long-range solver. It is set as a dimensionless number, relative to the force that two unit point diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 903084379b..d0d161f662 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -34,7 +34,7 @@ Syntax *ioff* value = Ioff Ioff = offset to add to improper types *scale* value = sfactor - sfactor = scale factor to apply to the size and mass of the molecule + sfactor = scale factor to apply to the size, mass, and dipole of the molecule Examples """""""" @@ -42,6 +42,7 @@ Examples .. code-block:: LAMMPS molecule 1 mymol.txt + molecule water tip3p.json molecule 1 co2.txt h2o.txt molecule CO2 co2.txt boff 3 aoff 2 molecule 1 mymol.txt offset 6 9 18 23 14 @@ -65,7 +66,7 @@ templates include: * :doc:`atom_style template ` The ID of a molecule template can only contain alphanumeric characters -and underscores. +and underscores, same as other IDs in LAMMPS. A single template can contain multiple molecules, listed one per file. Some of the commands listed above currently use only the first @@ -74,6 +75,13 @@ contains multiple molecules. The :doc:`atom_style template ` command allows multiple-molecule templates to define a system with more than one templated molecule. +The molecule file can be either in a *native* format or in `JSON format +`_. JSON formal filenames **must** have the +extension ".json". Files with any other name will be assumed to be in +the "native" format. The details of the two formats are described +below. When referencing multiple molecule files in a single *molecule* +command, each of those files may be either format. + Each filename can be followed by optional keywords which are applied only to the molecule in the file as used in this template. This is to make it easy to use the same molecule file in different molecule @@ -95,40 +103,45 @@ use that attribute (e.g. no bonds). labels will determine the actual types directly depending on the current :doc:`labelmap ` settings. -The *scale* keyword scales the size of the molecule. This can be -useful for modeling polydisperse granular rigid bodies. The scale -factor is applied to each of these properties in the molecule file, if -they are defined: the individual particle coordinates (Coords -section), the individual mass of each particle (Masses section), the -individual diameters of each particle (Diameters section), the total -mass of the molecule (header keyword = mass), the center-of-mass of -the molecule (header keyword = com), and the moments of inertia of the -molecule (header keyword = inertia). +The *scale* keyword scales the size of the molecule. This can be useful +for modeling polydisperse granular rigid bodies. The scale factor is +applied to each of these properties in the molecule file, if they are +defined: the individual particle coordinates (Coords or "coords" +section), the individual mass of each particle (Masses or "masses" +section), the individual diameters of each particle (Diameters or +"diameters" section), the per-atom dipoles (Dipoles or "dipoles" +section) the total mass of the molecule (header keyword = mass), the +center-of-mass of the molecule (header keyword = com), and the moments +of inertia of the molecule (header keyword = inertia). .. note:: The molecule command can be used to define molecules with bonds, - angles, dihedrals, impropers, or special bond lists of neighbors + angles, dihedrals, impropers, and special bond lists of neighbors within a molecular topology, so that you can later add the molecules to your simulation, via one or more of the commands listed above. - Since this topology-related information requires that suitable storage - is reserved when LAMMPS creates the simulation box (e.g. when using - the :doc:`create_box ` command or the - :doc:`read_data ` command) suitable space has to be reserved - so you do not overflow those pre-allocated data structures when adding - molecules later. Both the :doc:`create_box ` command and - the :doc:`read_data ` command have "extra" options which - ensure space is allocated for storing topology info for molecules that - are added later. + Since this topology-related information requires that suitable + storage is reserved when LAMMPS creates the simulation box (e.g. when + using the :doc:`create_box ` command or the + :doc:`read_data ` command) suitable space has to be + reserved at that step so you do not overflow those pre-allocated data + structures when adding molecules later. Both the :doc:`create_box + ` command and the :doc:`read_data ` command + have "extra" options which ensure extra space is allocated for + storing topology info for molecules that are added later. This + feature is *not* available for the :doc:`read_restart command + `, thus binary restart files need to be converted + to data files first. ---------- -Format of a molecule file -""""""""""""""""""""""""" +Format of a native molecule file +"""""""""""""""""""""""""""""""" -The format of an individual molecule file looks similar but is -different than that of a data file read by the :doc:`read_data ` -commands. Here is a simple example for a TIP3P water molecule: +The format of an "native" individual molecule file looks similar but is +*different* from that of a data file read by the :doc:`read_data +` commands. Here is a simple example for a TIP3P water +molecule: .. code-block:: @@ -196,7 +209,7 @@ defining a *body* particle, which requires setting the number of .. list-table:: :header-rows: 1 - :widths: 20 13 42 15 + :widths: 21 12 47 20 * - Number(s) - Keyword @@ -205,7 +218,7 @@ defining a *body* particle, which requires setting the number of * - N - atoms - # of atoms N in molecule - - 0 + - keyword is *required* * - Nb - bonds - # of bonds Nb in molecule @@ -228,8 +241,8 @@ defining a *body* particle, which requires setting the number of - 0 * - Ninteger Ndouble - body - - # of integer and floating-point values in body particle - - 0 + - # of integer and floating-point values in :doc:`body particle ` + - 0 0 * - Mtotal - mass - total mass of molecule @@ -669,6 +682,343 @@ the file format. ---------- +Format of a JSON molecule file +"""""""""""""""""""""""""""""" + +.. versionadded:: 12Jun2025 + +The format of a JSON format individual molecule file must follow the +`JSON format `_, which evolved from the +JavaScript programming language as a programming-language-neutral data +interchange language. The JSON syntax is independent of its content, +and thus the data in the file must follow suitable conventions to be +correctly processed. LAMMPS provides a `JSON schema file +`_ for JSON format molecule files in the +:ref:`tools/json folder ` to represent those conventions. Using +the schema file any JSON format molecule files can be validated. Please +note that the format requirement for JSON are very strict and the JSON +reader in LAMMPS does not accept files with extensions like comments. +Validating a particular JSON format molecule file against this schema +ensures that both, the JSON syntax requirement *and* the LAMMPS +conventions for molecule template files are followed. LAMMPS should be +able to read and parse any JSON file that passes the schema check. This +is a formal check only and thus it **cannot** check whether the file +contents are consistent or physically meaningful. + +Here is a simple example for the same TIP3P water molecule from above in +JSON format and also using :doc:`type labels ` instead of +numeric types: + +.. code-block:: json + + { + "application": "LAMMPS", + "format": "molecule", + "revision": 1, + "title": "Water molecule. TIP3P geometry", + "schema": "https://download.lammps.org/json/molecule-schema.json", + "units": "real", + "coords": { + "format": ["atom-id", "x", "y", "z"], + "data": [ + [1, 0.00000, -0.06556, 0.00000], + [2, 0.75695, 0.52032, 0.00000], + [3, -0.75695, 0.52032, 0.00000] + ] + }, + "types": { + "format": ["atom-id", "type"], + "data": [ + [1, "OW"], + [2, "HO1"], + [3, "HO1"] + ] + }, + "charges": { + "format": ["atom-id", "charge"], + "data": [ + [1, -0.834], + [2, 0.417], + [3, 0.417] + ] + }, + "bonds": { + "format": ["bond-type", "atom1", "atom2"], + "data": [ + ["OW-HO1", 1, 2], + ["OW-HO1", 1, 3] + ] + }, + "angles": { + "format": ["angle-type", "atom1", "atom2", "atom3"], + "data": [ + ["HO1-OW-HO1", 2, 1, 3] + ] + } + } + +Unlike with the native molecule file format, there are no header or body +sections, just a list of keywords with associated data. JSON format +data is read, parsed, and stored in an internal dictionary data +structure in one step and thus the order of keywords is not relevant. + +Data for keywords is either provided directly following the keyword or +as a *data block*. A *data block* is a list that has to include two +keywords, "format" and "data", where the former lists keywords of the +properties that are stored in the columns of the "data" lists. The +names and order of entries in the "format" list (and thus how the data +is interpreted) are currently fixed. + +Since the length of the various lists can be easily obtained from the +internal data structure, several header keywords of the "native" molecule +file are not needed. On the other hand, some additional keywords are +required to identify the conventions applied to the generic JSON file +format. The structure of the data itself mostly follows what is used +for the "native" molecule file format. + +.. list-table:: + :header-rows: 1 + + * - Keyword + - Argument(s) + - Required + - Description + * - application + - "LAMMPS" + - yes + - indicates a LAMMPS JSON file; files from other applications may be accepted in the future + * - format + - "molecule" + - yes + - indicates a molecule template file + * - revision + - an integer + - yes + - currently 1, to facility backward compatibility on changes to the conventions + * - title + - a string + - no + - information about the template which will echoed to the screen and log + * - schema + - URL as string + - no + - location of a JSON schema file for validating the molecule file format + * - units + - a string + - no + - indicates :doc:`units settings ` for this molecule template + * - com + - list with 3 doubles + - no + - overrides the auto-computed center-of-mass for the template + * - masstotal + - double + - no + - overrides the auto-computed total mass for the template + * - inertia + - list with 6 doubles + - no + - overrides the auto-computed moments of inertia + * - coords + - a data block + - no + - contains atom positions with the format "atom-id", "x", "y", "z" (same as Coords) + * - types + - a data block + - yes + - assigns atom types to atoms with the format "atom-id", "type" (same as Types) + * - molecule + - a data block + - no + - assigns molecule-IDs to atoms with the format "atom-id", "molecule-id" (same as Molecules) + * - fragments + - a data block + - no + - assigns atom-ids to fragment-IDs with the format "fragment-id", "atom-id-list" (same as Fragments) + * - charges + - a data block + - no + - assigns charges to atoms with the format "atom-id", "charge" (same as Charges) + * - dipoles + - a data block + - no + - assigns point dipoles to atoms with the format "atom-id", "mux", "muy", "muz" (same as Dipoles) + * - diameters + - a data block + - no + - assigns diameters to atoms with the format "atom-id", "diameter" (same as Diameters) + * - masses + - a data block + - no + - assigns per-atom masses to atoms with the format "atom-id", "mass" (same as Masses) + * - bonds + - a data block + - no + - defines bonds in the molecule template with the format "bond-type", "atom1", "atom2" (same as Bonds without bond-ID) + * - angles + - a data block + - no + - defines angles in the molecule template with the format "angle-type", "atom1", "atom2", "atom3" (same as Angles without angle-ID) + * - dihedrals + - a data block + - no + - defines dihedrals in the molecule template with the format "dihedral-type", "atom1", "atom2", "atom3", "atom4" (same as Dihedrals without dihedral-ID) + * - impropers + - a data block + - no + - defines impropers in the molecule template with the format "improper-type", "atom1", "atom2", "atom3", "atom4" (same as Impropers without improper-ID) + * - shake + - 3 JSON objects + - no + - contains the sub-sections "flags", "atoms", "bonds" described below + * - special + - 2 JSON objects + - no + - contains the sub-sections "counts" and "bonds" described below + * - body + - 2 JSON objects + - no + - contains the "integers" and "doubles" sub-sections with arrays with the same data as Body Integers and Body Doubles, respectively + +The following table describes the sub-sections for the "special" entry from above: + +.. list-table:: + :header-rows: 1 + + * - Subsection + - Argument(s) + - Required + - Description + * - counts + - a data block + - yes + - contains the counts of 1-2, 1-3, and 1-4 special neighbors with the format "atom-id", "n12", "n13", "n14" (same as Special Bond Counts) + * - bonds + - a data block + - yes + - contains the lists of special neighbors to atoms with the format "atom-id", "atom-id-list" (same as Special Bonds) + +The following table describes the sub-sections for the "shake" entry from above: + +.. list-table:: + :header-rows: 1 + + * - Subsection + - Argument(s) + - Required + - Description + * - flags + - a data block + - yes + - contains the counts shake flags for atoms with the format "atom-id", "flag" (same as Shake Flags) + * - atoms + - a data block + - yes + - contains the lists of shake cluster atom-ids for atoms with the format "atom-id", "atom-id-list" (same as Shake Atoms) + * - bonds + - a data block + - yes + - contains the lists of shake bond or angle types for atoms with the format "atom-id", "type-list" (same as Shake Bonds) + +The "special" and "shake" sections are usually not needed, since the +data can be auto-generated as soon as the simulation box is defined. +Below is an example for what would have to be *added* to the example +JSON file above in case the molecule command needs to be issued earlier. + +.. code-block:: json + + "special": { + "counts": { + "format": ["atom-id", "n12", "n13", "n14"], + "data": [ + [1, 2, 0, 0], + [2, 1, 1, 0], + [3, 1, 1, 0] + ] + }, + "bonds": { + "format": ["atom-id", "atom-id-list"], + "data": [ + [1, [2, 3]], + [2, [1, 3]], + [3, [1, 2]] + ] + } + }, + "shake": { + "flags": { + "format": ["atom-id", "flag"], + "data": [ + [1, 1], + [2, 1], + [3, 1] + ] + }, + "atoms": { + "format": ["atom-id", "atom-id-list"], + "data": [ + [1, [1, 2, 3]], + [2, [1, 2, 3]], + [3, [1, 2, 3]] + ] + }, + "types": { + "format": ["atom-id", "type-list"], + "data": [ + [1, ["OW-HO1", "OW-HO1", "HO1-OW-HO1"]], + [2, ["OW-HO1", "OW-HO1", "HO1-OW-HO1"]], + [3, ["OW-HO1", "OW-HO1", "HO1-OW-HO1"]] + ] + } + } + + +Below is a minimal example of a JSON format molecule template for a body +particle for :doc:`pair style body/nparticle +`. Molecule templates for body particles must +contain only one atom: + +.. code-block:: json + + { + "application": "LAMMPS", + "format": "molecule", + "revision": 1, + "title": "Square body for body/nparticles", + "schema": "https://download.lammps.org/json/molecule-schema.json", + "units": "real", + "coords": { + "format": ["atom-id", "x", "y", "z"], + "data": [ + [1, 0.00000, 0.00000, 0.00000] + ] + }, + "types": { + "format": ["atom-id", "type"], + "data": [ + [1, 1] + ] + }, + "masses": { + "format": ["atom-id", "mass"], + "data": [ + [1, 1.0] + ] + }, + "body": { + "integers": [4], + "doubles": [ + 1.0, 1.0, 4.0, 0.0, 0.0, 0.0, + -0.70710678118654752440, -0.70710678118654752440, 0.0, + -0.70710678118654752440, 0.70710678118654752440, 0.0, + 0.70710678118654752440, 0.70710678118654752440, 0.0, + 0.70710678118654752440, -0.70710678118654752440, 0.0 + ] + } + } + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_eam_apip.rst b/doc/src/pair_eam_apip.rst new file mode 100644 index 0000000000..e1ef646b59 --- /dev/null +++ b/doc/src/pair_eam_apip.rst @@ -0,0 +1,127 @@ +.. index:: pair_style eam/apip +.. index:: pair_style eam/fs/apip + +pair_style eam/apip command +============================= + +Constant precision variant: *eam* + +pair_style eam/fs/apip command +================================ + +Constant precision variant: *eam/fs* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style eam/apip + pair_style eam/fs/apip + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + +Description +""""""""""" +Style *eam* computes pairwise interactions for metals and metal alloys +using embedded-atom method (EAM) potentials :ref:`(Daw) `. The total +energy :math:`E_i` of an atom :math:`i` is given by + +.. math:: + + E_i^\text{EAM} = F_\alpha \left(\sum_{j \neq i}\ \rho_\beta (r_{ij})\right) + + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) + +where :math:`F` is the embedding energy which is a function of the atomic +electron density :math:`\rho`, :math:`\phi` is a pair potential interaction, +and :math:`\alpha` and :math:`\beta` are the element types of atoms +:math:`i` and :math:`j`. The multi-body nature of the EAM potential is a +result of the embedding energy term. Both summations in the formula are over +all neighbors :math:`j` of atom :math:`i` within the cutoff distance. +EAM is documented in detail in :doc:`pair_style eam `. + +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential (APIP) according to :ref:`(Immel) ` is given by + +.. math:: + + E_i^\text{APIP} = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +whereas the switching parameter :math:`\lambda_i` is computed +dynamically during a simulation by :doc:`fix lambda/apip ` +or set prior to a simulation via :doc:`set `. + +The pair style *eam/fs/apip* computes the potential energy +:math:`\lambda_i E_i^\text{EAM}` and the +corresponding force and should be combined +with a precise potential like +:doc:`pair_style pace/precise/apip ` that computes the +potential energy :math:`(1-\lambda_i) E_i^\text{(precise)}` and the +corresponding force via :doc:`pair_style hybrid/overlay `. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as +described above with the individual styles. You never need to specify +a pair_coeff command with I != J arguments for the eam/apip styles. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +The eam/apip pair styles do not write their information to :doc:`binary +restart files `, since it is stored in tabulated potential +files. Thus, you need to re-specify the pair_style and pair_coeff +commands in an input script that reads a restart file. + +The eam/apip pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair styles are part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style eam `, +:doc:`pair_style hybrid/overlay `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +none + +---------- + +.. _Immel2025_5: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) + +.. _Daw2: + +**(Daw)** Daw, Baskes, Phys Rev Lett, 50, 1285 (1983). +Daw, Baskes, Phys Rev B, 29, 6443 (1984). diff --git a/doc/src/pair_lambda_input_apip.rst b/doc/src/pair_lambda_input_apip.rst new file mode 100644 index 0000000000..f521ea80bf --- /dev/null +++ b/doc/src/pair_lambda_input_apip.rst @@ -0,0 +1,151 @@ +.. index:: pair_style lambda/input/apip +.. index:: pair_style lambda/input/csp/apip + +pair_style lambda/input/apip command +==================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/input/apip cutoff + +* lambda/input/apip = style name of this pair style +* cutoff = global cutoff (distance units) + +pair_style lambda/input/csp/apip command +======================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/input/csp/apip lattice keyword args + +* lambda/input/csp/apip = style name of this pair style +* lattice = *fcc* or *bcc* or integer + + .. parsed-literal:: + + *fcc* = use 12 nearest neighbors to calculate the CSP like in a perfect fcc lattice + *bcc* = use 8 nearest neighbors to calculate the CSP like in a perfect bcc lattice + integer = use N nearest neighbors to calculate the CSP + +* zero or more keyword/args pairs may be appended +* keyword = *cutoff* or *N_buffer* + + .. parsed-literal:: + + *cutoff* args = cutoff + cutoff = distance in which neighboring atoms are considered (> 0) + *N_buffer* args = N_buffer + N_buffer = number of additional neighbors, which are included in the j-j+N/2 calculation + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lambda/input/csp/apip fcc + pair_style lambda/input/csp/apip fcc cutoff 5.0 + pair_style lambda/input/csp/apip bcc cutoff 5.0 N_buffer 2 + pair_style lambda/input/csp/apip 14 + +Description +""""""""""" + +This pair_styles calculates :math:`\lambda_i^\text{input}(t)`, which +is required for :doc:`fix lambda/apip `. + +The pair_style lambda_input sets :math:`\lambda_i^\text{input}(t) = 0`. + +The pair_style lambda_input/csp calculates +:math:`\lambda_i^\text{input}(t) = \text{CSP}_i(t)`. +The centro-symmetry parameter (CSP) :ref:`(Kelchner) ` is described +in :doc:`compute centro/atom `. + +The lattice argument is described in +:doc:`compute centro/atom ` and determines +the number of neighboring atoms that are used to compute the CSP. +The *N_buffer* argument allows to include more neighboring atoms in +the calculation of the contributions from the pair j,j+N/2 to the CSP as +discussed in :ref:`(Immel) `. + +The computation of :math:`\lambda_i^\text{input}(t)` is done by this +pair_style instead of by :doc:`fix lambda/apip `, as this computation +takes time and this pair_style can be included in the load-balancing via +:doc:`fix atom_weight/apip `. + +A code example for the calculation of the switching parameter for an adaptive- +precision potential is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/precise/apip `. +The input, from which the switching parameter is calculated, is provided +by this pair_style. +The switching parameter is calculated by :doc:`fix lambda/apip `, +whereas the spatial +transition zone of the switching parameter is calculated by +:doc:`pair_style lambda/zone/apip `. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style writes no information to :doc:`binary restart files `, so pair_style and pair_coeff commands need +to be specified in an input script that reads a restart file. + +This pair style does not support the use of the *inner*, *middle*, +and *outer* keywords of the :doc:`run_style respa ` command. + +---------- + +Restrictions +"""""""""""" +This fix is part of the APIP 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 centro/atom `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +N_buffer=0, cutoff=5.0 + +---------- + +.. _Kelchner_2: + +**(Kelchner)** Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998). + +.. _Immel2025_6: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_lambda_zone_apip.rst b/doc/src/pair_lambda_zone_apip.rst new file mode 100644 index 0000000000..24fbeb0c96 --- /dev/null +++ b/doc/src/pair_lambda_zone_apip.rst @@ -0,0 +1,106 @@ +.. index:: pair_style lambda/zone/apip + +pair_style lambda/zone/apip command +=================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/zone/apip cutoff + +* lambda/zone/apip = style name of this pair style +* cutoff = global cutoff (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lambda/zone/apip 12.0 + +Description +""""""""""" + +This pair_style calculates :math:`\lambda_{\text{min},i}`, which +is required for :doc:`fix lambda/apip `. +The meaning of :math:`\lambda_{\text{min},i}` is documented in +:doc:`fix lambda/apip `, as this pair_style is for use with +:doc:`fix lambda/apip ` only. + +This pair_style requires only the global cutoff as argument. +The remaining quantities, that are required to calculate +:math:`\lambda_{\text{min},i}` are extracted from +:doc:`fix lambda/apip ` and, thus, +do not need to be passed to this pair_style as arguments. + +.. warning:: + + The cutoff given as argument to this pair style is only relevant for the + neighbor list creation. The radii, which define :math:`r_{\lambda,\text{hi}}` and :math:`r_{\lambda,\text{lo}}` are defined by :doc:`fix lambda/apip `. + +The computation of :math:`\lambda_{\text{min},i}` is done by this +pair_style instead of by :doc:`fix lambda/apip `, as this computation +takes time and this pair_style can be included in the load-balancing via +:doc:`fix atom_weight/apip `. + +A code example for the calculation of the switching parameter for an +adaptive-precision interatomic potential (APIP) is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/precise/apip `. +The input, from which the switching parameter is calculated, is provided +by :doc:`pair lambda/input/csp/apip `. +The switching parameter is calculated by :doc:`fix lambda/apip `, +whereas the spatial transition zone of the switching parameter is calculated +by this pair style. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style writes no information to :doc:`binary restart files `, so pair_style and pair_coeff commands need +to be specified in an input script that reads a restart file. + +This pair style does not support the use of the *inner*, *middle*, +and *outer* keywords of the :doc:`run_style respa ` command. + +---------- + +Restrictions +"""""""""""" +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix lambda/apip `, +:doc:`fix atom_weight/apip ` +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix lambda_thermostat/apip `, + +Default +""""""" + +none diff --git a/doc/src/pair_lj_pirani.rst b/doc/src/pair_lj_pirani.rst index 822d277a1b..8052eeff02 100644 --- a/doc/src/pair_lj_pirani.rst +++ b/doc/src/pair_lj_pirani.rst @@ -27,7 +27,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 12Jun2025 Pair style *lj/pirani* computes pairwise interactions from an Improved Lennard-Jones (ILJ) potential according to :ref:`(Pirani) `. diff --git a/doc/src/pair_pace_apip.rst b/doc/src/pair_pace_apip.rst new file mode 100644 index 0000000000..29c2a6088d --- /dev/null +++ b/doc/src/pair_pace_apip.rst @@ -0,0 +1,147 @@ +.. index:: pair_style pace/apip +.. index:: pair_style pace/fast/apip +.. index:: pair_style pace/precise/apip + +pair_style pace/apip command +============================ + +pair_style pace/fast/apip command +================================= + +pair_style pace/precise/apip command +==================================== + +Constant precision variant: *pace* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style pace/apip ... keyword values ... + pair_style pace/fast/apip ... keyword values ... + pair_style pace/precise/apip ... keyword values ... + +* one or more keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = keywords of :doc:`pair pace ` + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay pace/fast/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * pace/fast/apip Cu_fast.yace Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + +Description +""""""""""" + +Pair style :doc:`pace ` computes interactions using the Atomic +Cluster Expansion (ACE), which is a general expansion of the atomic energy in +multi-body basis functions :ref:`(Drautz19) `. The *pace* +pair style provides an efficient implementation that is described in +this paper :ref:`(Lysogorskiy21) `. + +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential (APIP) according to +:ref:`(Immel25) ` is given by + +.. math:: + + E_i^\text{APIP} = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +whereas the switching parameter :math:`\lambda_i` is computed +dynamically during a simulation by :doc:`fix lambda/apip ` +or set prior to a simulation via :doc:`set `. + +The pair style *pace/precise/apip* computes the potential energy +:math:`(1-\lambda_i) E_i^\text{(pace)}` and the +corresponding force and should be combined +with a fast potential that computes the potential energy +:math:`\lambda_i E_i^\text{(fast)}` and the corresponding force +via :doc:`pair_style hybrid/overlay `. + +The pair style *pace/fast/apip* computes the potential energy +:math:`\lambda_i E_i^\text{(pace)}` and the +corresponding force and should be combined +with a precise potential that computes the potential energy +:math:`(1-\lambda_i) E_i^\text{(precise)}` and the corresponding force +via :doc:`pair_style hybrid/overlay `. + +The pair_styles *pace/fast/apip* and *pace/precise/apip* +commands may be followed by the optional keywords of +:doc:`pair_style pace `, which are described +:doc:`here `. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair styles does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair styles does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair styles are part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style pace `, +:doc:`pair_style hybrid/overlay `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +See :doc:`pair_style pace `. + +---------- + +.. _Drautz2019_2: + +**(Drautz19)** Drautz, Phys Rev B, 99, 014104 (2019). + +.. _Lysogorskiy20211_2: + +**(Lysogorskiy21)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). + +.. _Immel2025_7: + +**(Immel25)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index fd826d350d..dd0d1031a2 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -188,7 +188,9 @@ accelerated styles exist. * :doc:`eam/cd ` - concentration-dependent EAM * :doc:`eam/cd/old ` - older two-site model for concentration-dependent EAM * :doc:`eam/fs ` - Finnis-Sinclair EAM +* :doc:`eam/fs/apip ` - :doc:`adaptive precision ` version of FS EAM, used as fast potential * :doc:`eam/he ` - Finnis-Sinclair EAM modified for Helium in metals +* :doc:`eam/apip ` - :doc:`adaptive-precision ` version of EAM, used as fast potential * :doc:`edip ` - three-body EDIP potential * :doc:`edip/multi ` - multi-element EDIP potential * :doc:`edpd ` - eDPD particle interactions @@ -217,6 +219,9 @@ accelerated styles exist. * :doc:`kim ` - interface to potentials provided by KIM project * :doc:`kolmogorov/crespi/full ` - Kolmogorov-Crespi (KC) potential with no simplifications * :doc:`kolmogorov/crespi/z ` - Kolmogorov-Crespi (KC) potential with normals along z-axis +* :doc:`lambda/input/apip ` - constant as input for the precision calculation of an :doc:`adaptive-precision interatomic potential (APIP) ` +* :doc:`lambda/input/csp/apip ` - CSP as input for the precision calculation of an :doc:`adaptive-precision interatomic potential (APIP) ` +* :doc:`lambda/zone/apip ` - transition zone of an :doc:`adaptive-precision interatomic potential ` * :doc:`lcbop ` - long-range bond-order potential (LCBOP) * :doc:`lebedeva/z ` - Lebedeva interlayer potential for graphene with normals along z-axis * :doc:`lennard/mdf ` - LJ potential in A/B form with a taper function @@ -330,6 +335,9 @@ accelerated styles exist. * :doc:`oxrna2/xstk ` - * :doc:`pace ` - Atomic Cluster Expansion (ACE) machine-learning potential * :doc:`pace/extrapolation ` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades +* :doc:`pace/apip ` - :doc:`adaptive-precision ` version of ACE, used as precise potential +* :doc:`pace/fast/apip ` - :doc:`adaptive-precision ` version of ACE, used as fast potential +* :doc:`pace/precise/apip ` - :doc:`adaptive-precision ` version of ACE, used as precise potential * :doc:`pedone ` - Pedone (PMMCS) potential (non-Coulomb part) * :doc:`pod ` - Proper orthogonal decomposition (POD) machine-learning potential * :doc:`peri/eps ` - Peridynamic EPS potential diff --git a/doc/src/plugin.rst b/doc/src/plugin.rst index f8f668789d..e5198604c7 100644 --- a/doc/src/plugin.rst +++ b/doc/src/plugin.rst @@ -10,16 +10,17 @@ Syntax plugin command args -* command = *load* or *unload* or *list* or *clear* +* command = *load* or *unload* or *list* or *clear* or *restore* * args = list of arguments for a particular plugin command .. parsed-literal:: *load* file = load plugin(s) from shared object in *file* *unload* style name = unload plugin *name* of style *style* - *style* = *pair* or *bond* or *angle* or *dihedral* or *improper* or *kspace* or *compute* or *fix* or *region* or *command* + *style* = *pair* or *bond* or *angle* or *dihedral* or *improper* or *kspace* or *compute* or *fix* or *region* or *command* or *run* or *min* *list* = print a list of currently loaded plugins *clear* = unload all currently loaded plugins + *restore* = restore all loaded plugins Examples """""""" @@ -31,6 +32,7 @@ Examples plugin unload command hello plugin list plugin clear + plugin restore Description """"""""""" @@ -40,22 +42,46 @@ commands into a LAMMPS binary from so-called dynamic shared object (DSO) files. This enables to add new functionality to an existing LAMMPS binary without having to recompile and link the entire executable. +.. admonition:: Plugins are a global, per-executable property + :class: Hint + + Unlike most settings in LAMMPS, plugins are a per-executable global + property. Loading a plugin means that it is not only available for + the current LAMMPS instance but for all *future* LAMMPS instances. + + After a :doc:`clear ` command, all currently loaded plugins + will be restored and do not need to be loaded again. + + When using the library interface or the Python or Fortran module + to create multiple concurrent LAMMPS instances, all plugins should + be loaded by the first created LAMMPS instance as all future instances + will inherit them. To import plugins that were loaded by a different + LAMMPS instance, use the *restore* command. + + The *load* command will load and initialize all plugins contained in the -plugin DSO with the given filename. A message with information the -plugin style and name and more will be printed. Individual DSO files -may contain multiple plugins. More details about how to write and +plugin DSO with the given filename. A message with information about +the plugin style and name and more will be printed. Individual DSO +files may contain multiple plugins. If a plugin is already loaded +it will be skipped. More details about how to write and compile the plugin DSO is given in programmer's guide part of the manual under :doc:`Developer_plugins`. The *unload* command will remove the given style or the given name from the list of available styles. If the plugin style is currently in use, -that style instance will be deleted. +that style instance will be deleted and replaced by the default setting +for that style. The *list* command will print a list of the loaded plugins and their styles and names. The *clear* command will unload all currently loaded plugins. +.. versionadded:: 12Jun2025 + +The *restore* command will restore all currently loaded plugins. +This allows to "import" plugins into a different LAMMPS instance. + .. admonition:: Automatic loading of plugins :class: note @@ -79,7 +105,7 @@ If plugins access functions or classes from a package, LAMMPS must have been compiled with that package included. Plugins are dependent on the LAMMPS binary interface (ABI) -and particularly the MPI library used. So they are not guaranteed +and particularly the MPI library used. So they are not guaranteed to work when the plugin was compiled with a different MPI library or different compilation settings or a different LAMMPS version. There are no checks, so if there is a mismatch the plugin object diff --git a/doc/src/python.rst b/doc/src/python.rst index 99f32e7c80..bdde9c9a78 100644 --- a/doc/src/python.rst +++ b/doc/src/python.rst @@ -10,7 +10,7 @@ Syntax python mode keyword args ... -* mode = *source* or name of Python function +* mode = *source* or *name* of Python function if mode is *source*: @@ -18,35 +18,39 @@ Syntax keyword = *here* or name of a *Python file* *here* arg = inline - inline = one or more lines of Python code which defines func + inline = one or more lines of Python code which will be executed immediately must be a single argument, typically enclosed between triple quotes *Python file* = name of a file with Python code which will be executed immediately -* if *mode* is the name of a Python function, one or more keywords with/without arguments must be appended +* if *mode* is *name* of a Python function: .. parsed-literal:: + one or more keywords with/without arguments must be appended keyword = *invoke* or *input* or *return* or *format* or *length* or *file* or *here* or *exists* - *invoke* arg = none = invoke the previously defined Python function + *invoke* arg = logreturn (optional) + invoke the previously-defined Python function + if logreturn is specified, print the return value of the invoked function to the screen and logfile *input* args = N i1 i2 ... iN N = # of inputs to function i1,...,iN = value, SELF, or LAMMPS variable name value = integer number, floating point number, or string - SELF = reference to LAMMPS itself which can be accessed by Python function - variable = v_name, where name = name of LAMMPS variable, e.g. v_abc + SELF = reference to LAMMPS itself which can then be accessed by Python function + variable = v_name, where name = name of a LAMMPS variable, e.g. v_abc + internal variable = iv_name, where name = name of a LAMMPS internal-style variable, e.g. iv_xyz *return* arg = varReturn varReturn = v_name = LAMMPS variable name which the return value of the Python function will be assigned to *format* arg = fstring with M characters M = N if no return value, where N = # of inputs M = N+1 if there is a return value - fstring = each character (i,f,s,p) corresponds in order to an input or return value - 'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF + fstring = each character (i,f,s,p) corresponds (in order) to an input or return value + 'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF *length* arg = Nlen Nlen = max length of string returned from Python function *file* arg = filename - filename = file of Python code, which defines func + filename = file of Python code, which defines the Python function *here* arg = inline - inline = one or more lines of Python code which defines func + inline = one or more lines of Python code which defines the Python function must be a single argument, typically enclosed between triple quotes *exists* arg = none = Python code has been loaded by previous python command @@ -56,7 +60,7 @@ Examples .. code-block:: LAMMPS python pForce input 2 v_x 20.0 return v_f format fff file force.py - python pForce invoke + python pForce invoke logreturn python factorial input 1 myN return v_fac format ii here """ def factorial(n): @@ -87,75 +91,149 @@ Examples Description """"""""""" -The *python* command allows interfacing LAMMPS with an embedded Python -interpreter and enables either executing arbitrary python code in that -interpreter, registering a Python function for future execution (as a -python style variable, from a fix interfaced with python, or for direct -invocation), or invoking such a previously registered function. +The *python* command interfaces LAMMPS with an embedded Python +interpreter and enables executing arbitrary python code in that +interpreter. This can be done immediately, by using *mode* = *source*. +Or execution can be deferred, by registering a Python function for later +execution, by using *mode* = *name* of a Python function. -Arguments, including LAMMPS variables, can be passed to the function -from the LAMMPS input script and a value returned by the Python function -assigned to a LAMMPS variable. The Python code for the function can be included -directly in the input script or in a separate Python file. The function -can be standard Python code or it can make "callbacks" to LAMMPS through -its library interface to query or set internal values within LAMMPS. -This is a powerful mechanism for performing complex operations in a -LAMMPS input script that are not possible with the simple input script -and variable syntax which LAMMPS defines. Thus your input script can -operate more like a true programming language. +Later execution can be triggered in one of two ways. One is to use the +python command again with its *invoke* keyword. The other is to trigger +the evaluation of a python-style, equal-style, vector-style, or +atom-style variable. A python-style variable invokes its associated +Python function; its return value becomes the value of the python-style +variable. Equal-, vector-, and atom-style variables can use a Python +function wrapper in their formulas which encodes the python-style +variable name, and specifies arguments (which themselves can be numeric +formulas) to pass to the Python function associated with the +python-style variable. + +As explained on the :doc:`variable ` doc page, the definition +of a python-style variable associates a Python function name with the +variable. Its specification must match the *mode* argument of the +*python* command for the Python function name. For example these two +commands would be consistent: + +.. code-block:: LAMMPS + + variable foo python myMultiply + python myMultiply return v_foo format f file funcs.py + +The two commands can appear in either order in the input script so long +as both are specified before the Python function is invoked for the +first time. + +Note that python-style, equal-style, vector-style, and atom-style +variables can be used in many different ways within LAMMPS. They can be +evaluated directly in an input script, effectively replacing the +variable with its value. Or they can be passed to various commands as +arguments, so that the variable is evaluated multiple times during a +simulation run. See the :doc:`variable ` command doc page for +more details on variable styles which enable Python function evaluation. + +The Python code for a Python function can be included directly in the +input script or in a separate Python file. The function can be standard +Python code or it can make "callbacks" to LAMMPS through its library +interface to query or set internal values within LAMMPS. This is a +powerful mechanism for performing complex operations in a LAMMPS input +script that are not possible with the simple input script and variable +syntax which LAMMPS defines. Thus your input script can operate more +like a true programming language. Use of this command requires building LAMMPS with the PYTHON package which links to the Python library so that the Python interpreter is embedded in LAMMPS. More details about this process are given below. -There are two ways to invoke a Python function once it has been -registered. One is using the *invoke* keyword. The other is to assign -the function to a :doc:`python-style variable ` defined in -your input script. Whenever the variable is evaluated, it will execute -the Python function to assign a value to the variable. Note that -variables can be evaluated in many different ways within LAMMPS. They -can be substituted with their result directly in an input script, or -they can be passed to various commands as arguments, so that the -variable is evaluated during a simulation run. - A broader overview of how Python can be used with LAMMPS is given in the :doc:`Use Python with LAMMPS ` section of the -documentation. There also is an ``examples/python`` directory which +documentation. There is also an ``examples/python`` directory which illustrates use of the python command. ---------- -The first argument of the *python* command is either the *source* -keyword or the name of a Python function. This defines the mode -of the python command. +The first argument to the *python* command is the *mode* setting, which +is either *source* or the *name* of a Python function. .. versionchanged:: 22Dec2022 -If the *source* keyword is used, it is followed by either a file name or -the *here* keyword. No other keywords can be used. The *here* keyword -is followed by a string with python commands, either on a single line -enclosed in quotes, or as multiple lines enclosed in triple quotes. -These Python commands will be passed to the python interpreter and -executed immediately without registering a Python function for future -execution. The code will be loaded into and run in the "main" module of -the Python interpreter. This allows running arbitrary Python code at -any time while processing the LAMMPS input file. This can be used to -pre-load Python modules, initialize global variables, define functions -or classes, or perform operations using the python programming language. -The Python code will be executed in parallel on all MPI processes. No -arguments can be passed. +If *source* is used, it is followed by either the *here* keyword or a +file name containing Python code. The *here* keyword is followed by a +single *inline* argument which is a string containing one or more python +commands. The string can either be on the same line as the *python* +command, enclosed in quotes, or it can be multiple lines enclosed in +triple quotes. -In all other cases, the first argument is the name of a Python function -that will be registered with LAMMPS for future execution. The function -may already be defined (see *exists* keyword) or must be defined using -the *file* or *here* keywords as explained below. +In either case, the in-line code or the file contents are passed to the +python interpreter and executed immediately. The code will be loaded +into and run in the "main" module of the Python interpreter. This +allows running arbitrary Python code at any time while processing the +LAMMPS input file. This can be used to pre-load Python modules, +initialize global variables, define functions or classes, or perform +operations using the Python programming language. The Python code will +be executed in parallel on all the MPI processes being used to run +LAMMPS. Note that no arguments can be passed to the executed Python +code. -If the *invoke* keyword is used, no other keywords can be used, and a +If the *mode* setting is the *name* of a Python function, then it will +be registered with LAMMPS for future execution (or can already be +defined, see the *exists* keyword). One or more keywords must follow +the *mode* function name. One of the keywords must be *invoke*, *file*, +*here*, or *exists*, which specifies what Python code to load into the +Python interpreter. Note that only one of those 4 keywords is allowed +since their operations are mutually exclusive. + +---------- + +If the *invoke* keyword is used, no other keywords can be used. A previous *python* command must have registered the Python function -referenced by this command. This invokes the Python function with the -previously defined arguments and the return value is processed as -explained below. You can invoke the function as many times as you wish -in your input script. +referenced by this command, which can then be invoked multiple times in +an input script via the *invoke* keyword. Each invocation passes +current values for arguments to the Python function. A return value of +the Python function will be ignored unless the Python function is linked +to a :doc:`python style variable ` with the *return* keyword. +This return value can be logged to the screen and logfile by adding the +optional *logreturn* argument to the *invoke* keyword. In that case a +message with the name of the python command and the return value is +printed. Note that return values of python functions are otherwise +*only* accessible when the function is invoked indirectly by evaluating +its associated :doc:`python style variable `, as described +below. + +The *file* keyword gives the name of a file containing Python code, +which should end with a ".py" suffix. The code will be immediately +loaded into and run in the "main" module of the Python interpreter. The +Python code will be executed in parallel on all MPI processes. Note +that Python code which contains a function definition does NOT "execute" +the function when it is run; it simply defines the function so that it +can be invoked later. + +The *here* keyword does the same thing, except that the Python code +follows as a single argument to the *here* keyword. This can be done +using triple quotes as delimiters, as in the examples above and below. +This allows Python code to be listed verbatim in your input script, with +proper indentation, blank lines, and comments, as desired. See the +:doc:`Commands parse ` doc page, for an explanation of +how triple quotes can be used as part of input script syntax. + +The *exists* keyword takes no argument. It simply means that Python +code containing the needed Python function has already been loaded into +the LAMMPS Python interpreter, for example by previous *python source* +command or in a file that was loaded previously with the *file* +keyword. This allows use of a single file of Python code which contains +multiple functions, any of which can be used in the same (or different) +input scripts (see below). + +Note that the Python code that is loaded and run by the *file* or *here* +keyword must contain a function with the specified function *name*. To +operate properly when the function is later invoked, the code for the +function must match the *input* and *return* and *format* keywords +specified by the python command. Otherwise Python will generate an +error. + +---------- + +The other keywords which can be used with the *python* command are +*input*, *return*, *format*, and *length*. The *input* keyword defines how many arguments *N* the Python function expects. If it takes no arguments, then the *input* keyword should not @@ -169,35 +247,63 @@ itself using the :doc:`LAMMPS Python module `. This enables the function to call back to LAMMPS through its library interface as explained below. This allows the Python function to query or set values internal to LAMMPS which can affect the subsequent -execution of the input script. A LAMMPS variable can also be used as an -argument, specified as v_name, where "name" is the name of the variable. -Any style of LAMMPS variable returning a scalar or a string can be used, -as defined by the :doc:`variable ` command. The *format* -keyword must be used to set the type of data that is passed to Python. -Each time the Python function is invoked, the LAMMPS variable is -evaluated and its value is passed to the Python function. +execution of the input script. + +A LAMMPS variable can also be used as an *input* argument, specified as +v_name, where "name" is the name of the variable defined in the input +script. Any style of LAMMPS variable returning a scalar or a string can +be used, as defined by the :doc:`variable ` command. The +style of variable must be consistent with the *format* keyword +specification for the type of data that is passed to Python. Each time +the Python function is invoked, the LAMMPS variable is evaluated and its +value is passed as an argument to the Python function. Note that a +python-style variable can be used as an argument, which means that the a +Python function can use arguments which invoke other Python functions. + +A LAMMPS internal-style variable can also be used as an *input* +argument, specified as iv_name, where "name" is the name of the +internal-style variable. The internal-style variable does not have to +be defined in the input script (though it can be); if it is not defined, +this command creates an :doc:`internal-style variable ` with +the specified name. + +An internal-style variable must be used when an equal-style, +vector-style, or atom-style variable triggers the invocation of the +Python function defined by this command, by including a Python function +wrapper with arguments in its formula. Each of the arguments must be +specified as an internal-style variable via the *input* keyword. + +In brief, the syntax for a Python function wrapper in a variable formula +is ``py_varname(arg1,arg2,...argN)``, where "varname" is the name of a +python-style variable associated with a Python function defined by this +command. One or more arguments to the function wrapper can themselves +be sub-formulas which the variable command will evaluate and pass as +arguments to the Python function. This is done by assigning the numeric +result for each argument to an internal-style variable; thus the *input* +keyword must specify the arguments as internal-style variables and their +format (see below) as "f" for floating point. This is because LAMMPS +variable formulas are calculated with floating point arithmetic (any +integer values are converted to floating point). Note that the Python +function can also have additional inputs, also specified by the *input* +keyword, which are NOT arguments in the Python function wrapper. See +the example below for the ``mixedargs`` Python function. + +See the :doc:`variable ` command doc page for full details on +formula syntax including for Python function wrappers. Examples using +Python function wrappers are shown below. Note that as explained above +with python-style variables, Python function wrappers can be nested; a +sub-formula for an argument can contain its own Python function wrapper +which invokes another Python function. The *return* keyword is only needed if the Python function returns a -value. The specified *varReturn* must be of the form v_name, where -"name" is the name of a python-style LAMMPS variable, defined by the +value. The specified *varReturn* is of the form v_name, where "name" is +the name of a python-style LAMMPS variable, defined by the :doc:`variable ` command. The Python function can return a -numeric or string value, as specified by the *format* keyword. - -As explained on the :doc:`variable ` doc page, the definition -of a python-style variable associates a Python function name with the -variable. This must match the *Python function name* first argument of -the *python* command. For example these two commands would be -consistent: - -.. code-block:: LAMMPS - - variable foo python myMultiply - python myMultiply return v_foo format f file funcs.py - -The two commands can appear in either order in the input script so -long as both are specified before the Python function is invoked for -the first time. Afterwards, the variable 'foo' is associated with -the Python function 'myMultiply'. +numeric or string value, as specified by the *format* keyword. This +return value is *only* accessible when its associated python-style +variable is evaluated. When the *invoke* keyword is used, the return +value of the python function is ignored unless the optional *logreturn* +argument is specified. The *format* keyword must be used if the *input* or *return* keywords are used. It defines an *fstring* with M characters, where M = sum of @@ -214,47 +320,16 @@ but only if the output of the Python function is flagged as a numeric value ("i" or "f") via the *format* keyword. If the *return* keyword is used and the *format* keyword specifies the -output as a string, then the default maximum length of that string is -63 characters (64-1 for the string terminator). If you want to return -a longer string, the *length* keyword can be specified with its *Nlen* -value set to a larger number (the code allocates space for Nlen+1 to -include the string terminator). If the Python function generates a +output as a string, then the default maximum length of that string is 63 +characters (64-1 for the string terminator). If you want to return a +longer string, the *length* keyword can be specified with its *Nlen* +value set to a larger number. LAMMPS will then allocate Nlen+1 space to +include the string terminator. If the Python function generates a string longer than the default 63 or the specified *Nlen*, it will be truncated. ---------- -Either the *file*, *here*, or *exists* keyword must be used, but only -one of them. These keywords specify what Python code to load into the -Python interpreter. The *file* keyword gives the name of a file -containing Python code, which should end with a ".py" suffix. The code -will be immediately loaded into and run in the "main" module of the -Python interpreter. The Python code will be executed in parallel on all -MPI processes. Note that Python code which contains a function -definition does not "execute" the function when it is run; it simply -defines the function so that it can be invoked later. - -The *here* keyword does the same thing, except that the Python code -follows as a single argument to the *here* keyword. This can be done -using triple quotes as delimiters, as in the examples above. This -allows Python code to be listed verbatim in your input script, with -proper indentation, blank lines, and comments, as desired. See the -:doc:`Commands parse ` doc page, for an explanation of -how triple quotes can be used as part of input script syntax. - -The *exists* keyword takes no argument. It means that Python code -containing the required Python function with the given name has already -been executed, for example by a *python source* command or in the same -file that was used previously with the *file* keyword. - -Note that the Python code that is loaded and run must contain a function -with the specified function name. To operate properly when later -invoked, the function code must match the *input* and *return* and -*format* keywords specified by the python command. Otherwise Python -will generate an error. - ----------- - This section describes how Python code can be written to work with LAMMPS. @@ -275,16 +350,16 @@ keyword once to load several functions, and the *exists* keyword thereafter in subsequent python commands to register the other functions that were previously loaded with LAMMPS. -A Python function you define (or more generally, the code you load) -can import other Python modules or classes, it can make calls to other +A Python function you define (or more generally, the code you load) can +import other Python modules or classes, it can make calls to other system functions or functions you define, and it can access or modify global variables (in the "main" module) which will persist between successive function calls. The latter can be useful, for example, to prevent a function from being invoke multiple times per timestep by different commands in a LAMMPS input script that access the returned python-style variable associated with the function. For example, -consider this function loaded with two global variables defined -outside the function: +consider this function loaded with two global variables defined outside +the function: .. code-block:: python @@ -308,32 +383,33 @@ previous value is simply returned, without re-computing it. The "global" statement inside the Python function allows it to overwrite the global variables from within the local context of the function. -Note that if you load Python code multiple times (via multiple python -commands), you can overwrite previously loaded variables and functions -if you are not careful. E.g. if the code above were loaded twice, the -global variables would be re-initialized, which might not be what you -want. Likewise, if a function with the same name exists in two chunks -of Python code you load, the function loaded second will override the -function loaded first. +Also note that if you load Python code multiple times (via multiple +python commands), you can overwrite previously loaded variables and +functions if you are not careful. E.g. if the code above were loaded +twice, the global variables would be re-initialized, which might not be +what you want. Likewise, if a function with the same name exists in two +chunks of Python code you load, the function loaded second will override +the function loaded first. It's important to realize that if you are running LAMMPS in parallel, -each MPI task will load the Python interpreter and execute a local -copy of the Python function(s) you define. There is no connection -between the Python interpreters running on different processors. -This implies three important things. +each MPI task will load the Python interpreter and execute a local copy +of the Python function(s) you define. There is no connection between +the Python interpreters running on different processors. This implies +three important things. First, if you put a print or other statement creating output to the screen in your Python function, you will see P copies of the output, when running on P processors. If the prints occur at (nearly) the same -time, the P copies of the output may be mixed together. When loading -the LAMMPS Python module into the embedded Python interpreter, it is -possible to pass the pointer to the current LAMMPS class instance and -via the Python interface to the LAMMPS library interface, it is possible -to determine the MPI rank of the current process and thus adapt the -Python code so that output will only appear on MPI rank 0. The -following LAMMPS input demonstrates how this could be done. The text -'Hello, LAMMPS!' should be printed only once, even when running LAMMPS -in parallel. +time, the P copies of the output may be mixed together. + +It is possible to avoid this issue, by passing the pointer to the +current LAMMPS class instance to the Python function via the {input} +SELF argument described above. The Python function can then use the +Python interface to the LAMMPS library interface, and determine the MPI +rank of the current process. The Python code can then ensure output +will only appear on MPI rank 0. The following LAMMPS input demonstrates +how this could be done. The text 'Hello, LAMPS!' should be printed only +once, even when running LAMMPS in parallel. .. code-block:: LAMMPS @@ -348,27 +424,26 @@ in parallel. python python_hello invoke -If your Python code loads Python modules that are not pre-loaded by the -Python library, then it will load the module from disk. This may be a -bottleneck if 1000s of processors try to load a module at the same time. -On some large supercomputers, loading of modules from disk by Python may -be disabled. In this case you would need to pre-build a Python library -that has the required modules pre-loaded and link LAMMPS with that -library. +Second, if your Python code loads Python modules that are not pre-loaded +by the Python library, then it will load the module from disk. This may +be a bottleneck if 1000s of processors try to load a module at the same +time. On some large supercomputers, loading of modules from disk by +Python may be disabled. In this case you would need to pre-build a +Python library that has the required modules pre-loaded and link LAMMPS +with that library. -Third, if your Python code calls back to LAMMPS (discussed in the -next section) and causes LAMMPS to perform an MPI operation requires -global communication (e.g. via MPI_Allreduce), such as computing the -global temperature of the system, then you must ensure all your Python +Third, if your Python code calls back to LAMMPS (discussed in the next +section) and causes LAMMPS to perform an MPI operation requires global +communication (e.g. via MPI_Allreduce), such as computing the global +temperature of the system, then you must ensure all your Python functions (running independently on different processors) call back to LAMMPS. Otherwise the code may hang. ---------- -Your Python function can "call back" to LAMMPS through its -library interface, if you use the SELF input to pass Python -a pointer to LAMMPS. The mechanism for doing this in your -Python function is as follows: +As mentioned above, a Python function can "call back" to LAMMPS through +its library interface, if the SELF input is used to pass Python a +pointer to LAMMPS. The mechanism for doing this is as follows: .. code-block:: python @@ -393,15 +468,15 @@ appeared in your input script. In this case, LAMMPS should output Hello from inside Python to the screen and log file. Note that since the LAMMPS print command -itself takes a string in quotes as its argument, the Python string -must be delimited with a different style of quotes. +itself takes a string in quotes as its argument, the Python string must +be delimited with a different style of quotes. -The :doc:`Python_head` page describes the syntax -for how Python wraps the various functions included in the LAMMPS -library interface. +The :doc:`Python_head` page describes the syntax for how Python wraps +the various functions included in the LAMMPS library interface. -A more interesting example is in the ``examples/python/in.python`` script -which loads and runs the following function from ``examples/python/funcs.py``: +A more interesting example is in the ``examples/python/in.python`` +script which loads and runs the following function from +``examples/python/funcs.py``: .. code-block:: python @@ -416,7 +491,7 @@ which loads and runs the following function from ``examples/python/funcs.py``: lmp.set_variable("cut",cut) # set a variable in LAMMPS lmp.command("pair_style lj/cut ${cut}") # LAMMPS command - #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + #lmp.command("pair_style lj/cut %d" % cut) # alternate form of LAMMPS command lmp.command("pair_coeff * * 1.0 1.0") # ditto lmp.command("run 10") # ditto @@ -432,51 +507,160 @@ with these input script commands: python loop invoke This has the effect of looping over a series of 10 short runs (10 -timesteps each) where the pair style cutoff is increased from a value -of 1.0 in distance units, in increments of 0.1. The looping stops -when the per-atom potential energy falls below a threshold of -4.0 in -energy units. More generally, Python can be used to implement a loop -with complex logic, much more so than can be created using the LAMMPS +timesteps each) where the pair style cutoff is increased from a value of +1.0 in distance units, in increments of 0.1. The looping stops when the +per-atom potential energy falls below a threshold of -4.0 in energy +units. More generally, Python can be used to implement a loop with +complex logic, much more so than can be created using the LAMMPS :doc:`jump ` and :doc:`if ` commands. Several LAMMPS library functions are called from the loop function. Get_natoms() returns the number of atoms in the simulation, so that it can be used to normalize the potential energy that is returned by -extract_compute() for the "thermo_pe" compute that is defined by -default for LAMMPS thermodynamic output. Set_variable() sets the -value of a string variable defined in LAMMPS. This library function -is a useful way for a Python function to return multiple values to -LAMMPS, more than the single value that can be passed back via a -return statement. This cutoff value in the "cut" variable is then -substituted (by LAMMPS) in the pair_style command that is executed -next. Alternatively, the "LAMMPS command option" line could be used -in place of the 2 preceding lines, to have Python insert the value -into the LAMMPS command string. +extract_compute() for the "thermo_pe" compute that is defined by default +for LAMMPS thermodynamic output. Set_variable() sets the value of a +string variable defined in LAMMPS. This library function is a useful +way for a Python function to return multiple values to LAMMPS, more than +the single value that can be passed back via a return statement. This +cutoff value in the "cut" variable is then substituted (by LAMMPS) in +the pair_style command that is executed next. Alternatively, the +"alternate form of LAMMPS command" line could be used in place of the 2 +preceding lines, to have Python insert the value into the LAMMPS command +string. .. note:: When using the callback mechanism just described, recognize that - there are some operations you should not attempt because LAMMPS cannot - execute them correctly. If the Python function is invoked between - runs in the LAMMPS input script, then it should be OK to invoke any - LAMMPS input script command via the library interface command() or - file() functions, so long as the command would work if it were - executed in the LAMMPS input script directly at the same point. + there are some operations you should not attempt because LAMMPS + cannot execute them correctly. If the Python function is invoked + between runs in the LAMMPS input script, then it should be OK to + invoke any LAMMPS input script command via the library interface + command() or file() functions, so long as the command would work if + it were executed in the LAMMPS input script directly at the same + point. -However, a Python function can also be invoked during a run, whenever -an associated LAMMPS variable it is assigned to is evaluated. If the -variable is an input argument to another LAMMPS command (e.g. :doc:`fix setforce `), then the Python function will be invoked -inside the class for that command, in one of its methods that is -invoked in the middle of a timestep. You cannot execute arbitrary -input script commands from the Python function (again, via the -command() or file() functions) at that point in the run and expect it -to work. Other library functions such as those that invoke computes -or other variables may have hidden side effects as well. In these -cases, LAMMPS has no simple way to check that something illogical is -being attempted. -The same applies to Python functions called during a simulation run at -each time step using :doc:`fix python/invoke `. +---------- + +As noted above, a Python function can be invoked during a run, whenever +an associated python-style variable it is assigned to is evaluated. + +If the variable is an input argument to another LAMMPS command +(e.g. :doc:`fix setforce `), then the Python function will +be invoked inside the class for that command, possibly in one of its +methods that is invoked in the middle of a timestep. You cannot execute +arbitrary input script commands from the Python function (again, via the +command() or file() functions) at that point in the run and expect it to +work. Other library functions such as those that invoke computes or +other variables may have hidden side effects as well. In these cases, +LAMMPS has no simple way to check that something illogical is being +attempted. + +The same constraints apply to Python functions called during a +simulation run at each time step using the :doc:`fix python/invoke +` command. + +---------- + +As noted above, a Python function can also be invoked within the formula +for an equal-style, vector-style, or atom-style variable. This means +the Python function will be invoked whenever that variable is invoked. +In the case of a vector-style variable, the Python function can be +invoked once per element of the global vector. In the case of an +atom-style variable, the Python function can be invoked once per atom. + +Here are three simple examples using equal-, vector-, and atom-style +variables to trigger execution of a Python function: + +.. code-block:: LAMMPS + + variable foo python truncate + python truncate return v_foo input 1 iv_arg format fi here """ + def truncate(x): + return int(x) + """ + variable ptrunc equal py_foo(press) + print "TRUNCATED pressure = ${ptrunc}" + +The Python ``truncate`` function simply converts a floating-point value +to an integer value. When the LAMMPS print command evaluates the +equal-style ``ptrunc`` variable, the current thermodynamic pressure is +passed to the Python function. The truncated value is output to the +screen and logfile by the print command. Note that the *input* keyword +for the *python* command, specifies an internal-style variable named +"arg" as iv_arg which is required to invoke the Python function from a +Python function wrapper. + +The last 2 lines can be replaced by these to define a vector-style +variable which invokes the same Python ``truncate`` function: + +.. code-block:: LAMMPS + + compute ke all temp + variable ke vector c_ke + variable ketrunc vector py_foo(v_ke) + thermo_style custom step temp epair v_ketrunc[*6] + +The vector-style variable ``ketrunc`` invokes the Python ``truncate`` +function on each of the 6 components of the global kinetic energy tensor +calculated by the :doc:`compute ke ` command. The 6 +truncated values will be printed with thermo output to the screen and +log file. + +Or the last 2 lines of the equal-style variable example can be replaced +by these to define atom-style variables which invoke the same Python +``truncate`` function: + +.. code-block:: LAMMPS + + variable xtrunc atom py_foo(x) + variable ytrunc atom py_foo(y) + variable ztrunc atom py_foo(z) + dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +When the dump command invokes the 3 atom-style variables, their +arguments x,y,z to the Python function wrapper are the current per-atom +coordinates of each atom. The Python ``truncate`` function is thus +invoked 3 times for each atom, and the truncated coordinate values for +each atom are written to the dump file. + +Note that when using a Python function wrapper in a variable, arguments +can be passed to the Python function either from the variable formula or +by *input* keyword to the :doc:`python command `. For example, +consider these (made up) commands: + +.. code-block:: LAMMPS + + variable foo python mixedargs + python mixedargs return v_foo input 6 7.5 v_myValue iv_arg1 iv_argy iv_argz v_flag & + format fffffsf here """ + def mixedargs(a,b,x,y,z,flag): + ... + return result + """ + variable flag string optionABC + variable myValue equal "2.0*temp*c_pe" + compute pe all pe + compute peatom all pe/atom + variable field atom py_foo(x+3.0,sqrt(y),(z-zlo)*c_peatom) + +They define a Python ``mixedargs`` function with 6 arguments. Three of +them are internal-style variables, which the variable formula calculates +as numeric values for each atom and passes to the function. In this +example, these arguments are themselves small formulas containing the +x,y,z coordinates of each atom as well as a per-atom compute (c_peratom) +and thermodynamic keyword (zlo). + +The other three arguments ``(7.5,v_myValue,v_flag)`` are defined by the +*python* command. The first and last are constant values ("7.5" and the +``optionABC`` string). The second argument (``myValue``) is the result +of an equal-style variable formula which accesses the system temperature +and potential energy. + +The "result" returned by each invocation of the Python ``mixedargs`` +function becomes the per-atom value in the atom-style "field" variable, +which could be output to a dump file or used elsewhere in the input +script. ---------- @@ -485,12 +669,11 @@ interactively or by using Python to launch a Python script stored in a file, and your code has an error, you will typically see informative error messages. That is not the case when you run Python code from LAMMPS using an embedded Python interpreter. The code will typically -fail silently. LAMMPS will catch some errors but cannot tell you -where in the Python code the problem occurred. For example, if the -Python code cannot be loaded and run because it has syntax or other -logic errors, you may get an error from Python pointing to the -offending line, or you may get one of these generic errors from -LAMMPS: +fail silently. LAMMPS will catch some errors but cannot tell you where +in the Python code the problem occurred. For example, if the Python +code cannot be loaded and run because it has syntax or other logic +errors, you may get an error from Python pointing to the offending line, +or you may get one of these generic errors from LAMMPS: .. parsed-literal:: @@ -504,16 +687,16 @@ you will typically get this generic error from LAMMPS: Python function evaluation failed -Here are three suggestions for debugging your Python code while -running it under LAMMPS. +Here are three suggestions for debugging your Python code while running +it under LAMMPS. First, don't run it under LAMMPS, at least to start with! Debug it using plain Python. Load and invoke your function, pass it arguments, check return values, etc. -Second, add Python print statements to the function to check how far -it gets and intermediate values it calculates. See the discussion -above about printing from Python when running in parallel. +Second, add Python print statements to the function to check how far it +gets and intermediate values it calculates. See the discussion above +about printing from Python when running in parallel. Third, use Python exception handling. For example, say this statement in your Python function is failing, because you have not initialized the @@ -523,8 +706,7 @@ variable foo: foo += 1 -If you put one (or more) statements inside a "try" statement, -like this: +If you put one (or more) statements inside a "try" statement, like this: .. code-block:: python @@ -563,13 +745,15 @@ If you use Python code which calls back to LAMMPS, via the SELF input argument explained above, there is an extra step required when building LAMMPS. LAMMPS must also be built as a shared library and your Python function must be able to load the :doc:`"lammps" Python module -` that wraps the LAMMPS library interface. These are the -same steps required to use Python by itself to wrap LAMMPS. Details on -these steps are explained on the :doc:`Python ` doc page. -Note that it is important that the stand-alone LAMMPS executable and the -LAMMPS shared library be consistent (built from the same source code -files) in order for this to work. If the two have been built at -different times using different source files, problems may occur. +` that wraps the LAMMPS library interface. + +These are the same steps required to use Python by itself to wrap +LAMMPS. Details on these steps are explained on the :doc:`Python +` doc page. Note that it is important that the stand-alone +LAMMPS executable and the LAMMPS shared library be consistent (built +from the same source code files) in order for this to work. If the two +have been built at different times using different source files, +problems may occur. Another limitation of calling back to Python from the LAMMPS module using the *python* command in a LAMMPS input is that both, the Python @@ -583,7 +767,8 @@ global variables will become invisible. Related commands """""""""""""""" -:doc:`shell `, :doc:`variable `, :doc:`fix python/invoke ` +:doc:`shell `, :doc:`variable `, +:doc:`fix python/invoke ` Default """"""" diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index 7f0e5bee42..b2963a19b9 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -16,12 +16,13 @@ Syntax .. parsed-literal:: - field = *x* or *y* or *z* or *vx* or *vy* or *vz* or *q* or *ix* or *iy* or *iz* or *fx* or *fy* or *fz* + field = *x* or *y* or *z* or *vx* or *vy* or *vz* or *q* or *ix* or *iy* or *iz* or *fx* or *fy* or *fz* or *apip_lambda* *x*,\ *y*,\ *z* = atom coordinates *vx*,\ *vy*,\ *vz* = velocity components *q* = charge *ix*,\ *iy*,\ *iz* = image flags in each dimension *fx*,\ *fy*,\ *fz* = force components + *apip_lambda* = switching parameter of an :doc:`adaptive-precision interatomic potential ` * zero or more keyword/value pairs may be appended * keyword = *nfile* or *box* or *timestep* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format* diff --git a/doc/src/set.rst b/doc/src/set.rst index d2c865dfbb..10a6c0993d 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -23,8 +23,8 @@ Syntax * one or more keyword/value pairs may be appended -* keyword = *angle* or *angmom* or *bond* or *cc* or *charge* or - *density* or *density/disc* or *diameter* or *dihedral* or *dipole* +* keyword = *angle* or *angmom* or *apip/lambda* or *bond* or *cc* or *charge* + or *density* or *density/disc* or *diameter* or *dihedral* or *dipole* or *dipole/random* or *dpd/theta* or *edpd/cv* or *edpd/temp* or *epsilon* or *image* or *improper* or *length* or *mass* or *mol* or *omega* or *quat* or *quat/random* or *radius/electron* or *shape* or @@ -41,6 +41,10 @@ Syntax *angmom* values = Lx Ly Lz Lx,Ly,Lz = components of angular momentum vector (distance-mass-velocity units) any of Lx,Ly,Lz can be an atom-style variable (see below) + *apip/lambda* value = fast or precise or float + fast = switching parameter of fast potential (1) + precise = switching parameter of fast potential (0) + float = constant float or atom-style variable (between 0 and 1) *bond* value = numeric bond type or bond type label, for all bonds between selected atoms *cc* values = index cc index = index of a chemical species (1 to Nspecies) @@ -632,6 +636,13 @@ atoms. Keywords *x*, *y*, *z* set the coordinates of all selected atoms. +Keyword *apip/lambda* sets the switching parameter of an +adaptive-precision interatomic potential (:doc:`APIP `). +The precise potential is used for an atom when its switching parameter +:math:`\lambda` is 0. The fast potential is used for an atom when its +switching parameter :math:`\lambda` is 1. Both potentials are partially +used for :math:`\lambda\in(0,1)`. + Keywords *i_name*, *d_name*, *i2_name*, *d2_name* refer to custom per-atom integer and floating-point vectors or arrays that have been added via the :doc:`fix property/atom ` command. diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 75a13e47e1..7a18c5f55e 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -45,7 +45,8 @@ Syntax *universe* args = one or more strings *world* args = one string for each partition of processors - *equal* or *vector* or *atom* args = one formula containing numbers, thermo keywords, math operations, built-in functions, atom values and vectors, compute/fix/variable references + *equal* or *vector* or *atom* args = one formula containing numbers, thermo keywords, + math operations, built-in functions, atom values and vectors, compute/fix/variable references numbers = 0.0, 100, -5.4, 2.8e-4, etc constants = PI, version, on, off, true, false, yes, no thermo keywords = vol, ke, press, etc from :doc:`thermo_style ` @@ -67,8 +68,13 @@ Syntax bound(group,dir,region), gyration(group,region), ke(group,reigon), angmom(group,dim,region), torque(group,dim,region), inertia(group,dimdim,region), omega(group,dim,region) - special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label), is_timeout() - feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id) + special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), + gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), + extract_setting(name), label2type(kind,label), + is_typelabel(kind,label), is_timeout() + feature functions = is_available(category,feature), is_active(category,feature), + is_defined(category,id) + python function wrapper = py_varname(x,y,z,...) atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] atom vector = id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz custom atom property = i_name, d_name, i_name[i], d_name[i], i2_name[i], d2_name[i], i2_name[i][j], d2_name[i][j] @@ -127,18 +133,21 @@ command), or used as input to an averaging fix (see the :doc:`fix ave/time ` command). Variables of style *vector* store a formula which produces a vector of such values which can be used as input to various averaging fixes, or elements of which can be part of -thermodynamic output. Variables of style *atom* store a formula which -when evaluated produces one numeric value per atom which can be output -to a dump file (see the :doc:`dump custom ` command) or used as -input to an averaging fix (see the :doc:`fix ave/chunk -` and :doc:`fix ave/atom ` commands). -Variables of style *atomfile* can be used anywhere in an input script -that atom-style variables are used; they get their per-atom values -from a file rather than from a formula. Variables of style *python* -can be hooked to Python functions using code you provide, so that the -variable gets its value from the evaluation of the Python code. -Variables of style *internal* are used by a few commands which set -their value directly. +thermodynamic output. + +Variables of style *atom* store a formula which when evaluated +produces one numeric value per atom which can be output to a dump file +(see the :doc:`dump custom ` command) or used as input to an +averaging fix (see the :doc:`fix ave/chunk ` and +:doc:`fix ave/atom ` commands). Variables of style +*atomfile* can be used anywhere in an input script that atom-style +variables are used; they get their per-atom values from a file rather +than from a formula. + +Variables of style *python* can be hooked to Python functions using +Python code you provide, so that the variable gets its value from the +evaluation of the Python code. Variables of style *internal* are used +by a few commands which set their value directly. .. note:: @@ -166,15 +175,16 @@ simulation. .. note:: - When an input script line is encountered that defines a variable - of style *equal* or *vector* or *atom* or *python* that contains a - formula or Python code, the formula is NOT immediately evaluated. It - will be evaluated every time when the variable is **used** instead. If - you simply want to evaluate a formula in place you can use as - so-called. See the section below about "Immediate Evaluation of - Variables" for more details on the topic. This is also true of a - *format* style variable since it evaluates another variable when it is - invoked. + When an input script line is encountered that defines a variable of + style *equal* or *vector* or *atom* or *python* that contains a + formula or links to Python code, the formula or Python code is NOT + immediately evaluated. Instead, it is evaluated each time the + variable is **used**. If you simply want to evaluate a formula in + place you can use a so-called immediate variable. as described in + the preceding note. Or see the section below about "Immediate + Evaluation of Variables" for more details on the topic. This is + also true of a *format* style variable since it evaluates another + variable when it is invoked. Variables of style *equal* and *vector* and *atom* can be used as inputs to various other commands which evaluate their formulas as @@ -183,12 +193,12 @@ this context, variables of style *timer* or *internal* or *python* can be used in place of an equal-style variable, with the following two caveats. -First, internal-style variables can be used except by commands that -set the value stored by the internal variable. When the LAMMPS -command evaluates the internal-style variable, it will use the value -set (internally) by another command. Second, python-style variables -can be used so long as the associated Python function, as defined by -the :doc:`python ` command, returns a numeric value. When the +First, internal-style variables require their values be set by code +elsewhere in LAMMPS. When a LAMMPS input script or command evaluates +an internal-style variable, it must have a current value set +(internally) via that mechanism. Second, python-style variables can +be used so long as the associated Python function, as defined by the +:doc:`python ` command, returns a numeric value. When the LAMMPS command evaluates the python-style variable, the Python function will be executed. @@ -388,13 +398,24 @@ using the :doc:`command-line switch -var `. For the *internal* style a numeric value is provided. This value will be assigned to the variable until a LAMMPS command sets it to a new -value. There are currently only two LAMMPS commands that require -*internal* variables as inputs, because they reset them: -:doc:`create_atoms ` and :doc:`fix controller -`. As mentioned above, an internal-style variable can -be used in place of an equal-style variable anywhere else in an input -script, e.g. as an argument to another command that allows for -equal-style variables. +value. + +Note however, that most commands which use internal-style variables do +not require them to be defined in the input script. They create one or +more internal-style variables if they do not already exist. Examples +are these commands: + +* :doc:`create_atoms ` +* :doc:`fix deposit ` +* :doc:`compute bond/local ` +* :doc:`compute angle/local ` +* :doc:`compute dihedral/local ` +* :doc:`python ` command in conjunction with Python function wrappers used in equal- and atom-style variable formulas + +A command which does require an internal-style variable to be defined in +the input script is the :doc:`fix controller ` command, +because another (arbitrary) command typically also references the +variable. ---------- @@ -439,6 +460,15 @@ python-style variable can be used in place of an equal-style variable anywhere in an input script, e.g. as an argument to another command that allows for equal-style variables. +A python-style variable can also be used within the formula for an +equal-style or atom-style formula in a Python function wrapper, as +explained below for variable formulas. In this context, the usage +syntax is py_varname(arg1,arg2,...), where varname is the name of the +python-style variable. When a Python wrapper function is used in an +atom-style formula, it can be invoked once per atom using arguments +specific to each atom. The resulting values in the atom-style +variable can thus be calculated by Python code. + ---------- For the *string* style, a single string is assigned to the variable. @@ -528,9 +558,9 @@ is a valid (though strange) variable formula: Specifically, a formula can contain numbers, constants, thermo keywords, math operators, math functions, group functions, region -functions, special functions, feature functions, atom values, atom -vectors, custom atom properties, compute references, fix references, and references to other -variables. +functions, special functions, feature functions, Python function +wrappers, atom values, atom vectors, custom atom properties, compute +references, fix references, and references to other variables. +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Number | 0.2, 100, 1.0e20, -15.4, etc | @@ -551,6 +581,8 @@ variables. +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) | +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Python func wrapper | py_varname(x,y,z,...) | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] | +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q | @@ -1161,6 +1193,84 @@ variable name. ---------- +Python Function wrapper +------------------------ + +A Python function wrapper enables the formula for an equal-style or +atom-style variable to invoke functions coded in Python. In the case +of an equal-style variable, the Python-coded function will be invoked +once. In the case of an atom-style variable, it can be invoked once +per atom, if one or more of its arguments include a per-atom quantity, +e.g. the position of an atom. As illustrated below, the reason to use +a Python function wrapper is to make it easy to pass LAMMPS-related +arguments to the Python-coded function associated with a python-style +variable. + +The syntax for defining a Python function wrapper is + +.. code-block:: LAMMPS + + py_varname(arg1,arg2,...argN) + +where *varname* is the name of a python-style variable which couples +to a Python-coded function. The function will be passed the zero or +more arguments listed in parentheses: *arg1*, *arg2*, ... *argN*. As +with Math Functions, each argument can itself be an arbitrarily +complex formula. + +A Python function wrapper can be used in the following manner by an +input script: + +.. code-block:: LAMMPS + + variable foo python truncate + python truncate return v_foo input 1 v_arg format fi here """ + def truncate(x): + return int(x) + """ + variable xtrunc atom py_foo(x) + variable ytrunc atom py_foo(y) + variable ztrunc atom py_foo(z) + dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +The first two commands define a python-style variable *foo* and couple +it to the Python-coded function *truncate()* which takes a single +floating point argument, and returns its truncated integer value. In +this case, the Python code for truncate() is included in the *python* +command; it could also be contained in a file. See the :doc:`python +` command doc page for details. + +The next three commands define atom-style variables *xtrunc*, +*ytrunc*, and *ztrunc*. Each of them include the same Python function +wrapper in their formula, with a different argument. The atom-style +variable *xtrunc* will invoke the python-style variable *foo*, which +will in turn invoke the Python-coded *truncate()* method. Because +*xtrunc* is an atom-style variable, and the argument *x* in the Python +function wrapper is a per-atom quantity (the x-coord of each atom), +each processor will invoke the *truncate()* method once per atom, for +the atoms it owns. + +When invoked for the Ith atom, the value of the *arg* internal-style +variable, defined by the *python* command, is set to the x-coord of +the Ith atom. The call via python-style variable *foo* to the Python +*truncate()* function passes the value of the *arg* variable as the +function's first (and only) argument. Likewise, the return value of +the Python function is stored by the python-style variable *foo* and +used in the *xtrunc* atom-style variable formula for the Ith atom. + +The resulting per-atom vector for *xtrunc* will thus contain the +truncated x-coord of every atom in the system. The dump command +includes the truncated xyz coords for each atom in its output. + +See the :doc:`python ` command for more details on options the +*python* command can specify as well as examples of more complex Python +functions which can be wrapped in this manner. In particular, the +Python function can take a variety of arguments, some generated by the +*python* command, and others by the arguments of the Python function +wrapper. + +---------- + Atom Values and Vectors ----------------------- diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index fbb161baa5..6d2a096efe 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -2,6 +2,7 @@ Sphinx >= 5.3.0, <8.3.0 sphinxcontrib-spelling sphinxcontrib-jquery sphinx-design +sphinx-toolbox git+https://github.com/akohlmey/sphinx-fortran@parallel-read sphinx-tabs>=3.4.1 breathe @@ -10,3 +11,4 @@ six pyyaml linkchecker ipython +numpy diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 073143a7e9..6039b3610e 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -50,6 +50,7 @@ extensions = [ 'sphinx.ext.mathjax', 'sphinx.ext.imgmath', 'sphinx.ext.autodoc', + 'sphinx_toolbox.collapse', 'lammps_theme', 'sphinxcontrib.jquery', 'sphinxfortran.fortran_domain', @@ -370,6 +371,17 @@ latex_elements = { {% \hypersetup{pageanchor=false}% avoid duplicate destination warnings \begin{titlepage}% + \sffamily\Large + The LAMMPS developers are thinking about dropping the PDF format version of + the LAMMPS manual. This would allow us to focus on the HTML version, use + HTML-only features, and skip checking if the documentation source files, + especially the embedded mathematical expressions, are compatible with \LaTeX{} output. + + Please let us know how you feel about this change by sending an email to + \texttt{developers@lammps.org} stating whether you agree or disagree with + removing support for the PDF format version of the manual and optionally + provide arguments for your preference. + \clearpage \sffamily\bfseries \begingroup % for PDF information dictionary \def\endgraf{ }\def\and{\& }% diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 668ad913ba..5b7e4a8aeb 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -33,6 +33,7 @@ activationfunctions acylindricity addforce Addington +addstep addtorque adf Adhikari @@ -135,6 +136,8 @@ anton Antonelli anysize api +apip +APIP apolar Apoorva Appl @@ -230,6 +233,7 @@ Bagi Bagnold Baig Bajaj +bak Bal balancer Balankura @@ -529,6 +533,7 @@ civ CKD ckk Clang +clearstep clearstore Cleary Clebsch @@ -653,6 +658,7 @@ CSiC csld cslib CSlib +csp cstdio cstdlib cstring @@ -1383,6 +1389,7 @@ gmres gname gneb GNEB +Godehard Goerigk Goga Goldfarb @@ -1618,6 +1625,7 @@ Imageint Imagemagick imagename imd +Immel Impey impl improperlist @@ -3129,6 +3137,7 @@ Pxy pxz py Py +pyargs pydir pylammps PyLammps @@ -3845,6 +3854,7 @@ Thiaville Thibaudeau Thijsse Thirumalai +thr Threadripper threebody thrid @@ -4071,6 +4081,7 @@ Vaiwala valent Valeriu valgrind +validator Valone valuev Valuev @@ -4080,6 +4091,7 @@ Vanduyfhuys varargs varavg variational +varname Varshalovich Varshney vashishta diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 5003b3826b..d79a807488 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -79,6 +79,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(mpi_finalize); ADDSYM(kokkos_finalize); ADDSYM(python_finalize); + ADDSYM(plugin_finalize); ADDSYM(error); ADDSYM(expand); @@ -140,6 +141,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(scatter_subset); ADDSYM(create_atoms); + ADDSYM(create_molecule); ADDSYM(find_pair_neighlist); ADDSYM(find_fix_neighlist); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 73cef7bc19..dcc9d982d5 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -134,6 +134,7 @@ struct _liblammpsplugin { void (*mpi_finalize)(); void (*kokkos_finalize)(); void (*python_finalize)(); + void (*plugin_finalize)(); void (*error)(void *, int, const char *); char *(*expand)(void *, const char *); @@ -206,6 +207,7 @@ struct _liblammpsplugin { int (*create_atoms)(void *, int, const int64_t *, const int *, const double *, const double *, const int64_t *, int); #endif + int (*create_molecule)(void *, const char *, const char *); int (*find_pair_neighlist)(void *, const char *, int, int, int); int (*find_fix_neighlist)(void *, const char *, int); diff --git a/examples/PACKAGES/apip/Cu-1.yace b/examples/PACKAGES/apip/Cu-1.yace new file mode 100644 index 0000000000..481619951e --- /dev/null +++ b/examples/PACKAGES/apip/Cu-1.yace @@ -0,0 +1,34 @@ +NOTE: This is a simple potential for the example. Production usage without testing is not recommended. Provided by Yury Lysogorskiy (ICAMS, RUB, Germany). +elements: [Cu] +E0: [0] +deltaSplineBins: 0.001 +embeddings: + 0: {ndensity: 2, FS_parameters: [1, 1, 1, 0.5], npoti: FinnisSinclairShiftedScaled, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 15, radbasename: ChebPow, radparameters: [2], radcoefficients: [[[0.99440439385969503, -0.085048653403583918, -0.23248632054717755, -0.22732701549371864, 0.026354948476648921, 0.21853318667456997, 0.05745747498169812, -0.19717925712228765, -0.11474256770370879, 0.12738668745839368, 0.053777769435472259, -0.11094768379576209, 0.072620812391582482, -0.058715761632824881, 0.030359986427775303], [0.96259704765772924, -0.10129488003029259, -0.10345557604916655, -0.020393848425879282, 0.076671442494272601, 0.10318554794001746, 0.0555341702761026, 0.00083194423680727696, -0.018184436957498409, -0.021866885826555403, -0.020179969116479776, 0.021880011516616484, 0.053112509345249602, -0.083707026393616657, 0.020611714544479017], [1.001530579978529, -0.030080648426358471, -0.13318582671063051, -0.24371635685809706, -0.22760541127468878, -0.041144767051648642, 0.18080289144697201, 0.24543156067198274, 0.11014559411659355, -0.069512010077804498, -0.1172049950938457, -0.027509386703874331, 0.056985864219913585, 0.037536629112081353, -0.044222474537374087]], [[0.25716120576634355, 1.7485527550537943, 0.91889737965719875, 0.50902244208852199, -0.15895537149482841, -0.48109723575282892, -0.17843605933015286, 0.39450608859531944, 0.59293909285591195, 0.18268386912819001, -0.34706543720907351, -0.3210061634328315, 0.21678650779400246, 0.39500148786376449, -0.31820913370341625], [0.0079213202761679105, 1.0212489038630681, 0.011530454475879359, -0.049445152058907642, -0.15268524878755677, -0.2319378608755131, -0.20612580998548105, -0.067027395211212315, 0.08241096034972574, 0.11288597065081186, 0.01355948960244063, -0.074722461388416803, -0.022724332047049267, 0.088871664887057056, 0.031667459613258314], [-0.0069872405356639312, 0.9939655327342134, 0.035044055182587928, 0.099765277857093104, 0.11687607289674087, 0.030241996404391416, -0.12367698594314165, -0.22480900218170197, -0.17727517861619441, -0.015144941558075584, 0.11375495728241894, 0.090680932947050971, -0.041190210394591399, -0.10085768296286811, 0.055789864104988186]]], prehc: 0, lambdahc: 0, rcut: 3.8999999999999999, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: density} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.26072556900842869, -0.03073189825062177]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.64429175483702295, -0.1630534353246999]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.51856313423563594, -0.4259316875879266]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.078113533662468398, -0.70352070540668643]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.45633111544093646, -0.7859368117550467]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.19608401600520556, -0.59151667874441172]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.30580228338697285, -0.29248216980800118]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [0.40167461008815436, -0.15647925731818518]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.053519057558225343, -0.25900906688118652]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.20446546815457517, -0.40019216010057629]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.070020661105060208, -0.33441939205411986]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.15734064575001952, -0.055233119903794807]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [13], ls: [0], ms_combs: [0], ctildes: [0.10021406559793103, 0.18641744536767416]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [14], ls: [0], ms_combs: [0], ctildes: [-0.14066730990975543, 0.14711096149210373]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [15], ls: [0], ms_combs: [0], ctildes: [0.031100766650549283, -0.13720067925313634]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0984212008195524, 0.49756623164565855]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.2591109116320176, 0.21348077494861176, -0.5182218232640351, -0.4269615498972234]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.015905361441871636, 0.023783303055646809, -0.031810722883743273, -0.047566606111293624, 0.031810722883743286, 0.047566606111293638]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 1, mus: [0, 0], ns: [2, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.63958612617724186, 1.6623415103929948]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 2, mus: [0, 0], ns: [2, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.14199022782503917, 0.0069900458821809735, -0.28398045565007829, -0.013980091764361944]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 3, mus: [0, 0], ns: [2, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.028732470496968317, -0.037173039560267927, -0.05746494099393664, 0.074346079120535868, 0.057464940993936654, -0.074346079120535882]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.056442895466964321, 0.0054387873274233034]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.025326283180140272, -0.19511149476156769, -0.050652566360280531, 0.39022298952313533]} + - {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.012754475331985416, -0.058934602152610385, -0.025508950663970836, 0.11786920430522078, 0.025508950663970843, -0.11786920430522081]} diff --git a/examples/PACKAGES/apip/Cu_300K_Immel_2023.eam.fs b/examples/PACKAGES/apip/Cu_300K_Immel_2023.eam.fs new file mode 100644 index 0000000000..c019766eb3 --- /dev/null +++ b/examples/PACKAGES/apip/Cu_300K_Immel_2023.eam.fs @@ -0,0 +1,6006 @@ +EAM fit 300K of Immel et al. J. Chem. Phys. 162, 114119 (2025) +Written by atomicrex +Date: 2023-Jun-15 +1 Cu +2000 0.00526402745316 2000 0.00275477238619 5.50679 +29 63.546 0.0 NONE +-0.152055916358 +-0.207644548463 +-0.26181576736 +-0.314603353707 +-0.36604045704 +-0.416159603511 +-0.464992703583 +-0.512571059681 +-0.558925373795 +-0.604085755037 +-0.648081727152 +-0.690942235987 +-0.732695656907 +-0.773369802167 +-0.812991928249 +-0.851588743131 +-0.889186413535 +-0.925810572108 +-0.96148632457 +-0.996238256813 +-1.03009044195 +-1.06306644732 +-1.09518934146 +-1.126481701 +-1.15696561755 +-1.18666270451 +-1.21559410384 +-1.24378049282 +-1.27124209069 +-1.29799866535 +-1.32406953989 +-1.34947359916 +-1.37422929628 +-1.3983546591 +-1.42186729658 +-1.44478440518 +-1.46712277516 +-1.48889879687 +-1.51012846694 +-1.53082739451 +-1.55101080732 +-1.57069355781 +-1.58989012916 +-1.60861464131 +-1.62688085686 +-1.64470218703 +-1.66209169745 +-1.67906211405 +-1.69562582877 +-1.71179490528 +-1.72758108469 +-1.74299579115 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Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877 + +The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package. +The installation of lib/pace is described in src/ML-PACE/README . + +Examples of how to use an adaptive-precision potential are provided in examples/PACKAGES/apip . + +in.vacancy contains a small example that can be used to visualize the transition region and get a visual impression of the selected parameters. +in.surface.balance in a more realistic example, in which a surface is simulated and the benefit of fix apip_atom_weight and fix balance for adaptive-precision interatomic potentials is demonstrated. diff --git a/examples/PACKAGES/apip/data.surface.balance b/examples/PACKAGES/apip/data.surface.balance new file mode 100644 index 0000000000..54b1ca6bdf --- /dev/null +++ b/examples/PACKAGES/apip/data.surface.balance @@ -0,0 +1,80418 @@ +LAMMPS data file via write_data, version 4 Feb 2025, timestep = 0, units = metal + +40200 atoms +1 atom types + +0 36.150000000000006 xlo xhi +0 36.150000000000006 ylo yhi +-1.1656271967370493 362.81505911767835 zlo zhi + +Masses + +1 63.55 + +Atoms # apip + +1 1 36.083977276560475 0.07967806675298258 -0.8299801208441047 -1 0 0 +2 1 1.9796857850763143 1.821544210309803 -1.0217245217887585 0 0 0 +4 1 36.058517294388125 1.8067620517347533 0.7409149479832036 -1 0 0 +8 1 3.7307943302517748 1.8523325351760065 0.7618102170366429 0 0 0 +41 1 0.03397277374994437 3.6601776585384806 -0.9844408544754257 0 0 0 +43 1 1.9000724640999482 3.47865007042148 0.7323347764265015 0 0 0 +45 1 3.8514783651899918 3.6094682326558445 -1.0054140057533023 0 0 0 +6 1 5.609202752421692 1.748860397858774 -0.9711154340654474 0 0 0 +9 1 7.366556301224689 36.115400777613566 -0.9852283604758659 0 -1 0 +12 1 7.364483152075628 1.8203210633120328 0.8933772719165503 0 0 0 +47 1 5.563106819861518 3.606112003364737 0.8978857440024793 0 0 0 +49 1 7.294289076828603 3.5802428540275173 -0.8450487035441773 0 0 0 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-0.73538744771547 -0.3994894956610291 diff --git a/examples/PACKAGES/apip/data.validate b/examples/PACKAGES/apip/data.validate new file mode 100644 index 0000000000..926351df58 --- /dev/null +++ b/examples/PACKAGES/apip/data.validate @@ -0,0 +1,80 @@ +LAMMPS data file via write_data, version 2 Apr 2025, timestep = 0, units = metal + +31 atoms +1 atom types + +0 7.23 xlo xhi +0 7.23 ylo yhi +0 7.23 zlo zhi + +Masses + +1 63.546 + +Atoms # apip + +1 1 3.255649577011424 2.1469408310018205 1.596546647595962 0 0 0 +2 1 5.312133977687514 0.2962629940541289 1.7986410677440656 0 0 0 +3 1 0.3570136530341179 1.9589665444185802 1.8227120430766197 0 0 0 +4 1 1.538770434276094 1.8506888783106994 3.5984777679252336 0 0 0 +5 1 5.414379916412933 1.9802551521608864 3.5428423680157133 0 0 0 +6 1 3.3396207511420926 0.34696444514694835 3.3284295847601864 0 0 0 +7 1 0.04692381499727436 3.470558659189874 0.20838500420697273 0 0 0 +8 1 3.5507628116865004 3.419576015011443 0.09808429731968064 0 0 0 +9 1 3.4359438466091845 3.3442299605630015 3.344947182361245 0 0 0 +10 1 3.262172986855113 1.8898900738753799 5.6074716235080135 0 0 0 +11 1 5.616180533384058 0.24272458584617107 5.728614316596936 0 0 0 +12 1 0.3320737270957668 2.133631298552561 5.648234772896504 0 0 0 +13 1 7.193910458696732 0.040079315967661934 7.007063468494249 -1 0 -1 +14 1 1.9428459507398523 2.008894084694746 6.974381464595852 0 0 -1 +15 1 5.17195441765988 1.6398976096007498 7.144624559798802 0 0 -1 +16 1 3.828212487222493 0.27427274843853566 7.084083006467942 0 0 -1 +17 1 0.3576896118392189 3.5593061817506357 3.8539966829342287 0 0 0 +18 1 5.549388330643712 3.3771731288636446 5.733276811271104 0 0 0 +19 1 1.474782367736 3.311754538948766 5.203036111913638 0 0 0 +20 1 3.353885621487343 5.483140337766679 1.559656844576661 0 0 0 +21 1 1.4600851633288363 5.3693400677513985 0.16901869775192754 0 0 0 +22 1 1.865319826459661 3.680823307523189 1.909829542233995 0 0 0 +23 1 6.919428313555163 5.704165921616911 1.5626446154218376 -1 0 0 +24 1 5.286111954406888 3.9741177165543746 1.894962129368895 0 0 0 +25 1 5.661441532175263 5.770831269632481 0.2726487131030991 0 0 0 +26 1 5.749451385769738 5.694440631979816 3.315201684766776 0 0 0 +27 1 2.1656354707333425 5.630356615286487 3.525133119978771 0 0 0 +28 1 3.4802512558478638 5.136357035041954 5.613687950103865 0 0 0 +29 1 6.9476459434582605 5.669871702976 5.748711917622347 -1 0 0 +30 1 0.3145319513743893 6.992506749359428 3.748936483911442 0 -1 0 +31 1 2.0688280140984934 7.144932953378388 5.071647430554334 0 -1 0 + +Velocities + +1 0 0 0 +2 0 0 0 +3 0 0 0 +4 0 0 0 +5 0 0 0 +6 0 0 0 +7 0 0 0 +8 0 0 0 +9 0 0 0 +10 0 0 0 +11 0 0 0 +12 0 0 0 +13 0 0 0 +14 0 0 0 +15 0 0 0 +16 0 0 0 +17 0 0 0 +18 0 0 0 +19 0 0 0 +20 0 0 0 +21 0 0 0 +22 0 0 0 +23 0 0 0 +24 0 0 0 +25 0 0 0 +26 0 0 0 +27 0 0 0 +28 0 0 0 +29 0 0 0 +30 0 0 0 +31 0 0 0 diff --git a/examples/PACKAGES/apip/in.surface.balance b/examples/PACKAGES/apip/in.surface.balance new file mode 100644 index 0000000000..4f81f121d2 --- /dev/null +++ b/examples/PACKAGES/apip/in.surface.balance @@ -0,0 +1,75 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable csp_lattice string "fcc" +variable csp_cutoff equal 6.0 +# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1. +variable r_sw_lo equal 4.0 +variable r_sw_hi equal 12.0 +# Thresholds between which the switching parameter changes from 1 to 0 based on the csp. +variable lambda_input_thr_lo equal 7.5 +variable lambda_input_thr_hi equal 8.0 +# Number of averaged steps. +variable lambda_input_histlen equal 110 +variable lambda_histlen equal 110 +# Minimum required change of the switching parameter +variable min_delta_lambda equal 1/${lambda_histlen} +# number of atoms rescaled by the lambda_thermostat +variable N_rescaling equal 600 + + + +# basic stuff +units metal +dimension 3 +boundary p p s +atom_style apip # own atom style required for APIP +timestep 0.001 + +read_data data.surface.balance + +fix nve all nve +comm_style tiled + + +# Only the upper surface should be treated precisely. +# Thus, we create group, for whose atoms the csp is ignored, as the corresponding +# argument of fix lambda is used. +region bottom block INF INF INF INF INF 0 units box +group group_ignore_csp region bottom + + +# use adaptive-precision eam-ace potential with lambda_thermostat +pair_style hybrid/overlay eam/fs/apip pace/apip lambda/input/csp/apip ${csp_lattice} cutoff ${csp_cutoff} lambda/zone/apip ${r_sw_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +pair_coeff * * lambda/input/csp/apip +pair_coeff * * lambda/zone/apip +fix lambda all lambda/apip ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} group_ignore_lambda_input group_ignore_csp +fix lambda_thermostat all lambda_thermostat/apip N_rescaling ${N_rescaling} +fix weight_atom all atom_weight/apip 10 eam ace lambda/input lambda/zone all + +# store weight in variable +fix property_atom all property/atom d_usedweight +variable myweight atom f_weight_atom +#compute lambda all property/atom apip_lambda +#compute lambda_input all property/atom apip_lambda_input +#dump 1 all custom 10 dump/surface_ap_balance.dump.* id type x y z c_lambda c_lambda_input f_weight_atom proc d_usedweight + + +## apply load balancing +## no load-balancing +#fix balance all balance 10 0.9 report weight time 1.0 weight store usedweight +## load balancing with times per atom per processor +#fix balance all balance 10 0.9 rcb weight time 1.0 weight store usedweight +## load balancing with an approximated load per atom by fix apip_atom_weight +fix balance all balance 10 0.9 rcb weight var myweight weight store usedweight + +thermo_style custom step f_balance spcpu f_weight_atom[*] +thermo 10 +run 100 diff --git a/examples/PACKAGES/apip/in.vacancy.const.lambda b/examples/PACKAGES/apip/in.vacancy.const.lambda new file mode 100644 index 0000000000..ab15b68b23 --- /dev/null +++ b/examples/PACKAGES/apip/in.vacancy.const.lambda @@ -0,0 +1,54 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +# copper at room temperature with a vacancy +read_data data.vacancy + + +# set lambda +group vacancy id 145 147 148 149 150 994 997 995 1024 1026 1028 1922 +group transition id 77 79 81 84 88 151 152 153 154 155 158 1089 188 189 192 1033 1039 1964 1022 1021 999 998 996 948 950 952 992 993 139 1025 1027 1029 1034 1035 1038 1088 1920 1921 1923 1924 1925 1930 +group bulk subtract all vacancy transition +set group vacancy apip/lambda precise +set group transition apip/lambda 0.5 +set group bulk apip/lambda fast + + +fix nve all nve + + +# Use adaptive-precision eam-ace potential with constant lambda. +# Calculate atomic weight that could be used for load balancing. +pair_style hybrid/overlay eam/fs/apip pace/apip +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +fix weight_atom all atom_weight/apip 50 eam ace 0.5 0 all + + +# get statistics about lambda +compute lambda all property/atom apip_lambda +compute lambda_input all property/atom apip_lambda_input +variable flag_simple atom c_lambda==1 +variable flag_switch atom c_lambda<1&&c_lambda>0 +variable flag_complex atom c_lambda==0 +compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex + + +thermo_style custom step etotal c_lambda_types[*] +thermo 1 + +run 100 + +# dump atoms +#write_dump all custom dump.vacancy.* id type x y z fx fy fz c_lambda c_lambda_input f_weight_atom diff --git a/examples/PACKAGES/apip/in.vacancy.dynamic.lambda b/examples/PACKAGES/apip/in.vacancy.dynamic.lambda new file mode 100644 index 0000000000..6872fc41c4 --- /dev/null +++ b/examples/PACKAGES/apip/in.vacancy.dynamic.lambda @@ -0,0 +1,101 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable csp_lattice string "fcc" +variable csp_cutoff equal 6.0 +# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1. +variable r_sw_lo equal 2.0 +variable r_sw_hi equal 3.0 +# Thresholds between which the switching parameter changes from 1 to 0 based on the csp. +variable lambda_input_thr_lo equal 2.5 +variable lambda_input_thr_hi equal 3.0 +# Number of averaged steps. +variable lambda_input_histlen equal 110 +variable lambda_histlen equal 110 +# Minimum required change of the switching parameter +variable min_delta_lambda equal 1/${lambda_histlen} +# number of atoms rescaled by the lambda_thermostat +variable N_rescaling equal 600 + + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +# copper at room temperature with a vacancy +read_data data.vacancy + +fix nve all nve + + +## Use adaptive-precision ace-ace potential without lambda_thermostat. +## Calculate atomic weight that could be used for load balancing. +#pair_style hybrid/overlay pace/fast/apip pace/precise/apip lambda/input/csp/apip ${csp_lattice} cutoff ${csp_cutoff} lambda/zone/apip ${r_sw_hi} +#pair_coeff * * pace/fast/apip ${ace_file1} Cu +#pair_coeff * * pace/precise/apip ${ace_file2} Cu +#pair_coeff * * lambda/input/csp/apip +#pair_coeff * * lambda/zone/apip +#fix lambda all lambda/apip ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} +#fix weight_atom all atom_weight/apip 100 ace ace lambda/input lambda/zone all + + +# Use adaptive-precision eam-ace potential without lambda_thermostat. +# Calculate atomic weight that could be used for load balancing. +pair_style hybrid/overlay eam/fs/apip pace/apip lambda/input/csp/apip ${csp_lattice} cutoff ${csp_cutoff} lambda/zone/apip ${r_sw_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +pair_coeff * * lambda/input/csp/apip +pair_coeff * * lambda/zone/apip +fix lambda all lambda/apip ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} +fix weight_atom all atom_weight/apip 100 eam ace lambda/input lambda/zone all + + +## One can comment out fix lambda_thermostat to see the energy change caused by the neglection of the +## gradient of the switching function. This neglection can be compensated by the local thermostat and the +## energy can be conserved within numerical precision. +fix lambda_thermostat all lambda_thermostat/apip N_rescaling ${N_rescaling} store_atomic_forces 100 + + +# get statistics about lambda +compute lambda all property/atom apip_lambda +compute lambda_input all property/atom apip_lambda_input +variable flag_simple atom c_lambda==1 +variable flag_switch atom c_lambda<1&&c_lambda>0 +variable flag_complex atom c_lambda==0 +compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex + + +thermo_style custom step etotal c_lambda_types[*] +thermo 1 + +run 100 + +# dump atoms +#write_dump all custom dump/vacancy.dump.* id type x y z fx fy fz c_lambda c_lambda_input f_weight_atom f_lambda_thermostat[*] + + + +## A smooth restart of the simulation is possible as the history of lambda and lambda_input is stored. + +#write_restart vacancy_ap.restart +#clear +#read_restart vacancy_ap.restart +#pair_style hybrid/overlay eam/fs/apip pace/apip lambda/input/csp/apip fcc cutoff 6.0 lambda/zone/apip 12.0 +#pair_coeff * * eam/fs/apip "Cu_300K_Immel_2023.eam.fs" Cu +#pair_coeff * * pace/apip "../../../potentials/Cu-PBE-core-rep.ace" Cu +#pair_coeff * * lambda/input/csp/apip +#pair_coeff * * lambda/zone/apip +#fix lambda all lambda/apip 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda $(1/110) +#fix lambda_thermostat all lambda_thermostat/apip N_rescaling ${N_rescaling} store_atomic_forces 100 +#fix nve all nve +#thermo_style custom step etotal +#thermo 1 +#run 10 +#shell rm vacancy_ap.restart diff --git a/examples/PACKAGES/apip/in.validate b/examples/PACKAGES/apip/in.validate new file mode 100644 index 0000000000..1626c83bbb --- /dev/null +++ b/examples/PACKAGES/apip/in.validate @@ -0,0 +1,51 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file string "Cu-1.yace" + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +## copper with a vacancy +#lattice fcc 3.615 +#region box block 0 2 0 2 0 2 units lattice +#create_box 1 box +#create_atoms 1 box +#mass 1 63.546 +#displace_atoms all random 0.1 0.1 0.1 42 units lattice +#delete_atoms random count 1 yes all NULL 42 +#write_data data.validate +read_data data.validate + + +fix 1 all nve +thermo_style custom step pe fnorm fmax + + +# use ACE potential +pair_style pace +pair_coeff * * ${ace_file} Cu +run 0 + +# use adaptive-precision EAM-ACE potential with constant lambda +pair_style hybrid/overlay eam/fs/apip pace/apip +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file} Cu + +# use ACE of adaptive-precision potential +set group all apip/lambda precise +run 0 + +# use EAM of adaptive-precision potential +set group all apip/lambda fast +run 0 + +# Use EAM potential +pair_style eam/fs +pair_coeff * * ${eamfs_file} Cu +run 0 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 new file mode 100644 index 0000000000..fa22724055 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.135 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 297.9 | 306.9 | 315.9 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1.0139303 0 0 0 0 0 + 10 2.6176099 0.23789922 3.4933844e-05 0.0018769787 2.0912678e-05 3.414976e-05 + 20 2.1242027 0.2259695 4.2800036e-05 0.0022124427 2.4613899e-05 4.0819606e-05 + 30 2.1197082 0.22281117 4.3885117e-05 0.0022416604 2.4808124e-05 4.081464e-05 + 40 2.1149313 0.2245266 4.3328755e-05 0.0022134411 2.4645468e-05 4.0892224e-05 + 50 2.1066618 0.22308398 4.3884622e-05 0.0022085846 2.464161e-05 4.0909229e-05 + 60 2.1000306 0.22186291 4.4839801e-05 0.0022299631 2.4816945e-05 4.1173119e-05 + 70 2.1062658 0.22406791 4.3740709e-05 0.0022049729 2.4693417e-05 4.0963037e-05 + 80 2.1072933 0.22241288 4.4160464e-05 0.0022245226 2.4854938e-05 4.2491144e-05 + 90 2.0981181 0.22412189 4.3990788e-05 0.0022086162 2.4710948e-05 4.09478e-05 + 100 2.1033304 0.2237968 4.3982714e-05 0.0022112815 2.4658851e-05 4.1060551e-05 +Loop time of 444.499 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.019 ns/day, 1234.721 hours/ns, 0.225 timesteps/s, 9.044 katom-step/s +99.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 67.764 | 146.15 | 378.03 |1107.5 | 32.88 +Neigh | 55.764 | 59.579 | 62.94 | 43.1 | 13.40 +Comm | 0.6589 | 153.57 | 302.72 |1199.1 | 34.55 +Output | 0.0032423 | 6.1068 | 24.01 | 418.3 | 1.37 +Modify | 8.0892 | 16.162 | 38.588 | 322.6 | 3.64 +Other | | 62.93 | | | 14.16 + +Nlocal: 10050 ave 10180 max 10000 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 27854.5 ave 30385 max 25525 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 9.76687e+06 max 9.29466e+06 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:07:25 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 new file mode 100644 index 0000000000..bf2b4e5b58 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.161 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1 0 0 0 0 0 + 10 1.0018226 0.21929744 4.2082278e-05 0.0022147425 2.472285e-05 4.0694771e-05 + 20 1.002451 0.38193369 4.9389333e-05 0.0023722824 2.4776133e-05 2.168819e-05 + 30 1.0004234 0.39492198 4.8977088e-05 0.002249832 2.4610967e-05 2.1465621e-05 + 40 1.0012276 0.39068387 4.9886201e-05 0.0022529811 2.4663509e-05 2.1540032e-05 + 50 1.0013752 0.39170654 5.0527084e-05 0.002253323 2.4721079e-05 2.153442e-05 + 60 1.0007053 0.3758265 5.0935226e-05 0.0022581901 2.4772692e-05 2.1596641e-05 + 70 1.0003982 0.38524379 5.1685387e-05 0.002263544 2.495032e-05 2.1714264e-05 + 80 1.0022848 0.38409158 5.1897166e-05 0.0022557711 2.4755235e-05 2.1595246e-05 + 90 1.0012911 0.38122934 5.2440631e-05 0.0022574019 2.4795351e-05 2.1615786e-05 + 100 1.0005279 0.37983246 5.2871808e-05 0.0022583136 2.484618e-05 2.1569403e-05 +Loop time of 279.389 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.031 ns/day, 776.081 hours/ns, 0.358 timesteps/s, 14.389 katom-step/s +98.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 148.19 | 155.34 | 175.77 | 94.7 | 55.60 +Neigh | 87.542 | 87.924 | 88.444 | 3.6 | 31.47 +Comm | 4.9019 | 18.932 | 33.429 | 322.2 | 6.78 +Output | 0.01326 | 0.04615 | 0.075485 | 10.3 | 0.02 +Modify | 9.5358 | 10.391 | 12.424 | 36.6 | 3.72 +Other | | 6.756 | | | 2.42 + +Nlocal: 10050 ave 10283 max 9838 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 52763 ave 52975 max 52530 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 9.71459e+06 max 9.29015e+06 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:04:48 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 new file mode 100644 index 0000000000..783842e633 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.134 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1 0 0 0 0 0 + 10 1.000245 0.23168829 2.8965377e-05 0.0016346261 1.8194173e-05 2.8621987e-05 + 20 1.0001156 0.23012235 4.2703387e-05 0.0022174634 2.4522315e-05 4.0198928e-05 + 30 1.0003479 0.24170843 4.2900821e-05 0.0022358654 2.4496934e-05 4.0262644e-05 + 40 1.0000952 0.34743014 4.4687983e-05 0.0022336389 2.4626704e-05 2.8362965e-05 + 50 1.000399 0.23273413 4.4278568e-05 0.0022319529 2.4645291e-05 4.0394287e-05 + 60 1.000137 0.23531789 4.5212176e-05 0.0022671271 2.4758267e-05 4.0607561e-05 + 70 1.0001901 0.34359487 4.5647742e-05 0.0022386998 2.473236e-05 2.8357019e-05 + 80 1.0003173 0.23324348 4.5372627e-05 0.0022272881 2.4704053e-05 4.0760615e-05 + 90 1.0009828 0.2360927 4.5867574e-05 0.0022616272 2.4715122e-05 4.0548519e-05 + 100 1.0005337 0.34332801 4.6171376e-05 0.0022394199 2.4724815e-05 2.8552653e-05 +Loop time of 385.695 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.022 ns/day, 1071.376 hours/ns, 0.259 timesteps/s, 10.423 katom-step/s +98.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 80.949 | 145.84 | 287.45 | 683.6 | 37.81 +Neigh | 21.125 | 61.121 | 98.27 | 452.7 | 15.85 +Comm | 23.839 | 129.54 | 261.28 | 833.4 | 33.59 +Output | 0.10319 | 2.5231 | 8.6153 | 222.9 | 0.65 +Modify | 5.3228 | 13.101 | 29.2 | 267.2 | 3.40 +Other | | 33.57 | | | 8.70 + +Nlocal: 10050 ave 16825 max 3772 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 27618.8 ave 41748 max 12149 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 1.58445e+07 max 3.337e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:06:27 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 new file mode 100644 index 0000000000..aa2a5ba630 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 @@ -0,0 +1,182 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.009 seconds +12 atoms in group vacancy +42 atoms in group transition +1993 atoms in group bulk +Setting atom values ... + 12 settings made for apip/lambda +Setting atom values ... + 42 settings made for apip/lambda +Setting atom values ... + 1993 settings made for apip/lambda +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: const 0.5 + lambda: const 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.4 + ghost atom cutoff = 9.4 + binsize = 4.7, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual + attributes: full, newton on, cut 9.4 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes + Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] + 0 -7408.6798 1993 42 12 + 1 -7408.6798 1993 42 12 + 2 -7408.6798 1993 42 12 + 3 -7408.6798 1993 42 12 + 4 -7408.6798 1993 42 12 + 5 -7408.6798 1993 42 12 + 6 -7408.6799 1993 42 12 + 7 -7408.6799 1993 42 12 + 8 -7408.6799 1993 42 12 + 9 -7408.6799 1993 42 12 + 10 -7408.6799 1993 42 12 + 11 -7408.68 1993 42 12 + 12 -7408.68 1993 42 12 + 13 -7408.68 1993 42 12 + 14 -7408.68 1993 42 12 + 15 -7408.68 1993 42 12 + 16 -7408.68 1993 42 12 + 17 -7408.6801 1993 42 12 + 18 -7408.6801 1993 42 12 + 19 -7408.6801 1993 42 12 + 20 -7408.6801 1993 42 12 + 21 -7408.6801 1993 42 12 + 22 -7408.6801 1993 42 12 + 23 -7408.6801 1993 42 12 + 24 -7408.6801 1993 42 12 + 25 -7408.6801 1993 42 12 + 26 -7408.6801 1993 42 12 + 27 -7408.6801 1993 42 12 + 28 -7408.6801 1993 42 12 + 29 -7408.6801 1993 42 12 + 30 -7408.6801 1993 42 12 + 31 -7408.6801 1993 42 12 + 32 -7408.68 1993 42 12 + 33 -7408.68 1993 42 12 + 34 -7408.68 1993 42 12 + 35 -7408.68 1993 42 12 + 36 -7408.68 1993 42 12 + 37 -7408.68 1993 42 12 + 38 -7408.68 1993 42 12 + 39 -7408.68 1993 42 12 + 40 -7408.6801 1993 42 12 + 41 -7408.6801 1993 42 12 + 42 -7408.6801 1993 42 12 + 43 -7408.6801 1993 42 12 + 44 -7408.6801 1993 42 12 + 45 -7408.6801 1993 42 12 + 46 -7408.6801 1993 42 12 + 47 -7408.6801 1993 42 12 + 48 -7408.6801 1993 42 12 + 49 -7408.6802 1993 42 12 + 50 -7408.6802 1993 42 12 + 51 -7408.6802 1993 42 12 + 52 -7408.6802 1993 42 12 + 53 -7408.6802 1993 42 12 + 54 -7408.6802 1993 42 12 + 55 -7408.6802 1993 42 12 + 56 -7408.6802 1993 42 12 + 57 -7408.6802 1993 42 12 + 58 -7408.6802 1993 42 12 + 59 -7408.6801 1993 42 12 + 60 -7408.6801 1993 42 12 + 61 -7408.6801 1993 42 12 + 62 -7408.6801 1993 42 12 + 63 -7408.6801 1993 42 12 + 64 -7408.68 1993 42 12 + 65 -7408.68 1993 42 12 + 66 -7408.68 1993 42 12 + 67 -7408.68 1993 42 12 + 68 -7408.68 1993 42 12 + 69 -7408.6799 1993 42 12 + 70 -7408.6799 1993 42 12 + 71 -7408.6799 1993 42 12 + 72 -7408.6799 1993 42 12 + 73 -7408.6799 1993 42 12 + 74 -7408.6799 1993 42 12 + 75 -7408.6798 1993 42 12 + 76 -7408.6798 1993 42 12 + 77 -7408.6798 1993 42 12 + 78 -7408.6798 1993 42 12 + 79 -7408.6798 1993 42 12 + 80 -7408.6798 1993 42 12 + 81 -7408.6799 1993 42 12 + 82 -7408.6799 1993 42 12 + 83 -7408.6799 1993 42 12 + 84 -7408.6799 1993 42 12 + 85 -7408.6799 1993 42 12 + 86 -7408.6799 1993 42 12 + 87 -7408.6799 1993 42 12 + 88 -7408.68 1993 42 12 + 89 -7408.68 1993 42 12 + 90 -7408.68 1993 42 12 + 91 -7408.68 1993 42 12 + 92 -7408.68 1993 42 12 + 93 -7408.68 1993 42 12 + 94 -7408.68 1993 42 12 + 95 -7408.68 1993 42 12 + 96 -7408.68 1993 42 12 + 97 -7408.6801 1993 42 12 + 98 -7408.6801 1993 42 12 + 99 -7408.6801 1993 42 12 + 100 -7408.6801 1993 42 12 +Loop time of 1.65093 on 1 procs for 100 steps with 2047 atoms + +Performance: 5.233 ns/day, 4.586 hours/ns, 60.572 timesteps/s, 123.991 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 98.56 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.77 +Output | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.47 +Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08 +Other | | 0.001839 | | | 0.11 + +Nlocal: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7790 ave 7790 max 7790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 648022 ave 648022 max 648022 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 648022 +Ave neighs/atom = 316.57157 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 new file mode 100644 index 0000000000..0dbba0ad64 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.009 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used. (../fix_lambda_apip.cpp:248) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.4 + ghost atom cutoff = 9.4 + binsize = 4.7, bins = 7 7 7 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual, trim from (3) + attributes: full, newton on, cut 7.50679 + pair build: trim + stencil: none + bin: none + (2) pair pace/apip, perpetual + attributes: full, newton on, cut 9.4 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 49.37 | 49.37 | 49.37 Mbytes + Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] + 0 -7408.7649 1993 42 12 + 1 -7408.7649 1993 42 12 + 2 -7408.7649 1993 42 12 + 3 -7408.765 1993 42 12 + 4 -7408.7657 1993 42 12 + 5 -7408.7785 1993 42 12 + 6 -7408.7769 1993 42 12 + 7 -7408.778 1993 42 12 + 8 -7408.7862 1993 42 12 + 9 -7408.79 1993 42 12 + 10 -7408.7912 1993 42 12 + 11 -7408.8005 1993 42 12 + 12 -7408.8012 1993 42 12 + 13 -7408.8016 1993 42 12 + 14 -7408.8123 1993 42 12 + 15 -7408.8154 1993 42 12 + 16 -7408.8144 1993 42 12 + 17 -7408.8271 1993 42 12 + 18 -7408.8277 1993 42 12 + 19 -7408.8289 1993 42 12 + 20 -7408.8352 1993 42 12 + 21 -7408.8376 1993 42 12 + 22 -7408.841 1993 42 12 + 23 -7408.8507 1993 42 12 + 24 -7408.8496 1993 42 12 + 25 -7408.8544 1993 42 12 + 26 -7408.8645 1993 42 12 + 27 -7408.8665 1993 42 12 + 28 -7408.8713 1993 42 12 + 29 -7408.8763 1993 42 12 + 30 -7408.8812 1993 42 12 + 31 -7408.8842 1993 42 12 + 32 -7408.8905 1993 42 12 + 33 -7408.8947 1993 42 12 + 34 -7408.9048 1993 42 12 + 35 -7408.9099 1993 42 12 + 36 -7408.9101 1993 42 12 + 37 -7408.9159 1993 42 12 + 38 -7408.9256 1993 42 12 + 39 -7408.9241 1993 42 12 + 40 -7408.9342 1993 42 12 + 41 -7408.9423 1993 42 12 + 42 -7408.9402 1993 42 12 + 43 -7408.9452 1993 42 12 + 44 -7408.9548 1993 42 12 + 45 -7408.9543 1993 42 12 + 46 -7408.9607 1993 42 12 + 47 -7408.9699 1993 42 12 + 48 -7408.9751 1993 42 12 + 49 -7408.978 1993 42 12 + 50 -7408.9797 1993 42 12 + 51 -7408.9851 1993 42 12 + 52 -7408.9937 1993 42 12 + 53 -7408.9977 1993 42 12 + 54 -7408.9961 1993 42 12 + 55 -7409.0011 1993 42 12 + 56 -7409.0098 1993 42 12 + 57 -7409.0132 1993 42 12 + 58 -7409.0173 1993 42 12 + 59 -7409.0174 1993 42 12 + 60 -7409.0204 1993 42 12 + 61 -7409.0259 1993 42 12 + 62 -7409.0324 1993 42 12 + 63 -7409.0365 1993 42 12 + 64 -7409.0407 1993 42 12 + 65 -7409.0407 1993 42 12 + 66 -7409.0428 1993 42 12 + 67 -7409.0437 1993 42 12 + 68 -7409.0437 1993 42 12 + 69 -7409.0502 1993 42 12 + 70 -7409.0558 1993 42 12 + 71 -7409.0572 1993 42 12 + 72 -7409.0624 1993 42 12 + 73 -7409.0686 1993 42 12 + 74 -7409.0721 1993 42 12 + 75 -7409.075 1993 42 12 + 76 -7409.0751 1993 42 12 + 77 -7409.0728 1993 42 12 + 78 -7409.0732 1993 42 12 + 79 -7409.0764 1993 42 12 + 80 -7409.077 1993 42 12 + 81 -7409.0879 1993 42 12 + 82 -7409.0898 1993 42 12 + 83 -7409.0922 1993 42 12 + 84 -7409.0916 1993 42 12 + 85 -7409.0928 1993 42 12 + 86 -7409.0944 1993 42 12 + 87 -7409.1058 1993 42 12 + 88 -7409.1084 1993 42 12 + 89 -7409.1103 1993 42 12 + 90 -7409.1121 1993 42 12 + 91 -7409.1145 1993 42 12 + 92 -7409.1133 1993 42 12 + 93 -7409.1166 1993 42 12 + 94 -7409.12 1993 42 12 + 95 -7409.119 1993 42 12 + 96 -7409.1208 1993 42 12 + 97 -7409.1217 1993 42 12 + 98 -7409.1229 1993 42 12 + 99 -7409.1235 1993 42 12 + 100 -7409.1206 1993 42 12 +Loop time of 2.01276 on 1 procs for 100 steps with 2047 atoms + +Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s, 101.701 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.985 | 1.985 | 1.985 | 0.0 | 98.62 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 0.61 +Output | 0.0080612 | 0.0080612 | 0.0080612 | 0.0 | 0.40 +Modify | 0.0053111 | 0.0053111 | 0.0053111 | 0.0 | 0.26 +Other | | 0.002 | | | 0.10 + +Nlocal: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7790 ave 7790 max 7790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 291196 ave 291196 max 291196 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 291196 +Ave neighs/atom = 142.25501 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 new file mode 100644 index 0000000000..f174f4c20b --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 @@ -0,0 +1,197 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.009 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.4 + ghost atom cutoff = 9.4 + binsize = 4.7, bins = 7 7 7 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual, trim from (3) + attributes: full, newton on, cut 7.50679 + pair build: trim + stencil: none + bin: none + (2) pair pace/apip, perpetual + attributes: full, newton on, cut 9.4 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 52.93 | 52.93 | 52.93 Mbytes + Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] + 0 -7408.7649 1993 42 12 + 1 -7408.7649 1993 42 12 + 2 -7408.7649 1993 42 12 + 3 -7408.765 1993 42 12 + 4 -7408.765 1993 42 12 + 5 -7408.765 1993 42 12 + 6 -7408.765 1993 42 12 + 7 -7408.765 1993 42 12 + 8 -7408.765 1993 42 12 + 9 -7408.765 1993 42 12 + 10 -7408.7651 1993 42 12 + 11 -7408.7651 1993 42 12 + 12 -7408.7651 1993 42 12 + 13 -7408.7651 1993 42 12 + 14 -7408.7651 1993 42 12 + 15 -7408.7651 1993 42 12 + 16 -7408.7652 1993 42 12 + 17 -7408.7652 1993 42 12 + 18 -7408.7652 1993 42 12 + 19 -7408.7652 1993 42 12 + 20 -7408.7652 1993 42 12 + 21 -7408.7652 1993 42 12 + 22 -7408.7652 1993 42 12 + 23 -7408.7652 1993 42 12 + 24 -7408.7652 1993 42 12 + 25 -7408.7652 1993 42 12 + 26 -7408.7652 1993 42 12 + 27 -7408.7652 1993 42 12 + 28 -7408.7652 1993 42 12 + 29 -7408.7652 1993 42 12 + 30 -7408.7652 1993 42 12 + 31 -7408.7652 1993 42 12 + 32 -7408.7652 1993 42 12 + 33 -7408.7652 1993 42 12 + 34 -7408.7652 1993 42 12 + 35 -7408.7652 1993 42 12 + 36 -7408.7652 1993 42 12 + 37 -7408.7652 1993 42 12 + 38 -7408.7652 1993 42 12 + 39 -7408.7652 1993 42 12 + 40 -7408.7652 1993 42 12 + 41 -7408.7652 1993 42 12 + 42 -7408.7652 1993 42 12 + 43 -7408.7652 1993 42 12 + 44 -7408.7652 1993 42 12 + 45 -7408.7652 1993 42 12 + 46 -7408.7652 1993 42 12 + 47 -7408.7653 1993 42 12 + 48 -7408.7653 1993 42 12 + 49 -7408.7653 1993 42 12 + 50 -7408.7653 1993 42 12 + 51 -7408.7653 1993 42 12 + 52 -7408.7653 1993 42 12 + 53 -7408.7653 1993 42 12 + 54 -7408.7653 1993 42 12 + 55 -7408.7653 1993 42 12 + 56 -7408.7653 1993 42 12 + 57 -7408.7653 1993 42 12 + 58 -7408.7653 1993 42 12 + 59 -7408.7653 1993 42 12 + 60 -7408.7652 1993 42 12 + 61 -7408.7652 1993 42 12 + 62 -7408.7652 1993 42 12 + 63 -7408.7652 1993 42 12 + 64 -7408.7652 1993 42 12 + 65 -7408.7651 1993 42 12 + 66 -7408.7651 1993 42 12 + 67 -7408.7651 1993 42 12 + 68 -7408.7651 1993 42 12 + 69 -7408.7651 1993 42 12 + 70 -7408.765 1993 42 12 + 71 -7408.765 1993 42 12 + 72 -7408.765 1993 42 12 + 73 -7408.765 1993 42 12 + 74 -7408.765 1993 42 12 + 75 -7408.765 1993 42 12 + 76 -7408.765 1993 42 12 + 77 -7408.765 1993 42 12 + 78 -7408.765 1993 42 12 + 79 -7408.765 1993 42 12 + 80 -7408.765 1993 42 12 + 81 -7408.765 1993 42 12 + 82 -7408.765 1993 42 12 + 83 -7408.765 1993 42 12 + 84 -7408.765 1993 42 12 + 85 -7408.765 1993 42 12 + 86 -7408.765 1993 42 12 + 87 -7408.765 1993 42 12 + 88 -7408.765 1993 42 12 + 89 -7408.7651 1993 42 12 + 90 -7408.7651 1993 42 12 + 91 -7408.7651 1993 42 12 + 92 -7408.7651 1993 42 12 + 93 -7408.7651 1993 42 12 + 94 -7408.7651 1993 42 12 + 95 -7408.7651 1993 42 12 + 96 -7408.7651 1993 42 12 + 97 -7408.7651 1993 42 12 + 98 -7408.7651 1993 42 12 + 99 -7408.7651 1993 42 12 + 100 -7408.7651 1993 42 12 +Loop time of 2.19492 on 1 procs for 100 steps with 2047 atoms + +Performance: 3.936 ns/day, 6.097 hours/ns, 45.560 timesteps/s, 93.261 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 94.23 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 0.55 +Output | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 0.39 +Modify | 0.10386 | 0.10386 | 0.10386 | 0.0 | 4.73 +Other | | 0.002096 | | | 0.10 + +Nlocal: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7790 ave 7790 max 7790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 291196 ave 291196 max 291196 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 291196 +Ave neighs/atom = 142.25501 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 b/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 new file mode 100644 index 0000000000..23532b0b3e --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 @@ -0,0 +1,201 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (7.23 7.23 7.23) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 31 atoms + reading velocities ... + 31 velocities + read_data CPU = 0.002 seconds +ACE version: 2023.11.25 +Recursive evaluator is used +Loading Cu-1.yace +Total number of basis functions + Cu: 15 (r=1) 9 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.9 + ghost atom cutoff = 5.9 + binsize = 2.95, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pace, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 4.908 | 4.908 | 4.908 Mbytes + Step PotEng Fnorm Fmax + 0 -98.699376 49.367618 19.563052 +Loop time of 6.74e-07 on 1 procs for 0 steps with 31 atoms + +148.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.74e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 616 ave 616 max 616 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2132 ave 2132 max 2132 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2132 +Ave neighs/atom = 68.774194 +Neighbor list builds = 0 +Dangerous builds = 0 +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading Cu-1.yace +Total number of basis functions + Cu: 15 (r=1) 9 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Setting atom values ... + 31 settings made for apip/lambda +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on, cut 7.50679 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes + Step PotEng Fnorm Fmax + 0 -98.699376 49.367618 19.563052 +Loop time of 5.62e-07 on 1 procs for 0 steps with 31 atoms + +177.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.62e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 957 ave 957 max 957 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4558 ave 4558 max 4558 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4558 +Ave neighs/atom = 147.03226 +Neighbor list builds = 0 +Dangerous builds = 0 +Setting atom values ... + 31 settings made for apip/lambda +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes + Step PotEng Fnorm Fmax + 0 -85.025323 53.839249 22.182149 +Loop time of 5.49e-07 on 1 procs for 0 steps with 31 atoms + +182.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.49e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 957 ave 957 max 957 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4558 ave 4558 max 4558 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4558 +Ave neighs/atom = 147.03226 +Neighbor list builds = 0 +Dangerous builds = 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/fs, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 Mbytes + Step PotEng Fnorm Fmax + 0 -85.025323 53.839249 22.182149 +Loop time of 4.77e-07 on 1 procs for 0 steps with 31 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.77e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 957 ave 957 max 957 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2279 ave 2279 max 2279 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2279 +Ave neighs/atom = 73.516129 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/neighbor-swap/MoCoNiVFeAlCr_2nn.meam b/examples/PACKAGES/neighbor-swap/MoCoNiVFeAlCr_2nn.meam deleted file mode 120000 index 160501aee4..0000000000 --- a/examples/PACKAGES/neighbor-swap/MoCoNiVFeAlCr_2nn.meam +++ /dev/null @@ -1 +0,0 @@ -../../../potentials/MoCoNiVFeAlCr_2nn.meam \ No newline at end of file diff --git a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center b/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center deleted file mode 100644 index 29993fab29..0000000000 --- a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center +++ /dev/null @@ -1,46 +0,0 @@ -# May 2025 -# Test script for MD-KMC accelerated diffusion testing in LAMMPS -# Created by Jacob Tavenner, Baylor University - -# Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic - -# Atom Definition -------------------------------- -lattice fcc 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -create_atoms 1 region whole - -replicate 6 16 6 - -region puck block INF INF 7 9 INF INF -set region puck type 2 - -# Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr - -# Settings --------------------------------------- -timestep 0.002 -thermo 100 - -# Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes - -run 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe - -# Execution -------------------------------------- - -velocity all create 2400 908124 loop geom -fix temp all npt temp 1000 1000 1000 aniso 0 0 1 -fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym - -run 1000 - -#write_data pulse_center.data diff --git a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge b/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge deleted file mode 100644 index 5bf51d2ed1..0000000000 --- a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge +++ /dev/null @@ -1,47 +0,0 @@ -# May 2025 -# Test script for MD-KMC accelerated diffusion testing in LAMMPS -# Created by Jacob Tavenner, Baylor University - -# Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic - - -# Atom Definition -------------------------------- -lattice fcc 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -create_atoms 1 region whole - -replicate 6 16 6 - -region puck block INF INF INF 2 INF INF -set region puck type 2 - -# Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr - -# Settings --------------------------------------- -timestep 0.002 -thermo 100 - -# Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes - -run 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe - -# Execution -------------------------------------- - -velocity all create 2400 908124 loop geom -fix temp all npt temp 1000 1000 1000 aniso 0 0 1 -fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym - -run 1000 - -#write_data pulse_end.data diff --git a/examples/PACKAGES/neighbor-swap/library_2nn.meam b/examples/PACKAGES/neighbor-swap/library_2nn.meam deleted file mode 120000 index 278b81be6a..0000000000 --- a/examples/PACKAGES/neighbor-swap/library_2nn.meam +++ /dev/null @@ -1 +0,0 @@ -../../../potentials/library_2nn.meam \ No newline at end of file diff --git a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_center.g++.1 b/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_center.g++.1 deleted file mode 100644 index 1f1bd00a71..0000000000 --- a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_center.g++.1 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-384-g88bc7dc720-modified) - using 1 OpenMP thread(s) per MPI task -# May 2025 -# Test script for MD-KMC accelerated diffusion testing in LAMMPS -# Created by Jacob Tavenner, Baylor University - -# Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic - -# Atom Definition -------------------------------- -lattice fcc 3.762 -Lattice spacing in x,y,z = 3.762 3.762 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -Created orthogonal box = (0 0 0) to (3.762 3.762 3.762) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region whole -Created 4 atoms - using lattice units in orthogonal box = (0 0 0) to (3.762 3.762 3.762) - create_atoms CPU = 0.000 seconds - -replicate 6 16 6 -Replication is creating a 6x16x6 = 576 times larger system... - orthogonal box = (0 0 0) to (22.572 60.192 22.572) - 1 by 1 by 1 MPI processor grid - 2304 atoms - replicate CPU = 0.000 seconds - -region puck block INF INF 7 9 INF INF -set region puck type 2 -Setting atom values ... - 360 settings made for type - -# Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr -Reading MEAM library file library_2nn.meam with DATE: 2024-08-08 -Reading MEAM potential file MoCoNiVFeAlCr_2nn.meam with DATE: 2024-08-08 - -# Settings --------------------------------------- -timestep 0.002 -thermo 100 - -# Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes - -run 0 -WARNING: No fixes with time integration, atoms won't move -For more information see https://docs.lammps.org/err0028 (src/verlet.cpp:60) -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 7 18 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -9674.3728 0 -9674.3728 -212400.94 -Loop time of 1.202e-06 on 1 procs for 0 steps with 2304 atoms - -0.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.202e-06 | | |100.00 - -Nlocal: 2304 ave 2304 max 2304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4735 ave 4735 max 4735 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 99072 ave 99072 max 99072 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 198144 ave 198144 max 198144 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 198144 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe - -# Execution -------------------------------------- - -velocity all create 2400 908124 -fix temp all npt temp 1000 1000 1000 aniso 0 0 1 -fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym - -run 1000 -Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes - Step Temp Press Pxx Pyy Pzz Lx Ly Lz Volume PotEng f_mc[1] f_mc[2] - 0 2400 -187517.52 -187403.07 -187750.14 -187399.35 22.572 60.192 22.572 30667.534 -9674.3728 0 0 - 100 1664.9956 14000 14280.682 15095.077 12624.241 21.635315 57.726568 21.64791 27036.778 -9592.8978 24 22 - 200 1560.0093 -5452.2434 -5749.5816 -2957.4228 -7649.7258 21.734212 58.085959 21.724853 27426.596 -9562.8822 48 45 - 300 1586.4553 2030.9253 2776.4677 775.50538 2540.803 21.678654 58.101753 21.654423 27275.215 -9571.1308 72 66 - 400 1603.6896 -223.16773 156.17673 -478.47929 -347.20061 21.701021 58.098904 21.657752 27306.213 -9576.4456 96 90 - 500 1618.236 -925.51874 -1640.9078 451.6228 -1587.2713 21.718334 58.042685 21.666081 27312.054 -9581.2045 120 110 - 600 1581.9995 290.10126 1359.1314 1407.5434 -1896.371 21.679813 58.086147 21.692118 27316.815 -9570.4803 144 132 - 700 1568.3261 1387.3472 938.81523 2159.3686 1063.8577 21.685928 58.075626 21.67273 27295.153 -9566.2914 168 155 - 800 1607.1531 46.792964 -453.90265 -1533.3908 2127.6723 21.685188 58.202356 21.628338 27297.753 -9577.7848 192 177 - 900 1573.4747 -84.225488 548.90935 -1356.7479 555.16208 21.69634 58.150052 21.651847 27316.908 -9567.7039 216 196 - 1000 1609.2136 1215.0833 764.08936 3301.0811 -419.92053 21.683731 58.000401 21.68726 27275.31 -9578.2843 240 219 -Loop time of 31.6263 on 1 procs for 1000 steps with 2304 atoms - -Performance: 5.464 ns/day, 4.393 hours/ns, 31.619 timesteps/s, 72.851 katom-step/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 28.487 | 28.487 | 28.487 | 0.0 | 90.07 -Neigh | 0.22789 | 0.22789 | 0.22789 | 0.0 | 0.72 -Comm | 0.010808 | 0.010808 | 0.010808 | 0.0 | 0.03 -Output | 0.00033526 | 0.00033526 | 0.00033526 | 0.0 | 0.00 -Modify | 2.8963 | 2.8963 | 2.8963 | 0.0 | 9.16 -Other | | 0.003905 | | | 0.01 - -Nlocal: 2304 ave 2304 max 2304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4750 ave 4750 max 4750 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 130023 ave 130023 max 130023 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 260046 ave 260046 max 260046 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 260046 -Ave neighs/atom = 112.86719 -Neighbor list builds = 65 -Dangerous builds = 0 - -#write_data pulse_center.data -Total wall time: 0:00:31 diff --git a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_center.g++.4 b/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_center.g++.4 deleted file mode 100644 index 54c372d0f7..0000000000 --- a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_center.g++.4 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-384-g88bc7dc720-modified) - using 1 OpenMP thread(s) per MPI task -# May 2025 -# Test script for MD-KMC accelerated diffusion testing in LAMMPS -# Created by Jacob Tavenner, Baylor University - -# Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic - -# Atom Definition -------------------------------- -lattice fcc 3.762 -Lattice spacing in x,y,z = 3.762 3.762 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -Created orthogonal box = (0 0 0) to (3.762 3.762 3.762) - 1 by 2 by 2 MPI processor grid -create_atoms 1 region whole -Created 4 atoms - using lattice units in orthogonal box = (0 0 0) to (3.762 3.762 3.762) - create_atoms CPU = 0.000 seconds - -replicate 6 16 6 -Replication is creating a 6x16x6 = 576 times larger system... - orthogonal box = (0 0 0) to (22.572 60.192 22.572) - 1 by 4 by 1 MPI processor grid - 2304 atoms - replicate CPU = 0.000 seconds - -region puck block INF INF 7 9 INF INF -set region puck type 2 -Setting atom values ... - 360 settings made for type - -# Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr -Reading MEAM library file library_2nn.meam with DATE: 2024-08-08 -Reading MEAM potential file MoCoNiVFeAlCr_2nn.meam with DATE: 2024-08-08 - -# Settings --------------------------------------- -timestep 0.002 -thermo 100 - -# Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes - -run 0 -WARNING: No fixes with time integration, atoms won't move -For more information see https://docs.lammps.org/err0028 (src/verlet.cpp:60) -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 7 18 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.636 | 9.636 | 9.636 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -9674.3728 0 -9674.3728 -212400.94 -Loop time of 1.422e-06 on 4 procs for 0 steps with 2304 atoms - -35.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.422e-06 | | |100.00 - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2131 ave 2131 max 2131 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 24768 ave 24768 max 24768 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 49536 ave 49536 max 49536 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 198144 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe - -# Execution -------------------------------------- - -velocity all create 2400 908124 -fix temp all npt temp 1000 1000 1000 aniso 0 0 1 -fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym - -run 1000 -Per MPI rank memory allocation (min/avg/max) = 9.636 | 9.636 | 9.636 Mbytes - Step Temp Press Pxx Pyy Pzz Lx Ly Lz Volume PotEng f_mc[1] f_mc[2] - 0 2400 -187517.52 -187403.09 -187750.05 -187399.42 22.572 60.192 22.572 30667.534 -9674.3728 0 0 - 100 1668.8754 13300.763 12419.304 15568.772 11914.212 21.636248 57.724775 21.647685 27036.823 -9594.7526 24 23 - 200 1584.9699 -5686.0414 -4741.8496 -5914.7681 -6401.5064 21.729384 58.060532 21.730736 27415.923 -9571.0639 48 46 - 300 1582.0473 2806.2983 3413.4122 2716.0124 2289.4702 21.6679 58.033587 21.694744 27280.402 -9570.5549 72 69 - 400 1582.5825 845.29268 -849.61221 2123.5339 1261.9563 21.676298 58.14253 21.656418 27293.905 -9570.7948 96 93 - 500 1591.7285 -501.17955 1151.9743 -1719.3712 -936.14174 21.696367 58.157211 21.648308 27315.839 -9573.5089 120 116 - 600 1610.708 -821.74669 -1002.4957 291.88502 -1754.6294 21.730338 58.008213 21.661226 27304.8 -9579.5573 144 138 - 700 1598.5176 -590.00633 -1844.42 408.97706 -334.57602 21.712908 57.96131 21.698129 27307.281 -9575.8973 168 162 - 800 1584.3478 330.16711 666.88818 74.698331 248.91482 21.650908 58.045055 21.719838 27295.933 -9571.9268 192 186 - 900 1557.9946 1471.1207 2124.6512 1526.9937 761.71731 21.645578 58.156083 21.681637 27293.323 -9564.4385 216 207 - 1000 1582.5312 379.57005 -602.96446 2696.737 -955.06238 21.655418 58.231248 21.649581 27300.598 -9571.9879 240 227 -Loop time of 9.1632 on 4 procs for 1000 steps with 2304 atoms - -Performance: 18.858 ns/day, 1.273 hours/ns, 109.132 timesteps/s, 251.440 katom-step/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.867 | 7.9923 | 8.1311 | 4.3 | 87.22 -Neigh | 0.054997 | 0.057518 | 0.060145 | 1.0 | 0.63 -Comm | 0.017529 | 0.14801 | 0.27408 | 29.5 | 1.62 -Output | 0.00015963 | 0.00017216 | 0.00020869 | 0.0 | 0.00 -Modify | 0.95227 | 0.96325 | 0.9917 | 1.7 | 10.51 -Other | | 0.001983 | | | 0.02 - -Nlocal: 576 ave 609 max 540 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 2161.5 ave 2173 max 2151 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 32450.2 ave 35422 max 29271 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 64900.5 ave 70800 max 58684 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 259602 -Ave neighs/atom = 112.67448 -Neighbor list builds = 62 -Dangerous builds = 0 - -#write_data pulse_center.data -Total wall time: 0:00:09 diff --git a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_edge.g++.1 b/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_edge.g++.1 deleted file mode 100644 index c7ee0d41b5..0000000000 --- a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_edge.g++.1 +++ /dev/null @@ -1,155 +0,0 @@ -LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-384-g88bc7dc720-modified) - using 1 OpenMP thread(s) per MPI task -# May 2025 -# Test script for MD-KMC accelerated diffusion testing in LAMMPS -# Created by Jacob Tavenner, Baylor University - -# Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic - - -# Atom Definition -------------------------------- -lattice fcc 3.762 -Lattice spacing in x,y,z = 3.762 3.762 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -Created orthogonal box = (0 0 0) to (3.762 3.762 3.762) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region whole -Created 4 atoms - using lattice units in orthogonal box = (0 0 0) to (3.762 3.762 3.762) - create_atoms CPU = 0.000 seconds - -replicate 6 16 6 -Replication is creating a 6x16x6 = 576 times larger system... - orthogonal box = (0 0 0) to (22.572 60.192 22.572) - 1 by 1 by 1 MPI processor grid - 2304 atoms - replicate CPU = 0.000 seconds - -region puck block INF INF INF 2 INF INF -set region puck type 2 -Setting atom values ... - 360 settings made for type - -# Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr -Reading MEAM library file library_2nn.meam with DATE: 2024-08-08 -Reading MEAM potential file MoCoNiVFeAlCr_2nn.meam with DATE: 2024-08-08 - -# Settings --------------------------------------- -timestep 0.002 -thermo 100 - -# Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes - -run 0 -WARNING: No fixes with time integration, atoms won't move -For more information see https://docs.lammps.org/err0028 (src/verlet.cpp:60) -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 7 18 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -9674.3728 0 -9674.3728 -212400.94 -Loop time of 1.232e-06 on 1 procs for 0 steps with 2304 atoms - -81.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.232e-06 | | |100.00 - -Nlocal: 2304 ave 2304 max 2304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4735 ave 4735 max 4735 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 99072 ave 99072 max 99072 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 198144 ave 198144 max 198144 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 198144 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe - -# Execution -------------------------------------- - -velocity all create 2400 908124 loop geom -fix temp all npt temp 1000 1000 1000 aniso 0 0 1 -fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym - -run 1000 -Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes - Step Temp Press Pxx Pyy Pzz Lx Ly Lz Volume PotEng f_mc[1] f_mc[2] - 0 2400 -187517.52 -187464.47 -188202.62 -186885.48 22.572 60.192 22.572 30667.534 -9674.3728 0 0 - 100 1665.6154 14281.316 14426.547 14555.867 13861.534 21.637238 57.719793 21.637281 27022.733 -9594.4303 24 24 - 200 1603.3309 -7325.7341 -8878.1524 -5333.0485 -7766.0015 21.710246 58.122827 21.725933 27415.106 -9577.4545 48 48 - 300 1603.2974 207.19165 1983.4565 -1841.9518 480.07024 21.678227 58.079126 21.674033 27288.745 -9577.6391 72 69 - 400 1600.1515 810.95054 1087.969 802.04946 542.83316 21.683731 58.045848 21.678505 27285.662 -9576.6508 96 92 - 500 1629.8313 -2808.1005 -3197.9357 310.89931 -5537.265 21.683924 58.090375 21.697076 27330.229 -9585.5435 120 113 - 600 1598.8232 -67.845623 -1573.0718 -1526.7607 2896.2957 21.70213 58.12191 21.653853 27313.504 -9576.4147 144 137 - 700 1607.2185 154.66718 -1777.2469 2566.4705 -325.22208 21.712408 57.971553 21.678708 27287.033 -9579.1772 168 158 - 800 1582.559 -891.23631 -632.46037 -636.88203 -1404.3665 21.671936 58.127004 21.678224 27308.594 -9571.6663 192 180 - 900 1586.7172 -617.17083 -2495.5378 -2302.8766 2946.9018 21.658489 58.181921 21.668968 27305.771 -9572.9641 216 204 - 1000 1607.563 -389.8113 810.4908 298.84287 -2278.7676 21.624573 58.076745 21.724272 27283.183 -9579.5034 240 227 -Loop time of 31.7733 on 1 procs for 1000 steps with 2304 atoms - -Performance: 5.439 ns/day, 4.413 hours/ns, 31.473 timesteps/s, 72.514 katom-step/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 28.604 | 28.604 | 28.604 | 0.0 | 90.02 -Neigh | 0.21293 | 0.21293 | 0.21293 | 0.0 | 0.67 -Comm | 0.010645 | 0.010645 | 0.010645 | 0.0 | 0.03 -Output | 0.00033194 | 0.00033194 | 0.00033194 | 0.0 | 0.00 -Modify | 2.9411 | 2.9411 | 2.9411 | 0.0 | 9.26 -Other | | 0.00448 | | | 0.01 - -Nlocal: 2304 ave 2304 max 2304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4748 ave 4748 max 4748 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 130301 ave 130301 max 130301 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 260602 ave 260602 max 260602 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 260602 -Ave neighs/atom = 113.10851 -Neighbor list builds = 62 -Dangerous builds = 0 - -#write_data pulse_end.data -Total wall time: 0:00:31 diff --git a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_edge.g++.4 b/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_edge.g++.4 deleted file mode 100644 index da7976d867..0000000000 --- a/examples/PACKAGES/neighbor-swap/log.22May22.KMC_pulse_edge.g++.4 +++ /dev/null @@ -1,155 +0,0 @@ -LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-384-g88bc7dc720-modified) - using 1 OpenMP thread(s) per MPI task -# May 2025 -# Test script for MD-KMC accelerated diffusion testing in LAMMPS -# Created by Jacob Tavenner, Baylor University - -# Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic - - -# Atom Definition -------------------------------- -lattice fcc 3.762 -Lattice spacing in x,y,z = 3.762 3.762 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -Created orthogonal box = (0 0 0) to (3.762 3.762 3.762) - 1 by 2 by 2 MPI processor grid -create_atoms 1 region whole -Created 4 atoms - using lattice units in orthogonal box = (0 0 0) to (3.762 3.762 3.762) - create_atoms CPU = 0.000 seconds - -replicate 6 16 6 -Replication is creating a 6x16x6 = 576 times larger system... - orthogonal box = (0 0 0) to (22.572 60.192 22.572) - 1 by 4 by 1 MPI processor grid - 2304 atoms - replicate CPU = 0.000 seconds - -region puck block INF INF INF 2 INF INF -set region puck type 2 -Setting atom values ... - 360 settings made for type - -# Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr -Reading MEAM library file library_2nn.meam with DATE: 2024-08-08 -Reading MEAM potential file MoCoNiVFeAlCr_2nn.meam with DATE: 2024-08-08 - -# Settings --------------------------------------- -timestep 0.002 -thermo 100 - -# Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes - -run 0 -WARNING: No fixes with time integration, atoms won't move -For more information see https://docs.lammps.org/err0028 (src/verlet.cpp:60) -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 7 18 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.636 | 9.636 | 9.636 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -9674.3728 0 -9674.3728 -212400.94 -Loop time of 1.53e-06 on 4 procs for 0 steps with 2304 atoms - -65.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.53e-06 | | |100.00 - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2131 ave 2131 max 2131 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 24768 ave 24768 max 24768 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 49536 ave 49536 max 49536 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 198144 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe - -# Execution -------------------------------------- - -velocity all create 2400 908124 loop geom -fix temp all npt temp 1000 1000 1000 aniso 0 0 1 -fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym - -run 1000 -Per MPI rank memory allocation (min/avg/max) = 9.636 | 9.636 | 9.636 Mbytes - Step Temp Press Pxx Pyy Pzz Lx Ly Lz Volume PotEng f_mc[1] f_mc[2] - 0 2400 -187517.52 -187464.47 -188202.62 -186885.48 22.572 60.192 22.572 30667.534 -9674.3728 0 0 - 100 1665.569 14271.813 14638.855 14316.569 13860.016 21.63675 57.721065 21.637799 27023.366 -9594.291 24 24 - 200 1598.6479 -6990.8349 -8574.1986 -5033.6147 -7364.6916 21.708963 58.123129 21.724821 27412.223 -9575.7322 48 47 - 300 1604.388 456.43285 1926.408 -1214.1721 657.0626 21.673369 58.090421 21.671716 27285.018 -9577.698 72 70 - 400 1601.1591 1303.6721 703.88473 1137.6607 2069.471 21.684004 58.049595 21.671161 27278.522 -9576.4811 96 94 - 500 1623.6044 -2243.2478 -2084.532 320.87709 -4966.0885 21.686171 58.097101 21.695911 27334.758 -9583.1878 120 118 - 600 1587.2041 421.60034 190.88741 -328.76599 1402.6796 21.712439 58.086039 21.655927 27312.229 -9572.559 144 141 - 700 1591.2923 32.327829 -2893.2353 1839.7574 1150.4614 21.719102 57.999862 21.666164 27292.974 -9573.9009 168 165 - 800 1580.8587 -105.51079 654.26389 -160.04168 -810.75457 21.670225 58.109245 21.684683 27306.229 -9570.6482 192 186 - 900 1570.7648 1290.088 1252.3689 255.62548 2362.2695 21.68101 58.100507 21.658755 27283.051 -9567.9864 216 209 - 1000 1598.1483 -125.35291 -3626.5479 3404.789 -154.29983 21.720146 57.952942 21.686111 27297.313 -9576.2975 240 231 -Loop time of 9.17241 on 4 procs for 1000 steps with 2304 atoms - -Performance: 18.839 ns/day, 1.274 hours/ns, 109.023 timesteps/s, 251.188 katom-step/s -98.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.7477 | 8.0143 | 8.1344 | 5.5 | 87.37 -Neigh | 0.050543 | 0.056882 | 0.05986 | 1.6 | 0.62 -Comm | 0.069784 | 0.16898 | 0.40996 | 34.2 | 1.84 -Output | 0.00015612 | 0.0001707 | 0.00021249 | 0.0 | 0.00 -Modify | 0.90628 | 0.93003 | 0.96157 | 2.2 | 10.14 -Other | | 0.002053 | | | 0.02 - -Nlocal: 576 ave 614 max 505 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 2165.75 ave 2204 max 2132 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 32430.8 ave 35552 max 26564 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -FullNghs: 64861.5 ave 71111 max 53164 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 259446 -Ave neighs/atom = 112.60677 -Neighbor list builds = 62 -Dangerous builds = 0 - -#write_data pulse_end.data -Total wall time: 0:00:09 diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_json/in.tiny_nylon.stabilized new file mode 100644 index 0000000000..a8a4492bfb --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/in.tiny_nylon.stabilized @@ -0,0 +1,61 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json +molecule mol2 rxn1_stp1_reacted.json +molecule mol3 rxn1_stp2_unreacted.json +molecule mol4 rxn1_stp2_reacted.json + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] + +# restart 100 restart1 restart2 + +run 10000 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.1 new file mode 100644 index 0000000000..eb8546b4be --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.1 @@ -0,0 +1,444 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-583-g5868aa095d-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json +Read molecule template mol1: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.json +Read molecule template mol2: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.json +Read molecule template mol3: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.json +Read molecule template mol4: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012, doi:10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 8000 3375 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 357.25588 0.0034851739 0 0 + 50 328.952 -39.291672 0.0034851739 1 0 + 100 311.59495 29.741131 0.0034851739 1 1 + 150 325.04965 -19.624049 0.0034851739 1 1 + 200 313.15254 15.730975 0.0034851739 1 1 + 250 307.88805 -22.944869 0.0034851739 1 1 + 300 287.9343 6.7916738 0.0034851739 1 1 + 350 314.40601 12.913246 0.0034851739 1 1 + 400 304.58587 6.9804459 0.0034851739 1 1 + 450 300.97668 14.68689 0.0034851739 1 1 + 500 345.19498 -29.961085 0.0034851739 1 1 + 550 229.37329 12.88087 0.0034851739 1 1 + 600 239.75504 -3.575567 0.0034851739 1 1 + 650 257.58951 -5.0844118 0.0034851739 1 1 + 700 249.84121 22.825491 0.0034851739 1 1 + 750 287.62022 28.059197 0.0034851739 1 1 + 800 352.31339 -50.233738 0.0034851739 1 1 + 850 316.12821 22.493396 0.0034851739 1 1 + 900 283.85252 26.129698 0.0034851739 1 1 + 950 290.30591 -25.743121 0.0034851739 1 1 + 1000 346.57856 -2.1188627 0.0034851739 1 1 + 1050 251.23391 20.636107 0.0034851739 1 1 + 1100 267.48303 -15.912571 0.0034851739 1 1 + 1150 282.66256 14.019753 0.0034851739 1 1 + 1200 227.56518 -27.076623 0.0034851739 1 1 + 1250 232.7204 -1.0387593 0.0034851739 1 1 + 1300 277.28783 32.449571 0.0034851739 1 1 + 1350 308.5732 -11.129035 0.0034851739 1 1 + 1400 264.96641 -20.93416 0.0034851739 1 1 + 1450 262.83931 30.82366 0.0034851739 1 1 + 1500 276.23182 -24.480049 0.0034851739 1 1 + 1550 319.00599 -9.8372065 0.0034851739 1 1 + 1600 316.48228 -15.940319 0.0034851739 1 1 + 1650 277.213 1.3856424 0.0034851739 1 1 + 1700 302.34736 -27.623644 0.0034851739 1 1 + 1750 312.06738 -52.786773 0.0034851739 1 1 + 1800 232.82457 -8.2208725 0.0034851739 1 1 + 1850 219.66312 0.0019676295 0.0034851739 1 1 + 1900 245.49515 -24.208901 0.0034851739 1 1 + 1950 262.40648 -1.8634047 0.0034851739 1 1 + 2000 307.5184 10.588572 0.0034851739 1 1 + 2050 316.54878 8.3925575 0.0034851739 1 1 + 2100 318.99324 29.042199 0.0034851739 1 1 + 2150 352.69886 18.443891 0.0034851739 1 1 + 2200 326.32556 -38.670826 0.0034851739 1 1 + 2250 333.73083 15.388091 0.0034851739 1 1 + 2300 258.51644 -42.524581 0.0034851739 1 1 + 2350 259.55019 -23.484535 0.0034851739 1 1 + 2400 289.75114 28.367986 0.0034851739 1 1 + 2450 312.34376 10.345659 0.0034851739 1 1 + 2500 298.65847 -14.077573 0.0034851739 1 1 + 2550 237.48617 -55.545493 0.0034851739 1 1 + 2600 266.79718 -17.165884 0.0034851739 1 1 + 2650 297.32794 -30.336059 0.0034851739 1 1 + 2700 258.77594 -1.3622741 0.0034851739 1 1 + 2750 240.05564 -0.4418629 0.0034851739 1 1 + 2800 189.88737 -13.20747 0.0034851739 1 1 + 2850 260.84014 -18.597276 0.0034851739 1 1 + 2900 299.99473 -7.3249394 0.0034851739 1 1 + 2950 377.90497 18.041664 0.0034851739 1 1 + 3000 263.92156 -54.260856 0.0034851739 1 1 + 3050 273.64003 26.973976 0.0034851739 1 1 + 3100 276.52232 -3.8583179 0.0034851739 1 1 + 3150 351.27802 84.899229 0.0034851739 1 1 + 3200 327.48822 -10.339189 0.0034851739 1 1 + 3250 356.11987 16.719201 0.0034851739 1 1 + 3300 263.01966 -18.033913 0.0034851739 1 1 + 3350 285.41196 -24.466282 0.0034851739 1 1 + 3400 233.65271 -39.293739 0.0034851739 1 1 + 3450 276.32895 44.300639 0.0034851739 1 1 + 3500 300.42687 28.489275 0.0034851739 1 1 + 3550 254.03142 -24.335427 0.0034851739 1 1 + 3600 304.6963 4.5827938 0.0034851739 1 1 + 3650 321.1785 -15.477109 0.0034851739 1 1 + 3700 256.00258 25.354176 0.0034851739 1 1 + 3750 356.60667 -5.4004451 0.0034851739 1 1 + 3800 361.31092 -1.481153 0.0034851739 1 1 + 3850 253.80196 -1.2120222 0.0034851739 1 1 + 3900 258.01895 19.280499 0.0034851739 1 1 + 3950 261.55352 -47.57161 0.0034851739 1 1 + 4000 254.54757 -8.6460339 0.0034851739 1 1 + 4050 301.56201 22.484551 0.0034851739 1 1 + 4100 304.73035 -31.321217 0.0034851739 1 1 + 4150 307.14343 0.5455717 0.0034851739 1 1 + 4200 291.05765 51.79974 0.0034851739 1 1 + 4250 333.73864 -24.668278 0.0034851739 1 1 + 4300 370.55562 -11.922425 0.0034851739 1 1 + 4350 408.03441 8.5963114 0.0034851739 1 1 + 4400 329.13138 -25.679871 0.0034851739 1 1 + 4450 366.98033 26.287047 0.0034851739 1 1 + 4500 311.80954 31.766893 0.0034851739 1 1 + 4550 292.28765 13.064974 0.0034851739 1 1 + 4600 320.72746 -49.078838 0.0034851739 1 1 + 4650 271.7173 -3.6846681 0.0034851739 1 1 + 4700 305.69502 37.947369 0.0034851739 1 1 + 4750 304.57521 52.411498 0.0034851739 1 1 + 4800 299.22173 12.555443 0.0034851739 1 1 + 4850 317.1756 -14.332118 0.0034851739 1 1 + 4900 330.62798 23.762097 0.0034851739 1 1 + 4950 342.34292 -21.428049 0.0034851739 1 1 + 5000 415.76656 10.136854 0.0034851739 1 1 + 5050 381.90086 18.17029 0.0034851739 1 1 + 5100 380.63709 28.042746 0.0034851739 1 1 + 5150 321.578 31.648896 0.0034851739 1 1 + 5200 301.22258 -29.246031 0.0034851739 1 1 + 5250 277.39891 -33.660526 0.0034851739 1 1 + 5300 259.34417 -47.78529 0.0034851739 1 1 + 5350 254.36079 10.616064 0.0034851739 1 1 + 5400 242.39213 29.468553 0.0034851739 1 1 + 5450 273.79403 -21.736668 0.0034851739 1 1 + 5500 367.30713 -6.0185517 0.0034851739 1 1 + 5550 309.52317 20.860119 0.0034851739 1 1 + 5600 316.82746 -10.339826 0.0034851739 1 1 + 5650 248.8707 33.659016 0.0034851739 1 1 + 5700 314.30152 19.05817 0.0034851739 1 1 + 5750 307.09966 14.458312 0.0034851739 1 1 + 5800 313.07936 15.825371 0.0034851739 1 1 + 5850 255.76382 23.890796 0.0034851739 1 1 + 5900 274.57947 -0.19520339 0.0034851739 1 1 + 5950 286.72486 -0.92397306 0.0034851739 1 1 + 6000 304.60873 -4.3983652 0.0034851739 1 1 + 6050 271.84784 -60.940602 0.0034851739 1 1 + 6100 283.48258 -8.2903551 0.0034851739 1 1 + 6150 336.07933 -8.2576526 0.0034851739 1 1 + 6200 363.09919 -17.309847 0.0034851739 1 1 + 6250 305.63822 14.475989 0.0034851739 1 1 + 6300 274.59195 49.13711 0.0034851739 1 1 + 6350 302.91015 -21.034604 0.0034851739 1 1 + 6400 293.87945 0.74647589 0.0034851739 1 1 + 6450 320.03843 47.624624 0.0034851739 1 1 + 6500 329.4551 -52.788127 0.0034851739 1 1 + 6550 320.74765 7.9598838 0.0034851739 1 1 + 6600 290.63144 -19.66089 0.0034851739 1 1 + 6650 266.9576 18.962642 0.0034851739 1 1 + 6700 274.61389 -9.823603 0.0034851739 1 1 + 6750 210.31417 -4.5767817 0.0034851739 1 1 + 6800 258.23732 44.233497 0.0034851739 1 1 + 6850 269.33119 -41.097429 0.0034851739 1 1 + 6900 318.88077 -21.601871 0.0034851739 1 1 + 6950 333.85796 26.067522 0.0034851739 1 1 + 7000 320.59631 -44.226656 0.0034851739 1 1 + 7050 348.15593 56.564077 0.0034851739 1 1 + 7100 291.30894 7.6597589 0.0034851739 1 1 + 7150 261.87574 -1.926724 0.0034851739 1 1 + 7200 318.17418 61.577301 0.0034851739 1 1 + 7250 269.73912 -41.921242 0.0034851739 1 1 + 7300 235.40776 -7.8606915 0.0034851739 1 1 + 7350 344.03017 73.910798 0.0034851739 1 1 + 7400 335.03212 13.288114 0.0034851739 1 1 + 7450 350.0822 -22.899498 0.0034851739 1 1 + 7500 360.69025 -78.556242 0.0034851739 1 1 + 7550 316.85895 -26.533434 0.0034851739 1 1 + 7600 271.65568 32.425371 0.0034851739 1 1 + 7650 264.7899 -40.230568 0.0034851739 1 1 + 7700 281.36612 8.9888402 0.0034851739 1 1 + 7750 276.96176 1.8256977 0.0034851739 1 1 + 7800 330.1516 -19.751957 0.0034851739 1 1 + 7850 325.80791 -12.52799 0.0034851739 1 1 + 7900 322.07086 35.21732 0.0034851739 1 1 + 7950 310.09493 -37.779071 0.0034851739 1 1 + 8000 309.87152 40.561377 0.0034851739 1 1 + 8050 252.91862 -27.545616 0.0034851739 1 1 + 8100 308.23471 -25.313089 0.0034851739 1 1 + 8150 278.69561 19.299388 0.0034851739 1 1 + 8200 270.81879 33.341696 0.0034851739 1 1 + 8250 312.58182 19.404863 0.0034851739 1 1 + 8300 302.20303 19.388391 0.0034851739 1 1 + 8350 299.55144 -12.952851 0.0034851739 1 1 + 8400 330.13129 -34.998178 0.0034851739 1 1 + 8450 281.66968 24.865214 0.0034851739 1 1 + 8500 262.4416 1.0196786 0.0034851739 1 1 + 8550 268.47784 44.761905 0.0034851739 1 1 + 8600 274.80898 8.6257741 0.0034851739 1 1 + 8650 264.82423 -3.9236534 0.0034851739 1 1 + 8700 268.88205 3.7102664 0.0034851739 1 1 + 8750 315.78315 -44.215318 0.0034851739 1 1 + 8800 280.19362 -4.2172962 0.0034851739 1 1 + 8850 331.88665 58.274571 0.0034851739 1 1 + 8900 314.70472 36.746006 0.0034851739 1 1 + 8950 395.82228 53.308443 0.0034851739 1 1 + 9000 351.95636 29.133084 0.0034851739 1 1 + 9050 369.74695 -37.487774 0.0034851739 1 1 + 9100 259.4453 -2.1826545 0.0034851739 1 1 + 9150 294.9952 -44.357151 0.0034851739 1 1 + 9200 273.94092 12.07438 0.0034851739 1 1 + 9250 257.18809 -29.792606 0.0034851739 1 1 + 9300 269.54343 -19.617554 0.0034851739 1 1 + 9350 301.09849 -26.979046 0.0034851739 1 1 + 9400 316.93675 -46.890327 0.0034851739 1 1 + 9450 304.52185 -8.8525101 0.0034851739 1 1 + 9500 371.73494 11.979311 0.0034851739 1 1 + 9550 291.23417 8.1900851 0.0034851739 1 1 + 9600 359.20912 38.693544 0.0034851739 1 1 + 9650 321.73443 33.448943 0.0034851739 1 1 + 9700 362.4237 36.54429 0.0034851739 1 1 + 9750 296.19875 -11.425255 0.0034851739 1 1 + 9800 329.9426 16.039783 0.0034851739 1 1 + 9850 296.79216 40.176303 0.0034851739 1 1 + 9900 345.63868 43.479483 0.0034851739 1 1 + 9950 282.27772 -49.08352 0.0034851739 1 1 + 10000 286.24393 -12.060687 0.0034851739 1 1 +Loop time of 1.29509 on 1 procs for 10000 steps with 44 atoms + +Performance: 667.133 ns/day, 0.036 hours/ns, 7721.451 timesteps/s, 339.744 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.065326 | 0.065326 | 0.065326 | 0.0 | 5.04 +Bond | 0.23111 | 0.23111 | 0.23111 | 0.0 | 17.84 +Kspace | 0.94073 | 0.94073 | 0.94073 | 0.0 | 72.64 +Neigh | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 0.25 +Comm | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.11 +Output | 0.00093869 | 0.00093869 | 0.00093869 | 0.0 | 0.07 +Modify | 0.049692 | 0.049692 | 0.049692 | 0.0 | 3.84 +Other | | 0.002667 | | | 0.21 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 869 ave 869 max 869 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 869 +Ave neighs/atom = 19.75 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 209 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.4 new file mode 100644 index 0000000000..158d027156 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.4 @@ -0,0 +1,444 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-583-g5868aa095d-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.006 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json +Read molecule template mol1: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.json +Read molecule template mol2: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.json +Read molecule template mol3: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.json +Read molecule template mol4: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012, doi:10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 3380 960 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 357.25588 0.0034851739 0 0 + 50 328.952 -39.291672 0.0034851739 1 0 + 100 311.59495 29.741131 0.0034851739 1 1 + 150 325.04965 -19.624049 0.0034851739 1 1 + 200 313.15254 15.730975 0.0034851739 1 1 + 250 307.88805 -22.944869 0.0034851739 1 1 + 300 287.9343 6.7916738 0.0034851739 1 1 + 350 314.40601 12.913246 0.0034851739 1 1 + 400 304.58587 6.9804459 0.0034851739 1 1 + 450 300.97668 14.68689 0.0034851739 1 1 + 500 345.19498 -29.961085 0.0034851739 1 1 + 550 229.37329 12.88087 0.0034851739 1 1 + 600 239.75504 -3.575567 0.0034851739 1 1 + 650 257.58951 -5.0844118 0.0034851739 1 1 + 700 249.84121 22.825491 0.0034851739 1 1 + 750 287.62022 28.059197 0.0034851739 1 1 + 800 352.31339 -50.233738 0.0034851739 1 1 + 850 316.12821 22.493396 0.0034851739 1 1 + 900 283.85252 26.129698 0.0034851739 1 1 + 950 290.30591 -25.743121 0.0034851739 1 1 + 1000 346.57856 -2.1188627 0.0034851739 1 1 + 1050 251.23391 20.636107 0.0034851739 1 1 + 1100 267.48303 -15.912571 0.0034851739 1 1 + 1150 282.66256 14.019753 0.0034851739 1 1 + 1200 227.56518 -27.076623 0.0034851739 1 1 + 1250 232.7204 -1.0387593 0.0034851739 1 1 + 1300 277.28783 32.449571 0.0034851739 1 1 + 1350 308.5732 -11.129035 0.0034851739 1 1 + 1400 264.96641 -20.93416 0.0034851739 1 1 + 1450 262.83931 30.82366 0.0034851739 1 1 + 1500 276.23182 -24.480049 0.0034851739 1 1 + 1550 319.00599 -9.8372065 0.0034851739 1 1 + 1600 316.48228 -15.940319 0.0034851739 1 1 + 1650 277.213 1.3856424 0.0034851739 1 1 + 1700 302.34736 -27.623644 0.0034851739 1 1 + 1750 312.06738 -52.786773 0.0034851739 1 1 + 1800 232.82457 -8.2208725 0.0034851739 1 1 + 1850 219.66312 0.0019675712 0.0034851739 1 1 + 1900 245.49515 -24.2089 0.0034851739 1 1 + 1950 262.40648 -1.8634053 0.0034851739 1 1 + 2000 307.5184 10.588572 0.0034851739 1 1 + 2050 316.54878 8.3925573 0.0034851739 1 1 + 2100 318.99324 29.042199 0.0034851739 1 1 + 2150 352.69886 18.443891 0.0034851739 1 1 + 2200 326.32556 -38.670827 0.0034851739 1 1 + 2250 333.73083 15.388091 0.0034851739 1 1 + 2300 258.51644 -42.524579 0.0034851739 1 1 + 2350 259.55019 -23.484534 0.0034851739 1 1 + 2400 289.75114 28.367991 0.0034851739 1 1 + 2450 312.34376 10.34566 0.0034851739 1 1 + 2500 298.65847 -14.077574 0.0034851739 1 1 + 2550 237.48617 -55.545492 0.0034851739 1 1 + 2600 266.79719 -17.165888 0.0034851739 1 1 + 2650 297.32793 -30.336065 0.0034851739 1 1 + 2700 258.77594 -1.3622773 0.0034851739 1 1 + 2750 240.05564 -0.44186476 0.0034851739 1 1 + 2800 189.88736 -13.20747 0.0034851739 1 1 + 2850 260.84014 -18.597268 0.0034851739 1 1 + 2900 299.99469 -7.3249657 0.0034851739 1 1 + 2950 377.90515 18.041562 0.0034851739 1 1 + 3000 263.92164 -54.260872 0.0034851739 1 1 + 3050 273.63965 26.974167 0.0034851739 1 1 + 3100 276.52188 -3.8587984 0.0034851739 1 1 + 3150 351.27821 84.898762 0.0034851739 1 1 + 3200 327.48898 -10.338223 0.0034851739 1 1 + 3250 356.1212 16.719521 0.0034851739 1 1 + 3300 263.02135 -18.034405 0.0034851739 1 1 + 3350 285.4132 -24.466598 0.0034851739 1 1 + 3400 233.65385 -39.293822 0.0034851739 1 1 + 3450 276.32817 44.300742 0.0034851739 1 1 + 3500 300.43096 28.490491 0.0034851739 1 1 + 3550 254.03694 -24.336803 0.0034851739 1 1 + 3600 304.68561 4.5774591 0.0034851739 1 1 + 3650 321.19694 -15.472971 0.0034851739 1 1 + 3700 256.01801 25.355422 0.0034851739 1 1 + 3750 356.6048 -5.4033701 0.0034851739 1 1 + 3800 361.31685 -1.4920086 0.0034851739 1 1 + 3850 253.81335 -1.20491 0.0034851739 1 1 + 3900 257.99176 19.272863 0.0034851739 1 1 + 3950 261.56599 -47.578625 0.0034851739 1 1 + 4000 254.55501 -8.6462427 0.0034851739 1 1 + 4050 301.57465 22.466646 0.0034851739 1 1 + 4100 304.71812 -31.337506 0.0034851739 1 1 + 4150 307.05688 0.54710967 0.0034851739 1 1 + 4200 291.11678 51.789059 0.0034851739 1 1 + 4250 333.71702 -24.64525 0.0034851739 1 1 + 4300 370.53725 -11.852814 0.0034851739 1 1 + 4350 407.98596 8.5128018 0.0034851739 1 1 + 4400 329.43106 -25.637208 0.0034851739 1 1 + 4450 366.91557 26.250029 0.0034851739 1 1 + 4500 311.63134 31.61568 0.0034851739 1 1 + 4550 292.18008 13.020734 0.0034851739 1 1 + 4600 320.76549 -49.324846 0.0034851739 1 1 + 4650 271.72115 -3.6666938 0.0034851739 1 1 + 4700 305.52974 38.114013 0.0034851739 1 1 + 4750 304.37057 52.050863 0.0034851739 1 1 + 4800 300.50548 13.158616 0.0034851739 1 1 + 4850 317.66606 -14.951608 0.0034851739 1 1 + 4900 331.39591 23.823575 0.0034851739 1 1 + 4950 340.899 -19.557136 0.0034851739 1 1 + 5000 414.45112 8.7124515 0.0034851739 1 1 + 5050 382.95479 18.555744 0.0034851739 1 1 + 5100 381.26344 22.674486 0.0034851739 1 1 + 5150 309.88477 36.184971 0.0034851739 1 1 + 5200 312.4976 -31.403643 0.0034851739 1 1 + 5250 285.1896 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+Other | | 0.004499 | | | 0.48 + +Nlocal: 11 ave 40 max 0 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 22 ave 40 max 4 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 216.5 ave 845 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 866 +Ave neighs/atom = 19.681818 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 212 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_map b/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_map new file mode 100644 index 0000000000..0de209fdfd --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_map @@ -0,0 +1,35 @@ +this is a nominal superimpose file + +2 edgeIDs +18 equivalences + +InitiatorIDs + +10 +1 + +EdgeIDs + +16 +8 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 diff --git 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units = real + +44 atoms +11 atom types +42 bonds +13 bond types +74 angles +26 angle types +100 dihedrals +33 dihedral types +16 impropers +5 improper types + +-25 25 xlo xhi +-25 25 ylo yhi +-25 25 zlo zhi + +Atom Type Labels + +1 c2 +2 c_1 +3 o +4 hc +5 ho +6 o_1 +7 na +8 hn +9 n +10 hw +11 o* + +Bond Type Labels + +1 c2-hc +2 c2-c2 +3 c_1-o +4 c2-c_1 +5 c_1-o_1 +6 o-ho +7 na-c2 +8 na-hn +9 n-c2 +10 n-hn +11 n-c_1 +12 c2-na +13 hw-o* + +Angle Type Labels + +1 hc-c2-hc +2 c2-c2-hc +3 c2-c2-c2 +4 c2-c_1-o_1 +5 o-c_1-o_1 +6 c2-c_1-o +7 c_1-o-ho +8 c2-c2-c_1 +9 c_1-c2-hc +10 c2-c2-na +11 na-c2-hc +12 c2-na-hn +13 hn-na-hn +14 c2-n-hn +15 c2-n-c_1 +16 hn-n-hn +17 hn-n-c_1 +18 n-c2-c2 +19 n-c2-hc +20 hc-c2-c_1 +21 n-c_1-c2 +22 o_1-c_1-o +23 n-c_1-o_1 +24 n-c_1-o +25 na-c2-c2 +26 hw-o*-hw + +Dihedral Type Labels + +1 c_1-c2-c2-hc +2 hc-c2-c2-hc +3 c2-c2-c2-c_1 +4 c2-c2-c2-hc +5 c2-c2-c2-c2 +6 c2-c_1-o-ho +7 o_1-c_1-o-ho +8 c2-c2-c_1-o +9 hc-c2-c_1-o +10 c2-c2-c_1-o_1 +11 hc-c2-c_1-o_1 +12 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o-ho 13 20 +20 c2-c2 21 22 +21 c2-hc 21 27 +22 c2-hc 21 28 +23 c2-c2 21 39 +24 na-c2 22 23 +25 c2-hc 22 29 +26 c2-hc 22 30 +27 na-hn 23 31 +28 na-hn 23 32 +29 na-hn 24 33 +30 na-hn 24 34 +31 na-c2 25 24 +32 c2-c2 25 26 +33 c2-hc 25 35 +34 c2-hc 25 36 +35 c2-hc 26 37 +36 c2-hc 26 38 +37 c2-c2 26 42 +38 c2-hc 39 40 +39 c2-hc 39 41 +40 c2-c2 39 42 +41 c2-hc 42 43 +42 c2-hc 42 44 + +Angles + +1 hc-c2-hc 5 1 4 +2 c2-c2-hc 7 1 5 +3 c2-c2-hc 8 1 5 +4 c2-c2-hc 7 1 4 +5 c2-c2-hc 8 1 4 +6 c2-c2-c2 7 1 8 +7 c2-c_1-o_1 7 2 3 +8 o-c_1-o_1 3 2 11 +9 c2-c_1-o 7 2 11 +10 c_1-o-ho 2 3 6 +11 c2-c2-c_1 1 7 2 +12 c2-c2-hc 1 7 14 +13 c2-c2-hc 1 7 15 +14 c_1-c2-hc 2 7 14 +15 c_1-c2-hc 2 7 15 +16 hc-c2-hc 14 7 15 +17 c2-c2-c2 1 8 9 +18 c2-c2-hc 1 8 16 +19 c2-c2-hc 1 8 17 +20 c2-c2-hc 9 8 16 +21 c2-c2-hc 9 8 17 +22 hc-c2-hc 16 8 17 +23 c2-c2-c_1 8 9 10 +24 c2-c2-hc 8 9 18 +25 c2-c2-hc 8 9 19 +26 c_1-c2-hc 10 9 18 +27 c_1-c2-hc 10 9 19 +28 hc-c2-hc 18 9 19 +29 c2-c_1-o 9 10 12 +30 c2-c_1-o_1 9 10 13 +31 o-c_1-o_1 13 10 12 +32 c_1-o-ho 10 13 20 +33 c2-c2-hc 22 21 27 +34 c2-c2-hc 22 21 28 +35 c2-c2-c2 22 21 39 +36 hc-c2-hc 27 21 28 +37 c2-c2-hc 39 21 27 +38 c2-c2-hc 39 21 28 +39 c2-c2-na 21 22 23 +40 c2-c2-hc 21 22 29 +41 c2-c2-hc 21 22 30 +42 na-c2-hc 23 22 29 +43 na-c2-hc 23 22 30 +44 hc-c2-hc 29 22 30 +45 c2-na-hn 22 23 31 +46 c2-na-hn 22 23 32 +47 hn-na-hn 31 23 32 +48 c2-na-hn 25 24 33 +49 c2-na-hn 25 24 34 +50 hn-na-hn 33 24 34 +51 c2-c2-na 26 25 24 +52 na-c2-hc 24 25 35 +53 na-c2-hc 24 25 36 +54 c2-c2-hc 26 25 35 +55 c2-c2-hc 26 25 36 +56 hc-c2-hc 35 25 36 +57 c2-c2-hc 25 26 37 +58 c2-c2-hc 25 26 38 +59 c2-c2-c2 25 26 42 +60 hc-c2-hc 37 26 38 +61 c2-c2-hc 42 26 37 +62 c2-c2-hc 42 26 38 +63 c2-c2-hc 21 39 40 +64 c2-c2-hc 21 39 41 +65 c2-c2-c2 21 39 42 +66 hc-c2-hc 40 39 41 +67 c2-c2-hc 42 39 40 +68 c2-c2-hc 42 39 41 +69 c2-c2-c2 26 42 39 +70 c2-c2-hc 26 42 43 +71 c2-c2-hc 26 42 44 +72 c2-c2-hc 39 42 43 +73 c2-c2-hc 39 42 44 +74 hc-c2-hc 43 42 44 + +Dihedrals + +1 hc-c2-c2-hc 5 1 7 14 +2 hc-c2-c2-hc 5 1 7 15 +3 hc-c2-c2-hc 4 1 7 14 +4 hc-c2-c2-hc 4 1 7 15 +5 c2-c2-c2-c_1 8 1 7 2 +6 c2-c2-c2-hc 8 1 7 14 +7 c2-c2-c2-hc 8 1 7 15 +8 hc-c2-c2-hc 5 1 8 16 +9 hc-c2-c2-hc 5 1 8 17 +10 hc-c2-c2-hc 4 1 8 16 +11 hc-c2-c2-hc 4 1 8 17 +12 c2-c2-c2-c2 7 1 8 9 +13 c2-c2-c2-hc 7 1 8 16 +14 c2-c2-c2-hc 7 1 8 17 +15 c2-c_1-o-ho 7 2 3 6 +16 o_1-c_1-o-ho 11 2 3 6 +17 c_1-c2-c2-hc 2 7 1 5 +18 c_1-c2-c2-hc 2 7 1 4 +19 c2-c2-c_1-o 1 7 2 3 +20 hc-c2-c_1-o 14 7 2 3 +21 hc-c2-c_1-o 15 7 2 3 +22 c2-c2-c_1-o_1 1 7 2 11 +23 hc-c2-c_1-o_1 14 7 2 11 +24 hc-c2-c_1-o_1 15 7 2 11 +25 c2-c2-c2-hc 9 8 1 5 +26 c2-c2-c2-hc 9 8 1 4 +27 c2-c2-c2-c_1 1 8 9 10 +28 c2-c2-c2-hc 1 8 9 18 +29 c2-c2-c2-hc 1 8 9 19 +30 hc-c2-c2-hc 16 8 9 18 +31 hc-c2-c2-hc 16 8 9 19 +32 hc-c2-c2-hc 17 8 9 18 +33 hc-c2-c2-hc 17 8 9 19 +34 c_1-c2-c2-hc 10 9 8 16 +35 c_1-c2-c2-hc 10 9 8 17 +36 c2-c2-c_1-o_1 8 9 10 12 +37 c2-c2-c_1-o 8 9 10 13 +38 hc-c2-c_1-o_1 18 9 10 12 +39 hc-c2-c_1-o 18 9 10 13 +40 hc-c2-c_1-o_1 19 9 10 12 +41 hc-c2-c_1-o 19 9 10 13 +42 c2-c_1-o-ho 9 10 13 20 +43 o_1-c_1-o-ho 12 10 13 20 +44 hc-c2-c2-hc 27 21 22 29 +45 hc-c2-c2-hc 27 21 22 30 +46 hc-c2-c2-hc 28 21 22 29 +47 hc-c2-c2-hc 28 21 22 30 +48 c2-c2-c2-na 39 21 22 23 +49 c2-c2-c2-hc 39 21 22 29 +50 c2-c2-c2-hc 39 21 22 30 +51 c2-c2-c2-hc 22 21 39 40 +52 c2-c2-c2-hc 22 21 39 41 +53 c2-c2-c2-c2 22 21 39 42 +54 hc-c2-c2-hc 27 21 39 40 +55 hc-c2-c2-hc 27 21 39 41 +56 hc-c2-c2-hc 28 21 39 40 +57 hc-c2-c2-hc 28 21 39 41 +58 na-c2-c2-hc 23 22 21 27 +59 na-c2-c2-hc 23 22 21 28 +60 c2-c2-na-hn 21 22 23 31 +61 c2-c2-na-hn 21 22 23 32 +62 hn-na-c2-hc 29 22 23 31 +63 hn-na-c2-hc 29 22 23 32 +64 hn-na-c2-hc 30 22 23 31 +65 hn-na-c2-hc 30 22 23 32 +66 c2-c2-na-hn 26 25 24 33 +67 hn-na-c2-hc 35 25 24 33 +68 hn-na-c2-hc 36 25 24 33 +69 c2-c2-na-hn 26 25 24 34 +70 hn-na-c2-hc 35 25 24 34 +71 hn-na-c2-hc 36 25 24 34 +72 na-c2-c2-hc 24 25 26 37 +73 na-c2-c2-hc 24 25 26 38 +74 hc-c2-c2-hc 35 25 26 37 +75 hc-c2-c2-hc 35 25 26 38 +76 hc-c2-c2-hc 36 25 26 37 +77 hc-c2-c2-hc 36 25 26 38 +78 c2-c2-c2-na 42 26 25 24 +79 c2-c2-c2-hc 42 26 25 35 +80 c2-c2-c2-hc 42 26 25 36 +81 c2-c2-c2-c2 25 26 42 39 +82 c2-c2-c2-hc 25 26 42 43 +83 c2-c2-c2-hc 25 26 42 44 +84 hc-c2-c2-hc 37 26 42 43 +85 hc-c2-c2-hc 37 26 42 44 +86 hc-c2-c2-hc 38 26 42 43 +87 hc-c2-c2-hc 38 26 42 44 +88 c2-c2-c2-hc 42 39 21 27 +89 c2-c2-c2-hc 42 39 21 28 +90 c2-c2-c2-c2 21 39 42 26 +91 c2-c2-c2-hc 21 39 42 43 +92 c2-c2-c2-hc 21 39 42 44 +93 hc-c2-c2-hc 40 39 42 43 +94 hc-c2-c2-hc 40 39 42 44 +95 hc-c2-c2-hc 41 39 42 43 +96 hc-c2-c2-hc 41 39 42 44 +97 c2-c2-c2-hc 39 42 26 37 +98 c2-c2-c2-hc 39 42 26 38 +99 c2-c2-c2-hc 26 42 39 40 +100 c2-c2-c2-hc 26 42 39 41 + +Impropers + +1 c2-na-hn-hn 7 1 4 5 +2 c2-na-hn-hn 8 1 4 5 +3 c2-c_1-o_1-o 7 1 8 5 +4 c2-c_1-o_1-o 7 1 8 4 +5 c2-c_1-o-o_1 7 2 3 11 +6 c2-n-hn-c_1 1 7 2 14 +7 c2-n-hn-c_1 1 7 2 15 +8 c2-na-hn-hn 1 7 14 15 +9 c2-c_1-o_1-o 1 8 9 16 +10 c2-c_1-o_1-o 1 8 9 17 +11 c2-na-hn-hn 1 8 16 17 +12 c2-na-hn-hn 9 8 16 17 +13 c2-n-hn-c_1 8 9 10 18 +14 c2-n-hn-c_1 8 9 10 19 +15 c2-na-hn-hn 8 9 18 19 +16 c2-c_1-o-o_1 9 10 13 12 diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt index 60cbd01d73..836e1353b0 100644 --- a/examples/plugins/CMakeLists.txt +++ b/examples/plugins/CMakeLists.txt @@ -94,7 +94,13 @@ add_library(zero2plugin MODULE zero2plugin.cpp pair_zero2.cpp bond_zero2.cpp angle_zero2.cpp dihedral_zero2.cpp improper_zero2.cpp) target_link_libraries(zero2plugin PRIVATE lammps) -set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES PREFIX "" SUFFIX ".so") +add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp) +target_link_libraries(kspaceplugin PRIVATE lammps) + +add_library(runminplugin MODULE runminplugin.cpp min_cg2.cpp verlet2.cpp) +target_link_libraries(runminplugin PRIVATE lammps) + +set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin kspaceplugin runminplugin PROPERTIES PREFIX "" SUFFIX ".so") # MacOS seems to need this if(CMAKE_SYSTEM_NAME STREQUAL Darwin) @@ -105,13 +111,13 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE) if(CMAKE_CROSSCOMPILING) - set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin + set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin kspaceplugin runminplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") endif() else() - set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES + set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin kspaceplugin runminplugin PROPERTIES LINK_FLAGS "-rdynamic") endif() add_custom_target(plugins ALL ${CMAKE_COMMAND} -E echo "Building Plugins" - DEPENDS morse2plugin nve2plugin helloplugin zero2plugin morse2plugin) + DEPENDS morse2plugin nve2plugin helloplugin zero2plugin morse2plugin kspaceplugin runminplugin) diff --git a/examples/plugins/kspace_zero2.cpp b/examples/plugins/kspace_zero2.cpp new file mode 100644 index 0000000000..6c2a63339c --- /dev/null +++ b/examples/plugins/kspace_zero2.cpp @@ -0,0 +1,112 @@ +/* ---------------------------------------------------------------------- + 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: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "kspace_zero2.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "pair.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +KSpaceZero2::KSpaceZero2(LAMMPS *lmp) : KSpace(lmp) +{ + ewaldflag = 1; + pppmflag = 1; + msmflag = 1; + dispersionflag = 1; + tip4pflag = 1; + dipoleflag = 1; + spinflag = 1; +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal kspace_style {} command", force->kspace_style); + + accuracy_relative = fabs(utils::numeric(FLERR, arg[0], false, lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative, + force->kspace_style); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal kspace_style command"); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::init() +{ + if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace initialization ...\n"); + + // error checks + + if (force->pair == nullptr) error->all(FLERR, "KSpace solver requires a pair style"); + if (!atom->q_flag) error->all(FLERR, "KSpace style zero2 requires atom attribute q"); + + // compute two charge force + + two_charge(); + + int itmp; + auto p_cutoff = (double *) force->pair->extract("cut_coul", itmp); + if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style"); + double cutoff = *p_cutoff; + + qsum_qsq(); + + accuracy = accuracy_relative * two_charge_force; + + // make initial g_ewald estimate + // based on desired accuracy and real space cutoff + // fluid-occupied volume used to estimate real-space error + // zprd used rather than zprd_slab + + if (!gewaldflag) { + if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0"); + if (q2 == 0.0) error->all(FLERR, "Must use 'kspace_modify gewald' for uncharged system"); + g_ewald = accuracy * sqrt(atom->natoms * cutoff * domain->xprd * domain->yprd * domain->zprd) / + (2.0 * q2); + if (g_ewald >= 1.0) + g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff; + else + g_ewald = sqrt(-log(g_ewald)) / cutoff; + } + + if (comm->me == 0) utils::logmesg(lmp, " G vector (1/distance) = {:.8g}\n", g_ewald); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::setup() +{ + if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace setup\n"); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); +} diff --git a/examples/plugins/kspace_zero2.h b/examples/plugins/kspace_zero2.h new file mode 100644 index 0000000000..033c2caee5 --- /dev/null +++ b/examples/plugins/kspace_zero2.h @@ -0,0 +1,32 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_KSPACE_ZERO2_H +#define LMP_KSPACE_ZERO2_H + +#include "kspace.h" + +namespace LAMMPS_NS { + +class KSpaceZero2 : public KSpace { + public: + KSpaceZero2(class LAMMPS *); + + void init() override; + void setup() override; + void settings(int, char **) override; + + void compute(int, int) override; +}; +} // namespace LAMMPS_NS +#endif diff --git a/examples/plugins/kspaceplugin.cpp b/examples/plugins/kspaceplugin.cpp new file mode 100644 index 0000000000..4b93aa27e7 --- /dev/null +++ b/examples/plugins/kspaceplugin.cpp @@ -0,0 +1,34 @@ + +#include "lammpsplugin.h" + +#include "comm.h" +#include "command.h" +#include "error.h" +#include "version.h" + +#include + +#include "kspace_zero2.h" + +using namespace LAMMPS_NS; + +static KSpace *zero2creator(LAMMPS *lmp) +{ + KSpace *ptr = (KSpace *) new KSpaceZero2(lmp); + return ptr; +} + +extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) +{ + lammpsplugin_t plugin; + lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc; + + plugin.version = LAMMPS_VERSION; + plugin.style = "kspace"; + plugin.name = "zero2"; + plugin.info = "zero2 KSpace style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v1 = (lammpsplugin_factory1 *) &zero2creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); +} diff --git a/examples/plugins/min_cg2.cpp b/examples/plugins/min_cg2.cpp new file mode 100644 index 0000000000..4b9d519d45 --- /dev/null +++ b/examples/plugins/min_cg2.cpp @@ -0,0 +1,192 @@ +// clang-format off +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "min_cg2.h" + +#include "error.h" +#include "output.h" +#include "timer.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +// EPS_ENERGY = minimum normalization for energy tolerance + +static constexpr double EPS_ENERGY = 1.0e-8; + +/* ---------------------------------------------------------------------- */ + +MinCG2::MinCG2(LAMMPS *lmp) : MinLineSearch(lmp) {} + +/* ---------------------------------------------------------------------- + minimization via conjugate gradient iterations +------------------------------------------------------------------------- */ + +int MinCG2::iterate(int maxiter) +{ + int i,m,n,fail,ntimestep; + double beta,gg,dot[2],dotall[2],fdotf; + double *fatom,*gatom,*hatom; + + // nlimit = max # of CG iterations before restarting + // set to ndoftotal unless too big + + int nlimit = static_cast (MIN(MAXSMALLINT,ndoftotal)); + + // initialize working vectors + + for (i = 0; i < nvec; i++) h[i] = g[i] = fvec[i]; + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + fatom = fextra_atom[m]; + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) hatom[i] = gatom[i] = fatom[i]; + } + if (nextra_global) + for (i = 0; i < nextra_global; i++) hextra[i] = gextra[i] = fextra[i]; + + gg = fnorm_sqr(); + + for (int iter = 0; iter < maxiter; iter++) { + + if (timer->check_timeout(niter)) + return TIMEOUT; + + ntimestep = ++update->ntimestep; + niter++; + + // line minimization along direction h from current atom->x + + eprevious = ecurrent; + fail = (this->*linemin)(ecurrent,alpha_final); + if (fail) return fail; + + // function evaluation criterion + + if (neval >= update->max_eval) return MAXEVAL; + + // energy tolerance criterion + + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + return ETOL; + + // force tolerance criterion + + dot[0] = dot[1] = 0.0; + for (i = 0; i < nvec; i++) { + dot[0] += fvec[i]*fvec[i]; + dot[1] += fvec[i]*g[i]; + } + + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + fatom = fextra_atom[m]; + gatom = gextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) { + dot[0] += fatom[i]*fatom[i]; + dot[1] += fatom[i]*gatom[i]; + } + } + MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*gextra[i]; + } + + fdotf = 0.0; + if (update->ftol > 0.0) { + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = dotall[0]; // same as fnorm_sqr(), Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); + if (fdotf < update->ftol*update->ftol) return FTOL; + } + + // update new search direction h from new f = -Grad(x) and old g + // this is Polak-Ribieri formulation + // beta = dotall[0]/gg would be Fletcher-Reeves + // reinitialize CG every ndof iterations by setting beta = 0.0 + + beta = MAX(0.0,(dotall[0] - dotall[1])/gg); + if ((niter+1) % nlimit == 0) beta = 0.0; + gg = dotall[0]; + + for (i = 0; i < nvec; i++) { + g[i] = fvec[i]; + h[i] = g[i] + beta*h[i]; + } + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + fatom = fextra_atom[m]; + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) { + gatom[i] = fatom[i]; + hatom[i] = gatom[i] + beta*hatom[i]; + } + } + if (nextra_global) + for (i = 0; i < nextra_global; i++) { + gextra[i] = fextra[i]; + hextra[i] = gextra[i] + beta*hextra[i]; + } + + // reinitialize CG if new search direction h is not downhill + + dot[0] = 0.0; + for (i = 0; i < nvec; i++) dot[0] += g[i]*h[i]; + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) dot[0] += gatom[i]*hatom[i]; + } + MPI_Allreduce(dot,dotall,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (i = 0; i < nextra_global; i++) + dotall[0] += gextra[i]*hextra[i]; + + if (dotall[0] <= 0.0) { + for (i = 0; i < nvec; i++) h[i] = g[i]; + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) hatom[i] = gatom[i]; + } + if (nextra_global) + for (i = 0; i < nextra_global; i++) hextra[i] = gextra[i]; + } + + // output for thermo, dump, restart files + + if (output->next == ntimestep) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } + + return MAXITER; +} diff --git a/examples/plugins/min_cg2.h b/examples/plugins/min_cg2.h new file mode 100644 index 0000000000..f8c083b971 --- /dev/null +++ b/examples/plugins/min_cg2.h @@ -0,0 +1,29 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_MIN_CG2_H +#define LMP_MIN_CG2_H + +#include "min_linesearch.h" + +namespace LAMMPS_NS { + +class MinCG2 : public MinLineSearch { + public: + MinCG2(class LAMMPS *); + int iterate(int) override; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/examples/plugins/runminplugin.cpp b/examples/plugins/runminplugin.cpp new file mode 100644 index 0000000000..9f098d6aab --- /dev/null +++ b/examples/plugins/runminplugin.cpp @@ -0,0 +1,45 @@ + +#include "lammpsplugin.h" + +#include "version.h" + +#include + +#include "min_cg2.h" +#include "verlet2.h" + +using namespace LAMMPS_NS; + +static Min *min_cg2creator(LAMMPS *lmp) +{ + return new MinCG2(lmp); +} + +static Integrate *verlet2creator(LAMMPS *lmp, int argc, char **argv) +{ + return new Verlet2(lmp, argc, argv); +} + +extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) +{ + lammpsplugin_t plugin; + lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc; + + plugin.version = LAMMPS_VERSION; + + plugin.style = "min"; + plugin.name = "cg2"; + plugin.info = "CG2 minimize style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v1 = (lammpsplugin_factory1 *) &min_cg2creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); + + plugin.style = "run"; + plugin.name = "verlet2"; + plugin.info = "Verlet2 run style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v2 = (lammpsplugin_factory2 *) &verlet2creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); +} diff --git a/examples/plugins/verlet2.cpp b/examples/plugins/verlet2.cpp new file mode 100644 index 0000000000..b88857645f --- /dev/null +++ b/examples/plugins/verlet2.cpp @@ -0,0 +1,426 @@ +// clang-format off +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "verlet2.h" + +#include "angle.h" +#include "atom.h" +#include "atom_vec.h" +#include "bond.h" +#include "comm.h" +#include "dihedral.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "improper.h" +#include "kspace.h" +#include "modify.h" +#include "neighbor.h" +#include "output.h" +#include "pair.h" +#include "timer.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +Verlet2::Verlet2(LAMMPS *lmp, int narg, char **arg) : + Integrate(lmp, narg, arg) {} + +Verlet2::~Verlet2() +{ + // do nothing +} + +/* ---------------------------------------------------------------------- + initialization before run +------------------------------------------------------------------------- */ + +void Verlet2::init() +{ + Integrate::init(); + + // warn if no fixes doing time integration + + bool do_time_integrate = false; + for (const auto &fix : modify->get_fix_list()) + if (fix->time_integrate) do_time_integrate = true; + + if (!do_time_integrate && (comm->me == 0)) + error->warning(FLERR,"No fixes with time integration, atoms won't move" + utils::errorurl(28)); + + // virial_style: + // VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions + // VIRIAL_FDOTR if computed implicitly in pair by + // virial_fdotr_compute() via sum over ghosts + + if (force->newton_pair) virial_style = VIRIAL_FDOTR; + else virial_style = VIRIAL_PAIR; + + // setup lists of computes for global and per-atom PE and pressure + + ev_setup(); + + // detect if fix omp is present for clearing force arrays + + if (modify->get_fix_by_id("package_omp")) external_force_clear = 1; + + // set flags for arrays to clear in force_clear() + + torqueflag = extraflag = 0; + if (atom->torque_flag) torqueflag = 1; + if (atom->avec->forceclearflag) extraflag = 1; + + // orthogonal vs triclinic simulation box + + triclinic = domain->triclinic; +} + +/* ---------------------------------------------------------------------- + setup before run +------------------------------------------------------------------------- */ + +void Verlet2::setup(int flag) +{ + if (comm->me == 0 && screen) { + fputs("Setting up Verlet2 run ...\n",screen); + if (flag) { + utils::print(screen," Unit style : {}\n" + " Current step : {}\n" + " Time step : {}\n", + update->unit_style,update->ntimestep,update->dt); + timer->print_timeout(screen); + } + } + + if (lmp->kokkos) + error->all(FLERR,"KOKKOS package requires run_style verlet2/kk"); + + update->setupflag = 1; + + // setup domain, communication and neighboring + // acquire ghosts + // build neighbor lists + + atom->setup(); + modify->setup_pre_exchange(); + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + comm->exchange(); + if (atom->sortfreq > 0) atom->sort(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + domain->image_check(); + domain->box_too_small_check(); + modify->setup_pre_neighbor(); + neighbor->build(1); + modify->setup_post_neighbor(); + neighbor->ncalls = 0; + + // compute all forces + + force->setup(); + ev_set(update->ntimestep); + force_clear(); + modify->setup_pre_force(vflag); + + if (pair_compute_flag) force->pair->compute(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag); + + if (atom->molecular != Atom::ATOMIC) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + } + + if (force->kspace) { + force->kspace->setup(); + if (kspace_compute_flag) force->kspace->compute(eflag,vflag); + else force->kspace->compute_dummy(eflag,vflag); + } + + modify->setup_pre_reverse(eflag,vflag); + if (force->newton) comm->reverse_comm(); + + modify->setup(vflag); + output->setup(flag); + update->setupflag = 0; +} + +/* ---------------------------------------------------------------------- + setup without output + flag = 0 = just force calculation + flag = 1 = reneighbor and force calculation +------------------------------------------------------------------------- */ + +void Verlet2::setup_minimal(int flag) +{ + update->setupflag = 1; + + // setup domain, communication and neighboring + // acquire ghosts + // build neighbor lists + + if (flag) { + modify->setup_pre_exchange(); + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + comm->exchange(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + domain->image_check(); + domain->box_too_small_check(); + modify->setup_pre_neighbor(); + neighbor->build(1); + modify->setup_post_neighbor(); + neighbor->ncalls = 0; + } + + // compute all forces + + ev_set(update->ntimestep); + force_clear(); + modify->setup_pre_force(vflag); + + if (pair_compute_flag) force->pair->compute(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag); + + if (atom->molecular != Atom::ATOMIC) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + } + + if (force->kspace) { + force->kspace->setup(); + if (kspace_compute_flag) force->kspace->compute(eflag,vflag); + else force->kspace->compute_dummy(eflag,vflag); + } + + modify->setup_pre_reverse(eflag,vflag); + if (force->newton) comm->reverse_comm(); + + modify->setup(vflag); + update->setupflag = 0; +} + +/* ---------------------------------------------------------------------- + run for N steps +------------------------------------------------------------------------- */ + +void Verlet2::run(int n) +{ + bigint ntimestep; + int nflag,sortflag; + + int n_post_integrate = modify->n_post_integrate; + int n_pre_exchange = modify->n_pre_exchange; + int n_pre_neighbor = modify->n_pre_neighbor; + int n_post_neighbor = modify->n_post_neighbor; + int n_pre_force = modify->n_pre_force; + int n_pre_reverse = modify->n_pre_reverse; + int n_post_force_any = modify->n_post_force_any; + int n_end_of_step = modify->n_end_of_step; + + if (atom->sortfreq > 0) sortflag = 1; + else sortflag = 0; + + for (int i = 0; i < n; i++) { + if (timer->check_timeout(i)) { + update->nsteps = i; + break; + } + + ntimestep = ++update->ntimestep; + ev_set(ntimestep); + + // initial time integration + + timer->stamp(); + modify->initial_integrate(vflag); + if (n_post_integrate) modify->post_integrate(); + timer->stamp(Timer::MODIFY); + + // regular communication vs neighbor list rebuild + + nflag = neighbor->decide(); + + if (nflag == 0) { + timer->stamp(); + comm->forward_comm(); + timer->stamp(Timer::COMM); + } else { + if (n_pre_exchange) { + timer->stamp(); + modify->pre_exchange(); + timer->stamp(Timer::MODIFY); + } + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + if (domain->box_change) { + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + } + timer->stamp(); + comm->exchange(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + timer->stamp(Timer::COMM); + if (n_pre_neighbor) { + modify->pre_neighbor(); + timer->stamp(Timer::MODIFY); + } + neighbor->build(1); + timer->stamp(Timer::NEIGH); + if (n_post_neighbor) { + modify->post_neighbor(); + timer->stamp(Timer::MODIFY); + } + } + + // force computations + // important for pair to come before bonded contributions + // since some bonded potentials tally pairwise energy/virial + // and Pair:ev_tally() needs to be called before any tallying + + force_clear(); + + timer->stamp(); + + if (n_pre_force) { + modify->pre_force(vflag); + timer->stamp(Timer::MODIFY); + } + + if (pair_compute_flag) { + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + } + + if (atom->molecular != Atom::ATOMIC) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + timer->stamp(Timer::BOND); + } + + if (kspace_compute_flag) { + force->kspace->compute(eflag,vflag); + timer->stamp(Timer::KSPACE); + } + + if (n_pre_reverse) { + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + } + + // reverse communication of forces + + if (force->newton) { + comm->reverse_comm(); + timer->stamp(Timer::COMM); + } + + // force modifications, final time integration, diagnostics + + if (n_post_force_any) modify->post_force(vflag); + modify->final_integrate(); + if (n_end_of_step) modify->end_of_step(); + timer->stamp(Timer::MODIFY); + + // all output + + if (ntimestep == output->next) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void Verlet2::cleanup() +{ + modify->post_run(); + domain->box_too_small_check(); + update->update_time(); +} + +/* ---------------------------------------------------------------------- + clear force on own & ghost atoms + clear other arrays as needed +------------------------------------------------------------------------- */ + +void Verlet2::force_clear() +{ + size_t nbytes; + + if (external_force_clear) return; + + // clear force on all particles + // if either newton flag is set, also include ghosts + // when using threads always clear all forces. + + int nlocal = atom->nlocal; + + if (neighbor->includegroup == 0) { + nbytes = sizeof(double) * nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; + + if (nbytes) { + memset(&atom->f[0][0],0,3*nbytes); + if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); + if (extraflag) atom->avec->force_clear(0,nbytes); + } + + // neighbor includegroup flag is set + // clear force only on initial nfirst particles + // if either newton flag is set, also include ghosts + + } else { + nbytes = sizeof(double) * atom->nfirst; + + if (nbytes) { + memset(&atom->f[0][0],0,3*nbytes); + if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); + if (extraflag) atom->avec->force_clear(0,nbytes); + } + + if (force->newton) { + nbytes = sizeof(double) * atom->nghost; + + if (nbytes) { + memset(&atom->f[nlocal][0],0,3*nbytes); + if (torqueflag) memset(&atom->torque[nlocal][0],0,3*nbytes); + if (extraflag) atom->avec->force_clear(nlocal,nbytes); + } + } + } +} diff --git a/examples/plugins/verlet2.h b/examples/plugins/verlet2.h new file mode 100644 index 0000000000..ece4bd45d9 --- /dev/null +++ b/examples/plugins/verlet2.h @@ -0,0 +1,39 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_VERLET2_H +#define LMP_VERLET2_H + +#include "integrate.h" + +namespace LAMMPS_NS { + +class Verlet2 : public Integrate { + public: + Verlet2(class LAMMPS *, int, char **); + ~Verlet2() override; + void init() override; + void setup(int flag) override; + void setup_minimal(int) override; + void run(int) override; + void force_clear() override; + void cleanup() override; + + protected: + int triclinic; // 0 if domain is orthog, 1 if triclinic + int torqueflag, extraflag; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/examples/python/dump.1May25.python.wrap.g++.1 b/examples/python/dump.1May25.python.wrap.g++.1 new file mode 100644 index 0000000000..b294b70d67 --- /dev/null +++ b/examples/python/dump.1May25.python.wrap.g++.1 @@ -0,0 +1,234 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +108 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +ITEM: ATOMS id x y z v_xtrunc v_ytrunc v_ztrunc +1 0 0 0 0 0 0 +2 0.839798 0.839798 0 0 0 0 +3 0.839798 0 0.839798 0 0 0 +4 0 0.839798 0.839798 0 0 0 +5 1.6796 0 0 1 0 0 +6 2.51939 0.839798 0 2 0 0 +7 2.51939 0 0.839798 2 0 0 +8 1.6796 0.839798 0.839798 1 0 0 +9 3.35919 0 0 3 0 0 +10 4.19899 0.839798 0 4 0 0 +11 4.19899 0 0.839798 4 0 0 +12 3.35919 0.839798 0.839798 3 0 0 +13 0 1.6796 0 0 1 0 +14 0.839798 2.51939 0 0 2 0 +15 0.839798 1.6796 0.839798 0 1 0 +16 0 2.51939 0.839798 0 2 0 +17 1.6796 1.6796 0 1 1 0 +18 2.51939 2.51939 0 2 2 0 +19 2.51939 1.6796 0.839798 2 1 0 +20 1.6796 2.51939 0.839798 1 2 0 +21 3.35919 1.6796 0 3 1 0 +22 4.19899 2.51939 0 4 2 0 +23 4.19899 1.6796 0.839798 4 1 0 +24 3.35919 2.51939 0.839798 3 2 0 +25 0 3.35919 0 0 3 0 +26 0.839798 4.19899 0 0 4 0 +27 0.839798 3.35919 0.839798 0 3 0 +28 0 4.19899 0.839798 0 4 0 +29 1.6796 3.35919 0 1 3 0 +30 2.51939 4.19899 0 2 4 0 +31 2.51939 3.35919 0.839798 2 3 0 +32 1.6796 4.19899 0.839798 1 4 0 +33 3.35919 3.35919 0 3 3 0 +34 4.19899 4.19899 0 4 4 0 +35 4.19899 3.35919 0.839798 4 3 0 +36 3.35919 4.19899 0.839798 3 4 0 +37 0 0 1.6796 0 0 1 +38 0.839798 0.839798 1.6796 0 0 1 +39 0.839798 0 2.51939 0 0 2 +40 0 0.839798 2.51939 0 0 2 +41 1.6796 0 1.6796 1 0 1 +42 2.51939 0.839798 1.6796 2 0 1 +43 2.51939 0 2.51939 2 0 2 +44 1.6796 0.839798 2.51939 1 0 2 +45 3.35919 0 1.6796 3 0 1 +46 4.19899 0.839798 1.6796 4 0 1 +47 4.19899 0 2.51939 4 0 2 +48 3.35919 0.839798 2.51939 3 0 2 +49 0 1.6796 1.6796 0 1 1 +50 0.839798 2.51939 1.6796 0 2 1 +51 0.839798 1.6796 2.51939 0 1 2 +52 0 2.51939 2.51939 0 2 2 +53 1.6796 1.6796 1.6796 1 1 1 +54 2.51939 2.51939 1.6796 2 2 1 +55 2.51939 1.6796 2.51939 2 1 2 +56 1.6796 2.51939 2.51939 1 2 2 +57 3.35919 1.6796 1.6796 3 1 1 +58 4.19899 2.51939 1.6796 4 2 1 +59 4.19899 1.6796 2.51939 4 1 2 +60 3.35919 2.51939 2.51939 3 2 2 +61 0 3.35919 1.6796 0 3 1 +62 0.839798 4.19899 1.6796 0 4 1 +63 0.839798 3.35919 2.51939 0 3 2 +64 0 4.19899 2.51939 0 4 2 +65 1.6796 3.35919 1.6796 1 3 1 +66 2.51939 4.19899 1.6796 2 4 1 +67 2.51939 3.35919 2.51939 2 3 2 +68 1.6796 4.19899 2.51939 1 4 2 +69 3.35919 3.35919 1.6796 3 3 1 +70 4.19899 4.19899 1.6796 4 4 1 +71 4.19899 3.35919 2.51939 4 3 2 +72 3.35919 4.19899 2.51939 3 4 2 +73 0 0 3.35919 0 0 3 +74 0.839798 0.839798 3.35919 0 0 3 +75 0.839798 0 4.19899 0 0 4 +76 0 0.839798 4.19899 0 0 4 +77 1.6796 0 3.35919 1 0 3 +78 2.51939 0.839798 3.35919 2 0 3 +79 2.51939 0 4.19899 2 0 4 +80 1.6796 0.839798 4.19899 1 0 4 +81 3.35919 0 3.35919 3 0 3 +82 4.19899 0.839798 3.35919 4 0 3 +83 4.19899 0 4.19899 4 0 4 +84 3.35919 0.839798 4.19899 3 0 4 +85 0 1.6796 3.35919 0 1 3 +86 0.839798 2.51939 3.35919 0 2 3 +87 0.839798 1.6796 4.19899 0 1 4 +88 0 2.51939 4.19899 0 2 4 +89 1.6796 1.6796 3.35919 1 1 3 +90 2.51939 2.51939 3.35919 2 2 3 +91 2.51939 1.6796 4.19899 2 1 4 +92 1.6796 2.51939 4.19899 1 2 4 +93 3.35919 1.6796 3.35919 3 1 3 +94 4.19899 2.51939 3.35919 4 2 3 +95 4.19899 1.6796 4.19899 4 1 4 +96 3.35919 2.51939 4.19899 3 2 4 +97 0 3.35919 3.35919 0 3 3 +98 0.839798 4.19899 3.35919 0 4 3 +99 0.839798 3.35919 4.19899 0 3 4 +100 0 4.19899 4.19899 0 4 4 +101 1.6796 3.35919 3.35919 1 3 3 +102 2.51939 4.19899 3.35919 2 4 3 +103 2.51939 3.35919 4.19899 2 3 4 +104 1.6796 4.19899 4.19899 1 4 4 +105 3.35919 3.35919 3.35919 3 3 3 +106 4.19899 4.19899 3.35919 4 4 3 +107 4.19899 3.35919 4.19899 4 3 4 +108 3.35919 4.19899 4.19899 3 4 4 +ITEM: TIMESTEP +100 +ITEM: NUMBER OF ATOMS +108 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +ITEM: ATOMS id x y z v_xtrunc v_ytrunc v_ztrunc +1 4.97801 0.0605812 4.88474 4 0 4 +2 0.800305 0.813213 0.0576603 0 0 0 +3 0.6485 5.00484 0.836947 0 5 0 +4 5.01236 0.786108 0.77507 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0.968224 4.42746 1.67526 0 4 1 +63 0.965745 3.43479 2.52674 0 3 2 +64 0.144542 4.27264 2.61793 0 4 2 +65 1.7741 3.32184 1.66819 1 3 1 +66 2.4878 4.29352 1.69069 2 4 1 +67 2.56992 3.44579 2.4534 2 3 2 +68 1.72356 4.2344 2.49376 1 4 2 +69 3.43363 3.36417 1.87451 3 3 1 +70 4.32623 4.1046 1.69102 4 4 1 +71 4.22927 3.23505 2.64208 4 3 2 +72 3.41086 4.28362 2.42553 3 4 2 +73 4.85349 0.0953155 3.14546 4 0 3 +74 0.833593 0.840282 3.27238 0 0 3 +75 0.578712 4.99093 3.85234 0 4 3 +76 0.119704 1.00404 4.09942 0 1 4 +77 1.78347 4.95586 3.31184 1 4 3 +78 2.34318 0.736887 3.54475 2 0 3 +79 2.34858 4.82316 4.28272 2 4 4 +80 1.55893 0.765128 4.31112 1 0 4 +81 3.13128 0.0257347 3.70936 3 0 3 +82 4.10851 0.877375 3.36388 4 0 3 +83 4.30691 4.69041 4.14081 4 4 4 +84 3.48471 1.07347 4.35888 3 1 4 +85 0.0668209 1.77975 3.29313 0 1 3 +86 0.894798 2.5043 3.34172 0 2 3 +87 0.743432 1.71961 4.3483 0 1 4 +88 0.135168 2.69084 4.12098 0 2 4 +89 1.73749 1.5259 3.46692 1 1 3 +90 2.47391 2.57508 3.27574 2 2 3 +91 2.4825 1.46064 4.38907 2 1 4 +92 1.67786 2.47309 4.03082 1 2 4 +93 3.34694 1.70248 3.44784 3 1 3 +94 4.20676 2.29697 3.23228 4 2 3 +95 4.31748 1.76411 4.20898 4 1 4 +96 3.1135 2.59262 4.08996 3 2 4 +97 0.0727406 3.44797 3.30247 0 3 3 +98 1.0752 4.05296 3.38036 1 4 3 +99 1.0085 3.35058 4.3598 1 3 4 +100 0.054939 4.00087 4.11831 0 4 4 +101 1.72259 3.24691 3.19685 1 3 3 +102 2.54324 4.21582 3.29642 2 4 3 +103 2.33008 3.38603 4.27885 2 3 4 +104 1.65617 4.10852 4.3491 1 4 4 +105 3.14646 3.43756 3.28105 3 3 3 +106 4.09781 4.10691 3.24439 4 4 3 +107 4.1529 3.22538 3.79605 4 3 3 +108 3.16394 3.96553 4.31023 3 3 4 diff --git a/examples/python/dump.1May25.python.wrap.g++.4 b/examples/python/dump.1May25.python.wrap.g++.4 new file mode 100644 index 0000000000..4f1ad1f2c8 --- /dev/null +++ b/examples/python/dump.1May25.python.wrap.g++.4 @@ -0,0 +1,234 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +108 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 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2.51939 4.19899 1 2 4 +101 1.6796 3.35919 3.35919 1 3 3 +102 2.51939 4.19899 3.35919 2 4 3 +103 2.51939 3.35919 4.19899 2 3 4 +104 1.6796 4.19899 4.19899 1 4 4 +84 3.35919 2.51939 2.51939 3 2 2 +89 4.19899 3.35919 2.51939 4 3 2 +90 3.35919 4.19899 2.51939 3 4 2 +95 4.19899 2.51939 3.35919 4 2 3 +96 3.35919 2.51939 4.19899 3 2 4 +105 3.35919 3.35919 3.35919 3 3 3 +106 4.19899 4.19899 3.35919 4 4 3 +107 4.19899 3.35919 4.19899 4 3 4 +108 3.35919 4.19899 4.19899 3 4 4 +ITEM: TIMESTEP +100 +ITEM: NUMBER OF ATOMS +108 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +ITEM: ATOMS id x y z v_xtrunc v_ytrunc v_ztrunc +27 3.43857 1.71819 1.54054 3 1 1 +55 1.00239 2.45421 0.0111309 1 2 0 +24 4.47856 0.849521 1.59138 4 0 1 +4 5.01236 0.786108 0.77507 5 0 0 +13 4.90815 1.75715 0.0826318 4 1 0 +14 0.88902 1.62097 0.874547 0 1 0 +23 3.50499 0.0189748 1.5186 3 0 1 +20 0.800033 0.812556 1.72553 0 0 1 +25 0.149175 1.72252 1.81302 0 1 1 +18 4.32215 1.8333 0.925663 4 1 0 +2 0.800305 0.813213 0.0576603 0 0 0 +11 4.13124 0.178555 0.700886 4 0 0 +8 1.62464 0.676882 0.777822 1 0 0 +15 1.54513 1.51174 0.0869798 1 1 0 +16 2.44634 1.71869 0.918144 2 1 0 +21 1.77025 0.0864618 1.69637 1 0 1 +22 2.6077 0.984882 1.7897 2 0 1 +26 1.75238 1.7433 1.79028 1 1 1 +56 0.269512 2.41383 0.844638 0 2 0 +73 0.963279 2.42412 1.76899 0 2 1 +12 3.22537 0.963341 0.639686 3 0 0 +29 0.0189933 0.897729 2.4272 0 0 2 +36 4.12961 1.48438 2.40107 4 1 2 +31 1.77963 0.875522 2.5056 1 0 2 +17 3.26063 2.10027 0.0160498 3 2 0 +32 3.99 0.309367 2.42507 3 0 2 +10 4.24909 0.985667 5.01613 4 0 5 +9 3.57018 0.00324557 4.76943 3 0 4 +34 0.879984 1.74899 2.55389 0 1 2 +54 4.31748 1.76411 4.20898 4 1 4 +38 0.833593 0.840282 3.27238 0 0 3 +53 3.34694 1.70248 3.44784 3 1 3 +40 0.119704 1.00404 4.09942 0 1 4 +49 0.0668209 1.77975 3.29313 0 1 3 +50 0.743432 1.71961 4.3483 0 1 4 +1 4.97801 0.0605812 4.88474 4 0 4 +28 0.929754 0.0251285 2.53734 0 0 2 +94 1.67786 2.47309 4.03082 1 2 4 +48 3.48471 1.07347 4.35888 3 1 4 +42 2.34318 0.736887 3.54475 2 0 3 +46 4.10851 0.877375 3.36388 4 0 3 +44 1.55893 0.765128 4.31112 1 0 4 +51 1.73749 1.5259 3.46692 1 1 3 +52 2.4825 1.46064 4.38907 2 1 4 +45 3.13128 0.0257347 3.70936 3 0 3 +33 3.06373 0.748905 2.87477 3 0 2 +37 4.85349 0.0953155 3.14546 4 0 3 +95 4.20676 2.29697 3.23228 4 2 3 +91 0.894798 2.5043 3.34172 0 2 3 +6 2.46756 0.653742 5.0003 2 0 5 +35 2.55259 1.72904 2.60295 2 1 2 +75 4.20455 2.5331 1.87607 4 2 1 +83 1.7903 2.56204 2.41895 1 2 2 +90 3.41086 4.28362 2.42553 3 4 2 +7 2.55699 4.96491 0.926671 2 4 0 +63 0.867201 3.35405 1.17655 0 3 1 +64 4.78788 4.34273 0.478103 4 4 0 +81 4.32623 4.1046 1.69102 4 4 1 +76 0.0138563 3.23504 1.76147 0 3 1 +77 0.968224 4.42746 1.67526 0 4 1 +57 2.0637 2.5991 0.0826392 2 2 0 +80 3.43363 3.36417 1.87451 3 3 1 +65 1.42014 3.50181 0.191388 1 3 0 +58 1.57997 2.52559 1.04361 1 2 1 +67 2.68157 3.57418 0.921633 2 3 0 +68 1.77965 4.13041 0.925765 1 4 0 +74 2.61023 2.6802 1.55816 2 2 1 +78 1.7741 3.32184 1.66819 1 3 1 +79 2.4878 4.29352 1.69069 2 4 1 +59 4.21774 2.61172 0.0367453 4 2 0 +72 3.52155 4.21032 0.423884 3 4 0 +19 0.00881412 4.90616 1.74242 0 4 1 +71 4.2444 3.59428 0.837193 4 3 0 +60 3.38151 2.6788 0.906258 3 2 0 +88 1.72356 4.2344 2.49376 1 4 2 +87 2.56992 3.44579 2.4534 2 3 2 +61 0.275459 3.26838 0.21932 0 3 0 +3 0.6485 5.00484 0.836947 0 5 0 +66 2.39935 4.14279 0.0726977 2 4 0 +82 0.211736 2.57456 2.48446 0 2 2 +30 2.55819 4.95626 2.45373 2 4 2 +108 3.16394 3.96553 4.31023 3 3 4 +62 0.675354 4.14887 4.94054 0 4 4 +47 4.30691 4.69041 4.14081 4 4 4 +107 4.1529 3.22538 3.79605 4 3 3 +92 0.135168 2.69084 4.12098 0 2 4 +97 0.0727406 3.44797 3.30247 0 3 3 +98 1.0752 4.05296 3.38036 1 4 3 +99 1.0085 3.35058 4.3598 1 3 4 +100 0.054939 4.00087 4.11831 0 4 4 +106 4.09781 4.10691 3.24439 4 4 3 +70 4.24908 3.67507 4.83053 4 3 4 +43 2.34858 4.82316 4.28272 2 4 4 +105 3.14646 3.43756 3.28105 3 3 3 +96 3.1135 2.59262 4.08996 3 2 4 +101 1.72259 3.24691 3.19685 1 3 3 +102 2.54324 4.21582 3.29642 2 4 3 +103 2.33008 3.38603 4.27885 2 3 4 +104 1.65617 4.10852 4.3491 1 4 4 +84 3.36606 2.52455 2.67203 3 2 2 +89 4.22927 3.23505 2.64208 4 3 2 +41 1.78347 4.95586 3.31184 1 4 3 +93 2.47391 2.57508 3.27574 2 2 3 +39 0.578712 4.99093 3.85234 0 4 3 +86 0.144542 4.27264 2.61793 0 4 2 +5 1.50261 4.9277 4.9755 1 4 4 +69 3.10555 3.22911 5.00703 3 3 5 +85 0.965745 3.43479 2.52674 0 3 2 diff --git a/examples/python/in.python.wrap b/examples/python/in.python.wrap new file mode 100644 index 0000000000..47a2d3a572 --- /dev/null +++ b/examples/python/in.python.wrap @@ -0,0 +1,60 @@ +# 3d Lennard-Jones melt with equal- and atom-style variables which +# use a Python function wrapper in their formulas + +variable x index 3 +variable y index 3 +variable z index 3 + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# define Python truncate() function + +variable foo python truncate +python truncate return v_foo input 1 iv_arg format fi here """ +def truncate(x): + return int(x) +""" + +# use in equal-style variable + +variable scalar equal py_foo(4.5) +print "TRUNCATE ${scalar}" + +# use in atom-style variable +# examine dump file to see truncated xyz coords of each atom + +variable xtrunc atom py_foo(x) +variable ytrunc atom py_foo(y) +variable ztrunc atom py_foo(z) + +dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +# use in vector-style variable + +compute ke all temp +variable ke vector c_ke +variable ketrunc vector py_foo(v_ke) +thermo_style custom step temp epair v_ketrunc[*6] + +run 100 + +print "KE TENSOR ${ketrunc}" + + diff --git a/examples/python/log.1May25.python.wrap.g++.1 b/examples/python/log.1May25.python.wrap.g++.1 new file mode 100644 index 0000000000..3a7dd1c7b2 --- /dev/null +++ b/examples/python/log.1May25.python.wrap.g++.1 @@ -0,0 +1,116 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-270-g2351418c94-modified) +# 3d Lennard-Jones melt with equal- and atom-style variables which +# use a Python function wrapper in their formulas + +variable x index 3 +variable y index 3 +variable z index 3 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 3 0 $y 0 $z +region box block 0 3 0 3 0 $z +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 108 atoms + using lattice units in orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# define Python truncate() function + +variable foo python truncate +python truncate return v_foo input 1 iv_arg format fi here """ +def truncate(x): + return int(x) +""" + +# use in equal-style variable + +variable scalar equal py_foo(4.5) +print "TRUNCATE ${scalar}" +TRUNCATE 4 + +# use in atom-style variable +# examine dump file to see truncated xyz coords of each atom + +variable xtrunc atom py_foo(x) +variable ytrunc atom py_foo(y) +variable ztrunc atom py_foo(z) + +dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +# use in vector-style variable + +compute ke all temp +variable ke vector c_ke +variable ketrunc vector py_foo(v_ke) +thermo_style custom step temp epair v_ketrunc[*6] + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.598 | 2.598 | 2.598 Mbytes + Step Temp E_pair v_ketrunc[1] v_ketrunc[2] v_ketrunc[3] v_ketrunc[4] v_ketrunc[5] v_ketrunc[6] + 0 1.44 -6.7733681 155 152 154 -10 -4 -6 + 100 0.82217015 -5.8614684 113 65 84 7 -1 -12 +Loop time of 0.00278186 on 1 procs for 100 steps with 108 atoms + +Performance: 15529161.573 tau/day, 35947.133 timesteps/s, 3.882 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018161 | 0.0018161 | 0.0018161 | 0.0 | 65.29 +Neigh | 0.00057543 | 0.00057543 | 0.00057543 | 0.0 | 20.68 +Comm | 0.00019634 | 0.00019634 | 0.00019634 | 0.0 | 7.06 +Output | 0.00012056 | 0.00012056 | 0.00012056 | 0.0 | 4.33 +Modify | 4.8221e-05 | 4.8221e-05 | 4.8221e-05 | 0.0 | 1.73 +Other | | 2.516e-05 | | | 0.90 + +Nlocal: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 980 ave 980 max 980 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4071 ave 4071 max 4071 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4071 +Ave neighs/atom = 37.694444 +Neighbor list builds = 5 +Dangerous builds not checked + +print "KE TENSOR ${ketrunc}" +KE TENSOR [113,65,84,7,-1,-12] + + +Total wall time: 0:00:00 diff --git a/examples/python/log.1May25.python.wrap.g++.4 b/examples/python/log.1May25.python.wrap.g++.4 new file mode 100644 index 0000000000..5f28f5bc34 --- /dev/null +++ b/examples/python/log.1May25.python.wrap.g++.4 @@ -0,0 +1,116 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-270-g2351418c94-modified) +# 3d Lennard-Jones melt with equal- and atom-style variables which +# use a Python function wrapper in their formulas + +variable x index 3 +variable y index 3 +variable z index 3 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 3 0 $y 0 $z +region box block 0 3 0 3 0 $z +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 108 atoms + using lattice units in orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# define Python truncate() function + +variable foo python truncate +python truncate return v_foo input 1 iv_arg format fi here """ +def truncate(x): + return int(x) +""" + +# use in equal-style variable + +variable scalar equal py_foo(4.5) +print "TRUNCATE ${scalar}" +TRUNCATE 4 + +# use in atom-style variable +# examine dump file to see truncated xyz coords of each atom + +variable xtrunc atom py_foo(x) +variable ytrunc atom py_foo(y) +variable ztrunc atom py_foo(z) + +dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +# use in vector-style variable + +compute ke all temp +variable ke vector c_ke +variable ketrunc vector py_foo(v_ke) +thermo_style custom step temp epair v_ketrunc[*6] + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.59 | 2.59 | 2.59 Mbytes + Step Temp E_pair v_ketrunc[1] v_ketrunc[2] v_ketrunc[3] v_ketrunc[4] v_ketrunc[5] v_ketrunc[6] + 0 1.44 -6.7733681 155 152 154 -10 -4 -6 + 100 0.82217015 -5.8614684 113 65 84 7 -1 -12 +Loop time of 0.00268845 on 4 procs for 100 steps with 108 atoms + +Performance: 16068745.964 tau/day, 37196.171 timesteps/s, 4.017 Matom-step/s +66.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00043389 | 0.00051695 | 0.00061255 | 0.0 | 19.23 +Neigh | 0.00017121 | 0.00018976 | 0.00019891 | 0.0 | 7.06 +Comm | 0.0017423 | 0.0018487 | 0.0019509 | 0.2 | 68.76 +Output | 6.7449e-05 | 6.9998e-05 | 7.5195e-05 | 0.0 | 2.60 +Modify | 2.1329e-05 | 2.2855e-05 | 2.4821e-05 | 0.0 | 0.85 +Other | | 4.018e-05 | | | 1.49 + +Nlocal: 27 ave 30 max 25 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 614 ave 616 max 612 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 1017.75 ave 1149 max 894 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 4071 +Ave neighs/atom = 37.694444 +Neighbor list builds = 5 +Dangerous builds not checked + +print "KE TENSOR ${ketrunc}" +KE TENSOR [113,65,84,7,-1,-12] + + +Total wall time: 0:00:00 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 4baff4d03a..74e24f3576 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -197,6 +197,8 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig GENERIC :: create_atoms => lmp_create_atoms_int, & lmp_create_atoms_bigbig + PROCEDURE :: create_molecule => lmp_create_molecule + PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist @@ -408,6 +410,12 @@ MODULE LIBLAMMPS SUBROUTINE lammps_kokkos_finalize() BIND(C) END SUBROUTINE lammps_kokkos_finalize + SUBROUTINE lammps_python_finalize() BIND(C) + END SUBROUTINE lammps_python_finalize + + SUBROUTINE lammps_plugin_finalize() BIND(C) + END SUBROUTINE lammps_plugin_finalize + SUBROUTINE lammps_error(handle, error_type, error_text) BIND(C) IMPORT :: c_ptr, c_int IMPLICIT NONE @@ -756,6 +764,12 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_create_atoms END FUNCTION lammps_create_atoms + SUBROUTINE lammps_create_molecule(handle, id, jsonstr) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id, jsonstr + END SUBROUTINE lammps_create_molecule + FUNCTION lammps_find_pair_neighlist(handle, style, exact, nsub, reqid) & BIND(C) IMPORT :: c_ptr, c_int @@ -1135,7 +1149,7 @@ CONTAINS SIZE_IMAGEINT = lmp_extract_setting(lmp_open, 'imageint') END FUNCTION lmp_open - ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize() + ! Combined Fortran wrapper around lammps_close() and lammps_*_finalize() SUBROUTINE lmp_close(self, finalize) CLASS(lammps), INTENT(IN) :: self LOGICAL, INTENT(IN), OPTIONAL :: finalize @@ -1146,6 +1160,11 @@ CONTAINS IF (finalize) THEN CALL lammps_kokkos_finalize() CALL lammps_mpi_finalize() + CALL lammps_python_finalize() + CALL lammps_plugin_finalize() + IF (ALLOCATED(ext_data)) THEN + DEALLOCATE(ext_data) + END IF END IF END IF END SUBROUTINE lmp_close @@ -2873,6 +2892,19 @@ CONTAINS END IF END SUBROUTINE lmp_create_atoms_bigbig + ! equivalent function to lammps_create_molecule + SUBROUTINE lmp_create_molecule(self, id, jsonstr) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id, jsonstr + TYPE(c_ptr) :: Cid, Cjsonstr + + Cid = f2c_string(id) + Cjsonstr = f2c_string(jsonstr) + CALL lammps_create_molecule(self%handle, Cid, Cjsonstr) + CALL lammps_free(Cid) + CALL lammps_free(Cjsonstr) + END SUBROUTINE lmp_create_molecule + ! equivalent function to lammps_find_pair_neighlist INTEGER(c_int) FUNCTION lmp_find_pair_neighlist(self, style, exact, nsub, & reqid) @@ -3411,6 +3443,7 @@ CONTAINS TYPE(c_ptr) :: c_id, c_caller TYPE(c_funptr) :: c_callback INTEGER :: i, this_fix + TYPE(fix_external_data), DIMENSION(:), ALLOCATABLE :: tmp_ext_data c_id = f2c_string(id) IF (ALLOCATED(ext_data)) THEN @@ -3422,9 +3455,13 @@ CONTAINS END IF END DO IF (this_fix > SIZE(ext_data)) THEN - ! reallocates ext_data; this requires us to re-bind "caller" on the C + ! reallocate ext_data in a pre-fortran 2008 compatible way. + ALLOCATE(tmp_ext_data(this_fix)) + tmp_ext_data(1:this_fix-1) = ext_data(1:this_fix-1) + tmp_ext_data(this_fix) = fix_external_data() + CALL move_alloc(tmp_ext_data, ext_data) + ! this requires us to re-bind "caller" on the C ! side to the new data structure, which likely moved to a new address - ext_data = [ext_data, fix_external_data()] ! extends ext_data by 1 CALL rebind_external_callback_data() END IF ELSE diff --git a/python/lammps/.pylintrc.toml b/python/lammps/.pylintrc.toml new file mode 100644 index 0000000000..0fea679c02 --- /dev/null +++ b/python/lammps/.pylintrc.toml @@ -0,0 +1,556 @@ +[tool.pylint.main] +# Analyse import fallback blocks. This can be used to support both Python 2 and 3 +# compatible code, which means that the block might have code that exists only in +# one or another interpreter, leading to false positives when analysed. +# analyse-fallback-blocks = + +# Clear in-memory caches upon conclusion of linting. Useful if running pylint in +# a server-like mode. +# clear-cache-post-run = + +# Always return a 0 (non-error) status code, even if lint errors are found. This +# is primarily useful in continuous integration scripts. +# exit-zero = + +# A comma-separated list of package or module names from where C extensions may +# be loaded. Extensions are loading into the active Python interpreter and may +# run arbitrary code. +# extension-pkg-allow-list = + +# A comma-separated list of package or module names from where C extensions may +# be loaded. Extensions are loading into the active Python interpreter and may +# run arbitrary code. (This is an alternative name to extension-pkg-allow-list +# for backward compatibility.) +# extension-pkg-whitelist = + +# Return non-zero exit code if any of these messages/categories are detected, +# even if score is above --fail-under value. Syntax same as enable. Messages +# specified are enabled, while categories only check already-enabled messages. +# fail-on = + +# Specify a score threshold under which the program will exit with error. +fail-under = 10 + +# Interpret the stdin as a python script, whose filename needs to be passed as +# the module_or_package argument. +# from-stdin = + +# Files or directories to be skipped. They should be base names, not paths. +ignore = ["CVS"] + +# Add files or directories matching the regular expressions patterns to the +# ignore-list. The regex matches against paths and can be in Posix or Windows +# format. Because '\\' represents the directory delimiter on Windows systems, it +# can't be used as an escape character. +# ignore-paths = + +# Files or directories matching the regular expression patterns are skipped. The +# regex matches against base names, not paths. The default value ignores Emacs +# file locks +ignore-patterns = ["^\\.#"] + +# List of module names for which member attributes should not be checked and will +# not be imported (useful for modules/projects where namespaces are manipulated +# during runtime and thus existing member attributes cannot be deduced by static +# analysis). It supports qualified module names, as well as Unix pattern +# matching. +# ignored-modules = + +# Python code to execute, usually for sys.path manipulation such as +# pygtk.require(). +# init-hook = + +# Use multiple processes to speed up Pylint. Specifying 0 will auto-detect the +# number of processors available to use, and will cap the count on Windows to +# avoid hangs. +jobs = 1 + +# Control the amount of potential inferred values when inferring a single object. +# This can help the performance when dealing with large functions or complex, +# nested conditions. +limit-inference-results = 100 + +# List of plugins (as comma separated values of python module names) to load, +# usually to register additional checkers. +# load-plugins = + +# Pickle collected data for later comparisons. +persistent = true + +# Resolve imports to .pyi stubs if available. May reduce no-member messages and +# increase not-an-iterable messages. +# prefer-stubs = + +# Minimum Python version to use for version dependent checks. Will default to the +# version used to run pylint. +py-version = "3.13" + +# Discover python modules and packages in the file system subtree. +# recursive = + +# Add paths to the list of the source roots. Supports globbing patterns. The +# source root is an absolute path or a path relative to the current working +# directory used to determine a package namespace for modules located under the +# source root. +# source-roots = + +# When enabled, pylint would attempt to guess common misconfiguration and emit +# user-friendly hints instead of false-positive error messages. +suggestion-mode = true + +# Allow loading of arbitrary C extensions. Extensions are imported into the +# active Python interpreter and may run arbitrary code. +# unsafe-load-any-extension = + +[tool.pylint.basic] +# Naming style matching correct argument names. +argument-naming-style = "snake_case" + +# Regular expression matching correct argument names. Overrides argument-naming- +# style. If left empty, argument names will be checked with the set naming style. +# argument-rgx = + +# Naming style matching correct attribute names. +attr-naming-style = "snake_case" + +# Regular expression matching correct attribute names. Overrides attr-naming- +# style. If left empty, attribute names will be checked with the set naming +# style. +# attr-rgx = + +# Bad variable names which should always be refused, separated by a comma. +bad-names = ["foo", "bar", "baz", "toto", "tutu", "tata"] + +# Bad variable names regexes, separated by a comma. If names match any regex, +# they will always be refused +# bad-names-rgxs = + +# Naming style matching correct class attribute names. +class-attribute-naming-style = "any" + +# Regular expression matching correct class attribute names. Overrides class- +# attribute-naming-style. If left empty, class attribute names will be checked +# with the set naming style. +# class-attribute-rgx = + +# Naming style matching correct class constant names. +class-const-naming-style = "UPPER_CASE" + +# Regular expression matching correct class constant names. Overrides class- +# const-naming-style. If left empty, class constant names will be checked with +# the set naming style. +# class-const-rgx = + +# Naming style matching correct class names. +class-naming-style = "PascalCase" + +# Regular expression matching correct class names. Overrides class-naming-style. +# If left empty, class names will be checked with the set naming style. +# class-rgx = + +# Naming style matching correct constant names. +const-naming-style = "UPPER_CASE" + +# Regular expression matching correct constant names. Overrides const-naming- +# style. If left empty, constant names will be checked with the set naming style. +# const-rgx = + +# Minimum line length for functions/classes that require docstrings, shorter ones +# are exempt. +docstring-min-length = -1 + +# Naming style matching correct function names. +function-naming-style = "snake_case" + +# Regular expression matching correct function names. Overrides function-naming- +# style. If left empty, function names will be checked with the set naming style. +# function-rgx = + +# Good variable names which should always be accepted, separated by a comma. +good-names = ["i", "j", "k", "ex", "Run", "_"] + +# Good variable names regexes, separated by a comma. If names match any regex, +# they will always be accepted +# good-names-rgxs = + +# Include a hint for the correct naming format with invalid-name. +# include-naming-hint = + +# Naming style matching correct inline iteration names. +inlinevar-naming-style = "any" + +# Regular expression matching correct inline iteration names. Overrides +# inlinevar-naming-style. If left empty, inline iteration names will be checked +# with the set naming style. +# inlinevar-rgx = + +# Naming style matching correct method names. +method-naming-style = "snake_case" + +# Regular expression matching correct method names. Overrides method-naming- +# style. If left empty, method names will be checked with the set naming style. +# method-rgx = + +# Naming style matching correct module names. +module-naming-style = "snake_case" + +# Regular expression matching correct module names. Overrides module-naming- +# style. If left empty, module names will be checked with the set naming style. +# module-rgx = + +# Colon-delimited sets of names that determine each other's naming style when the +# name regexes allow several styles. +# name-group = + +# Regular expression which should only match function or class names that do not +# require a docstring. +no-docstring-rgx = "^_" + +# List of decorators that produce properties, such as abc.abstractproperty. Add +# to this list to register other decorators that produce valid properties. These +# decorators are taken in consideration only for invalid-name. +property-classes = ["abc.abstractproperty"] + +# Regular expression matching correct type alias names. If left empty, type alias +# names will be checked with the set naming style. +# typealias-rgx = + +# Regular expression matching correct type variable names. If left empty, type +# variable names will be checked with the set naming style. +# typevar-rgx = + +# Naming style matching correct variable names. +variable-naming-style = "snake_case" + +# Regular expression matching correct variable names. Overrides variable-naming- +# style. If left empty, variable names will be checked with the set naming style. +# variable-rgx = + +[tool.pylint.classes] +# Warn about protected attribute access inside special methods +# check-protected-access-in-special-methods = + +# List of method names used to declare (i.e. assign) instance attributes. +defining-attr-methods = ["__init__", "__new__", "setUp", "asyncSetUp", "__post_init__"] + +# List of member names, which should be excluded from the protected access +# warning. +exclude-protected = ["_asdict", "_fields", "_replace", "_source", "_make", "os._exit"] + +# List of valid names for the first argument in a class method. +valid-classmethod-first-arg = ["cls"] + +# List of valid names for the first argument in a metaclass class method. +valid-metaclass-classmethod-first-arg = ["mcs"] + +[tool.pylint.design] +# List of regular expressions of class ancestor names to ignore when counting +# public methods (see R0903) +# exclude-too-few-public-methods = + +# List of qualified class names to ignore when counting class parents (see R0901) +# ignored-parents = + +# Maximum number of arguments for function / method. +max-args = 10 + +# Maximum number of attributes for a class (see R0902). +max-attributes = 20 + +# Maximum number of boolean expressions in an if statement (see R0916). +max-bool-expr = 5 + +# Maximum number of branch for function / method body. +max-branches = 50 + +# Maximum number of locals for function / method body. +max-locals = 25 + +# Maximum number of parents for a class (see R0901). +max-parents = 7 + +# Maximum number of positional arguments for function / method. +max-positional-arguments = 10 + +# Maximum number of public methods for a class (see R0904). +max-public-methods = 100 + +# Maximum number of return / yield for function / method body. +max-returns = 15 + +# Maximum number of statements in function / method body. +max-statements = 500 + +# Minimum number of public methods for a class (see R0903). +min-public-methods = 0 + +[tool.pylint.exceptions] +# Exceptions that will emit a warning when caught. +overgeneral-exceptions = ["builtins.BaseException", "builtins.Exception"] + +[tool.pylint.format] +# Expected format of line ending, e.g. empty (any line ending), LF or CRLF. +# expected-line-ending-format = + +# Regexp for a line that is allowed to be longer than the limit. +ignore-long-lines = "^\\s*(# )??$" + +# Number of spaces of indent required inside a hanging or continued line. +indent-after-paren = 2 + +# String used as indentation unit. This is usually " " (4 spaces) or "\t" (1 +# tab). +indent-string = " " + +# Maximum number of characters on a single line. +max-line-length = 160 + +# Maximum number of lines in a module. +max-module-lines = 5000 + +# Allow the body of a class to be on the same line as the declaration if body +# contains single statement. +# single-line-class-stmt = + +# Allow the body of an if to be on the same line as the test if there is no else. +# single-line-if-stmt = + +[tool.pylint.imports] +# List of modules that can be imported at any level, not just the top level one. +# allow-any-import-level = + +# Allow explicit reexports by alias from a package __init__. +# allow-reexport-from-package = + +# Allow wildcard imports from modules that define __all__. +# allow-wildcard-with-all = + +# Deprecated modules which should not be used, separated by a comma. +# deprecated-modules = + +# Output a graph (.gv or any supported image format) of external dependencies to +# the given file (report RP0402 must not be disabled). +# ext-import-graph = + +# Output a graph (.gv or any supported image format) of all (i.e. internal and +# external) dependencies to the given file (report RP0402 must not be disabled). +# import-graph = + +# Output a graph (.gv or any supported image format) of internal dependencies to +# the given file (report RP0402 must not be disabled). +# int-import-graph = + +# Force import order to recognize a module as part of the standard compatibility +# libraries. +# known-standard-library = + +# Force import order to recognize a module as part of a third party library. +known-third-party = ["enchant"] + +# Couples of modules and preferred modules, separated by a comma. +# preferred-modules = + +[tool.pylint.logging] +# The type of string formatting that logging methods do. `old` means using % +# formatting, `new` is for `{}` formatting. +logging-format-style = "old" + +# Logging modules to check that the string format arguments are in logging +# function parameter format. +logging-modules = ["logging"] + +[tool.pylint."messages control"] +# Only show warnings with the listed confidence levels. Leave empty to show all. +# Valid levels: HIGH, CONTROL_FLOW, INFERENCE, INFERENCE_FAILURE, UNDEFINED. +confidence = ["HIGH", "CONTROL_FLOW", "INFERENCE", "INFERENCE_FAILURE", "UNDEFINED"] + +# Disable the message, report, category or checker with the given id(s). You can +# either give multiple identifiers separated by comma (,) or put this option +# multiple times (only on the command line, not in the configuration file where +# it should appear only once). You can also use "--disable=all" to disable +# everything first and then re-enable specific checks. For example, if you want +# to run only the similarities checker, you can use "--disable=all +# --enable=similarities". If you want to run only the classes checker, but have +# no Warning level messages displayed, use "--disable=all --enable=classes +# --disable=W". +disable = ["raw-checker-failed", "bad-inline-option", "locally-disabled", "file-ignored", "suppressed-message", "useless-suppression", "deprecated-pragma", "use-implicit-booleaness-not-comparison-to-string", "use-implicit-booleaness-not-comparison-to-zero", "use-symbolic-message-instead"] + +# Enable the message, report, category or checker with the given id(s). You can +# either give multiple identifier separated by comma (,) or put this option +# multiple time (only on the command line, not in the configuration file where it +# should appear only once). See also the "--disable" option for examples. +# enable = + +[tool.pylint.method_args] +# List of qualified names (i.e., library.method) which require a timeout +# parameter e.g. 'requests.api.get,requests.api.post' +timeout-methods = ["requests.api.delete", "requests.api.get", "requests.api.head", "requests.api.options", "requests.api.patch", "requests.api.post", "requests.api.put", "requests.api.request"] + +[tool.pylint.miscellaneous] +# List of note tags to take in consideration, separated by a comma. +notes = ["FIXME", "XXX", "TODO"] + +# Regular expression of note tags to take in consideration. +# notes-rgx = + +[tool.pylint.refactoring] +# Maximum number of nested blocks for function / method body +max-nested-blocks = 5 + +# Complete name of functions that never returns. When checking for inconsistent- +# return-statements if a never returning function is called then it will be +# considered as an explicit return statement and no message will be printed. +never-returning-functions = ["sys.exit", "argparse.parse_error"] + +# Let 'consider-using-join' be raised when the separator to join on would be non- +# empty (resulting in expected fixes of the type: ``"- " + " - ".join(items)``) +suggest-join-with-non-empty-separator = true + +[tool.pylint.reports] +# Python expression which should return a score less than or equal to 10. You +# have access to the variables 'fatal', 'error', 'warning', 'refactor', +# 'convention', and 'info' which contain the number of messages in each category, +# as well as 'statement' which is the total number of statements analyzed. This +# score is used by the global evaluation report (RP0004). +evaluation = "max(0, 0 if fatal else 10.0 - ((float(5 * error + warning + refactor + convention) / statement) * 10))" + +# Template used to display messages. This is a python new-style format string +# used to format the message information. See doc for all details. +# msg-template = + +# Set the output format. Available formats are: 'text', 'parseable', 'colorized', +# 'json2' (improved json format), 'json' (old json format), msvs (visual studio) +# and 'github' (GitHub actions). You can also give a reporter class, e.g. +# mypackage.mymodule.MyReporterClass. +# output-format = + +# Tells whether to display a full report or only the messages. +# reports = + +# Activate the evaluation score. +score = true + +[tool.pylint.similarities] +# Comments are removed from the similarity computation +ignore-comments = true + +# Docstrings are removed from the similarity computation +ignore-docstrings = true + +# Imports are removed from the similarity computation +ignore-imports = true + +# Signatures are removed from the similarity computation +ignore-signatures = true + +# Minimum lines number of a similarity. +min-similarity-lines = 4 + +[tool.pylint.spelling] +# Limits count of emitted suggestions for spelling mistakes. +max-spelling-suggestions = 4 + +# Spelling dictionary name. Available dictionaries: en_AG (hunspell), en_AU +# (hunspell), en_BS (hunspell), en_BW (hunspell), en_BZ (hunspell), en_CA +# (hunspell), en_DK (hunspell), en_GB (hunspell), en_GH (hunspell), en_HK +# (hunspell), en_IE (hunspell), en_IN (hunspell), en_JM (hunspell), en_MW +# (hunspell), en_NA (hunspell), en_NG (hunspell), en_NZ (hunspell), en_PH +# (hunspell), en_SG (hunspell), en_TT (hunspell), en_US (hunspell), en_ZA +# (hunspell), en_ZM (hunspell), en_ZW (hunspell). +# spelling-dict = + +# List of comma separated words that should be considered directives if they +# appear at the beginning of a comment and should not be checked. +spelling-ignore-comment-directives = "fmt: on,fmt: off,noqa:,noqa,nosec,isort:skip,mypy:" + +# List of comma separated words that should not be checked. +# spelling-ignore-words = + +# A path to a file that contains the private dictionary; one word per line. +# spelling-private-dict-file = + +# Tells whether to store unknown words to the private dictionary (see the +# --spelling-private-dict-file option) instead of raising a message. +# spelling-store-unknown-words = + +[tool.pylint.typecheck] +# List of decorators that produce context managers, such as +# contextlib.contextmanager. Add to this list to register other decorators that +# produce valid context managers. +contextmanager-decorators = ["contextlib.contextmanager"] + +# List of members which are set dynamically and missed by pylint inference +# system, and so shouldn't trigger E1101 when accessed. Python regular +# expressions are accepted. +# generated-members = + +# Tells whether missing members accessed in mixin class should be ignored. A +# class is considered mixin if its name matches the mixin-class-rgx option. +# Tells whether to warn about missing members when the owner of the attribute is +# inferred to be None. +ignore-none = true + +# This flag controls whether pylint should warn about no-member and similar +# checks whenever an opaque object is returned when inferring. The inference can +# return multiple potential results while evaluating a Python object, but some +# branches might not be evaluated, which results in partial inference. In that +# case, it might be useful to still emit no-member and other checks for the rest +# of the inferred objects. +ignore-on-opaque-inference = true + +# List of symbolic message names to ignore for Mixin members. +ignored-checks-for-mixins = ["no-member", "not-async-context-manager", "not-context-manager", "attribute-defined-outside-init"] + +# List of class names for which member attributes should not be checked (useful +# for classes with dynamically set attributes). This supports the use of +# qualified names. +ignored-classes = ["optparse.Values", "thread._local", "_thread._local", "argparse.Namespace"] + +# Show a hint with possible names when a member name was not found. The aspect of +# finding the hint is based on edit distance. +missing-member-hint = true + +# The maximum edit distance a name should have in order to be considered a +# similar match for a missing member name. +missing-member-hint-distance = 1 + +# The total number of similar names that should be taken in consideration when +# showing a hint for a missing member. +missing-member-max-choices = 1 + +# Regex pattern to define which classes are considered mixins. +mixin-class-rgx = ".*[Mm]ixin" + +# List of decorators that change the signature of a decorated function. +# signature-mutators = + +[tool.pylint.variables] +# List of additional names supposed to be defined in builtins. Remember that you +# should avoid defining new builtins when possible. +# additional-builtins = + +# Tells whether unused global variables should be treated as a violation. +allow-global-unused-variables = true + +# List of names allowed to shadow builtins +# allowed-redefined-builtins = + +# List of strings which can identify a callback function by name. A callback name +# must start or end with one of those strings. +callbacks = ["cb_", "_cb"] + +# A regular expression matching the name of dummy variables (i.e. expected to not +# be used). +dummy-variables-rgx = "_+$|(_[a-zA-Z0-9_]*[a-zA-Z0-9]+?$)|dummy|^ignored_|^unused_" + +# Argument names that match this expression will be ignored. +ignored-argument-names = "_.*|^ignored_|^unused_" + +# Tells whether we should check for unused import in __init__ files. +# init-import = + +# List of qualified module names which can have objects that can redefine +# builtins. +redefining-builtins-modules = ["six.moves", "past.builtins", "future.builtins", "builtins", "io"] + + diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py index 0cc658371f..b42b0d37b5 100644 --- a/python/lammps/__init__.py +++ b/python/lammps/__init__.py @@ -15,38 +15,45 @@ from .pylammps import * # lgtm [py/polluting-import] # convert installed module string version to numeric version def get_version_number(): - import time - from os.path import join - from sys import version_info + """Extract LAMMPS version string and convert to number""" + # pylint: disable=C0415 + import time + from os import path + from sys import version_info - # must report 0 when inside LAMMPS source tree - if __file__.find(join('python', 'lammps', '__init__.py')) > 0: - return 0 + # must report 0 when inside LAMMPS source tree + if __file__.find(path.join('python', 'lammps', '__init__.py')) > 0: + return 0 - if version_info.major < 3 or (version_info.major == 3 and version_info.minor < 6): - raise SystemError('LAMMPS only supports Python version 3.6 or later') + if version_info.major < 3 or (version_info.major == 3 and version_info.minor < 6): + raise SystemError('LAMMPS only supports Python version 3.6 or later') - vstring = None - if version_info.major == 3 and version_info.minor >= 8: - from importlib.metadata import version, PackageNotFoundError - try: - vstring = version('lammps') - except PackageNotFoundError: - # nothing to do, ignore - pass + vstring = None + if version_info.major == 3 and version_info.minor >= 8: + from importlib.metadata import version, PackageNotFoundError + try: + vstring = version('lammps') + except PackageNotFoundError: + # nothing to do, ignore + pass - else: - from pkg_resources import get_distribution, DistributionNotFound - try: - vstring = get_distribution('lammps').version - except DistributionNotFound: - # nothing to do, ignore - pass + else: + from pkg_resources import get_distribution, DistributionNotFound + try: + vstring = get_distribution('lammps').version + except DistributionNotFound: + # nothing to do, ignore + pass - if not vstring: - return 0 + if not vstring: + return 0 - t = time.strptime(vstring, "%Y.%m.%d") - return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday + t = time.strptime(vstring, "%Y.%m.%d") + return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday __version__ = get_version_number() + +# Local Variables: +# fill-column: 100 +# python-indent-offset: 2 +# End: diff --git a/python/lammps/constants.py b/python/lammps/constants.py index 3a66eac661..b7496b4751 100644 --- a/python/lammps/constants.py +++ b/python/lammps/constants.py @@ -11,8 +11,10 @@ # See the README file in the top-level LAMMPS directory. # ------------------------------------------------------------------------- -# various symbolic constants to be used -# in certain calls to select data formats +""" +various symbolic constants to be used +in certain calls to select data formats +""" # these must be kept in sync with the enums in src/library.h, src/lmptype.h, # tools/swig/lammps.i, examples/COUPLE/plugin/liblammpsplugin.h, @@ -55,9 +57,16 @@ LMP_BUFSIZE = 1024 # ------------------------------------------------------------------------- def get_ctypes_int(size): + """return ctypes type matching the configured C/C++ integer size in LAMMPS""" + # pylint: disable=C0415 from ctypes import c_int, c_int32, c_int64 if size == 4: return c_int32 - elif size == 8: + if size == 8: return c_int64 return c_int + +# Local Variables: +# fill-column: 100 +# python-indent-offset: 2 +# End: diff --git a/python/lammps/core.py b/python/lammps/core.py index d808fc713f..cf1a088420 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -10,13 +10,14 @@ # # See the README file in the top-level LAMMPS directory. # ------------------------------------------------------------------------- -# Python wrapper for the LAMMPS library via ctypes - -# for python2/3 compatibility - -from __future__ import print_function +""" +Python module wrapping the LAMMPS library via ctypes +""" +# avoid pylint warnings about naming conventions +# pylint: disable=C0103 import os +import platform from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \ create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, c_char, \ pythonapi @@ -36,6 +37,7 @@ from lammps.data import NeighList # ------------------------------------------------------------------------- class MPIAbortException(Exception): + """Exception to use when LAMMPS wants to call MPI_Abort()""" def __init__(self, message): self.message = message @@ -58,15 +60,12 @@ class ExceptionCheck: # ------------------------------------------------------------------------- -class command_wrapper(object): +class command_wrapper: + """Wrapper class to enable using 'lmp.xxx("args")' instead of 'lmp.command("xxx args")'""" def __init__(self, lmp): self.lmp = lmp self.auto_flush = False - def lmp_print(self, s): - """ needed for Python2 compatibility, since print is a reserved keyword """ - return self.__getattr__("print")(s) - def __dir__(self): return sorted(set(['angle_coeff', 'angle_style', 'atom_modify', 'atom_style', 'atom_style', 'bond_coeff', 'bond_style', 'boundary', 'change_box', 'communicate', 'compute', @@ -81,19 +80,20 @@ class command_wrapper(object): 'variable', 'velocity', 'write_restart'] + self.lmp.available_styles("command"))) def _wrap_args(self, x): - if callable(x): - import hashlib - import __main__ - sha = hashlib.sha256() - sha.update(str(x).encode()) - func_name = f"_lmp_cb_{sha.hexdigest()}" - def handler(*args, **kwargs): - args = list(args) - args[0] = lammps(ptr=args[0]) - x(*args) - setattr(__main__, func_name, handler) - return func_name - return x + if callable(x): + # pylint: disable=C0415 + import hashlib + import __main__ + sha = hashlib.sha256() + sha.update(str(x).encode()) + func_name = f"_lmp_cb_{sha.hexdigest()}" + def handler(*args, **kwargs): + args = list(args) + args[0] = lammps(ptr=args[0]) + x(*args) + setattr(__main__, func_name, handler) + return func_name + return x def __getattr__(self, name): """ @@ -114,22 +114,22 @@ class command_wrapper(object): cmd_args = [name] + [str(self._wrap_args(x)) for x in args] # Python 3.6+ maintains ordering of kwarg keys - for k in kwargs.keys(): - cmd_args.append(k) - if type(kwargs[k]) == bool: - cmd_args.append("true" if kwargs[k] else "false") - else: - cmd_args.append(str(self._wrap_args(kwargs[k]))) + for kw, arg in kwargs.items(): + cmd_args.append(kw) + if isinstance(arg, bool): + cmd_args.append("true" if arg else "false") + else: + cmd_args.append(str(self._wrap_args(arg))) cmd = ' '.join(cmd_args) self.lmp.command(cmd) if self.auto_flush: - self.lmp.flush_buffers() + self.lmp.flush_buffers() return handler # ------------------------------------------------------------------------- -class lammps(object): +class lammps: """Create an instance of the LAMMPS Python class. .. _mpi4py_docs: https://mpi4py.readthedocs.io/ @@ -169,7 +169,7 @@ class lammps(object): # for windows installers the shared library is in a different folder winpath = abspath(os.path.join(modpath,'..','..','bin')) # allow override for running tests on Windows - if (os.environ.get("LAMMPSDLLPATH")): + if os.environ.get("LAMMPSDLLPATH"): winpath = os.environ.get("LAMMPSDLLPATH") self.lib = None self.lmp = None @@ -183,7 +183,8 @@ class lammps(object): # load a shared object. try: - if ptr is not None: self.lib = CDLL("",RTLD_GLOBAL) + if ptr is not None: + self.lib = CDLL("",RTLD_GLOBAL) except OSError: self.lib = None @@ -196,21 +197,17 @@ class lammps(object): # typically requires LD_LIBRARY_PATH to be set appropriately # guess shared library extension based on OS, if not inferred from actual file - if any([f.startswith('liblammps') and f.endswith('.dylib') - for f in os.listdir(modpath)]): + if any(f.startswith('liblammps') and f.endswith('.dylib') for f in os.listdir(modpath)): lib_ext = ".dylib" - elif any([f.startswith('liblammps') and f.endswith('.dll') - for f in os.listdir(modpath)]): + elif any(f.startswith('liblammps') and f.endswith('.dll') for f in os.listdir(modpath)): lib_ext = ".dll" - elif os.path.exists(winpath) and any([f.startswith('liblammps') and f.endswith('.dll') - for f in os.listdir(winpath)]): + elif os.path.exists(winpath) and \ + any(f.startswith('liblammps') and f.endswith('.dll') for f in os.listdir(winpath)): lib_ext = ".dll" modpath = winpath - elif any([f.startswith('liblammps') and f.endswith('.so') - for f in os.listdir(modpath)]): + elif any(f.startswith('liblammps') and f.endswith('.so') for f in os.listdir(modpath)): lib_ext = ".so" else: - import platform if platform.system() == "Darwin": lib_ext = ".dylib" elif platform.system() == "Windows": @@ -220,14 +217,14 @@ class lammps(object): if not self.lib: if name: - libpath = join(modpath,"liblammps_%s" % name + lib_ext) + libpath = join(modpath,f'liblammps_{name + lib_ext}') else: - libpath = join(modpath,"liblammps" + lib_ext) + libpath = join(modpath,'liblammps' + lib_ext) if not os.path.isfile(libpath): if name: - libpath = "liblammps_%s" % name + lib_ext + libpath = f'liblammps_{name + lib_ext}' else: - libpath = "liblammps" + lib_ext + libpath = 'liblammps' + lib_ext self.lib = CDLL(libpath,RTLD_GLOBAL) # declare all argument and return types for all library methods here. @@ -320,6 +317,13 @@ class lammps(object): [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] self.lib.lammps_scatter_subset.restype = None + self.lib.lammps_create_atoms.argtypes = \ + [c_void_p, c_int, POINTER(self.c_tagint), POINTER(c_int), POINTER(c_double), + POINTER(c_double), POINTER(c_double), POINTER(self.c_imageint), c_int] + self.lib.lammps_create_atoms.restype = c_int + + self.lib.lammps_create_molecule.argtypes = [c_void_p, c_char_p, c_char_p] + self.lib.lammps_create_molecule.restype = None self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int] self.lib.lammps_find_pair_neighlist.restype = c_int @@ -435,10 +439,11 @@ class lammps(object): # only needed if LAMMPS has been compiled with MPI support. self.has_mpi4py = False if self.has_mpi_support: + # pylint: disable=C0415 try: from mpi4py import __version__ as mpi4py_version # tested to work with mpi4py versions 2, 3, and 4 - self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4'] + self.has_mpi4py = mpi4py_version.split('.',maxsplit=1)[0] in ['2','3','4'] except ImportError: # ignore failing import pass @@ -457,14 +462,16 @@ class lammps(object): # need to adjust for type of MPI communicator object # allow for int (like MPICH) or void* (like OpenMPI) if self.has_mpi_support and self.has_mpi4py: + # pylint: disable=C0415 from mpi4py import MPI self.MPI = MPI if comm is not None: + # pylint: disable=I1101 if not self.has_mpi_support: - raise Exception('LAMMPS not compiled with real MPI library') + raise RuntimeError('LAMMPS not compiled with real MPI library') if not self.has_mpi4py: - raise Exception('Python mpi4py version is not 2, 3, or 4') + raise RuntimeError('Python mpi4py version is not 2, 3, or 4') if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int): MPI_Comm = c_int else: @@ -472,7 +479,7 @@ class lammps(object): # Detect whether LAMMPS and mpi4py definitely use different MPI libs if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support(): - raise Exception('Inconsistent MPI library in LAMMPS and mpi4py') + raise RuntimeError('Inconsistent MPI library in LAMMPS and mpi4py') narg = 0 cargs = None @@ -480,9 +487,9 @@ class lammps(object): myargs = ["lammps".encode()] narg = len(cmdargs) + 1 for arg in cmdargs: - if type(arg) is str: + if isinstance(arg,str): myargs.append(arg.encode()) - elif type(arg) is bytes: + elif isinstance(arg,bytes): myargs.append(arg) else: raise TypeError('Unsupported cmdargs type ', type(arg)) @@ -499,15 +506,16 @@ class lammps(object): else: if self.has_mpi4py and self.has_mpi_support: + # pylint: disable=I1101 self.comm = self.MPI.COMM_WORLD self.opened = 1 if cmdargs is not None: myargs = ["lammps".encode()] narg = len(cmdargs) + 1 for arg in cmdargs: - if type(arg) is str: + if isinstance(arg,str): myargs.append(arg.encode()) - elif type(arg) is bytes: + elif isinstance(arg,bytes): myargs.append(arg) else: raise TypeError('Unsupported cmdargs type ', type(arg)) @@ -528,7 +536,7 @@ class lammps(object): # check if library initilialization failed if not self.lmp: - raise(RuntimeError("Failed to initialize LAMMPS object")) + raise RuntimeError("Failed to initialize LAMMPS object") # optional numpy support (lazy loading) self._numpy = None @@ -538,14 +546,16 @@ class lammps(object): # check if liblammps version matches the installed python module version # but not for in-place usage, i.e. when the version is 0 - import lammps - if lammps.__version__ > 0 and lammps.__version__ != self.lib.lammps_version(self.lmp): - raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \ - % (lammps.__version__, self.lib.lammps_version(self.lmp)))) + # pylint: disable=C0415 disable=C0209 + import lammps as mylammps + if mylammps.__version__ > 0 and mylammps.__version__ != self.lib.lammps_version(self.lmp): + raise AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \ + % (mylammps.__version__, self.lib.lammps_version(self.lmp))) # add way to insert Python callback for fix external self.callback = {} - self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double))) + self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, \ + POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double))) self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object] self.lib.lammps_set_fix_external_callback.restype = None @@ -578,6 +588,7 @@ class lammps(object): :rtype: numpy_wrapper """ if not self._numpy: + # pylint: disable=C0415 from .numpy_wrapper import numpy_wrapper self._numpy = numpy_wrapper(self) return self._numpy @@ -633,6 +644,7 @@ class lammps(object): :rtype: ipython.wrapper """ if not self._ipython: + # pylint: disable=C0415 from .ipython import wrapper self._ipython = wrapper(self) return self._ipython @@ -653,8 +665,9 @@ class lammps(object): def finalize(self): """Shut down the MPI communication and Kokkos environment (if active) through the - library interface by calling :cpp:func:`lammps_mpi_finalize` and - :cpp:func:`lammps_kokkos_finalize`. + library interface by calling :cpp:func:`lammps_mpi_finalize`, + :cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_python_finalize`, and + :cpp:func:`lammps_plugin_finalize` You cannot create or use any LAMMPS instances after this function is called unless LAMMPS was compiled without MPI and without Kokkos support. @@ -662,6 +675,8 @@ class lammps(object): self.close() self.lib.lammps_kokkos_finalize() self.lib.lammps_mpi_finalize() + self.lib.lammps_python_finalize() + self.lib.lammps_plugin_finalize() # ------------------------------------------------------------------------- @@ -677,8 +692,10 @@ class lammps(object): :param error_text: :type error_text: string """ - if error_text: new_error_text = error_text.encode() - else: new_error_text = "(unknown error)".encode() + if error_text: + new_error_text = error_text.encode() + else: + new_error_text = "(unknown error)".encode() with ExceptionCheck(self): self.lib.lammps_error(self.lmp, error_type, new_error_text) @@ -725,12 +742,12 @@ class lammps(object): """ if self.has_mpi4py and self.has_mpi_support: - from mpi4py import MPI - f_comm = self.lib.lammps_get_mpi_comm(self.lmp) - c_comm = MPI.Comm.f2py(f_comm) - return c_comm - else: - return None + # pylint: disable=I1101 disable=C0415 + from mpi4py import MPI + f_comm = self.lib.lammps_get_mpi_comm(self.lmp) + c_comm = MPI.Comm.f2py(f_comm) + return c_comm + return None # ------------------------------------------------------------------------- @@ -757,8 +774,10 @@ class lammps(object): :return: expanded string :rtype: string """ - if line: newline = line.encode() - else: return None + if line: + newline = line.encode() + else: + return None with ExceptionCheck(self): strptr = self.lib.lammps_expand(self.lmp, newline) @@ -787,8 +806,10 @@ class lammps(object): :param path: Name of the file/path with LAMMPS commands :type path: string """ - if path: newpath = path.encode() - else: return + if path: + newpath = path.encode() + else: + return with ExceptionCheck(self): self.lib.lammps_file(self.lmp, newpath) @@ -804,8 +825,10 @@ class lammps(object): :param cmd: a single lammps command :type cmd: string """ - if cmd: newcmd = cmd.encode() - else: return + if cmd: + newcmd = cmd.encode() + else: + return with ExceptionCheck(self): self.lib.lammps_command(self.lmp, newcmd) @@ -822,7 +845,7 @@ class lammps(object): :param cmdlist: a single lammps command :type cmdlist: list of strings """ - cmds = [x.encode() for x in cmdlist if type(x) is str] + cmds = [x.encode() for x in cmdlist if isinstance(x,str)] narg = len(cmdlist) args = (c_char_p * narg)(*cmds) self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg] @@ -842,8 +865,10 @@ class lammps(object): :param multicmd: text block of lammps commands :type multicmd: string """ - if type(multicmd) is str: newmulticmd = multicmd.encode() - else: newmulticmd = multicmd + if isinstance(multicmd,str): + newmulticmd = multicmd.encode() + else: + newmulticmd = multicmd with ExceptionCheck(self): self.lib.lammps_commands_string(self.lmp,c_char_p(newmulticmd)) @@ -932,8 +957,10 @@ class lammps(object): :return: value of thermo keyword :rtype: double or None """ - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None with ExceptionCheck(self): return self.lib.lammps_get_thermo(self.lmp, newname) @@ -962,7 +989,7 @@ class lammps(object): :rtype: dict or None """ - rv = dict() + rv = {} mystep = self.last_thermo_step if mystep < 0: return None @@ -1010,8 +1037,10 @@ class lammps(object): :return: value of the setting :rtype: int """ - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None return int(self.lib.lammps_extract_setting(self.lmp, newname)) # ------------------------------------------------------------------------- @@ -1033,8 +1062,10 @@ class lammps(object): :return: data type of global property, see :ref:`py_datatype_constants` :rtype: int """ - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None return self.lib.lammps_extract_global_datatype(self.lmp, newname) # ------------------------------------------------------------------------- @@ -1079,8 +1110,10 @@ class lammps(object): else: veclen = 1 - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None if dtype == LAMMPS_INT: self.lib.lammps_extract_global.restype = POINTER(c_int32) @@ -1106,7 +1139,7 @@ class lammps(object): for i in range(0,veclen): result.append(target_type(ptr[i])) return result - else: return target_type(ptr[0]) + return target_type(ptr[0]) return None # ------------------------------------------------------------------------- @@ -1135,8 +1168,7 @@ class lammps(object): if dim < 0: return None - else: - return dim; + return dim # ------------------------------------------------------------------------- # get access to pair style extractable data @@ -1168,7 +1200,7 @@ class lammps(object): dim = self.extract_pair_dimension(name) if dim is None: return None - elif dim == 0: + if dim == 0: self.lib.lammps_extract_pair.restype = POINTER(c_double) elif dim == 1: self.lib.lammps_extract_pair.restype = POINTER(c_double) @@ -1182,12 +1214,12 @@ class lammps(object): if ptr: if dim == 0: return float(ptr[0]) - elif dim == 1: + if dim == 1: result = [0.0] for i in range(1,ntypes+1): result.append(float(ptr[i])) return result - elif dim == 2: + if dim == 2: result = [] inner = [] for i in range(0,ntypes+1): @@ -1199,26 +1231,25 @@ class lammps(object): inner.append(float(ptr[i][j])) result.append(inner) return result - else: - return None + return None return None # ------------------------------------------------------------------------- # map global atom ID to local atom index - def map_atom(self, id): + def map_atom(self, atomid): """Map a global atom ID (aka tag) to the local atom index This is a wrapper around the :cpp:func:`lammps_map_atom` function of the C-library interface. - :param id: atom ID - :type id: int + :param atomid: atom ID + :type atomid: int :return: local index :rtype: int """ - tag = self.c_tagint(id) + tag = self.c_tagint(atomid) return self.lib.lammps_map_atom(self.lmp, byref(tag)) # ------------------------------------------------------------------------- @@ -1240,8 +1271,10 @@ class lammps(object): :return: data type of per-atom property (see :ref:`py_datatype_constants`) :rtype: int """ - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None return self.lib.lammps_extract_atom_datatype(self.lmp, newname) # ------------------------------------------------------------------------- @@ -1268,8 +1301,10 @@ class lammps(object): :return: data type of per-atom property (see :ref:`py_datatype_constants`) :rtype: int """ - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None return self.lib.lammps_extract_atom_size(self.lmp, newname, dtype) # ------------------------------------------------------------------------- @@ -1312,8 +1347,10 @@ class lammps(object): if dtype == LAMMPS_AUTODETECT: dtype = self.extract_atom_datatype(name) - if name: newname = name.encode() - else: return None + if name: + newname = name.encode() + else: + return None if dtype == LAMMPS_INT: self.lib.lammps_extract_atom.restype = POINTER(c_int32) @@ -1330,9 +1367,9 @@ class lammps(object): else: return None ptr = self.lib.lammps_extract_atom(self.lmp, newname) - if ptr: return ptr - else: return None - + if ptr: + return ptr + return None # ------------------------------------------------------------------------- @@ -1357,8 +1394,10 @@ class lammps(object): :return: requested data as scalar, pointer to 1d or 2d double array, or None :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType """ - if cid: newcid = cid.encode() - else: return None + if cid: + newcid = cid.encode() + else: + return None if ctype == LMP_TYPE_SCALAR: if cstyle == LMP_STYLE_GLOBAL: @@ -1366,9 +1405,9 @@ class lammps(object): with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,newcid,cstyle,ctype) return ptr[0] - elif cstyle == LMP_STYLE_ATOM: + if cstyle == LMP_STYLE_ATOM: return None - elif cstyle == LMP_STYLE_LOCAL: + if cstyle == LMP_STYLE_LOCAL: self.lib.lammps_extract_compute.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,newcid,cstyle,ctype) @@ -1387,14 +1426,14 @@ class lammps(object): return ptr elif ctype == LMP_SIZE_COLS: - if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL: + if cstyle in (LMP_STYLE_GLOBAL,LMP_STYLE_ATOM,LMP_STYLE_LOCAL): self.lib.lammps_extract_compute.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,newcid,cstyle,ctype) return ptr[0] - elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS: - if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL: + elif ctype in (LMP_SIZE_VECTOR,LMP_SIZE_ROWS): + if cstyle in (LMP_STYLE_GLOBAL,LMP_STYLE_LOCAL): self.lib.lammps_extract_compute.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,newcid,cstyle,ctype) @@ -1442,8 +1481,10 @@ class lammps(object): :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType """ - if fid: newfid = fid.encode() - else: return None + if fid: + newfid = fid.encode() + else: + return None if fstyle == LMP_STYLE_GLOBAL: if ftype in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY): @@ -1453,15 +1494,14 @@ class lammps(object): result = ptr[0] self.lib.lammps_free(ptr) return result - elif ftype in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS): + if ftype in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS): self.lib.lammps_extract_fix.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_fix(self.lmp,newfid,fstyle,ftype,nrow,ncol) return ptr[0] - else: - return None + return None - elif fstyle == LMP_STYLE_ATOM: + if fstyle == LMP_STYLE_ATOM: if ftype == LMP_TYPE_VECTOR: self.lib.lammps_extract_fix.restype = POINTER(c_double) elif ftype == LMP_TYPE_ARRAY: @@ -1474,10 +1514,9 @@ class lammps(object): ptr = self.lib.lammps_extract_fix(self.lmp,newfid,fstyle,ftype,nrow,ncol) if ftype == LMP_SIZE_COLS: return ptr[0] - else: - return ptr + return ptr - elif fstyle == LMP_STYLE_LOCAL: + if fstyle == LMP_STYLE_LOCAL: if ftype == LMP_TYPE_VECTOR: self.lib.lammps_extract_fix.restype = POINTER(c_double) elif ftype == LMP_TYPE_ARRAY: @@ -1490,10 +1529,8 @@ class lammps(object): ptr = self.lib.lammps_extract_fix(self.lmp,newfid,fstyle,ftype,nrow,ncol) if ftype in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY): return ptr - else: - return ptr[0] - else: - return None + return ptr[0] + return None # ------------------------------------------------------------------------- # extract variable info @@ -1528,32 +1565,40 @@ class lammps(object): :return: the requested data :rtype: c_double, (c_double), or NoneType """ - if name: newname = name.encode() - else: return None - if group: newgroup = group.encode() - else: newgroup = None + if name: + newname = name.encode() + else: + return None + if group: + newgroup = group.encode() + else: + newgroup = None if vartype is None : vartype = self.lib.lammps_extract_variable_datatype(self.lmp, newname) if vartype == LMP_VAR_EQUAL: self.lib.lammps_extract_variable.restype = POINTER(c_double) with ExceptionCheck(self): ptr = self.lib.lammps_extract_variable(self.lmp, newname, newgroup) - if ptr: result = ptr[0] - else: return None + if ptr: + result = ptr[0] + else: + return None self.lib.lammps_free(ptr) return result - elif vartype == LMP_VAR_ATOM: + if vartype == LMP_VAR_ATOM: nlocal = self.extract_global("nlocal") result = (c_double*nlocal)() self.lib.lammps_extract_variable.restype = POINTER(c_double) with ExceptionCheck(self): ptr = self.lib.lammps_extract_variable(self.lmp, newname, newgroup) if ptr: - for i in range(nlocal): result[i] = ptr[i] + for i in range(nlocal): + result[i] = ptr[i] self.lib.lammps_free(ptr) - else: return None + else: + return None return result - elif vartype == LMP_VAR_VECTOR : + if vartype == LMP_VAR_VECTOR : nvector = 0 self.lib.lammps_extract_variable.restype = POINTER(c_int) ptr = self.lib.lammps_extract_variable(self.lmp, newname, @@ -1571,9 +1616,8 @@ class lammps(object): result[i] = values[i] # do NOT free the values pointer (points to internal vector data) return result - else: - return None - elif vartype == LMP_VAR_STRING : + return None + if vartype == LMP_VAR_STRING : self.lib.lammps_extract_variable.restype = c_char_p with ExceptionCheck(self) : ptr = self.lib.lammps_extract_variable(self.lmp, newname, newgroup) @@ -1582,13 +1626,15 @@ class lammps(object): # ------------------------------------------------------------------------- - def clearstep_compute(self, nextstep): + def clearstep_compute(self): + """Call 'lammps_clearstep_compute()' from Python""" with ExceptionCheck(self): return self.lib.lammps_clearstep_compute(self.lmp) # ------------------------------------------------------------------------- def addstep_compute(self, nextstep): + """Call 'lammps_addstep_compute()' from Python""" with ExceptionCheck(self): nextstep = self.c_bigint(nextstep) return self.lib.lammps_addstep_compute(self.lmp, byref(nextstep)) @@ -1596,6 +1642,7 @@ class lammps(object): # ------------------------------------------------------------------------- def addstep_compute_all(self, nextstep): + """Call 'lammps_addstep_compute_all()' from Python""" with ExceptionCheck(self): nextstep = self.c_bigint(nextstep) return self.lib.lammps_addstep_compute_all(self.lmp, byref(nextstep)) @@ -1627,10 +1674,14 @@ class lammps(object): :return: either 0 on success or -1 on failure :rtype: int """ - if name: newname = name.encode() - else: return -1 - if value: newvalue = str(value).encode() - else: return -1 + if name: + newname = name.encode() + else: + return -1 + if value: + newvalue = str(value).encode() + else: + return -1 with ExceptionCheck(self): return self.lib.lammps_set_variable(self.lmp, newname, newvalue) @@ -1651,10 +1702,14 @@ class lammps(object): :return: either 0 on success or -1 on failure :rtype: int """ - if name: newname = name.encode() - else: return -1 - if value: newvalue = str(value).encode() - else: return -1 + if name: + newname = name.encode() + else: + return -1 + if value: + newvalue = str(value).encode() + else: + return -1 with ExceptionCheck(self): return self.lib.lammps_set_string_variable(self.lmp,newname,newvalue) @@ -1675,8 +1730,10 @@ class lammps(object): :return: either 0 on success or -1 on failure :rtype: int """ - if name: newname = name.encode() - else: return -1 + if name: + newname = name.encode() + else: + return -1 with ExceptionCheck(self): return self.lib.lammps_set_internal_variable(self.lmp,newname,value) @@ -1697,8 +1754,10 @@ class lammps(object): :rtype: c_double """ - if expr: newexpr = expr.encode() - else: return None + if expr: + newexpr = expr.encode() + else: + return None with ExceptionCheck(self): return self.lib.lammps_eval(self.lmp, newexpr) @@ -1715,8 +1774,10 @@ class lammps(object): # e.g. for Python list or NumPy or ctypes def gather_atoms(self,name,dtype,count): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None natoms = self.get_natoms() with ExceptionCheck(self): if dtype == 0: @@ -1732,8 +1793,10 @@ class lammps(object): # ------------------------------------------------------------------------- def gather_atoms_concat(self,name,dtype,count): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None natoms = self.get_natoms() with ExceptionCheck(self): if dtype == 0: @@ -1743,12 +1806,14 @@ class lammps(object): data = ((count*natoms)*c_double)() self.lib.lammps_gather_atoms_concat(self.lmp,newname,dtype,count,data) else: - return None + return None return data def gather_atoms_subset(self,name,dtype,count,ndata,ids): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None with ExceptionCheck(self): if dtype == 0: data = ((count*ndata)*c_int)() @@ -1772,16 +1837,20 @@ class lammps(object): # e.g. for Python list or NumPy or ctypes def scatter_atoms(self,name,dtype,count,data): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None with ExceptionCheck(self): self.lib.lammps_scatter_atoms(self.lmp,newname,dtype,count,data) # ------------------------------------------------------------------------- def scatter_atoms_subset(self,name,dtype,count,ndata,ids,data): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None with ExceptionCheck(self): self.lib.lammps_scatter_atoms_subset(self.lmp,newname,dtype,count,ndata,ids,data) @@ -1805,9 +1874,9 @@ class lammps(object): """ nbonds = self.extract_global("nbonds") with ExceptionCheck(self): - data = ((3*nbonds)*self.c_tagint)() - self.lib.lammps_gather_bonds(self.lmp,data) - return nbonds,data + data = ((3*nbonds)*self.c_tagint)() + self.lib.lammps_gather_bonds(self.lmp,data) + return nbonds,data # ------------------------------------------------------------------------- @@ -1828,9 +1897,9 @@ class lammps(object): """ nangles = self.extract_global("nangles") with ExceptionCheck(self): - data = ((4*nangles)*self.c_tagint)() - self.lib.lammps_gather_angles(self.lmp,data) - return nangles,data + data = ((4*nangles)*self.c_tagint)() + self.lib.lammps_gather_angles(self.lmp,data) + return nangles,data # ------------------------------------------------------------------------- @@ -1851,9 +1920,9 @@ class lammps(object): """ ndihedrals = self.extract_global("ndihedrals") with ExceptionCheck(self): - data = ((5*ndihedrals)*self.c_tagint)() - self.lib.lammps_gather_dihedrals(self.lmp,data) - return ndihedrals,data + data = ((5*ndihedrals)*self.c_tagint)() + self.lib.lammps_gather_dihedrals(self.lmp,data) + return ndihedrals,data # ------------------------------------------------------------------------- @@ -1874,9 +1943,9 @@ class lammps(object): """ nimpropers = self.extract_global("nimpropers") with ExceptionCheck(self): - data = ((5*nimpropers)*self.c_tagint)() - self.lib.lammps_gather_impropers(self.lmp,data) - return nimpropers,data + data = ((5*nimpropers)*self.c_tagint)() + self.lib.lammps_gather_impropers(self.lmp,data) + return nimpropers,data # ------------------------------------------------------------------------- @@ -1889,8 +1958,10 @@ class lammps(object): # NOTE: need to ensure are converting to/from correct Python type # e.g. for Python list or NumPy or ctypes def gather(self,name,dtype,count): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None natoms = self.get_natoms() with ExceptionCheck(self): if dtype == 0: @@ -1904,8 +1975,10 @@ class lammps(object): return data def gather_concat(self,name,dtype,count): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None natoms = self.get_natoms() with ExceptionCheck(self): if dtype == 0: @@ -1919,8 +1992,10 @@ class lammps(object): return data def gather_subset(self,name,dtype,count,ndata,ids): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None with ExceptionCheck(self): if dtype == 0: data = ((count*ndata)*c_int)() @@ -1942,14 +2017,18 @@ class lammps(object): # e.g. for Python list or NumPy or ctypes def scatter(self,name,dtype,count,data): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None with ExceptionCheck(self): self.lib.lammps_scatter(self.lmp,newname,dtype,count,data) def scatter_subset(self,name,dtype,count,ndata,ids,data): - if name: newname = name.encode() - else: newname = None + if name: + newname = name.encode() + else: + newname = None with ExceptionCheck(self): self.lib.lammps_scatter_subset(self.lmp,newname,dtype,count,ndata,ids,data) @@ -1996,15 +2075,15 @@ class lammps(object): # create N atoms on all procs # N = global number of atoms - # id = ID of each atom (optional, can be None) - # type = type of each atom (1 to Ntypes) (required) + # atomid = ID of each atom (optional, can be None) + # atype = type of each atom (1 to Ntypes) (required) # x = coords of each atom as (N,3) array (required) # v = velocity of each atom as (N,3) array (optional, can be None) # NOTE: how could we ensure are passing correct type to LAMMPS # e.g. for Python list or NumPy, etc # ditto for gather_atoms() above - def create_atoms(self,n,id,type,x,v=None,image=None,shrinkexceed=False): + def create_atoms(self,n,atomid,atype,x,v=None,image=None,shrinkexceed=False): """ Create N atoms from list of coordinates and properties @@ -2024,10 +2103,10 @@ class lammps(object): :param n: number of atoms for which data is provided :type n: int - :param id: list of atom IDs with at least n elements or None - :type id: list of lammps.tagint - :param type: list of atom types - :type type: list of int + :param atomid: list of atom IDs with at least n elements or None + :type atomid: list of lammps.tagint + :param atype: list of atom types + :type atype: list of int :param x: list of coordinates for x-, y-, and z (flat list of 3n entries) :type x: list of float :param v: list of velocities for x-, y-, and z (flat list of 3n entries) or None (optional) @@ -2039,10 +2118,10 @@ class lammps(object): :return: number of atoms created. 0 if insufficient or invalid data :rtype: int """ - if id is not None: + if atomid is not None: id_lmp = (self.c_tagint*n)() try: - id_lmp[:] = id[0:n] + id_lmp[:] = atomid[0:n] except ValueError: return 0 else: @@ -2050,7 +2129,7 @@ class lammps(object): type_lmp = (c_int*n)() try: - type_lmp[:] = type[0:n] + type_lmp[:] = atype[0:n] except ValueError: return 0 @@ -2093,6 +2172,32 @@ class lammps(object): # ------------------------------------------------------------------------- + def create_molecule(self, molid, jsonstr): + """ Create new molecule template from string with JSON data + + .. versionadded:: TBD + + This is a wrapper around the :cpp:func:`lammps_create_molecule` function + of the library interface. + + :param molid: molecule-id of the new molecule template + :type name: string + :param jsonstr: JSON data defining a new molecule template + :type jsonstr: string + """ + if molid: + newid = molid.encode() + else: + newid = None + if jsonstr: + newjsonstr = jsonstr.encode() + else: + newjsonstr = None + with ExceptionCheck(self): + self.lib.lammps_create_molecule(self.lmp, newid, newjsonstr) + + # ------------------------------------------------------------------------- + @property def has_mpi_support(self): """ Report whether the LAMMPS shared library was compiled with a @@ -2444,7 +2549,7 @@ class lammps(object): # ------------------------------------------------------------------------- - def available_plugins(self, category): + def available_plugins(self, category=None): """Returns a list of plugins available for a given category .. versionadded:: 10Mar2021 @@ -2462,7 +2567,8 @@ class lammps(object): nam = create_string_buffer(LMP_BUFSIZE) for idx in range(num): self.lib.lammps_plugin_name(idx, sty, nam, LMP_BUFSIZE) - available_plugins.append([sty.value.decode(), nam.value.decode()]) + if not category or (category == sty.value): + available_plugins.append([sty.value.decode(), nam.value.decode()]) return available_plugins # ------------------------------------------------------------------------- @@ -2586,7 +2692,7 @@ class lammps(object): nlocal = self.extract_setting('nlocal') if len(eatom) < nlocal: - raise Exception('per-atom energy list length must be at least nlocal') + raise ValueError('per-atom energy list length must be at least nlocal') ceatom = (nlocal*c_double)(*eatom) with ExceptionCheck(self): return self.lib.lammps_fix_external_set_energy_peratom(self.lmp, fix_id.encode(), ceatom) @@ -2610,16 +2716,16 @@ class lammps(object): # copy virial data to C compatible buffer nlocal = self.extract_setting('nlocal') if len(vatom) < nlocal: - raise Exception('per-atom virial first dimension must be at least nlocal') + raise ValueError('per-atom virial first dimension must be at least nlocal') if len(vatom[0]) != 6: - raise Exception('per-atom virial second dimension must be 6') - vbuf = (c_double * 6) + raise ValueError('per-atom virial second dimension must be 6') + vbuf = c_double * 6 vptr = POINTER(c_double) c_virial = (vptr * nlocal)() for i in range(nlocal): - c_virial[i] = vbuf() - for j in range(6): - c_virial[i][j] = vatom[i][j] + c_virial[i] = vbuf() + for j in range(6): + c_virial[i][j] = vatom[i][j] with ExceptionCheck(self): return self.lib.lammps_fix_external_set_virial_peratom(self.lmp, fix_id.encode(), c_virial) @@ -2676,7 +2782,7 @@ class lammps(object): :rtype: NeighList """ if idx < 0: - return None + return None return NeighList(self, idx) # ------------------------------------------------------------------------- @@ -2793,5 +2899,6 @@ class lammps(object): return idx # Local Variables: -# fill-column: 80 +# fill-column: 100 +# python-indent-offset: 2 # End: diff --git a/python/lammps/data.py b/python/lammps/data.py index 9d217d3c39..7747231bd8 100644 --- a/python/lammps/data.py +++ b/python/lammps/data.py @@ -11,82 +11,88 @@ # See the README file in the top-level LAMMPS directory. # ------------------------------------------------------------------------- -################################################################################ -# LAMMPS data structures -# Written by Richard Berger -################################################################################ +""" +Data structures for LAMMPS Python module +Written by Richard Berger +""" -class NeighList(object): - """This is a wrapper class that exposes the contents of a neighbor list. +class NeighList: + """This is a wrapper class that exposes the contents of a neighbor list. - It can be used like a regular Python list. Each element is a tuple of: + It can be used like a regular Python list. Each element is a tuple of: - * the atom local index - * its number of neighbors - * and a pointer to an c_int array containing local atom indices of its - neighbors + * the atom local index + * its number of neighbors + * and a pointer to an c_int array containing local atom indices of its + neighbors - Internally it uses the lower-level LAMMPS C-library interface. + Internally it uses the lower-level LAMMPS C-library interface. - :param lmp: reference to instance of :py:class:`lammps` - :type lmp: lammps - :param idx: neighbor list index - :type idx: int + :param lmp: reference to instance of :py:class:`lammps` + :type lmp: lammps + :param idx: neighbor list index + :type idx: int + """ + def __init__(self, lmp, idx): + self.lmp = lmp + self.idx = idx + + def __str__(self): + # pylint: disable=C0209 + return "Neighbor List ({} atoms)".format(self.size) + + def __repr__(self): + return self.__str__() + + @property + def size(self): """ - def __init__(self, lmp, idx): - self.lmp = lmp - self.idx = idx + :return: number of elements in neighbor list + """ + return self.lmp.get_neighlist_size(self.idx) - def __str__(self): - return "Neighbor List ({} atoms)".format(self.size) + def get(self, element): + """ + Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list - def __repr__(self): - return self.__str__() + :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices + :rtype: (int, int, ctypes.POINTER(c_int)) + """ + iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element) + return iatom, numneigh, neighbors - @property - def size(self): - """ - :return: number of elements in neighbor list - """ - return self.lmp.get_neighlist_size(self.idx) + # the methods below implement the iterator interface, so NeighList can be used like a regular Python list - def get(self, element): - """ - Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list + def __getitem__(self, element): + return self.get(element) - :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices - :rtype: (int, int, ctypes.POINTER(c_int)) - """ - iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element) - return iatom, numneigh, neighbors + def __len__(self): + return self.size - # the methods below implement the iterator interface, so NeighList can be used like a regular Python list + def __iter__(self): + inum = self.size - def __getitem__(self, element): - return self.get(element) + for ii in range(inum): + yield self.get(ii) - def __len__(self): - return self.size + def find(self, iatom): + """ + Find the neighbor list for a specific (local) atom iatom. + If there is no list for iatom, (-1, None) is returned. - def __iter__(self): - inum = self.size + :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices + :rtype: (int, ctypes.POINTER(c_int)) + """ - for ii in range(inum): - yield self.get(ii) + inum = self.size + for ii in range(inum): + idx, numneigh, neighbors = self.get(ii) + if idx == iatom: + return numneigh, neighbors - def find(self, iatom): - """ - Find the neighbor list for a specific (local) atom iatom. - If there is no list for iatom, (-1, None) is returned. + return -1, None - :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices - :rtype: (int, ctypes.POINTER(c_int)) - """ - - inum = self.size - for ii in range(inum): - idx, numneigh, neighbors = self.get(ii) - if idx == iatom: - return numneigh, neighbors - - return -1, None +# Local Variables: +# fill-column: 100 +# python-indent-offset: 2 +# End: diff --git a/python/lammps/formats.py b/python/lammps/formats.py index 3641a89558..8b3d3f5430 100644 --- a/python/lammps/formats.py +++ b/python/lammps/formats.py @@ -11,14 +11,15 @@ # See the README file in the top-level LAMMPS directory. # ------------------------------------------------------------------------- -################################################################################ -# LAMMPS output formats -# Written by Richard Berger -# and Axel Kohlmeyer -################################################################################ +""" +Output formats for LAMMPS python module +Written by Richard Berger +and Axel Kohlmeyer +""" import re +# pylint: disable=C0103 has_yaml = False try: import yaml @@ -32,6 +33,7 @@ except ImportError: pass class LogFile: + # pylint: disable=R0903 """Reads LAMMPS log files and extracts the thermo information It supports the line, multi, and yaml thermo output styles. @@ -55,73 +57,73 @@ class LogFile: yamllog = "" self.runs = [] self.errors = [] - with open(filename, 'rt') as f: - in_thermo = False - in_data_section = False - for line in f: - if "ERROR" in line or "exited on signal" in line: - self.errors.append(line) + with open(filename, 'rt', encoding='utf-8') as f: + in_thermo = False + in_data_section = False + for line in f: + if "ERROR" in line or "exited on signal" in line: + self.errors.append(line) - elif re.match(r'^ *Step ', line): - in_thermo = True - in_data_section = True - keys = line.split() - current_run = {} - for k in keys: - current_run[k] = [] + elif re.match(r'^ *Step ', line): + in_thermo = True + in_data_section = True + keys = line.split() + current_run = {} + for k in keys: + current_run[k] = [] - elif re.match(r'^(keywords:.*$|data:$|---$| - \[.*\]$)', line): - if not has_yaml: - raise Exception('Cannot process YAML format logs without the PyYAML Python module') - style = LogFile.STYLE_YAML - yamllog += line; - current_run = {} + elif re.match(r'^(keywords:.*$|data:$|---$| - \[.*\]$)', line): + if not has_yaml: + raise RuntimeError('Cannot process YAML format logs without the PyYAML Python module') + style = LogFile.STYLE_YAML + yamllog += line + current_run = {} - elif re.match(r'^\.\.\.$', line): - thermo = yaml.load(yamllog, Loader=Loader) - for k in thermo['keywords']: - current_run[k] = [] - for step in thermo['data']: - icol = 0 - for k in thermo['keywords']: - current_run[k].append(step[icol]) - icol += 1 - self.runs.append(current_run) - yamllog = "" + elif re.match(r'^\.\.\.$', line): + thermo = yaml.load(yamllog, Loader=Loader) + for k in thermo['keywords']: + current_run[k] = [] + for step in thermo['data']: + icol = 0 + for k in thermo['keywords']: + current_run[k].append(step[icol]) + icol += 1 + self.runs.append(current_run) + yamllog = "" - elif re.match(r'^------* Step ', line): - if not in_thermo: - current_run = {'Step': [], 'CPU': []} - in_thermo = True - in_data_section = True - style = LogFile.STYLE_MULTI - str_step, str_cpu = line.strip('-\n').split('-----') - step = float(str_step.split()[1]) - cpu = float(str_cpu.split('=')[1].split()[0]) - current_run["Step"].append(step) - current_run["CPU"].append(cpu) + elif re.match(r'^------* Step ', line): + if not in_thermo: + current_run = {'Step': [], 'CPU': []} + in_thermo = True + in_data_section = True + style = LogFile.STYLE_MULTI + str_step, str_cpu = line.strip('-\n').split('-----') + step = float(str_step.split()[1]) + cpu = float(str_cpu.split('=')[1].split()[0]) + current_run["Step"].append(step) + current_run["CPU"].append(cpu) - elif line.startswith('Loop time of'): - in_thermo = False - if style != LogFile.STYLE_YAML: - self.runs.append(current_run) + elif line.startswith('Loop time of'): + in_thermo = False + if style != LogFile.STYLE_YAML: + self.runs.append(current_run) - elif in_thermo and in_data_section: - if style == LogFile.STYLE_DEFAULT: - if alpha.search(line): - continue - for k, v in zip(keys, map(float, line.split())): - current_run[k].append(v) + elif in_thermo and in_data_section: + if style == LogFile.STYLE_DEFAULT: + if alpha.search(line): + continue + for k, v in zip(keys, map(float, line.split())): + current_run[k].append(v) - elif style == LogFile.STYLE_MULTI: - if '=' not in line: - in_data_section = False - continue - for k,v in kvpairs.findall(line): - if k not in current_run: - current_run[k] = [float(v)] - else: - current_run[k].append(float(v)) + elif style == LogFile.STYLE_MULTI: + if '=' not in line: + in_data_section = False + continue + for k,v in kvpairs.findall(line): + if k not in current_run: + current_run[k] = [float(v)] + else: + current_run[k].append(float(v)) class AvgChunkFile: """Reads files generated by fix ave/chunk @@ -134,9 +136,13 @@ class AvgChunkFile: :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities """ def __init__(self, filename): - with open(filename, 'rt') as f: + with open(filename, 'rt', encoding='utf-8') as f: timestep = None chunks_read = 0 + compress = False + coord_start = None + coord_end = None + data_start = None self.timesteps = [] self.total_count = [] @@ -145,24 +151,24 @@ class AvgChunkFile: for lineno, line in enumerate(f): if lineno == 0: if not line.startswith("# Chunk-averaged data for fix"): - raise Exception("Chunk data reader only supports default avg/chunk headers!") + raise RuntimeError("Chunk data reader only supports default avg/chunk headers!") parts = line.split() self.fix_name = parts[5] self.group_name = parts[8] continue - elif lineno == 1: + if lineno == 1: if not line.startswith("# Timestep Number-of-chunks Total-count"): - raise Exception("Chunk data reader only supports default avg/chunk headers!") + raise RuntimeError("Chunk data reader only supports default avg/chunk headers!") continue - elif lineno == 2: + if lineno == 2: if not line.startswith("#"): - raise Exception("Chunk data reader only supports default avg/chunk headers!") + raise RuntimeError("Chunk data reader only supports default avg/chunk headers!") columns = line.split()[1:] ndim = line.count("Coord") compress = 'OrigID' in line if ndim > 0: coord_start = columns.index("Coord1") - coord_end = columns.index("Coord%d" % ndim) + coord_end = columns.index(f"Coord{ndim}") ncount_start = coord_end + 1 data_start = ncount_start + 1 else: @@ -216,8 +222,8 @@ class AvgChunkFile: assert chunk == chunks_read else: # do not support changing number of chunks - if not (num_chunks == int(parts[1])): - raise Exception("Currently, changing numbers of chunks are not supported.") + if not num_chunks == int(parts[1]): + raise RuntimeError("Currently, changing numbers of chunks are not supported.") timestep = int(parts[0]) total_count = float(parts[2]) @@ -225,3 +231,8 @@ class AvgChunkFile: self.timesteps.append(timestep) self.total_count.append(total_count) + +# Local Variables: +# fill-column: 100 +# python-indent-offset: 2 +# End: diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 466da11b61..6bdde3bac6 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -11,12 +11,13 @@ # See the README file in the top-level LAMMPS directory. # ------------------------------------------------------------------------- -################################################################################ -# NumPy additions -# Written by Richard Berger -################################################################################ +""" +NumPy additions to the LAMMPS Python module +Written by Richard Berger +""" from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast +import numpy as np from .constants import LAMMPS_AUTODETECT, LAMMPS_INT, LAMMPS_INT_2D, LAMMPS_DOUBLE, \ LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, \ @@ -26,6 +27,7 @@ from .constants import LAMMPS_AUTODETECT, LAMMPS_INT, LAMMPS_INT_2D, LAMMPS_DOU from .data import NeighList class numpy_wrapper: + # pylint: disable=C0103 """lammps API NumPy Wrapper This is a wrapper class that provides additional methods on top of an @@ -46,10 +48,9 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def _ctype_to_numpy_int(self, ctype_int): - import numpy as np if ctype_int == c_int32: return np.int32 - elif ctype_int == c_int64: + if ctype_int == c_int64: return np.int64 return np.intc @@ -102,9 +103,9 @@ class numpy_wrapper: if dtype in (LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D): return self.darray(raw_ptr, nelem, dim) - elif dtype in (LAMMPS_INT, LAMMPS_INT_2D): + if dtype in (LAMMPS_INT, LAMMPS_INT_2D): return self.iarray(c_int32, raw_ptr, nelem, dim) - elif dtype in (LAMMPS_INT64, LAMMPS_INT64_2D): + if dtype in (LAMMPS_INT64, LAMMPS_INT64_2D): return self.iarray(c_int64, raw_ptr, nelem, dim) return raw_ptr @@ -133,7 +134,7 @@ class numpy_wrapper: if ctype == LMP_TYPE_VECTOR: nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR) return self.darray(value, nrows) - elif ctype == LMP_TYPE_ARRAY: + if ctype == LMP_TYPE_ARRAY: nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS) ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS) return self.darray(value, nrows, ncols) @@ -142,13 +143,12 @@ class numpy_wrapper: ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS) if ncols == 0: return self.darray(value, nrows) - else: - return self.darray(value, nrows, ncols) + return self.darray(value, nrows, ncols) elif cstyle == LMP_STYLE_ATOM: if ctype == LMP_TYPE_VECTOR: nlocal = self.lmp.extract_global("nlocal") return self.darray(value, nlocal) - elif ctype == LMP_TYPE_ARRAY: + if ctype == LMP_TYPE_ARRAY: nlocal = self.lmp.extract_global("nlocal") ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS) return self.darray(value, nlocal, ncols) @@ -189,7 +189,7 @@ class numpy_wrapper: if ftype == LMP_TYPE_VECTOR: nlocal = self.lmp.extract_global("nlocal") return self.darray(value, nlocal) - elif ftype == LMP_TYPE_ARRAY: + if ftype == LMP_TYPE_ARRAY: nlocal = self.lmp.extract_global("nlocal") ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0) return self.darray(value, nlocal, ncols) @@ -197,7 +197,7 @@ class numpy_wrapper: if ftype == LMP_TYPE_VECTOR: nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0) return self.darray(value, nrows) - elif ftype == LMP_TYPE_ARRAY: + if ftype == LMP_TYPE_ARRAY: nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0) ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0) return self.darray(value, nrows, ncols) @@ -222,7 +222,6 @@ class numpy_wrapper: :return: the requested data or None :rtype: c_double, numpy.array, or NoneType """ - import numpy as np value = self.lmp.extract_variable(name, group, vartype) if vartype == LMP_VAR_ATOM: return np.ctypeslib.as_array(value) @@ -242,7 +241,6 @@ class numpy_wrapper: :return: the requested data as a 2d-integer numpy array :rtype: numpy.array(nbonds,3) """ - import numpy as np nbonds, value = self.lmp.gather_bonds() return np.ctypeslib.as_array(value).reshape(nbonds,3) @@ -260,7 +258,6 @@ class numpy_wrapper: :return: the requested data as a 2d-integer numpy array :rtype: numpy.array(nangles,4) """ - import numpy as np nangles, value = self.lmp.gather_angles() return np.ctypeslib.as_array(value).reshape(nangles,4) @@ -278,7 +275,6 @@ class numpy_wrapper: :return: the requested data as a 2d-integer numpy array :rtype: numpy.array(ndihedrals,5) """ - import numpy as np ndihedrals, value = self.lmp.gather_dihedrals() return np.ctypeslib.as_array(value).reshape(ndihedrals,5) @@ -296,7 +292,6 @@ class numpy_wrapper: :return: the requested data as a 2d-integer numpy array :rtype: numpy.array(nimpropers,5) """ - import numpy as np nimpropers, value = self.lmp.gather_impropers() return np.ctypeslib.as_array(value).reshape(nimpropers,5) @@ -317,7 +312,6 @@ class numpy_wrapper: :return: requested data :rtype: numpy.array """ - import numpy as np nlocal = self.lmp.extract_setting('nlocal') value = self.lmp.fix_external_get_force(fix_id) return self.darray(value,nlocal,3) @@ -339,10 +333,9 @@ class numpy_wrapper: :param eatom: per-atom potential energy :type: numpy.array """ - import numpy as np nlocal = self.lmp.extract_setting('nlocal') if len(eatom) < nlocal: - raise Exception('per-atom energy dimension must be at least nlocal') + raise RuntimeError('per-atom energy dimension must be at least nlocal') c_double_p = POINTER(c_double) value = eatom.astype(np.double) @@ -366,12 +359,11 @@ class numpy_wrapper: :param eatom: per-atom potential energy :type: numpy.array """ - import numpy as np nlocal = self.lmp.extract_setting('nlocal') if len(vatom) < nlocal: - raise Exception('per-atom virial first dimension must be at least nlocal') + raise RuntimeError('per-atom virial first dimension must be at least nlocal') if len(vatom[0]) != 6: - raise Exception('per-atom virial second dimension must be 6') + raise RuntimeError('per-atom virial second dimension must be 6') c_double_pp = np.ctypeslib.ndpointer(dtype=np.uintp, ndim=1, flags='C') @@ -395,7 +387,7 @@ class numpy_wrapper: :rtype: NumPyNeighList """ if idx < 0: - return None + return None return NumPyNeighList(self.lmp, idx) # ------------------------------------------------------------------------- @@ -422,8 +414,23 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def iarray(self, c_int_type, raw_ptr, nelem, dim=1): + """Convert ctypes pointer to an array of integers into a corresponding numpy array + + This will cast the raw pointer into a 1-d or 2-d numpy array and set its shape + + :param c_int_type: type of integer (c_int32 or c_int64) + :type: ctypes type + :param raw_ptr: ctypes pointer to the array data + :type: POINTER(c_int_type) + :param nelem: length of the leading dimension + :type: integer + :param dim: length of the second dimension + :type: integer, optional + :return: ctypes array converted to numpy style array with proper shape + :rtype: numpy.array + """ + if raw_ptr and nelem >= 0 and dim >= 0: - import numpy as np np_int_type = self._ctype_to_numpy_int(c_int_type) ptr = None @@ -438,17 +445,28 @@ class numpy_wrapper: a = np.empty(0, dtype=np_int_type) if dim > 1: - a.shape = (nelem, dim) - else: - a.shape = (nelem) - return a + return np.reshape(a, (nelem, dim)) + + return np.reshape(a, nelem) return None # ------------------------------------------------------------------------- def darray(self, raw_ptr, nelem, dim=1): + """Convert ctypes pointer to an array of doubles into a corresponding numpy array + + This will cast the raw pointer into a 1-d or 2-d numpy array and set its shape + + :param raw_ptr: ctypes pointer to the array data + :type: POINTER(c_double) + :param nelem: length of the leading dimension + :type: integer + :param dim: length of the second dimension + :type: integer, optional + :return: ctypes array converted to numpy style array with proper shape + :rtype: numpy.array + """ if raw_ptr and nelem >= 0 and dim >= 0: - import numpy as np ptr = None if dim == 1: @@ -462,53 +480,54 @@ class numpy_wrapper: a = np.empty(0, c_double) if dim > 1: - a.shape = (nelem, dim) - else: - a.shape = (nelem) - return a + return np.reshape(a, (nelem, dim)) + + return np.reshape(a, nelem) return None # ------------------------------------------------------------------------- class NumPyNeighList(NeighList): - """This is a wrapper class that exposes the contents of a neighbor list. + """This is a wrapper class that exposes the contents of a neighbor list. - It can be used like a regular Python list. Each element is a tuple of: + It can be used like a regular Python list. Each element is a tuple of: - * the atom local index - * a NumPy array containing the local atom indices of its neighbors + * the atom local index + * a NumPy array containing the local atom indices of its neighbors - Internally it uses the lower-level LAMMPS C-library interface. + Internally it uses the lower-level LAMMPS C-library interface. - :param lmp: reference to instance of :py:class:`lammps` - :type lmp: lammps - :param idx: neighbor list index - :type idx: int + :param lmp: reference to instance of :py:class:`lammps` + :type lmp: lammps + :param idx: neighbor list index + :type idx: int + """ + def get(self, element): """ - def __init__(self, lmp, idx): - super(NumPyNeighList, self).__init__(lmp, idx) + Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list - def get(self, element): - """ - Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list + :return: tuple with atom local index, numpy array of neighbor local atom indices + :rtype: (int, numpy.array) + """ + iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element) + return iatom, neighbors - :return: tuple with atom local index, numpy array of neighbor local atom indices - :rtype: (int, numpy.array) - """ - iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element) - return iatom, neighbors + def find(self, iatom): + """ + Find the neighbor list for a specific (local) atom iatom. + If there is no list for iatom, None is returned. - def find(self, iatom): - """ - Find the neighbor list for a specific (local) atom iatom. - If there is no list for iatom, None is returned. + :return: numpy array of neighbor local atom indices + :rtype: numpy.array or None + """ + inum = self.size + for ii in range(inum): + idx, neighbors = self.get(ii) + if idx == iatom: + return neighbors + return None - :return: numpy array of neighbor local atom indices - :rtype: numpy.array or None - """ - inum = self.size - for ii in range(inum): - idx, neighbors = self.get(ii) - if idx == iatom: - return neighbors - return None +# Local Variables: +# fill-column: 100 +# python-indent-offset: 2 +# End: diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index bd058943c8..f19b2ce78c 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -130,10 +130,10 @@ class AtomList(object): :rtype: Atom or Atom2D """ if index not in self._loaded: - if self.dimensions == 2: - atom = Atom2D(self._pylmp, index) - else: - atom = Atom(self._pylmp, index) + if self.dimensions == 2: + atom = Atom2D(self._pylmp, index) + else: + atom = Atom(self._pylmp, index) self._loaded[index] = atom return self._loaded[index] @@ -1015,3 +1015,8 @@ class IPyLammps(PyLammps): """ from IPython.display import HTML return HTML("") + +# Local Variables: +# fill-column: 100 +# python-indent-offset: 2 +# End: diff --git a/src/.gitignore b/src/.gitignore index c39dfbdfeb..78815ef111 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -109,6 +109,32 @@ /pair_pace_extrapolation.cpp /pair_pace_extrapolation.h +/atom_vec_apip.cpp +/atom_vec_apip.h +/fix_lambda_apip.cpp +/fix_lambda_apip.h +/fix_lambda_thermostat_apip.cpp +/fix_lambda_thermostat_apip.h +/pair_lambda_input_apip.cpp +/pair_lambda_input_apip.h +/pair_lambda_input_csp_apip.cpp +/pair_lambda_input_csp_apip.h +/pair_eam_fs_apip.cpp +/pair_eam_fs_apip.h +/pair_eam_apip.cpp +/pair_eam_apip.h +/pair_lambda_zone_apip.cpp +/pair_lambda_zone_apip.h +/pair_pace_apip.cpp +/pair_pace_apip.h +/pair_pace_precise_apip.cpp +/pair_pace_precise_apip.h +/pair_pace_fast_apip.cpp +/pair_pace_fast_apip.h +/fix_atom_weight_apip.cpp +/fix_atom_weight_apip.h + + /pair_pod.cpp /pair_pod.h /eapod.cpp @@ -1601,6 +1627,8 @@ /compute_pressure_alchemy.h /atom_vec_smd.cpp /atom_vec_smd.h +/bosonic_exchange.cpp +/bosonic_exchange.h /compute_saed.cpp /compute_saed.h /compute_saed_consts.h @@ -1657,6 +1685,8 @@ /fix_atom_swap.h /fix_ave_spatial_sphere.cpp /fix_ave_spatial_sphere.h +/fix_ave_momentum.cpp +/fix_ave_momentum.h /fix_drude.cpp /fix_drude.h /fix_drude_transform.cpp diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp index c4a9ed81a0..a4f0e4493e 100644 --- a/src/AMOEBA/amoeba_file.cpp +++ b/src/AMOEBA/amoeba_file.cpp @@ -518,32 +518,32 @@ void PairAmoeba::read_keyfile(char *filename) } else if (keyword == "pme-order") { if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid"); - bseorder = utils::numeric(FLERR, words[1], false, lmp); + bseorder = utils::inumeric(FLERR, words[1], false, lmp); } else if (keyword == "ppme-order") { if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid"); - bsporder = utils::numeric(FLERR, words[1], false, lmp); + bsporder = utils::inumeric(FLERR, words[1], false, lmp); } else if (keyword == "dpme-order") { if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid"); - bsdorder = utils::numeric(FLERR, words[1], false, lmp); + bsdorder = utils::inumeric(FLERR, words[1], false, lmp); } else if (keyword == "pme-grid") { if (nwords != 2 && nwords != 4) error->all(FLERR, "AMOEBA keyfile line is invalid"); if (nwords == 2) - nefft1 = nefft2 = nefft3 = utils::numeric(FLERR, words[1], false, lmp); + nefft1 = nefft2 = nefft3 = utils::inumeric(FLERR, words[1], false, lmp); else { - nefft1 = utils::numeric(FLERR, words[1], false, lmp); - nefft2 = utils::numeric(FLERR, words[2], false, lmp); - nefft3 = utils::numeric(FLERR, words[3], false, lmp); + nefft1 = utils::inumeric(FLERR, words[1], false, lmp); + nefft2 = utils::inumeric(FLERR, words[2], false, lmp); + nefft3 = utils::inumeric(FLERR, words[3], false, lmp); } pmegrid_key = 1; } else if (keyword == "dpme-grid") { if (nwords != 2 && nwords != 4) error->all(FLERR, "AMOEBA keyfile line is invalid"); if (nwords == 2) - ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR, words[1], false, lmp); + ndfft1 = ndfft2 = ndfft3 = utils::inumeric(FLERR, words[1], false, lmp); else { - ndfft1 = utils::numeric(FLERR, words[1], false, lmp); - ndfft2 = utils::numeric(FLERR, words[2], false, lmp); - ndfft3 = utils::numeric(FLERR, words[3], false, lmp); + ndfft1 = utils::inumeric(FLERR, words[1], false, lmp); + ndfft2 = utils::inumeric(FLERR, words[2], false, lmp); + ndfft3 = utils::inumeric(FLERR, words[3], false, lmp); } dpmegrid_key = 1; @@ -635,7 +635,7 @@ void PairAmoeba::read_keyfile(char *filename) // close key file - if (me == 0) fclose(fptr); + if (me == 0) (void) fclose(fptr); // cutoff resets for long-range interactions diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp index 68235dfe26..0cf2a41590 100644 --- a/src/AMOEBA/amoeba_multipole.cpp +++ b/src/AMOEBA/amoeba_multipole.cpp @@ -905,28 +905,16 @@ void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak, dmpi[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + dampi4/30.0)*expi; dmpi[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 4.0*dampi4/105.0 + dampi5/210.0)*expi; + + // valence-valence charge penetration damping for Gordon f1 + if (diff < eps) { dmpk[0] = dmpi[0]; dmpk[2] = dmpi[2]; dmpk[4] = dmpi[4]; dmpk[6] = dmpi[6]; dmpk[8] = dmpi[8]; - } else { - dampk2 = dampk * dampk; - dampk3 = dampk * dampk2; - dampk4 = dampk2 * dampk2; - dampk5 = dampk2 * dampk3; - dmpk[0] = 1.0 - (1.0 + 0.5*dampk)*expk; - dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk; - dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk; - dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk; - dmpk[8] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + - 4.0*dampk4/105.0 + dampk5/210.0)*expk; - } - // valence-valence charge penetration damping for Gordon f1 - - if (diff < eps) { dampi6 = dampi3 * dampi3; dampi7 = dampi3 * dampi4; dmpik[0] = 1.0 - (1.0 + 11.0*dampi/16.0 + 3.0*dampi2/16.0 + @@ -948,12 +936,23 @@ void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak, } } else { + dampk2 = dampk * dampk; + dampk3 = dampk * dampk2; + dampk4 = dampk2 * dampk2; + dampk5 = dampk2 * dampk3; + dmpk[0] = 1.0 - (1.0 + 0.5*dampk)*expk; + dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk; + dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk; + dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk; + dmpk[8] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + + 4.0*dampk4/105.0 + dampk5/210.0)*expk; alphai2 = alphai * alphai; alphak2 = alphak * alphak; termi = alphak2 / (alphak2-alphai2); termk = alphai2 / (alphai2-alphak2); termi2 = termi * termi; termk2 = termk * termk; + dmpik[0] = 1.0 - termi2*(1.0 + 2.0*termk + 0.5*dampi)*expi - termk2*(1.0 + 2.0*termi + 0.5*dampk)*expk; dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi - diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp index 3c51426beb..dc546076b1 100644 --- a/src/AMOEBA/amoeba_polar.cpp +++ b/src/AMOEBA/amoeba_polar.cpp @@ -1376,10 +1376,10 @@ void PairAmoeba::polar_kspace() expterm = 0.0; if (term > -50.0 && hsq != 0.0) { denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k]; - if (hsq) expterm = exp(term) / denom; + if (denom != 0.0) expterm = exp(term) / denom; struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1]; eterm = 0.5 * felec * expterm * struc2; - vterm = (2.0/hsq) * (1.0-term) * eterm; + vterm = (hsq != 0) ? (2.0/hsq) * (1.0-term) * eterm : 0.0; vxx -= h1*h1*vterm - eterm; vyy -= h2*h2*vterm - eterm; vzz -= h3*h3*vterm - eterm; diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp index 9e2decd5c9..23bd88404b 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp @@ -112,7 +112,7 @@ FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) : // register with Atom class nmax_previous = 0; - grow_arrays(atom->nmax); + FixAmoebaBiTorsion::grow_arrays(atom->nmax); atom->add_callback(Atom::GROW); atom->add_callback(Atom::RESTART); @@ -730,22 +730,22 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file) FILE *fp = nullptr; if (me == 0) { - fp = utils::open_potential(bitorsion_file,lmp,nullptr); + fp = utils::open_potential(bitorsion_file, lmp, nullptr); if (fp == nullptr) - error->one(FLERR,"Cannot open fix amoeba/bitorsion file {}: {}", + error->one(FLERR, Error::NOLASTLINE, "Cannot open fix amoeba/bitorsion file {}: {}", bitorsion_file, utils::getsyserror()); - eof = fgets(line,MAXLINE,fp); - eof = fgets(line,MAXLINE,fp); + (void) fgets(line,MAXLINE,fp); + (void) fgets(line,MAXLINE,fp); eof = fgets(line,MAXLINE,fp); if (eof == nullptr) - error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file"); + error->one(FLERR, Error::NOLASTLINE, "Unexpected end of fix amoeba/bitorsion file"); sscanf(line,"%d",&nbitypes); } MPI_Bcast(&nbitypes,1,MPI_INT,0,world); - if (nbitypes == 0) error->all(FLERR,"Fix amoeba/bitorsion file has no types"); + if (nbitypes == 0) error->all(FLERR, Error::NOLASTLINE, "Fix amoeba/bitorsion file has no types"); // allocate data structs // type index ranges from 1 to Nbitypes, so allocate one larger @@ -763,10 +763,10 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file) for (int itype = 1; itype <= nbitypes; itype++) { if (me == 0) { - eof = fgets(line,MAXLINE,fp); + (void) fgets(line,MAXLINE,fp); eof = fgets(line,MAXLINE,fp); if (eof == nullptr) - error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file"); + error->one(FLERR, Error::NOLASTLINE, "Unexpected end of fix amoeba/bitorsion file"); sscanf(line,"%d %d %d",&tmp,&nx,&ny); } diff --git a/src/APIP/Install.sh b/src/APIP/Install.sh new file mode 100644 index 0000000000..78fe1eb0d5 --- /dev/null +++ b/src/APIP/Install.sh @@ -0,0 +1,40 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# some styles in APIP have depend on the ML-PACE package + +if (test $1 = 1) then + if (test ! -e ../pair_pace.cpp) then + echo "Must install ML-PACE package with APIP package" + exit 1 + fi +fi + +for file in *.cpp *.h; do + action ${file} +done diff --git a/src/APIP/README b/src/APIP/README new file mode 100644 index 0000000000..c8fa19b69c --- /dev/null +++ b/src/APIP/README @@ -0,0 +1,8 @@ +The APIP package is based on the paper: + +David Immel, Ralf Drautz, Godehard Sutmann; Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877 + +Example of how to use an adaptive-precision potential is provided in examples/PACKAGES/APIP . + +The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package. +The installation of lib/pace is described in src/ML-PACE/README . diff --git a/src/APIP/atom_vec_apip.cpp b/src/APIP/atom_vec_apip.cpp new file mode 100644 index 0000000000..d1031d8d93 --- /dev/null +++ b/src/APIP/atom_vec_apip.cpp @@ -0,0 +1,121 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "atom_vec_apip.h" + +#include "atom.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = Atom::ATOMIC; + mass_type = PER_TYPE; + forceclearflag = 1; + + atom->apip_lambda_flag = 1; + atom->apip_lambda_input_flag = 1; + atom->apip_lambda_input_ta_flag = 1; + atom->apip_lambda_const_flag = 1; + atom->apip_lambda_required_flag = 1; + atom->apip_e_fast_flag = 1; + atom->apip_e_precise_flag = 1; + atom->apip_f_const_lambda_flag = 1; + atom->apip_f_dyn_lambda_flag = 1; + + // strings with peratom variables to include in each AtomVec method + // strings cannot contain fields in corresponding AtomVec default strings + // order of fields in a string does not matter + // except: fields_data_atom & fields_data_vel must match data file + + // The full list of fields is in atom_vec.cpp + fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_comm_vel = {}; + fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_border_vel = {}; + fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const"}; + fields_create = {}; + fields_grow = { + "apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const", "apip_e_fast", + "apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory + fields_reverse = {"apip_f_const_lambda", + "apip_f_dyn_lambda"}; // communication of force after calculation + fields_data_atom = {"id", "type", "x"}; + fields_data_vel = {"id", "v"}; + + setup_fields(); +} + +/* ---------------------------------------------------------------------- + set local copies of all grow ptrs used by this class, except defaults + needed in replicate when 2 atom classes exist and it calls pack_restart() +------------------------------------------------------------------------- */ + +void AtomVecApip::grow_pointers() +{ + apip_lambda = atom->apip_lambda; + apip_lambda_required = atom->apip_lambda_required; + apip_lambda_input = atom->apip_lambda_input; + apip_lambda_input_ta = atom->apip_lambda_input_ta; + apip_lambda_const = atom->apip_lambda_const; + apip_e_fast = atom->apip_e_fast; + apip_e_precise = atom->apip_e_precise; + apip_f_const_lambda = atom->apip_f_const_lambda; + apip_f_dyn_lambda = atom->apip_f_dyn_lambda; +} + +/* ---------------------------------------------------------------------- + modify what AtomVec::data_atom() just unpacked + or initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecApip::data_atom_post(int ilocal) +{ + apip_lambda[ilocal] = 0; + apip_lambda_const[ilocal] = 0; + apip_lambda_required[ilocal] = ApipLambdaRequired::UNKNOWN; + apip_lambda_input[ilocal] = 0; + apip_lambda_input_ta[ilocal] = 0; + apip_e_fast[ilocal] = 0; + apip_e_precise[ilocal] = 0; + apip_f_const_lambda[ilocal][0] = 0; + apip_f_const_lambda[ilocal][1] = 0; + apip_f_const_lambda[ilocal][2] = 0; + apip_f_dyn_lambda[ilocal][0] = 0; + apip_f_dyn_lambda[ilocal][1] = 0; + apip_f_dyn_lambda[ilocal][2] = 0; +} + +/* ---------------------------------------------------------------------- + clear extra forces starting at atom n + natoms = # of atoms to clear + nbytes = natoms * sizeof(double) + requires forceclearflag = 1 to be called +------------------------------------------------------------------------- */ + +void AtomVecApip::force_clear(int n, size_t nbytes) +{ + memset(&apip_f_const_lambda[n][0], 0, 3 * nbytes); + memset(&apip_f_dyn_lambda[n][0], 0, 3 * nbytes); + memset(&apip_lambda_required[n], 0, nbytes / sizeof(double) * sizeof(int)); +} diff --git a/src/APIP/atom_vec_apip.h b/src/APIP/atom_vec_apip.h new file mode 100644 index 0000000000..50408c6de7 --- /dev/null +++ b/src/APIP/atom_vec_apip.h @@ -0,0 +1,59 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS +// clang-format off +AtomStyle(apip,AtomVecApip); +// clang-format on +#else + +#ifndef LMP_ATOM_VEC_APIP_H +#define LMP_ATOM_VEC_APIP_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecApip : public AtomVec { + public: + AtomVecApip(class LAMMPS *); + + void grow_pointers() override; + + void force_clear(int, size_t) override; + void data_atom_post(int) override; + + protected: + double *apip_lambda, *apip_lambda_input, *apip_lambda_const, *apip_lambda_input_ta, *apip_e_fast, + *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda; + int *apip_lambda_required; +}; + +#ifndef LMP_ATOM_APIP_LAMBDA_REQUIRED +#define LMP_ATOM_APIP_LAMBDA_REQUIRED +namespace ApipLambdaRequired { + + enum { + UNKNOWN = 0, + SIMPLE = 1 << 0, + NO_SIMPLE = 1 << 1, + COMPLEX = 1 << 2, + NO_COMPLEX = 1 << 3, + }; +} // namespace ApipLambdaRequired +#endif + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/fix_atom_weight_apip.cpp b/src/APIP/fix_atom_weight_apip.cpp new file mode 100644 index 0000000000..b42297e567 --- /dev/null +++ b/src/APIP/fix_atom_weight_apip.cpp @@ -0,0 +1,551 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "fix_atom_weight_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" +#include "comm.h" +#include "error.h" +#include "fix_store_atom.h" +#include "force.h" +#include "group.h" +#include "modify.h" +#include "pair.h" +#include "timer.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +FixAtomWeightAPIP::FixAtomWeightAPIP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), time_simple_extract_name(nullptr), time_complex_extract_name(nullptr), + time_group_extract_name(nullptr), time_lambda_extract_name(nullptr), time_group_name(nullptr), + fixstore(nullptr), ap_timer(nullptr), fix_lambda(nullptr) +{ + if (narg < 9) error->all(FLERR, "Illegal fix balance command"); + + ap_timer = new APIPtimer(lmp); + + // set defaults + time_simple_atom = time_complex_atom = time_group_atom = time_lambda_atom = -1; + n_simple = n_complex = n_group = n_lambda = 0; + nevery = -1; + rescale_work = true; + + peratom_flag = 1; + size_peratom_cols = 0; // vector + + time_group_i = -1; + time_group_bit = 0; + + vector_flag = 1; + size_vector = 4; + extvector = 0; + + for (int i = 0; i < size_vector; i++) avg_time_atom[i] = 0; + + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + + if (strcmp(arg[4], "eam") == 0) { + time_simple_extract_name = utils::strdup("eam/apip:time_per_atom"); + } else if (strcmp(arg[4], "ace") == 0) { + time_simple_extract_name = utils::strdup("pace/fast/apip:time_per_atom"); + } else { + time_simple_atom = utils::numeric(FLERR, arg[4], false, lmp); + avg_time_atom[0] = time_simple_atom; + } + + if (strcmp(arg[5], "ace") == 0) { + time_complex_extract_name = utils::strdup("pace/apip:time_per_atom"); + } else { + time_complex_atom = utils::numeric(FLERR, arg[5], false, lmp); + avg_time_atom[1] = time_complex_atom; + } + + if (strcmp(arg[6], "lambda/input") == 0) { + time_group_extract_name = utils::strdup("lambda/input/apip:time_per_atom"); + } else { + time_group_atom = utils::numeric(FLERR, arg[6], false, lmp); + avg_time_atom[2] = time_group_atom; + } + + if (strcmp(arg[7], "lambda/zone") == 0) { + time_lambda_extract_name = utils::strdup("lambda/zone/apip:time_per_atom"); + } else { + time_lambda_atom = utils::numeric(FLERR, arg[7], false, lmp); + avg_time_atom[3] = time_lambda_atom; + } + + // read name of group + time_group_name = utils::strdup(arg[8]); + time_group_i = group->find(time_group_name); + if (time_group_i == -1) + error->all(FLERR, "atom_weight/apip: group {} does not exist", time_group_name); + time_group_bit = group->bitmask[time_group_i]; + + // parse remaining arguments + for (int iarg = 9; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "no_rescale") == 0) { + rescale_work = false; + } else { + error->all(FLERR, "atom_weight/apip: unknown argument {}", arg[iarg]); + } + } + + // check arguments + if (nevery < 1) error->all(FLERR, "atom_weight/apip: nevery > 0 required"); + if (!atom->apip_lambda_required_flag) + error->all(FLERR, "atom_weight/apip: atomic style with lambda_required required"); + + if (time_simple_extract_name || time_complex_extract_name || time_group_extract_name || + time_lambda_extract_name) { + if (force->pair == nullptr) + error->all(FLERR, "atom_weight/apip: extract requires a defined pair style"); + } + + int useless_dim = -1; + if (time_simple_extract_name) { + if (force->pair->extract(time_simple_extract_name, useless_dim) == nullptr) + error->all(FLERR, "atom_weight/apip: simple time cannot be extracted with {} from {}", + time_simple_extract_name, force->pair_style); + } else { + if (time_simple_atom < 0) + error->all(FLERR, "atom_weight/apip: time_simple_atom needs to be non-negative instead of {}", + time_simple_atom); + } + + if (time_complex_extract_name) { + if (force->pair->extract(time_complex_extract_name, useless_dim) == nullptr) + error->all(FLERR, "atom_weight/apip: complex time cannot be extracted with {} from {}", + time_complex_extract_name, force->pair_style); + } else { + if (time_complex_atom < 0) + error->all(FLERR, + "atom_weight/apip: time_complex_atom needs to be non-negative instead of {}", + time_complex_atom); + } + + if (time_group_extract_name) { + if (force->pair->extract(time_group_extract_name, useless_dim) == nullptr) + error->all(FLERR, "atom_weight/apip: group time cannot be extracted with {} from {}", + time_group_extract_name, force->pair_style); + } else { + if (time_group_atom < 0) + error->all(FLERR, "atom_weight/apip: time_group_atom needs to be non-negative instead of {}", + time_group_atom); + } + + if (time_lambda_extract_name) { + if (force->pair->extract(time_lambda_extract_name, useless_dim) == nullptr) + error->all(FLERR, "atom_weight/apip: lambda time cannot be extracted with {} from {}", + time_lambda_extract_name, force->pair_style); + } else { + if (time_lambda_atom < 0) + error->all(FLERR, "atom_weight/apip: time_lambda_atom needs to be non-negative instead of {}", + time_lambda_atom); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "atomic load lambda:\n"); + if (time_simple_extract_name) + utils::logmesg(lmp, "\tfast potential: extract {}\n", time_simple_extract_name); + else + utils::logmesg(lmp, "\tfast potential: const {}\n", time_simple_atom); + if (time_complex_extract_name) + utils::logmesg(lmp, "\tprecise potential: extract {}\n", time_complex_extract_name); + else + utils::logmesg(lmp, "\tprecise potential: const {}\n", time_complex_atom); + if (time_group_extract_name) + utils::logmesg(lmp, "\tlambda_input: extract {}\n", time_group_extract_name); + else + utils::logmesg(lmp, "\tlambda_input: const {}\n", time_group_atom); + if (time_lambda_extract_name) + utils::logmesg(lmp, "\tlambda: extract {}\n", time_lambda_extract_name); + else + utils::logmesg(lmp, "\tlambda: const {}\n", time_lambda_atom); + } + + global_freq = nevery; + peratom_freq = nevery; +} + +/** + * Deconstructor. Delete allocated memory. + */ + +FixAtomWeightAPIP::~FixAtomWeightAPIP() +{ + delete ap_timer; + delete[] time_simple_extract_name; + delete[] time_complex_extract_name; + delete[] time_lambda_extract_name; + delete[] time_group_extract_name; + delete[] time_group_name; + + // check nfix in case all fixes have already been deleted + if (fixstore && modify->nfix) modify->delete_fix(fixstore->id); + fixstore = nullptr; +} + +/** + * allocate per-particle weight storage via FixStoreAtom + * fix could already be allocated if fix balance is re-specified + */ + +void FixAtomWeightAPIP::post_constructor() +{ + std::string cmd; + cmd = id; + cmd += "LAMBDA_WEIGHT"; + fixstore = dynamic_cast(modify->get_fix_by_id(cmd)); + if (!fixstore) + fixstore = dynamic_cast(modify->add_fix(cmd + " all STORE/ATOM 1 0 0 1")); + + // do not carry weights with atoms during normal atom migration + fixstore->disable = 1; + vector_atom = fixstore->vstore; +} + +/** + * For lammps. + * @return mask + */ + +int FixAtomWeightAPIP::setmask() +{ + int mask = 0; + mask |= PRE_EXCHANGE; + mask |= PRE_FORCE; // for setup_pre_force only + mask |= END_OF_STEP; + return mask; +} + +/** + * Initialise calculated variables and setup timer objects. + */ + +void FixAtomWeightAPIP::init() +{ + int counter = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "atom_weight/apip") == 0) counter++; + } + if (counter > 1) error->all(FLERR, "More than one atom_weight/apip fix"); + + // get ptr to fix lambda + counter = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda/apip") == 0) { + fix_lambda = modify->fix[i]; + counter++; + } + } + if (counter > 1) error->all(FLERR, "More than one fix lambda"); + if (counter == 0 && (time_lambda_extract_name || time_lambda_atom > 0)) + error->all(FLERR, "fix lambda required to approximate weight of pair style lambda/zone"); + + // This fix is evaluated in pre_exchange, but needs to be evaluated before load-balancing fixes. + for (auto ifix : modify->get_fix_list()) { + if (strcmp(id, ifix->id) == 0) { + // The remaining fixes are called after fix atom_load_lambda and ,thus, are not of interest. + break; + } else if (ifix->box_change == BOX_CHANGE_DOMAIN) { + error->all(FLERR, "atom_weight/apip: fix {} should come after fix {}", ifix->id, id); + } + } + + // check that group for time_group has not been deleted + if (time_group_name) { + time_group_i = group->find(time_group_name); + if (time_group_i == -1) + error->all(FLERR, "atom_weight/apip: group {} does not exist", time_group_name); + time_group_bit = group->bitmask[time_group_i]; + } + + ap_timer->init(); + + last_calc = -1; +} + +/** + * Set 1 as initial weight as no forces have been calculated yet. + */ + +void FixAtomWeightAPIP::setup_pre_exchange() +{ + // fix balance rebalances in setup_pre_exchange. + // setup_pre_exchange is called prior to force-calculations. + // Thus, there are no measured times yet. + // Fix balance with weight time 1.0 uses 1.0 as weight for each atom. + int i, nlocal; + double *weight; + + nlocal = atom->nlocal; + + weight = fixstore->vstore; + for (i = 0; i < nlocal; i++) weight[i] = 1; + + // store pointer to weight for lammps + vector_atom = fixstore->vstore; + // fix balance can move particles and the weight information is required + // at the end of the step for the dump output. + // Thus, weights need to migrate with atoms. + fixstore->disable = 0; +} + +/** + * Initial atom migration is done. + * The atoms do not need to migrate with atoms any more. + */ + +void FixAtomWeightAPIP::setup_pre_force(int /*vflag*/) +{ + fixstore->disable = 1; + // Atoms are with their weights now. + // -> update vector_atom + vector_atom = fixstore->vstore; +} + +/** + * Compute weight of particles for load balancing. + */ + +void FixAtomWeightAPIP::pre_exchange() +{ + if (update->ntimestep % peratom_freq != 0) { return; } + + calc_work_per_particle(); +} + +/** + * Update output pointer for output. + */ + +void FixAtomWeightAPIP::end_of_step() +{ + if (update->ntimestep % peratom_freq != 0) { return; } + + // The work is not calculated twice. + // Call a second time as pre_exchange is not called when there is no exchange. + calc_work_per_particle(); + + // weights should not migrate with atoms + fixstore->disable = 1; + vector_atom = fixstore->vstore; +} + +/** + * Calculate the work for a simple/complex atom. + * Times and number of atoms are extracted from pair styles. + * @note updates particle number and time variables of this class. + */ + +void FixAtomWeightAPIP::calc_work_per_particle() +{ + // calculating twice would destroy time measurements + if (update->ntimestep == last_calc) { return; } + last_calc = update->ntimestep; + + char *extract_name[4] = {time_simple_extract_name, time_complex_extract_name, + time_group_extract_name, time_lambda_extract_name}; + double *time_pa_ptr[4] = {&time_simple_atom, &time_complex_atom, &time_group_atom, + &time_lambda_atom}; + + double buffer[8]; + int useless_dim = -1; + + // extract times per atom from pair styles if required + + int counter = 0; + for (int i = 0; i < 4; i++) { + if (extract_name[i]) { + // get time per atom + *(time_pa_ptr[i]) = *((double *) force->pair->extract(extract_name[i], useless_dim)); + // save time per atom to buffer + if (*(time_pa_ptr[i]) < 0) { + // no calculations + buffer[counter] = buffer[counter + 1] = 0; + } else { + // save time per calculation + buffer[counter] = *(time_pa_ptr[i]); + buffer[counter + 1] = 1; + } + counter += 2; + } + } + + if (counter) { + // do not use averaged values for all processors since they depend on the number of neighbours + // (which can vary, e.g. at a surface + // -> only use global value if there is no local one + + MPI_Allreduce(MPI_IN_PLACE, buffer, counter, MPI_DOUBLE, MPI_SUM, world); + + for (int i = 3; i >= 0; i--) { + if (extract_name[i]) { + // calculate average over all processors + avg_time_atom[i] = buffer[counter - 1] > 0 ? buffer[counter - 2] / buffer[counter - 1] : 0; + // use average if there is no local value + if (*(time_pa_ptr[i]) < 0) *(time_pa_ptr[i]) = avg_time_atom[i]; + counter -= 2; + } + } + } + + //set weight for each particle + + double work_atom, *weight, **lambda_input_history; + int dim, *mask, *lambda_required; + + weight = fixstore->vstore; + mask = atom->mask; + lambda_required = atom->apip_lambda_required; + + int nlocal = atom->nlocal; + // assume a homogeneous time per simple and complex particle + n_simple = n_complex = 0; + for (int i = 0; i < nlocal; i++) { + work_atom = 0; + if (lambda_required[i] & ApipLambdaRequired::SIMPLE) { + work_atom += time_simple_atom; + n_simple++; + } + if (lambda_required[i] & ApipLambdaRequired::COMPLEX) { + work_atom += time_complex_atom; + n_complex++; + } + weight[i] = work_atom; + } + + n_group = 0; + if (time_group_atom > 0) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & time_group_bit) { + weight[i] += time_group_atom; + n_group++; + } + } + } + + n_lambda = 0; + if (time_lambda_atom > 0) { + // get lambda(time averaged lambda input) + lambda_input_history = (double **) fix_lambda->extract("fix_lambda:lambda_input_history", dim); + const int histlen_lambda_input = + *((int *) fix_lambda->extract("fix_lambda:lambda_input_history_len", dim)); + if (lambda_input_history == nullptr || histlen_lambda_input < 1) + error->all(FLERR, "atom_weight/apip: extracting fix_lambda:lambda_input_history failed"); + + for (int i = 0; i < nlocal; i++) { + if (lambda_input_history[i][histlen_lambda_input + 1] != 1) { + weight[i] += time_lambda_atom; + n_lambda++; + } + } + } + + if (rescale_work) { + // calculate sum of vector work + double work_atoms = 0; + for (int i = 0; i < nlocal; i++) work_atoms += weight[i]; + // calculate rescale factor + double rescale_factor = ap_timer->get_work() / work_atoms; + // apply rescale factor + for (int i = 0; i < nlocal; i++) weight[i] *= rescale_factor; + } + + // store pointer to weight for lammps + vector_atom = fixstore->vstore; + // weights need to migrate with atoms + fixstore->disable = 0; +} + +/** + * Provide average compute times for the output. + * 1st: time per simple atom + * 2nd: time per complex atom + * 3rd: time per lambda_input calculation + * 4th: time per lambda calculation + */ + +double FixAtomWeightAPIP::compute_vector(int i) +{ + if (i < size_vector) return avg_time_atom[i]; + return 0; +} + +/** + * Set everything to zero. + * @param[in] lmp lammps to get the Pointers class + */ + +APIPtimer::APIPtimer(LAMMPS *lmp) : Pointers(lmp) +{ + for (int i = 0; i < 4; i++) { + time[i] = 0; + time_interval[i] = 0; + } +} + +/** + * Reset times to zero. + */ + +void APIPtimer::init() +{ + // do not use set_time(); + // lammps resets the timers to zero, but the timers are not zero at timer initialisation time + for (int i = 0; i < 4; i++) { + time[i] = 0; + time_interval[i] = 0; + } +} + +/** + * Save values of lammps timers. + * @note sets time + */ + +void APIPtimer::set_time() +{ + time[0] = timer->get_wall(Timer::PAIR); + time[1] = timer->get_wall(Timer::NEIGH); + time[2] = timer->get_wall(Timer::BOND); + time[3] = timer->get_wall(Timer::KSPACE); +} + +/** + * Get time work since last call. + * @note sets time and time_interval + * @return work + */ + +double APIPtimer::get_work() +{ + double work = 0; + // store old times + for (int i = 0; i < 4; i++) time_interval[i] = -time[i]; + set_time(); + // calculate differences to new times + for (int i = 0; i < 4; i++) { + time_interval[i] += time[i]; + work += time_interval[i]; + } + // add constant time to prevent balancing with numerically zero + // e.g. (for few atoms per processor and balancing every step) + return work + 0.1; +} diff --git a/src/APIP/fix_atom_weight_apip.h b/src/APIP/fix_atom_weight_apip.h new file mode 100644 index 0000000000..28a2ac4cbc --- /dev/null +++ b/src/APIP/fix_atom_weight_apip.h @@ -0,0 +1,106 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(atom_weight/apip,FixAtomWeightAPIP); +// clang-format on +#else + +#ifndef LMP_FIX_ATOM_WEIGHT_APIP_H +#define LMP_FIX_ATOM_WEIGHT_APIP_H + +#include "fix.h" +#include "pointers.h" + +namespace LAMMPS_NS { + +/** + * Small wrapper for the lammps timers to get time intervals. + */ + +class APIPtimer : protected Pointers { + public: + APIPtimer(class LAMMPS *); + void init(); + double get_work(); + + private: + double time[4]; ///< value of lammps timers + double time_interval[4]; ///< time interval between two calls + + void set_time(); +}; + +/** + * Fix to compute an atomic wegiht that can be used to load-balance an adaptive-precision potential. + */ + +class FixAtomWeightAPIP : public Fix { + public: + FixAtomWeightAPIP(class LAMMPS *, int, char **); + ~FixAtomWeightAPIP() override; + int setmask() override; + void post_constructor() override; + void init() override; + void end_of_step() override; + void pre_exchange() override; + void setup_pre_exchange() override; + void setup_pre_force(int) override; + double compute_vector(int) override; + + private: + bigint last_calc; ///< last timestep in which weights were calculated + + // user set variables + + // clang-format off + bool rescale_work; ///< rescale total work of all atoms according to our model to the measured total work + char * time_simple_extract_name; ///< argument for pair->extract to get the simple per_atom_time + char * time_complex_extract_name; ///< argument for pair->extract to get the complex per_atom_time + char * time_group_extract_name; ///< argument for pair->extract to get the time independent of lambda + char * time_lambda_extract_name; ///< argument for pair->extract to get the time for lambda max calculation + char * time_group_name; ///< name of group corresponding to time_group_extract_name + int time_group_i; ///< id of group corresponding to time_group_extract_name + int time_group_bit; ///< groupbit corresponding to time_group_extract_name + // clang-format on + + // calculated variables + + double time_simple_atom; ///< time per particle of simple pair style + double time_complex_atom; ///< time per particle of precise pair style + double time_group_atom; ///< time per particle independent of lambda + double time_lambda_atom; ///< time per atom with non-simple lambda_own + int n_simple; ///< number of simple particles before load balancing z + int n_complex; ///< number of complex particles before load balancing z + int n_group; ///< number of group particles before load balancing z + int n_lambda; ///< numebr of own_complex particles before load balancing z + + double avg_time_atom[4]; ///< global average of per atom times per type + + // class pointers + + class FixStoreAtom *fixstore; ///< per-atom weights are stored in FixStore + class APIPtimer *ap_timer; ///< wrapper for lammps timers + class Fix *fix_lambda; ///< ptr to fix_lambda to extract information + + void calc_work_per_particle(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/fix_lambda_apip.cpp b/src/APIP/fix_lambda_apip.cpp new file mode 100644 index 0000000000..0fa7255eef --- /dev/null +++ b/src/APIP/fix_lambda_apip.cpp @@ -0,0 +1,783 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "fix_lambda_apip.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "fix_store_atom.h" +#include "force.h" +#include "group.h" +#include "memory.h" +#include "modify.h" +#include "pair.h" +#include "pair_lambda_input_apip.h" +#include "pair_lambda_zone_apip.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +static const char cite_fix_lambda_c[] = + "fix lambda command: doi.org/10.1063/5.0245877\n\n" + "@Article{Immel25,\n" + " author = {Immel, David and Drautz, Ralf and Sutmann, Godehard},\n" + " title = {Adaptive-precision potentials for large-scale atomistic simulations},\n" + " journal = {The Journal of Chemical Physics},\n" + " volume = {162},\n" + " number = {11},\n" + " pages = {114119},\n" + " year = {2025}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixLambdaAPIP::FixLambdaAPIP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), pair_lambda_input(nullptr), pair_lambda_zone(nullptr), fixstore(nullptr), + fixstore2(nullptr), group_name_simple(nullptr), group_name_complex(nullptr), + group_name_ignore_lambda_input(nullptr), peratom_stats(nullptr) +{ + if (lmp->citeme) lmp->citeme->add(cite_fix_lambda_c); + + // set defaults + threshold_lo = threshold_hi = threshold_width = -1; + cut_lo = 4.0; + cut_hi = 12.0; + lambda_non_group = 1; // simple + history_last = history2_last = -1; + history_length = history2_length = 100; + history_used = history2_used = 0; + min_delta_lambda = 0; + + group_bit_simple = group_bit_complex = group_bit_ignore_lambda_input = 0; + + // output + peratom_flag = 0; + peratom_freq = -1; // default from fix.cpp + dump_history_flag = false; + size_peratom_cols = 5; + invoked_history_update = invoked_history2_update = -1; + + if (narg < 4) error->all(FLERR, "fix lambda requires two arguments"); + threshold_lo = utils::numeric(FLERR, arg[3], false, lmp); + threshold_hi = utils::numeric(FLERR, arg[4], false, lmp); + threshold_width = threshold_hi - threshold_lo; + + // parse remaining arguments + for (int iarg = 5; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "time_averaged_zone") == 0) { + if (iarg + 4 >= narg) + error->all(FLERR, "fix lambda: time_averaged_zone requires four arguments"); + cut_lo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + cut_hi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + history_length = utils::inumeric(FLERR, arg[iarg + 3], false, lmp); + history2_length = utils::inumeric(FLERR, arg[iarg + 4], false, lmp); + iarg += 4; + } else if (strcmp(arg[iarg], "min_delta_lambda") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "fix lambda: min_delta_lambda requires one argument"); + min_delta_lambda = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 1; + } else if (strcmp(arg[iarg], "lambda_non_group") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "fix lambda: lambda_non_group requires an argument"); + if (strcmp(arg[iarg + 1], "precise") == 0) { + lambda_non_group = 0; + } else if (strcmp(arg[iarg + 1], "fast") == 0) { + lambda_non_group = 1; + } else { + lambda_non_group = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + if (lambda_non_group < 0 || lambda_non_group > 1) + error->all(FLERR, "fix lambda: Illegal value of lambda_non_group"); + } + iarg++; + } else if (strcmp(arg[iarg], "store_atomic_stats") == 0) { + peratom_flag = 1; + } else if (strcmp(arg[iarg], "dump_atomic_history") == 0) { + peratom_flag = 1; + dump_history_flag = true; + } else if (strcmp(arg[iarg], "group_fast") == 0) { + // read name of group + group_name_simple = utils::strdup(arg[iarg + 1]); + int tmp = group->find(group_name_simple); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_simple); + group_bit_simple = group->bitmask[tmp]; + iarg++; + } else if (strcmp(arg[iarg], "group_precise") == 0) { + // read name of group + group_name_complex = utils::strdup(arg[iarg + 1]); + int tmp = group->find(group_name_complex); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_complex); + group_bit_complex = group->bitmask[tmp]; + iarg++; + } else if (strcmp(arg[iarg], "group_ignore_lambda_input") == 0) { + // read name of group + group_name_ignore_lambda_input = utils::strdup(arg[iarg + 1]); + int tmp = group->find(group_name_ignore_lambda_input); + if (tmp == -1) + error->all(FLERR, "fix lambda: group {} does not exist", group_name_ignore_lambda_input); + group_bit_ignore_lambda_input = group->bitmask[tmp]; + iarg++; + } else + error->all(FLERR, "fix lambda: unknown argument {}", arg[iarg]); + } + cut_hi_sq = cut_hi * cut_hi; + cut_width = cut_hi - cut_lo; + + // verify arguments + if (threshold_lo > threshold_hi || threshold_lo < 0) + error->all(FLERR, "fix lambda: Illegal or missing threshold values"); + if (min_delta_lambda < 0) + error->all(FLERR, "fix lambda: min_delta_lambda >= 0 required instead of {}", min_delta_lambda); + + if (cut_lo < 0 || cut_hi < cut_lo) error->all(FLERR, "fix lambda: Illegal cutoff values"); + if (history_length < 2 || history2_length < 2) + error->all(FLERR, "fix lambda: history_length > 1 required"); + + if (comm->me == 0 && ((group_bit_simple != 0) || (group_bit_complex != 0)) && + group_bit_ignore_lambda_input == 0) + error->warning(FLERR, + "group_ignore_lambda_input should be used to prevent the calculation of " + "lambda_input for atoms that are in the groups group_fast and group_precise."); + + if (!atom->apip_lambda_const_flag) { + error->all(FLERR, "fix lambda requires atomic style with lambda_const."); + } + if (!atom->apip_lambda_flag) { + error->all(FLERR, "fix lambda requires atomic style with lambda."); + } + if (!atom->apip_lambda_input_flag) { + error->all(FLERR, "fix lambda requires atomic style with lambda_input."); + } + + comm_forward = 2; // up to two doubles per atom + comm_forward_flag = FORWARD_TA; + + restart_global = 1; + + if (peratom_flag) { + + if (dump_history_flag) size_peratom_cols += history_length + history2_length + 2; + + peratom_freq = 1; + // zero the array since dump may access it on timestep 0 + // zero the array since a variable may access it before first run + + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda:peratom_stats"); + array_atom = peratom_stats; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < size_peratom_cols; j++) peratom_stats[i][j] = 0; + } +} + +/* ---------------------------------------------------------------------- + modify cutoff setings +------------------------------------------------------------------------- */ + +int FixLambdaAPIP::modify_param(int narg, char **arg) +{ + if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify lambda/apip", error); + + cut_lo = utils::numeric(FLERR, arg[0], false, lmp); + cut_hi = utils::numeric(FLERR, arg[1], false, lmp); + cut_hi_sq = cut_hi * cut_hi; + cut_width = cut_hi - cut_lo; + + if (cut_lo < 0 || cut_hi < cut_lo) error->all(FLERR, "fix lambda/apip: Illegal cutoff values"); + + if (force->pair->cutforce < cut_hi) + error->all(FLERR, "fix lambda: cutoff of potential smaller than cutoff of switching region"); + + return 2; +} + +/* ---------------------------------------------------------------------- */ + +FixLambdaAPIP::~FixLambdaAPIP() +{ + // check nfix in case all fixes have already been deleted + if (fixstore && modify->nfix) modify->delete_fix(fixstore->id); + if (fixstore2 && modify->nfix) modify->delete_fix(fixstore2->id); + fixstore = fixstore2 = nullptr; + + memory->destroy(peratom_stats); + + delete[] group_name_simple; + delete[] group_name_complex; + delete[] group_name_ignore_lambda_input; +} + +/* ---------------------------------------------------------------------- */ + +int FixLambdaAPIP::setmask() +{ + int mask = 0; + mask |= POST_INTEGRATE; + mask |= PRE_FORCE; // for setup_pre_force only + if (peratom_flag) mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaAPIP::init() +{ + if (force->pair == nullptr) error->all(FLERR, "Fix lambda requires a pair style be defined"); + + // only one fix lambda + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda/apip") == 0) count++; + } + if (count > 1) error->all(FLERR, "More than one fix lambda."); + + // warn if there is no fix lambda_thermostat/apip + if (comm->me == 0 && modify->get_fix_by_style("lambda_thermostat/apip").size() == 0) + error->warning(FLERR, + "The energy is not conserved when lambda changes as fix lambda_thermostat/apip " + "is not used."); + + Pair *pair_tmp; + // lambda_input + pair_tmp = force->pair_match("lambda/input/", 0); + if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda_input`"); + pair_lambda_input = (PairLambdaInputAPIP *) pair_tmp; + // lambda/zone + pair_tmp = force->pair_match("lambda/zone/apip", 1); + if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda`"); + pair_lambda_zone = (PairLambdaZoneAPIP *) pair_tmp; + + if (force->pair->cutforce < cut_hi) + error->all(FLERR, "fix lambda: cutoff of potential smaller than cutoff of switching region"); + + if (strcmp(atom->atom_style, "apip")) error->all(FLERR, "fix lambda requires atom style apip"); + + // check that groups have not been deleted + if (group_name_simple) { + int tmp = group->find(group_name_simple); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_simple); + group_bit_simple = group->bitmask[tmp]; + } + if (group_name_complex) { + int tmp = group->find(group_name_complex); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_complex); + group_bit_complex = group->bitmask[tmp]; + } + if (group_name_ignore_lambda_input) { + int tmp = group->find(group_name_ignore_lambda_input); + if (tmp == -1) + error->all(FLERR, "fix lambda: group {} does not exist", group_name_ignore_lambda_input); + group_bit_ignore_lambda_input = group->bitmask[tmp]; + } +} + +/** + * allocate per-particle storage for past cs values via FixStoreAtom + * fix could already be allocated if fix lambda is re-specified + */ + +void FixLambdaAPIP::post_constructor() +{ + std::string cmd, cmd2; + cmd = id; + cmd2 = id; + cmd += "LAMBDA_INPUT_HISTORY"; + cmd2 += "LAMBDA_HISTORY"; + + // delete existing fix store if existing + fixstore = dynamic_cast(modify->get_fix_by_id(cmd)); + fixstore2 = dynamic_cast(modify->get_fix_by_id(cmd2)); + // check nfix in case all fixes have already been deleted + if (fixstore && modify->nfix) modify->delete_fix(fixstore->id); + if (fixstore2 && modify->nfix) modify->delete_fix(fixstore2->id); + fixstore = nullptr; + + // create new FixStoreAtom + // store history_length of last values and the sum over all values + char history_length_str[40], history2_length_str[40]; + sprintf(history_length_str, "%d", history_length + 2); // lambda_input + sprintf(history2_length_str, "%d", history2_length + 1); // lambda + + // arguments of peratom: + // first: 1 -> store in restart file + // second: number of doubles to store per atom + cmd += " all STORE/ATOM "; + cmd2 += " all STORE/ATOM "; + cmd += history_length_str; // n1 + cmd2 += history2_length_str; // n1 + cmd += " 0 0 1"; // n2 gflag rflag + cmd2 += " 0 0 1"; // n2 gflag rflag + fixstore = dynamic_cast(modify->add_fix(cmd)); + fixstore2 = dynamic_cast(modify->add_fix(cmd2)); + + // carry weights with atoms during normal atom migration + fixstore->disable = 0; + fixstore2->disable = 0; +} + +/** + * Calculate lambda for initial atoms if required. + * If required, this includes communication. + */ + +void FixLambdaAPIP::setup_pre_force(int /*vflag*/) +{ + // lambda, lambda_input, lambda_input_ta and lambda_const are written to restart files. + + // Calculate lambda_input in pair style. + pair_lambda_input->calculate_lambda_input(); + // Update lambda_input_history with lambda_input. + update_lambda_input_history(); + // calculate and communicate lambda_input_ta to neighbours + communicate_lambda_input_ta(); + // calculate lambda max with lambda_input_ta of own and ngh atoms + pair_lambda_zone->calculate_lambda(); + // update lambda_history with calculated lambda_input_ta, set lambda, set lambda_input_ta to lambda(own ta lambda_input) + post_integrate(); + // set initial lambda_const if required, communicate lambda and lambda_const to neighbours + comm_forward_lambda(); + // pair_lambda_zone->calculate_lambda is again called as default setup force calculation + // -> communicate lambda_input_ta again to have an appropriate input for this "force" calculation + // increase invoked update to prevent double values + communicate_lambda_input_ta(); + + // just to be sure + write_peratom_stats(); +} + +/** + * The new lambda is stored for own atoms in lambda_input_ta since the last force calculation. + * Update lambda and lambda_const with the running average including the new lambda. + */ + +void FixLambdaAPIP::post_integrate() +{ + double *lambda, *lambda_const, *lambda_input_ta; + + lambda = atom->apip_lambda; + lambda_const = atom->apip_lambda_const; + lambda_input_ta = atom->apip_lambda_input_ta; + + update_lambda_history(); // update running average of lambda with lambda_input_ta + get_lambda_average(); // and copy running average to lambda_input_ta + + // use lambda_input_ta to set lambda max + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + lambda_const[i] = lambda[i]; + lambda[i] = lambda_input_ta[i]; + // prevent useless fluctuations in the switching zone just due to atomic fluctuations + // the values 0 and 1 are always permitted to prevent atoms from keeping a lambda of epsilon forever + if (fabs(lambda[i] - lambda_const[i]) < min_delta_lambda && lambda[i] != 1 && lambda[i] != 0) + lambda[i] = lambda_const[i]; + } + + // set lambda_input_ta to own lambda for new lambda calculation with pair_lambda_zone_apip.cpp + calculate_lambda_input_ta(); +} + +/** + * write stats at end of step + */ + +void FixLambdaAPIP::end_of_step() +{ + write_peratom_stats(); +} + +/** + * The new calculated lambda is stored in lambda. + * Exchange lambda and lambda_const with neighbours. + * Use only in setup_pre_force. + */ + +void FixLambdaAPIP::comm_forward_lambda() +{ + if (history2_used == 1) { + // There is only one one calculated lambda. + // -> This is the first lambda calculation. + // -> set lambda_const to lambda since there is no previous lambda + double *lambda, *lambda_const; + int nlocal; + + lambda = atom->apip_lambda; + lambda_const = atom->apip_lambda_const; + nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { lambda_const[i] = lambda[i]; } + } + + comm_forward_flag = FORWARD_MAX; + comm->forward_comm(this); +} + +/** + * write per atom stats + */ + +void FixLambdaAPIP::write_peratom_stats() +{ + if (!peratom_flag) return; + + int i, j, nlocal; + double **lambda_input_history, **lambda_history; + + nlocal = atom->nlocal; + lambda_input_history = fixstore->astore; + lambda_history = fixstore2->astore; + + // grow stats array if required + if (atom->nmax > nmax_stats) { + memory->destroy(peratom_stats); + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda:peratom_stats"); + array_atom = peratom_stats; + } + + for (i = 0; i < nlocal; i++) { + peratom_stats[i][0] = lambda_input_history[i][history_last]; // lambda_input now + peratom_stats[i][1] = + lambda_input_history[i][history_length] / history_used; // lambda_input averaged + peratom_stats[i][2] = + lambda_input_history[i][history_length + 1]; // lambda of own ta lambda_input + peratom_stats[i][3] = lambda_history[i][history2_last]; // lambda max now + peratom_stats[i][4] = + lambda_history[i][history2_length] / history2_used; // lambda max averaged + } + + if (dump_history_flag) { + for (i = 0; i < nlocal; i++) { + // include lambda_input sum -> <= history_length + for (j = 0; j <= history_length; j++) { + peratom_stats[i][j + 5] = lambda_input_history[i][j]; // lambda_input history + } + for (j = 0; j <= history2_length; j++) { + peratom_stats[i][j + 6 + history_length] = lambda_history[i][j]; // lambda_input history + } + } + } +} + +/** + * Update running average of lambda_input. + */ + +void FixLambdaAPIP::update_lambda_input_history() +{ + if (invoked_history_update == update->ntimestep) return; + invoked_history_update = update->ntimestep; + + double *lambda_input, **lambda_input_history; + int *mask; + int nlocal; + + lambda_input = atom->apip_lambda_input; + mask = atom->mask; + lambda_input_history = fixstore->astore; + nlocal = atom->nlocal; + + // update stats about written values + history_last = (history_last + 1) % history_length; + history_used = std::min(history_used + 1, history_length); + + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) { + lambda_input_history[i][history_length + 1] = lambda_non_group; + continue; + } + + // lambda_input_history[particle_number][history_number] + // history_number: + // 0 - history_length - 1 : single lambda_input of past time step + // history_length : sum of all stored past lambda_input values + // history_length + 1 : lambda(time averaged lambda_input) + + // subtract the lambda_input to be overwritten from sum + lambda_input_history[i][history_length] -= lambda_input_history[i][history_last]; + // store new lambda_input value + lambda_input_history[i][history_last] = lambda_input[i]; + // add the new lambda_input to sum + lambda_input_history[i][history_length] += lambda_input_history[i][history_last]; + + // calculate lambda of new time average + + if (group_name_complex && (mask[i] & group_bit_complex)) { + // hard code complex with highest priority + lambda_input_history[i][history_length + 1] = 0; + } else if (group_name_simple && (mask[i] & group_bit_simple)) { + // hard code simple with second highest priority + lambda_input_history[i][history_length + 1] = 1; + } else if ((mask[i] & groupbit) && + !(group_name_ignore_lambda_input && (mask[i] & group_bit_ignore_lambda_input))) { + // calculate lambda based on lambda_input + lambda_input_history[i][history_length + 1] = + switching_function_poly(lambda_input_history[i][history_length] / history_used); + } else { + lambda_input_history[i][history_length + 1] = lambda_non_group; + } + } +} + +/** + * Update running average of lambda with lambda_input_ta. + */ + +void FixLambdaAPIP::update_lambda_history() +{ + if (invoked_history2_update == update->ntimestep) return; + invoked_history2_update = update->ntimestep; + + double *lambda_input_ta, **lambda_history; + int *mask; + int nlocal; + + lambda_input_ta = atom->apip_lambda_input_ta; + mask = atom->mask; + lambda_history = fixstore2->astore; + nlocal = atom->nlocal; + + // update stats about written values + + history2_last = (history2_last + 1) % history2_length; + history2_used = std::min(history2_used + 1, history2_length); + + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + + // lambda_history[particle_number][history2_number] + // history2_number: + // 0 - history2_length - 1 : lambda of past time step + // history2_length : sum of all stored past lambda values + + // subtract the lambda to be overwritten from sum + lambda_history[i][history2_length] -= lambda_history[i][history2_last]; + // store new lambda_input value + lambda_history[i][history2_last] = lambda_input_ta[i]; + // add the new lambda_input to sum + lambda_history[i][history2_length] += lambda_history[i][history2_last]; + } +} + +/** + * Copy running average of lambda to lambda_input_ta. + */ + +void FixLambdaAPIP::get_lambda_average() +{ + double *lambda_input_ta, **lambda_history, avg; + int *mask, nlocal; + + mask = atom->mask; + nlocal = atom->nlocal; + lambda_history = fixstore2->astore; + lambda_input_ta = atom->apip_lambda_input_ta; + + // recalculate history sum to limit floating point issues since only changes of the sum are tracked + if (history2_last == history2_length - 1) { + double sum; + for (int i = 0; i < nlocal; i++) { + sum = 0; + for (int j = 0; j < history2_length; j++) sum += lambda_history[i][j]; + lambda_history[i][history2_length] = sum; + } + } + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + // avg is a division and not exactly 1 or 0 + // exact values are required otherwise many useless complex calculations follow since avg = 1 - epsilon < 1 + // -> hard code zero and one if required + avg = lambda_history[i][history2_length] / history2_used; + if (avg > 0.9999) + lambda_input_ta[i] = 1; // simple + else if (avg < 0.0001) + lambda_input_ta[i] = 0; // complex + else + lambda_input_ta[i] = avg; // switching + } + } +} + +/** + * calculate lambda_input_ta for own atoms + */ + +void FixLambdaAPIP::calculate_lambda_input_ta() +{ + int i, nlocal; + double *lambda_input_ta = atom->apip_lambda_input_ta; + + nlocal = atom->nlocal; + + // store time averaged lambda_input for own atoms + double **lambda_input_history = fixstore->astore; + for (i = 0; i < nlocal; i++) lambda_input_ta[i] = lambda_input_history[i][history_length + 1]; +} + +/* ---------------------------------------------------------------------- + Compute temporary lambda for owned atoms based on lambda_input_history of owned atoms. + Save this temporary lambda as lambda_input_ta and send it to neighbours. +------------------------------------------------------------------------- */ + +void FixLambdaAPIP::communicate_lambda_input_ta() +{ + calculate_lambda_input_ta(); + + // lambda_input_ta is known only for own atoms + // -> exchange lambda_input_ta + comm_forward_flag = FORWARD_TA; + comm->forward_comm(this); +} + +// helper function +// similar to cutoff_func_poly in ace_radial.cpp +// compare Phys Rev Mat 6, 013804 (2022) APPENDIX C: RADIAL AND CUTOFF FUNCTIONS 2. Cutoff function +// the first two derivatives of the switching function lambda vanishes at the boundaries of the switching region +double FixLambdaAPIP::switching_function_poly(double input) +{ + // calculate lambda + if (input <= threshold_lo) { + return 1; + } else if (input >= threshold_hi) { + return 0; + } else { + double deltatmp = 1 - 2 * (1 + (input - threshold_hi) / (threshold_width)); + return 0.5 + 7.5 / 2. * (deltatmp / 4. - pow(deltatmp, 3) / 6. + pow(deltatmp, 5) / 20.); + } +} + +/** + * Send lambda to neighbours. + */ + +int FixLambdaAPIP::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, m; + double *lambda_input_ta = atom->apip_lambda_input_ta; + m = 0; + + if (comm_forward_flag == FORWARD_TA) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = lambda_input_ta[j]; + } + } else if (comm_forward_flag == FORWARD_MAX) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = atom->apip_lambda[j]; + buf[m++] = atom->apip_lambda_const[j]; + } + } + + return m; +} + +/** + * Recv lambda from neighbours. + */ + +void FixLambdaAPIP::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m, last; + double *lambda_input_ta = atom->apip_lambda_input_ta; + + m = 0; + last = first + n; + if (comm_forward_flag == FORWARD_TA) { + for (i = first; i < last; i++) { lambda_input_ta[i] = buf[m++]; } + } else if (comm_forward_flag == FORWARD_MAX) { + for (i = first; i < last; i++) { + atom->apip_lambda[i] = buf[m++]; + atom->apip_lambda_const[i] = buf[m++]; + } + } +} + +/** + * store scalar history information + */ + +void FixLambdaAPIP::write_restart(FILE *fp) +{ + int timesteps_since_invoked_history_update = update->ntimestep - invoked_history_update; + int timesteps_since_invoked_history2_update = update->ntimestep - invoked_history2_update; + + int n = 0; + double list[8]; + list[n++] = history_length; + list[n++] = history_used; + list[n++] = history_last; + list[n++] = timesteps_since_invoked_history_update; + list[n++] = history2_length; + list[n++] = history2_used; + list[n++] = history2_last; + list[n++] = timesteps_since_invoked_history2_update; + + if (comm->me == 0) { + int size = n * sizeof(double); + fwrite(&size, sizeof(int), 1, fp); + fwrite(list, sizeof(double), n, fp); + } +} + +/* ---------------------------------------------------------------------- + use state info from restart file to restart the Fix +------------------------------------------------------------------------- */ + +void FixLambdaAPIP::restart(char *buf) +{ + int history_length_br, history2_length_br; + + int n = 0; + auto list = (double *) buf; + + history_length_br = static_cast(list[n++]); + history_used = static_cast(list[n++]); + history_last = static_cast(list[n++]); + invoked_history_update = update->ntimestep - (static_cast(list[n++])); + history2_length_br = static_cast(list[n++]); + history2_used = static_cast(list[n++]); + history2_last = static_cast(list[n++]); + invoked_history2_update = update->ntimestep - (static_cast(list[n++])); + + // simple comparisons first + if (history_length != history_length_br) + error->all(FLERR, "fix lambda: history_length = {} != {} = history_length_before_restart", + history_length, history_length_br); + if (history2_length != history2_length_br) + error->all(FLERR, "fix lambda: history2_length = {} != {} = history2_length_before_restart", + history2_length, history2_length_br); +} + +/** + * extract lambda(time averaged lambda_input) and lambda_input_history_len + */ + +void *FixLambdaAPIP::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "fix_lambda:lambda_input_history") == 0 && fixstore) { return fixstore->astore; } + dim = 0; + if (strcmp(str, "fix_lambda:lambda_input_history_len") == 0) { return &history_length; } + if (strcmp(str, "fix_lambda:cut_lo") == 0) { return &cut_lo; } + if (strcmp(str, "fix_lambda:cut_hi") == 0) { return &cut_hi; } + if (strcmp(str, "fix_lambda:cut_hi_sq") == 0) { return &cut_hi_sq; } + if (strcmp(str, "fix_lambda:cut_width") == 0) { return &cut_width; } + if (strcmp(str, "fix_lambda:lambda_non_group") == 0) { return &lambda_non_group; } + return nullptr; +} diff --git a/src/APIP/fix_lambda_apip.h b/src/APIP/fix_lambda_apip.h new file mode 100644 index 0000000000..6dfeeb4914 --- /dev/null +++ b/src/APIP/fix_lambda_apip.h @@ -0,0 +1,106 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(lambda/apip,FixLambdaAPIP); +// clang-format on +#else + +#ifndef LMP_FIX_LAMBDA_APIP_H +#define LMP_FIX_LAMBDA_APIP_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixLambdaAPIP : public Fix { + friend class PairLambdaInputAPIP; + friend class PairLambdaZoneAPIP; + + public: + FixLambdaAPIP(class LAMMPS *, int, char **); + ~FixLambdaAPIP() override; + int modify_param(int, char **) override; + void init() override; + int setmask() override; + void post_constructor() override; + void setup_pre_force(int) override; + void post_integrate() override; + void end_of_step() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + void write_restart(FILE *) override; + void restart(char *) override; + void *extract(const char *, int &) override; + + private: + enum { FORWARD_MAX, FORWARD_TA }; + int comm_forward_flag; // flag that determines which variables are communicated in comm forward + + class PairLambdaInputAPIP *pair_lambda_input; + class PairLambdaZoneAPIP *pair_lambda_zone; + + double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 + double cut_hi; ///< distance at which the cutoff function of the transition zone is 0 + double cut_width; ///< cut_hi - cut_lo + double cut_hi_sq; ///< cut_hi_sq * cut_hi_sq + double threshold_lo; ///< threshold above which the fast potential starts to be turned off + double threshold_hi; ///< threshold above which the fast potential is turned off completely + double threshold_width; ///< threshold_hi - threshold_lo + double min_delta_lambda; ///< minimum steps size of lambda + + double lambda_non_group; ///< lambda for atoms that are not in the group of this fix + + int history_length; ///< number of steps of which lambda_input is sterd at max + int history_used; ///< number of steps of which lambda_input is currently stored + int history_last; ///< index of last written lambda_input value + class FixStoreAtom *fixstore; ///< ptr to stored lambda_input values + + int history2_length; ///< number of steps of which lambda is stored at max + int history2_used; ///< number of steps of which lambda is currently stored + int history2_last; ///< index of last written lambda value + class FixStoreAtom *fixstore2; ///< ptr to stored lambda values + + double switching_function_poly(double); + + bigint invoked_history_update; ///< last timestep with stored history + bigint invoked_history2_update; ///< last timestep with stored history + bool dump_history_flag; ///< dump whole stored history (for debugging) + + int group_bit_simple; ///< hard coded simple atoms + int group_bit_complex; ///< hard coded complex atoms + int group_bit_ignore_lambda_input; ///< ignore lambda_input of this group + char *group_name_simple; ///< hard coded simple atoms + char *group_name_complex; ///< hard coded complex atoms + char *group_name_ignore_lambda_input; ///< ignore lambda_input of this group + + int nmax_stats; ///< number of allocated atoms for peratom_stats + double **peratom_stats; ///< returned peratom vector + + void calculate_lambda_input_ta(); + void comm_forward_lambda(); + void write_peratom_stats(); + void update_lambda_input_history(); + void communicate_lambda_input_ta(); + void get_lambda_average(); + void update_lambda_history(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/fix_lambda_thermostat_apip.cpp b/src/APIP/fix_lambda_thermostat_apip.cpp new file mode 100644 index 0000000000..209f4969bb --- /dev/null +++ b/src/APIP/fix_lambda_thermostat_apip.cpp @@ -0,0 +1,628 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ +#include "fix_lambda_thermostat_apip.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "my_page.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_park.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define PGDELTA 1 + +/* ---------------------------------------------------------------------- */ + +FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), list(nullptr), energy_change_atom(nullptr), peratom_stats(nullptr), + local_numneigh(nullptr), local_firstneigh(nullptr), ipage(nullptr), jlist_copy(nullptr) +{ + // set global options for fix class + + vector_flag = 1; + size_vector = 6; + extvector = 0; + + // set default vaues + dtf = 0; + update_stats = false; + int seed = 42; + rescaling_N_neighbours = 200; + // output + peratom_flag = 0; + peratom_freq = -1; // default from fix.cpp + size_peratom_cols = 4; + + // parse arguments + for (int iarg = 3; iarg < narg; iarg++) { + + if (strcmp(arg[iarg], "seed") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument"); + seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (seed <= 0) { error->all(FLERR, "fix lambda_thermostat/apip seed <= 0"); } + iarg++; + + } else if (strcmp(arg[iarg], "store_atomic_forces") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "fix lambda_thermostat/apip: store_atomic_forces requires one argument"); + peratom_flag = 1; + peratom_freq = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (peratom_freq < 1) + error->all(FLERR, "fix lambda_thermostat/apip: frequency of store_atomic_forces < 1"); + iarg++; + + } else if (strcmp(arg[iarg], "N_rescaling") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "fix lambda_thermostat/apip: mode number requires one argument"); + rescaling_N_neighbours = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 1; + + } else + error->all(FLERR, "fix lambda_thermostat/apip: unknown argument {}", arg[iarg]); + } + + // error checks + + if (!atom->apip_e_fast_flag) { + error->all(FLERR, "fix lambda_thermostat/apip requires atomic style with e_simple."); + } + if (!atom->apip_e_precise_flag) { + error->all(FLERR, "fix lambda_thermostat/apip requires atomic style with e_complex."); + } + if (!atom->apip_lambda_const_flag) { + error->all(FLERR, "fix lambda_thermostat/apip requires atomic style with lambda_const."); + } + if (!atom->apip_lambda_flag) { + error->all(FLERR, "fix lambda_thermostat/apip requires atomic style with lambda."); + } + if (!atom->apip_f_const_lambda_flag) { + error->all(FLERR, "fix lambda_thermostat/apip requires atomic style with f_const_lambda."); + } + if (!atom->apip_f_dyn_lambda_flag) { + error->all(FLERR, "fix lambda_thermostat/apip requires atomic style with f_dyn_lambda."); + } + if (rescaling_N_neighbours <= 1) + error->all(FLERR, "fix lambda_thermostat/apip: rescaling_N_neighbours <= 1"); + + // rng for shuffle + random_mt = std::mt19937(seed); + + // init output values + energy_change_kin = energy_change_pot = 0; + nmax_energy = 0; + + reduceflag = 0; + for (int i = 0; i < size_vector; i++) { outvec[i] = 0; } + sum_energy_change = sum_energy_violation = 0; + n_energy_violation = n_energy_differences = 0; + + if (peratom_flag) { + // zero the array since dump may access it on timestep 0 + // zero the array since a variable may access it before first run + + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, + "lambda_thermostat/apip:peratom_stats"); + array_atom = peratom_stats; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < size_peratom_cols; j++) peratom_stats[i][j] = 0; + } else { + nmax_stats = 0; + } + + nmax_list = 0; + pgsize = oneatom = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixLambdaThermostatAPIP::~FixLambdaThermostatAPIP() +{ + memory->destroy(energy_change_atom); + memory->destroy(peratom_stats); + + memory->destroy(local_numneigh); + memory->sfree(local_firstneigh); + memory->destroy(jlist_copy); + delete[] ipage; +} + +/* ---------------------------------------------------------------------- */ + +int FixLambdaThermostatAPIP::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::init() +{ + dtf = 0.5 * update->dt * force->ftm2v; + + // full neighbour list for thermostating + neighbor->add_request(this, NeighConst::REQ_FULL); + + int counter = 0; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style, "lambda_thermostat/apip") == 0) counter++; + if (counter > 1) + error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip"); + + // local neighbor list + // create pages if first time or if neighbor pgsize/oneatom has changed + + int create = 0; + if (ipage == nullptr) create = 1; + if (pgsize != neighbor->pgsize) create = 1; + if (oneatom != neighbor->oneatom) create = 1; + + if (oneatom != neighbor->oneatom || ipage == nullptr) { + // allocate memory for copy of one ngh list + memory->destroy(jlist_copy); + memory->create(jlist_copy, neighbor->oneatom, "lambda_thermostat/apip:jlist_copy"); + } + + if (create) { + delete[] ipage; + pgsize = neighbor->pgsize; + oneatom = neighbor->oneatom; + + int nmypage = comm->nthreads; + ipage = new MyPage[nmypage]; + for (int i = 0; i < nmypage; i++) ipage[i].init(oneatom, pgsize, PGDELTA); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + Create neighbor list from main neighbor list with local atoms only. + The velocity updates are dependent on the velocity. + Thus, one would need to communicate a velocity change of a ghost atom directly to all neighbouring processors. + This communication would kill the performance. + Thus, update only local particles. +------------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::local_neighbour_list() +{ + int i, j, ii, jj, n, inum, jnum, nlocal; + int *ilist, *jlist, *numneigh, **firstneigh; + int *neighptr; + int *mask = atom->mask; + + if (atom->nmax > nmax_list) { + nmax_list = atom->nmax; + memory->destroy(local_numneigh); + memory->sfree(local_firstneigh); + memory->create(local_numneigh, nmax_list, "lambda_thermostat/apip:numneigh"); + local_firstneigh = + (int **) memory->smalloc(nmax_list * sizeof(int *), "lambda_thermostat/apip:firstneigh"); + } + + nlocal = atom->nlocal; + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // store all local neighbours of local atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (j < nlocal && mask[j] & groupbit) neighptr[n++] = j; + } + + local_firstneigh[i] = neighptr; + local_numneigh[i] = n; + ipage->vgot(n); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); + } +} + +/* ---------------------------------------------------------------------- */ + +double FixLambdaThermostatAPIP::calculate_kinetic_energy(int i) +{ + double *v = atom->v[i]; + double m = (atom->rmass ? atom->rmass[i] : atom->mass[atom->type[i]]); + return 0.5 * force->mvv2e * m * (v[0] * v[0] + v[1] * v[1] + v[2] * v[2]); +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::post_force(int /*vflag*/) +{ + init_peratom_stats(); + calculate_energy_change(); +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::end_of_step() +{ + apply_thermostat(); +} + +/** + * Init per-atom array with zeros. + */ + +void FixLambdaThermostatAPIP::init_peratom_stats() +{ + if ((!peratom_flag) || (update->ntimestep % peratom_freq != 0)) { + update_stats = false; + return; + } + + update_stats = true; + int nlocal; + + nlocal = atom->nlocal; + + // grow stats array if required + if (atom->nmax > nmax_stats) { + memory->destroy(peratom_stats); + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, + "lambda_thermostat/apip:peratom_stats"); + array_atom = peratom_stats; + } + + for (int i = 0; i < nlocal; i++) + peratom_stats[i][0] = peratom_stats[i][1] = peratom_stats[i][2] = peratom_stats[i][3] = 0; +} + +/** + * Calculate the energy difference of atoms that needs to be corrected + * by the local thermostat. + */ + +void FixLambdaThermostatAPIP::calculate_energy_change() +{ + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double *e_simple = atom->apip_e_fast; + double *e_complex = atom->apip_e_precise; + double *lambda_const = atom->apip_lambda_const; + double *lambda = atom->apip_lambda; + double **f_const_lambda = atom->apip_f_const_lambda; + double **f_dyn_lambda = atom->apip_f_dyn_lambda; + + double masstmp, dtfm, changetmp; + + // allocate memory for energy change + if (atom->nmax > nmax_energy) { + memory->destroy(energy_change_atom); + nmax_energy = atom->nmax; + memory->create(energy_change_atom, nmax_energy, "lambda_thermostat/apip:energy_change_atom"); + } + + // reset calculated changes + energy_change_pot = 0; + energy_change_kin = 0; + for (int i = 0; i < nlocal; i++) { energy_change_atom[i] = 0; } + + // calculate potential energy differences + for (int i = 0; i < nlocal; i++) { + if ((!(mask[i] & groupbit)) || lambda_const[i] == lambda[i]) { continue; } + + if (e_simple[i] == 0 || e_complex[i] == 0) + error->one(FLERR, "lambda = {} != {} = lambda_const and e_simple = {} and e_complex = {}", + lambda[i], lambda_const[i], e_simple[i], e_complex[i]); + changetmp = + (lambda_const[i] - lambda[i]) * e_simple[i] + (lambda[i] - lambda_const[i]) * e_complex[i]; + + energy_change_atom[i] += changetmp; + energy_change_pot += changetmp; + } + + // calculate kinetic energy difference + // consider all local atoms + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) { continue; } + + masstmp = (rmass ? rmass[i] : mass[type[i]]); + dtfm = dtf / masstmp; + // dtfm = Delta t / 2 (in corresponding units) + changetmp = (v[i][0] * 2 * dtfm * (f_const_lambda[i][0] - f_dyn_lambda[i][0]) + + dtfm * dtfm * + (f_const_lambda[i][0] * f_const_lambda[i][0] - + f_dyn_lambda[i][0] * f_dyn_lambda[i][0]) + + v[i][1] * 2 * dtfm * (f_const_lambda[i][1] - f_dyn_lambda[i][1]) + + dtfm * dtfm * + (f_const_lambda[i][1] * f_const_lambda[i][1] - + f_dyn_lambda[i][1] * f_dyn_lambda[i][1]) + + v[i][2] * 2 * dtfm * (f_const_lambda[i][2] - f_dyn_lambda[i][2]) + + dtfm * dtfm * + (f_const_lambda[i][2] * f_const_lambda[i][2] - + f_dyn_lambda[i][2] * f_dyn_lambda[i][2])) * + masstmp * force->mvv2e * 0.5; + + energy_change_atom[i] += changetmp; + energy_change_kin += changetmp; + } + + if (update_stats) { + for (int i = 0; i < nlocal; i++) peratom_stats[i][4] = energy_change_atom[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::apply_thermostat() +{ + double xtmp, ytmp, ztmp, masstmp, massj; + double m_cm, v_cm[3], beta_rescaling, k_rel, v_rel[3], radicand; + int i, ii, inum, *ilist; + int j, jj, jnum, *jlist; + + double **x = atom->x; + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + + double *lambda_const = atom->apip_lambda_const; + double *lambda = atom->apip_lambda; + + // calculate local neighbour list without ghost atoms + local_neighbour_list(); + + inum = list->inum; + ilist = list->ilist; + + // reset stats + // outvec has to be calculated again + reduceflag = 1; + sum_energy_change = 0; + n_energy_differences = 0; + + // perform bath collisions + // consider all local atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + if (!(mask[i] & groupbit)) { continue; } + if (energy_change_atom[i] == 0) { continue; } + + // update stats + n_energy_differences++; + + // store constant information of target atom + masstmp = (rmass ? rmass[i] : mass[type[i]]); + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + // get neighbour list + jlist = local_firstneigh[i]; + jnum = local_numneigh[i]; + + if (jnum == 0) + error->one(FLERR, + "fix lambda_thermostat/apip: thermostating required for particle with no local " + "particles in neighbour list particle: {} {} {} groupbit {}\n", + xtmp, ytmp, ztmp, mask[i] & groupbit); + + double e_remain = energy_change_atom[i]; + + // copy ngh list + for (jj = 0; jj < jnum; jj++) jlist_copy[jj] = jlist[jj]; + // shuffle neighbour list for random rescaling set + std::shuffle(jlist_copy, jlist_copy + jnum, random_mt); + + // rescale velocities relative to centre of mass velocity + const int n_ngh = MIN(rescaling_N_neighbours, jnum); + if (n_ngh < 2) + error->one(FLERR, + "fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}", + jnum); + // 1. calculate centre of mass velocity + + // start with own particle ... + m_cm = masstmp; + v_cm[0] = masstmp * v[i][0]; + v_cm[1] = masstmp * v[i][1]; + v_cm[2] = masstmp * v[i][2]; + // ... and include neighbours + for (jj = 0; jj < n_ngh; jj++) { + j = jlist_copy[jj]; + j &= NEIGHMASK; + + massj = (rmass ? rmass[j] : mass[type[j]]); + + m_cm += massj; + v_cm[0] += massj * v[j][0]; + v_cm[1] += massj * v[j][1]; + v_cm[2] += massj * v[j][2]; + } + // normalisation + v_cm[0] /= m_cm; + v_cm[1] /= m_cm; + v_cm[2] /= m_cm; + + // 2. calculate beta_rescaling + // calculate kinetic energy of relative velocity for own particle ... + v_rel[0] = v[i][0] - v_cm[0]; + v_rel[1] = v[i][1] - v_cm[1]; + v_rel[2] = v[i][2] - v_cm[2]; + k_rel = masstmp * (v_rel[0] * v_rel[0] + v_rel[1] * v_rel[1] + v_rel[2] * v_rel[2]); + // ... and include neighbours + for (jj = 0; jj < n_ngh; jj++) { + j = jlist_copy[jj]; + j &= NEIGHMASK; + + massj = (rmass ? rmass[j] : mass[type[j]]); + v_rel[0] = v[j][0] - v_cm[0]; + v_rel[1] = v[j][1] - v_cm[1]; + v_rel[2] = v[j][2] - v_cm[2]; + k_rel += massj * (v_rel[0] * v_rel[0] + v_rel[1] * v_rel[1] + v_rel[2] * v_rel[2]); + } + // normalisation + k_rel *= force->mvv2e / 2.0; + radicand = e_remain / k_rel + 1; + if (radicand < 0) { + // cooling is not possible + // e_remain is the requested energy change + // radicand = 0 <=> e_remain = -k_rel + // -> save the energy error + sum_energy_violation += (-e_remain - k_rel); // > 0 + n_energy_violation++; + e_remain += k_rel; // save corrected part + // use smallest possible radicand + radicand = 0; + } + beta_rescaling = sqrt(radicand) - 1; + + // 3. apply velocity changes + // start with own particle ... + v_rel[0] = beta_rescaling * (v[i][0] - v_cm[0]); + v_rel[1] = beta_rescaling * (v[i][1] - v_cm[1]); + v_rel[2] = beta_rescaling * (v[i][2] - v_cm[2]); + + v[i][0] += v_rel[0]; + v[i][1] += v_rel[1]; + v[i][2] += v_rel[2]; + + if (update_stats) { + // forces + peratom_stats[i][0] += v_rel[0] * masstmp / dtf; + peratom_stats[i][1] += v_rel[1] * masstmp / dtf; + peratom_stats[i][2] += v_rel[2] * masstmp / dtf; + } + + // ... continue with neighbours + for (jj = 0; jj < n_ngh; jj++) { + j = jlist_copy[jj]; + j &= NEIGHMASK; + + v_rel[0] = beta_rescaling * (v[j][0] - v_cm[0]); + v_rel[1] = beta_rescaling * (v[j][1] - v_cm[1]); + v_rel[2] = beta_rescaling * (v[j][2] - v_cm[2]); + v[j][0] += v_rel[0]; + v[j][1] += v_rel[1]; + v[j][2] += v_rel[2]; + + if (update_stats) { + // forces + massj = (rmass ? rmass[j] : mass[type[j]]); + peratom_stats[j][0] += v_rel[0] * massj / dtf; + peratom_stats[j][1] += v_rel[1] * massj / dtf; + peratom_stats[j][2] += v_rel[2] * massj / dtf; + } + } + sum_energy_change += fabs(e_remain); + } + + // lambda_const is used -> reset to lambda + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (mask[i] & groupbit) lambda_const[i] = lambda[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +double FixLambdaThermostatAPIP::compute_vector(int i) +{ + // 0 # atoms with energy differences compared to lambda_const + // 1 # bath collisions + // 2 total change of potential energy compared to lambda_const (sum over all atoms) + // 3 total change of kinetic energy compared to lambda_const (sum over all atoms) + // 4 total energy change due to thermostat + if (reduceflag) { + // perform reduction only once per step (if at all) + outvec[0] = n_energy_differences; + outvec[1] = energy_change_pot; + outvec[2] = energy_change_kin; + outvec[3] = sum_energy_change; + outvec[4] = sum_energy_violation; + outvec[5] = n_energy_violation; + MPI_Allreduce(MPI_IN_PLACE, &outvec, size_vector, MPI_DOUBLE, MPI_SUM, world); + reduceflag = 0; + } + + if (i < size_vector) return outvec[i]; + + return 0; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostatAPIP::reset_dt() +{ + dtf = 0.5 * update->dt * force->ftm2v; +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixLambdaThermostatAPIP::memory_usage() +{ + double bytes = 0; + bytes += (double) nmax_energy * sizeof(double); + + bytes += (double) nmax_stats * size_peratom_cols * sizeof(double); + + bytes += (double) nmax_list * sizeof(int); + bytes += (double) nmax_list * sizeof(int *); + for (int i = 0; i < comm->nthreads; i++) bytes += ipage[i].size(); + + return bytes; +} diff --git a/src/APIP/fix_lambda_thermostat_apip.h b/src/APIP/fix_lambda_thermostat_apip.h new file mode 100644 index 0000000000..c613d8a70f --- /dev/null +++ b/src/APIP/fix_lambda_thermostat_apip.h @@ -0,0 +1,88 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(lambda_thermostat/apip,FixLambdaThermostatAPIP); +// clang-format on +#else + +#ifndef LMP_FIX_LAMBDA_THERMOSTAT_APIP_H +#define LMP_FIX_LAMBDA_THERMOSTAT_APIP_H + +#include "fix.h" +#include + +namespace LAMMPS_NS { + +class FixLambdaThermostatAPIP : public Fix { + public: + FixLambdaThermostatAPIP(class LAMMPS *, int, char **); + ~FixLambdaThermostatAPIP() override; + + int setmask() override; + void init() override; + void init_list(int, class NeighList *) override; + void post_force(int) override; + void end_of_step() override; + double memory_usage() override; + void reset_dt() override; + double compute_vector(int) override; + + protected: + void apply_thermostat(); + void calculate_energy_change(); + double calculate_kinetic_energy(int); + void local_neighbour_list(); + void init_peratom_stats(); + + double dtf; // constant for time integration + + class NeighList *list; + double *energy_change_atom; // energy violation compared to const lambda case + double **peratom_stats; // peratom output + int nmax_energy; // number of atoms for which energy_change_atom is allocated + int nmax_stats; // number of atoms for which peratom_stats is allocated + + // own neighbour list + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + int nmax_list; // size of numneigh, firstneigh arrays + int *local_numneigh; // # of pair neighbors for each atom + int **local_firstneigh; // ptr to 1st neighbor of each atom + MyPage *ipage; // neighbor list pages + int *jlist_copy; // jlist for one atom + + int reduceflag; // 1/0 calculation of compute_vector required/not required + double outvec[6]; // vector returned by compute_vector + double energy_change_pot; // energy conservation violation of all atoms + double energy_change_kin; // energy conservation violation of all atoms + int n_energy_differences; // number of atoms whose energy has changed compared to the constant lambda case + double sum_energy_change; // absolute value of all energy changes due to rescaling + double sum_energy_violation; // energy that could not be compensated, accumulated over time + int n_energy_violation; // number of atoms whose energy could not be compensated, accumulated over time + + int rescaling_N_neighbours; // requested neighbour list size used for rescaling + + std::mt19937 random_mt; // mersenne twister for shuffle + + bool update_stats; // true(false) peratom output needs(not) to be calculated +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_eam_apip.cpp b/src/APIP/pair_eam_apip.cpp new file mode 100644 index 0000000000..55b9e13c18 --- /dev/null +++ b/src/APIP/pair_eam_apip.cpp @@ -0,0 +1,978 @@ +/* ---------------------------------------------------------------------- + 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 authors: Stephen Foiles (SNL), Murray Daw (SNL) (EAM) + David Immel (d.immel@fz-juelich.de, FZJ, Germany) for APIP +------------------------------------------------------------------------- */ + +#include "pair_eam_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "potential_file_reader.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairEAMAPIP::PairEAMAPIP(LAMMPS *lmp) : Pair(lmp) +{ + restartinfo = 0; + manybody_flag = 1; + unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); + + nmax = 0; + rho = nullptr; + fp = nullptr; + numforce = nullptr; + type2frho = nullptr; + + nfuncfl = 0; + funcfl = nullptr; + + setfl = nullptr; + fs = nullptr; + + frho = nullptr; + rhor = nullptr; + z2r = nullptr; + scale = nullptr; + + rhomax = rhomin = 0.0; + + frho_spline = nullptr; + rhor_spline = nullptr; + z2r_spline = nullptr; + + n_non_complex_accumulated = 0; + time_per_atom = -1; + time_wall_accumulated = 0; + + lambda_thermostat = true; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairEAMAPIP::~PairEAMAPIP() +{ + if (copymode) return; + + memory->destroy(rho); + memory->destroy(fp); + memory->destroy(numforce); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + delete[] type2frho; + type2frho = nullptr; + memory->destroy(type2rhor); + memory->destroy(type2z2r); + memory->destroy(scale); + } + + if (funcfl) { + for (int i = 0; i < nfuncfl; i++) { + delete[] funcfl[i].file; + memory->destroy(funcfl[i].frho); + memory->destroy(funcfl[i].rhor); + memory->destroy(funcfl[i].zr); + } + memory->sfree(funcfl); + funcfl = nullptr; + } + + if (setfl) { + for (int i = 0; i < setfl->nelements; i++) delete[] setfl->elements[i]; + delete[] setfl->elements; + memory->destroy(setfl->mass); + memory->destroy(setfl->frho); + memory->destroy(setfl->rhor); + memory->destroy(setfl->z2r); + delete setfl; + setfl = nullptr; + } + + if (fs) { + for (int i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + memory->destroy(fs->mass); + memory->destroy(fs->frho); + memory->destroy(fs->rhor); + memory->destroy(fs->z2r); + delete fs; + fs = nullptr; + } + + memory->destroy(frho); + memory->destroy(rhor); + memory->destroy(z2r); + + memory->destroy(frho_spline); + memory->destroy(rhor_spline); + memory->destroy(z2r_spline); +} + +/* ---------------------------------------------------------------------- */ + +void PairEAMAPIP::compute(int eflag, int vflag) +{ + // start timers + double time_wall_start = platform::walltime(); + int n_non_complex = 0; + + int i, j, ii, jj, m, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, fpair_cl; + double rsq, r, p, rhoip, rhojp, z2, z2p, recip, phip, psip, phi, psip_cl; + double *coeff; + int *ilist, *jlist, *numneigh, **firstneigh; + + evdwl = 0.0; + ev_init(eflag, vflag); + + // grow energy and fp arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + memory->destroy(rho); + memory->destroy(fp); + memory->destroy(numforce); + nmax = atom->nmax; + memory->create(rho, nmax, "pair:rho"); + memory->create(fp, nmax, "pair:fp"); + memory->create(numforce, nmax, "pair:numforce"); + } + + double **x = atom->x; + double **f = atom->f; + double *lambda = atom->apip_lambda; + int *lambda_required = atom->apip_lambda_required; + + double **f_const_lambda = nullptr; + double **f_dyn_lambda = nullptr; + double *e_simple = nullptr; + double *lambda_const = nullptr; + if (lambda_thermostat) { + f_const_lambda = atom->apip_f_const_lambda; + f_dyn_lambda = atom->apip_f_dyn_lambda; + e_simple = atom->apip_e_fast; + lambda_const = atom->apip_lambda_const; + } + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // zero out density + + for (i = 0; i < nlocal; i++) rho[i] = 0.0; + + // rho = density at each atom + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // avoid double counting due to full neighbour list for two local particles + // j < i implies j < nlocal + if (j < i && i < nlocal) { continue; } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutforcesq) { + jtype = type[j]; + p = sqrt(rsq) * rdr + 1.0; + m = static_cast(p); + m = MIN(m, nr - 1); + p -= m; + p = MIN(p, 1.0); + coeff = rhor_spline[type2rhor[jtype][itype]][m]; + rho[i] += ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + + // do not calculate rho for ghost atoms + if (j < nlocal) { + coeff = rhor_spline[type2rhor[itype][jtype]][m]; + rho[j] += ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + } + } + } + } + + // fp = derivative of embedding energy at each atom + // phi = embedding energy at each atom + // if rho > rhomax (e.g. due to close approach of two atoms), + // will exceed table, so add linear term to conserve energy + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + p = rho[i] * rdrho + 1.0; + m = static_cast(p); + m = MAX(1, MIN(m, nrho - 1)); + p -= m; + p = MIN(p, 1.0); + coeff = frho_spline[type2frho[type[i]]][m]; + fp[i] = (coeff[0] * p + coeff[1]) * p + coeff[2]; + if (eflag || e_simple) { + phi = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + if (rho[i] > rhomax) phi += fp[i] * (rho[i] - rhomax); + phi *= scale[type[i]][type[i]]; + ev_tally_full(i, 2.0 * lambda[i] * phi, 0.0, 0.0, 0.0, 0.0, 0.0); + if (e_simple) { e_simple[i] = phi; } + } + } + + // compute forces on each atom + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + numforce[i] = 0; + + // The distances between atoms are not calculated. + // The neighbour list contains more than the cutoff atoms. + // The calculation of distances is probably not worth the compute time. + // lambda_required is used to compute the weight of atoms for load balancing. + // -> store information about required calculations + if (lambda_required[i] & ApipLambdaRequired::NO_SIMPLE) + continue; + else if (!(lambda_required[i] & ApipLambdaRequired::SIMPLE)) { + // neither SIMPLE nor NO_SIMPLE set + + // check own atom + if (lambda[i] != 0 || (lambda_thermostat && lambda_const[i] != 0)) { + // set own atom + lambda_required[i] |= ApipLambdaRequired::SIMPLE; + // set neighbour list + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (j < nlocal) lambda_required[j] |= ApipLambdaRequired::SIMPLE; + } + } else { + // check neighbour list + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (lambda[j] != 0 || (lambda_thermostat && lambda_const[j] != 0)) { + lambda_required[i] |= ApipLambdaRequired::SIMPLE; + // set lambda also for non-ghost j + if (j < nlocal) lambda_required[j] |= ApipLambdaRequired::SIMPLE; + break; + } + } + } + // SIMPLE not set -> set NO_SIMPLE + if (!(lambda_required[i] & ApipLambdaRequired::SIMPLE)) { + // go to next atom + lambda_required[i] |= ApipLambdaRequired::NO_SIMPLE; + continue; + } + } + n_non_complex++; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // avoid double counting due to full neighbour list for two local particles + // j < i implies j < nlocal + if (j < i && i < nlocal) { continue; } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutforcesq) { + ++numforce[i]; + jtype = type[j]; + r = sqrt(rsq); + p = r * rdr + 1.0; + m = static_cast(p); + m = MIN(m, nr - 1); + p -= m; + p = MIN(p, 1.0); + + // rhoip = derivative of (density at atom j due to atom i) + // rhojp = derivative of (density at atom i due to atom j) + // phi = pair potential energy + // phip = phi' + // z2 = phi * r + // z2p = (phi * r)' = (phi' r) + phi + // psip needs both fp[i] and fp[j] terms since r_ij appears in two + // terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji) + // hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip + // scale factor can be applied by thermodynamic integration + + coeff = rhor_spline[type2rhor[jtype][itype]][m]; + rhojp = (coeff[0] * p + coeff[1]) * p + coeff[2]; + coeff = z2r_spline[type2z2r[itype][jtype]][m]; + z2p = (coeff[0] * p + coeff[1]) * p + coeff[2]; + z2 = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + + recip = 1.0 / r; + phi = z2 * recip; + phip = z2p * recip - phi * recip; + if (j < nlocal) { + coeff = rhor_spline[type2rhor[itype][jtype]][m]; + rhoip = (coeff[0] * p + coeff[1]) * p + coeff[2]; + psip = lambda[i] * fp[i] * rhojp + lambda[j] * fp[j] * rhoip + + phip * (lambda[i] + lambda[j]) / 2; + } else { + // processor of j calculates the remaining terms (compared to psip in if case) + psip = lambda[i] * fp[i] * rhojp + phip * 0.5 * lambda[i]; + } + + fpair = -scale[itype][jtype] * psip * recip; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + if (lambda_thermostat) { + + f_dyn_lambda[i][0] += delx * fpair; + f_dyn_lambda[i][1] += dely * fpair; + f_dyn_lambda[i][2] += delz * fpair; + f_dyn_lambda[j][0] -= delx * fpair; + f_dyn_lambda[j][1] -= dely * fpair; + f_dyn_lambda[j][2] -= delz * fpair; + + // psip_const + if (j < nlocal) { + psip_cl = lambda_const[i] * fp[i] * rhojp + lambda_const[j] * fp[j] * rhoip + + phip * (lambda_const[i] + lambda_const[j]) / 2; + } else { + psip_cl = lambda_const[i] * fp[i] * rhojp + phip * 0.5 * lambda_const[i]; + } + // calculate fpair_const + fpair_cl = -scale[itype][jtype] * psip_cl * recip; + // update f_const_lambda with fpair_const + f_const_lambda[i][0] += delx * fpair_cl; + f_const_lambda[i][1] += dely * fpair_cl; + f_const_lambda[i][2] += delz * fpair_cl; + f_const_lambda[j][0] -= delx * fpair_cl; + f_const_lambda[j][1] -= dely * fpair_cl; + f_const_lambda[j][2] -= delz * fpair_cl; + } + + if (eflag || e_simple) { + evdwl = scale[itype][jtype] * phi; + if (e_simple) { + e_simple[i] += 0.5 * evdwl; + if (j < nlocal) e_simple[j] += 0.5 * evdwl; + } + ev_tally_full(i, lambda[i] * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); + if (j < nlocal) ev_tally_full(j, lambda[j] * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); + } + if (vflag) ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + + // stop timers + time_wall_accumulated += platform::walltime() - time_wall_start; + n_non_complex_accumulated += n_non_complex; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairEAMAPIP::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + + delete[] map; + map = new int[n + 1]; + for (int i = 1; i <= n; i++) map[i] = -1; + + type2frho = new int[n + 1]; + memory->create(type2rhor, n + 1, n + 1, "pair:type2rhor"); + memory->create(type2z2r, n + 1, n + 1, "pair:type2z2r"); + memory->create(scale, n + 1, n + 1, "pair:scale"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairEAMAPIP::settings(int narg, char ** /*arg*/) +{ + if (narg > 0) error->all(FLERR, "Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + read DYNAMO funcfl file +------------------------------------------------------------------------- */ + +void PairEAMAPIP::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3) error->all(FLERR, "Incorrect args for pair coefficients"); + + // parse pair of atom types + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + // read funcfl file if hasn't already been read + // store filename in Funcfl data struct + + int ifuncfl; + for (ifuncfl = 0; ifuncfl < nfuncfl; ifuncfl++) + if (strcmp(arg[2], funcfl[ifuncfl].file) == 0) break; + + if (ifuncfl == nfuncfl) { + nfuncfl++; + funcfl = (Funcfl *) memory->srealloc(funcfl, nfuncfl * sizeof(Funcfl), "pair:funcfl"); + read_file(arg[2]); + funcfl[ifuncfl].file = utils::strdup(arg[2]); + } + + // set setflag and map only for i,i type pairs + // set mass of atom type if i = j + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + if (i == j) { + setflag[i][i] = 1; + map[i] = ifuncfl; + atom->set_mass(FLERR, i, funcfl[ifuncfl].mass); + count++; + } + scale[i][j] = 1.0; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairEAMAPIP::init_style() +{ + // convert read-in file(s) to arrays and spline them + if (!atom->apip_lambda_flag) + error->all(FLERR, "Pair style eam/apip requires an atom style with lambda"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style eam/apip requires newton pair on"); + if (!atom->apip_lambda_required_flag) + error->all(FLERR, "pair style eam/apip requires an atom style with lambda_required."); + + file2array(); + array2spline(); + + // communication during computation should be avoided + // -> do not exchange the derivative of the embedding function by default + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairEAMAPIP::init_one(int i, int j) +{ + // single global cutoff = max of cut from all files read in + // for funcfl could be multiple files + // for setfl or fs, just one file + + if (setflag[i][j] == 0) scale[i][j] = 1.0; + scale[j][i] = scale[i][j]; + + if (funcfl) { + cutmax = 0.0; + for (int m = 0; m < nfuncfl; m++) cutmax = MAX(cutmax, funcfl[m].cut); + } else if (setfl) + cutmax = setfl->cut; + else if (fs) + cutmax = fs->cut; + + cutforcesq = cutmax * cutmax; + + return cutmax; +} + +/** + * setup specific to this pair style + * Determine whether there is a fix lambda_thermostat/apip or not and set + * lambda_thermostat. + */ + +void PairEAMAPIP::setup() +{ + if (modify->get_fix_by_style("^lambda_thermostat/apip$").size() == 0) { + lambda_thermostat = false; + } else { + lambda_thermostat = true; + if (!atom->apip_lambda_const_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with lambda_const for a local thermostat."); + if (!atom->apip_e_fast_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with e_simple for a local thermostat."); + if (!atom->apip_f_const_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + if (!atom->apip_f_dyn_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + } +} + +/* ---------------------------------------------------------------------- + read potential values from a DYNAMO single element funcfl file +------------------------------------------------------------------------- */ + +void PairEAMAPIP::read_file(char *filename) +{ + Funcfl *file = &funcfl[nfuncfl - 1]; + + // read potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, filename, "eam", unit_convert_flag); + + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); + try { + reader.skip_line(); + + ValueTokenizer values = reader.next_values(2); + values.next_int(); // ignore + file->mass = values.next_double(); + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR, "Invalid EAM potential file"); + + memory->create(file->frho, (file->nrho + 1), "pair:frho"); + memory->create(file->rhor, (file->nr + 1), "pair:rhor"); + memory->create(file->zr, (file->nr + 1), "pair:zr"); + + reader.next_dvector(&file->frho[1], file->nrho); + reader.next_dvector(&file->zr[1], file->nr); + reader.next_dvector(&file->rhor[1], file->nr); + + if (unit_convert) { + const double sqrt_conv = sqrt(conversion_factor); + for (int i = 1; i <= file->nrho; ++i) file->frho[i] *= conversion_factor; + for (int j = 1; j <= file->nr; ++j) file->zr[j] *= sqrt_conv; + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + } + + MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + if (comm->me != 0) { + memory->create(file->frho, (file->nrho + 1), "pair:frho"); + memory->create(file->rhor, (file->nr + 1), "pair:rhor"); + memory->create(file->zr, (file->nr + 1), "pair:zr"); + } + + MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- + convert read-in funcfl potential(s) to standard array format + interpolate all file values to a single grid and cutoff +------------------------------------------------------------------------- */ + +void PairEAMAPIP::file2array() +{ + int i, j, k, m, n; + int ntypes = atom->ntypes; + double sixth = 1.0 / 6.0; + + // determine max function params from all active funcfl files + // active means some element is pointing at it via map + + int active; + double rmax; + dr = drho = rmax = rhomax = 0.0; + + for (int i = 0; i < nfuncfl; i++) { + active = 0; + for (j = 1; j <= ntypes; j++) + if (map[j] == i) active = 1; + if (active == 0) continue; + Funcfl *file = &funcfl[i]; + dr = MAX(dr, file->dr); + drho = MAX(drho, file->drho); + rmax = MAX(rmax, (file->nr - 1) * file->dr); + rhomax = MAX(rhomax, (file->nrho - 1) * file->drho); + } + + // set nr,nrho from cutoff and spacings + + nr = std::lround(rmax / dr); + nrho = std::lround(rhomax / drho); + + // ------------------------------------------------------------------ + // setup frho arrays + // ------------------------------------------------------------------ + + // allocate frho arrays + // nfrho = # of funcfl files + 1 for zero array + + nfrho = nfuncfl + 1; + memory->destroy(frho); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); + + // interpolate each file's frho to a single grid and cutoff + + double r, p, cof1, cof2, cof3, cof4; + + n = 0; + for (i = 0; i < nfuncfl; i++) { + Funcfl *file = &funcfl[i]; + for (m = 1; m <= nrho; m++) { + r = (m - 1) * drho; + p = r / file->drho + 1.0; + k = static_cast(p); + k = MIN(k, file->nrho - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + frho[n][m] = cof1 * file->frho[k - 1] + cof2 * file->frho[k] + cof3 * file->frho[k + 1] + + cof4 * file->frho[k + 2]; + } + n++; + } + + // add extra frho of zeroes for non-EAM types to point to (pair hybrid) + // this is necessary b/c fp is still computed for non-EAM atoms + + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; + + // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to + // if atom type doesn't point to file (non-EAM atom in pair hybrid) + // then map it to last frho array of zeroes + + for (i = 1; i <= ntypes; i++) + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; + + // ------------------------------------------------------------------ + // setup rhor arrays + // ------------------------------------------------------------------ + + // allocate rhor arrays + // nrhor = # of funcfl files + + nrhor = nfuncfl; + memory->destroy(rhor); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); + + // interpolate each file's rhor to a single grid and cutoff + + n = 0; + for (i = 0; i < nfuncfl; i++) { + Funcfl *file = &funcfl[i]; + for (m = 1; m <= nr; m++) { + r = (m - 1) * dr; + p = r / file->dr + 1.0; + k = static_cast(p); + k = MIN(k, file->nr - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + rhor[n][m] = cof1 * file->rhor[k - 1] + cof2 * file->rhor[k] + cof3 * file->rhor[k + 1] + + cof4 * file->rhor[k + 2]; + } + n++; + } + + // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to + // for funcfl files, I,J mapping only depends on I + // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used + + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i]; + + // ------------------------------------------------------------------ + // setup z2r arrays + // ------------------------------------------------------------------ + + // allocate z2r arrays + // nz2r = N*(N+1)/2 where N = # of funcfl files + + nz2r = nfuncfl * (nfuncfl + 1) / 2; + memory->destroy(z2r); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); + + // create a z2r array for each file against other files, only for I >= J + // interpolate zri and zrj to a single grid and cutoff + // final z2r includes unit conversion of 27.2 eV/Hartree and 0.529 Ang/Bohr + + double zri, zrj; + + n = 0; + for (i = 0; i < nfuncfl; i++) { + Funcfl *ifile = &funcfl[i]; + for (j = 0; j <= i; j++) { + Funcfl *jfile = &funcfl[j]; + + for (m = 1; m <= nr; m++) { + r = (m - 1) * dr; + + p = r / ifile->dr + 1.0; + k = static_cast(p); + k = MIN(k, ifile->nr - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + zri = cof1 * ifile->zr[k - 1] + cof2 * ifile->zr[k] + cof3 * ifile->zr[k + 1] + + cof4 * ifile->zr[k + 2]; + + p = r / jfile->dr + 1.0; + k = static_cast(p); + k = MIN(k, jfile->nr - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + zrj = cof1 * jfile->zr[k - 1] + cof2 * jfile->zr[k] + cof3 * jfile->zr[k + 1] + + cof4 * jfile->zr[k + 2]; + + z2r[n][m] = 27.2 * 0.529 * zri * zrj; + } + n++; + } + } + + // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to + // set of z2r arrays only fill lower triangular Nelement matrix + // value = n = sum over rows of lower-triangular matrix until reach irow,icol + // swap indices when irow < icol to stay lower triangular + // if map = -1 (non-EAM atom in pair hybrid): + // type2z2r is not used by non-opt + // but set type2z2r to 0 since accessed by opt + + int irow, icol; + for (i = 1; i <= ntypes; i++) { + for (j = 1; j <= ntypes; j++) { + irow = map[i]; + icol = map[j]; + if (irow == -1 || icol == -1) { + type2z2r[i][j] = 0; + continue; + } + if (irow < icol) { + irow = map[j]; + icol = map[i]; + } + n = 0; + for (m = 0; m < irow; m++) n += m + 1; + n += icol; + type2z2r[i][j] = n; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairEAMAPIP::array2spline() +{ + rdr = 1.0 / dr; + rdrho = 1.0 / drho; + + memory->destroy(frho_spline); + memory->destroy(rhor_spline); + memory->destroy(z2r_spline); + + memory->create(frho_spline, nfrho, nrho + 1, 7, "pair:frho"); + memory->create(rhor_spline, nrhor, nr + 1, 7, "pair:rhor"); + memory->create(z2r_spline, nz2r, nr + 1, 7, "pair:z2r"); + + for (int i = 0; i < nfrho; i++) interpolate(nrho, drho, frho[i], frho_spline[i]); + + for (int i = 0; i < nrhor; i++) interpolate(nr, dr, rhor[i], rhor_spline[i]); + + for (int i = 0; i < nz2r; i++) interpolate(nr, dr, z2r[i], z2r_spline[i]); +} + +/* ---------------------------------------------------------------------- */ + +void PairEAMAPIP::interpolate(int n, double delta, double *f, double **spline) +{ + for (int m = 1; m <= n; m++) spline[m][6] = f[m]; + + spline[1][5] = spline[2][6] - spline[1][6]; + spline[2][5] = 0.5 * (spline[3][6] - spline[1][6]); + spline[n - 1][5] = 0.5 * (spline[n][6] - spline[n - 2][6]); + spline[n][5] = spline[n][6] - spline[n - 1][6]; + + for (int m = 3; m <= n - 2; m++) + spline[m][5] = + ((spline[m - 2][6] - spline[m + 2][6]) + 8.0 * (spline[m + 1][6] - spline[m - 1][6])) / + 12.0; + + for (int m = 1; m <= n - 1; m++) { + spline[m][4] = 3.0 * (spline[m + 1][6] - spline[m][6]) - 2.0 * spline[m][5] - spline[m + 1][5]; + spline[m][3] = spline[m][5] + spline[m + 1][5] - 2.0 * (spline[m + 1][6] - spline[m][6]); + } + + spline[n][4] = 0.0; + spline[n][3] = 0.0; + + for (int m = 1; m <= n; m++) { + spline[m][2] = spline[m][5] / delta; + spline[m][1] = 2.0 * spline[m][4] / delta; + spline[m][0] = 3.0 * spline[m][3] / delta; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double PairEAMAPIP::memory_usage() +{ + double bytes = (double) maxeatom * sizeof(double); + bytes += (double) maxvatom * 6 * sizeof(double); + bytes += (double) 2 * nmax * sizeof(double); + return bytes; +} + +/* ---------------------------------------------------------------------- + swap fp array with one passed in by caller +------------------------------------------------------------------------- */ + +void PairEAMAPIP::swap_eam(double *fp_caller, double **fp_caller_hold) +{ + double *tmp = fp; + fp = fp_caller; + *fp_caller_hold = tmp; +} + +/* ---------------------------------------------------------------------- + set return values for timers and counted particles +------------------------------------------------------------------------- */ + +void PairEAMAPIP::calculate_time_per_atom() +{ + if (n_non_complex_accumulated > 0) + time_per_atom = time_wall_accumulated / n_non_complex_accumulated; + else + time_per_atom = -1; + + // reset + time_wall_accumulated = 0; + n_non_complex_accumulated = 0; +} + +/* ---------------------------------------------------------------------- */ + +void *PairEAMAPIP::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + dim = 0; + if (strcmp(str, "eam/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_eam_apip.h b/src/APIP/pair_eam_apip.h new file mode 100644 index 0000000000..7d43c080d8 --- /dev/null +++ b/src/APIP/pair_eam_apip.h @@ -0,0 +1,123 @@ +/* -*- 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 authors: Stephen Foiles (SNL), Murray Daw (SNL) (EAM) + David Immel (d.immel@fz-juelich.de, FZJ, Germany) (APIP) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(eam/apip,PairEAMAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_EAM_APIP_H +#define LMP_PAIR_EAM_APIP_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairEAMAPIP : public Pair { + public: + friend class FixSemiGrandCanonicalMC; // Alex Stukowski option + + // public variables so ATC package can access them + + double cutmax; + + // potentials as array data + + int nrho, nr; + int nfrho, nrhor, nz2r; + double **frho, **rhor, **z2r; + int *type2frho, **type2rhor, **type2z2r; + + // potentials in spline form used for force computation + + double dr, rdr, drho, rdrho, rhomax, rhomin; + double ***rhor_spline, ***frho_spline, ***z2r_spline; + + PairEAMAPIP(class LAMMPS *); + ~PairEAMAPIP() override; + void compute(int, int) override; + void settings(int, char **) override; + void setup() override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void *extract(const char *, int &) override; + + double memory_usage() override; + void swap_eam(double *, double **) override; + + protected: + int nmax; // allocated size of per-atom arrays + double cutforcesq; + double **scale; + + // per-atom arrays + + double *rho, *fp; + int *numforce; + + // potentials as file data + + struct Funcfl { + char *file; + int nrho, nr; + double drho, dr, cut, mass; + double *frho, *rhor, *zr; + }; + Funcfl *funcfl; + int nfuncfl; + + struct Setfl { + char **elements; + int nelements, nrho, nr; + double drho, dr, cut; + double *mass; + double **frho, **rhor, ***z2r; + }; + Setfl *setfl; + + struct Fs { + char **elements; + int nelements, nrho, nr; + double drho, dr, cut; + double *mass; + double **frho, ***rhor, ***z2r; + }; + Fs *fs; + + virtual void allocate(); + virtual void array2spline(); + void interpolate(int, double, double *, double **); + + virtual void read_file(char *); + virtual void file2array(); + + // stats required for load balancing + int n_non_complex_accumulated; // number of calculated atoms + double time_wall_accumulated; // time required for the atom calculation + double time_per_atom; // time for one calculation + + void calculate_time_per_atom(); + + bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_eam_fs_apip.cpp b/src/APIP/pair_eam_fs_apip.cpp new file mode 100644 index 0000000000..11fffeca1f --- /dev/null +++ b/src/APIP/pair_eam_fs_apip.cpp @@ -0,0 +1,365 @@ +/* ---------------------------------------------------------------------- + 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 authors: Tim Lau (MIT) for EAM/FS + David Immel (d.immel@fz-juelich.de, FZJ, Germany) for APIP +------------------------------------------------------------------------- */ + +#include "pair_eam_fs_apip.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "memory.h" +#include "potential_file_reader.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairEAMFSAPIP::PairEAMFSAPIP(LAMMPS *lmp) : PairEAMAPIP(lmp) +{ + one_coeff = 1; + manybody_flag = 1; + he_flag = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + read EAM Finnis-Sinclair file +------------------------------------------------------------------------- */ + +void PairEAMFSAPIP::coeff(int narg, char **arg) +{ + int i, j; + + if (!allocated) allocate(); + + if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients"); + + // insure I,J args are * * + + if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0) + error->all(FLERR, "Incorrect args for pair coefficients"); + + // read EAM Finnis-Sinclair file + + if (fs) { + for (i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + memory->destroy(fs->mass); + memory->destroy(fs->frho); + memory->destroy(fs->rhor); + memory->destroy(fs->z2r); + delete fs; + } + fs = new Fs(); + read_file(arg[2]); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + + for (i = 3; i < narg; i++) { + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; + continue; + } + for (j = 0; j < fs->nelements; j++) + if (strcmp(arg[i], fs->elements[j]) == 0) break; + if (j < fs->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); + } + + // clear setflag since coeff() called once with I,J = * * + + int n = atom->ntypes; + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) setflag[i][j] = 0; + + // set setflag i,j for type pairs where both are mapped to elements + // set mass of atom type if i = j + + int count = 0; + for (i = 1; i <= n; i++) { + for (j = i; j <= n; j++) { + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + if (i == j) atom->set_mass(FLERR, i, fs->mass[map[i]]); + count++; + } + scale[i][j] = 1.0; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + read a multi-element DYNAMO setfl file +------------------------------------------------------------------------- */ + +void PairEAMFSAPIP::read_file(char *filename) +{ + Fs *file = fs; + + // read potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs", unit_convert_flag); + + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int) values.count() != file->nelements + 1) + error->one(FLERR, "Incorrect element names in EAM potential file"); + + file->elements = new char *[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + if (he_flag) + values = reader.next_values(6); + else + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + if (he_flag) rhomax = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR, "Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + if (unit_convert) { + for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor; + } + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; + } + } + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + } + + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); + + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&rhomax, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char *[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + } + + // broadcast file->elements string array + for (int i = 0; i < file->nelements; i++) { + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); + } + + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); + } + } + + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } + } +} + +/* ---------------------------------------------------------------------- + copy read-in setfl potential to standard array format +------------------------------------------------------------------------- */ + +void PairEAMFSAPIP::file2array() +{ + int i, j, m, n; + int ntypes = atom->ntypes; + + // set function params directly from fs file + + nrho = fs->nrho; + nr = fs->nr; + drho = fs->drho; + dr = fs->dr; + if (he_flag) + rhomin = rhomax - (nrho - 1) * drho; + else + rhomax = (nrho - 1) * drho; + + // ------------------------------------------------------------------ + // setup frho arrays + // ------------------------------------------------------------------ + + // allocate frho arrays + // nfrho = # of fs elements + 1 for zero array + + nfrho = fs->nelements + 1; + memory->destroy(frho); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); + + // copy each element's frho to global frho + + for (i = 0; i < fs->nelements; i++) + for (m = 1; m <= nrho; m++) frho[i][m] = fs->frho[i][m]; + + // add extra frho of zeroes for non-EAM types to point to (pair hybrid) + // this is necessary b/c fp is still computed for non-EAM atoms + + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; + + // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to + // if atom type doesn't point to element (non-EAM atom in pair hybrid) + // then map it to last frho array of zeroes + + for (i = 1; i <= ntypes; i++) + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; + + // ------------------------------------------------------------------ + // setup rhor arrays + // ------------------------------------------------------------------ + + // allocate rhor arrays + // nrhor = square of # of fs elements + + nrhor = fs->nelements * fs->nelements; + memory->destroy(rhor); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); + + // copy each element pair rhor to global rhor + + n = 0; + for (i = 0; i < fs->nelements; i++) + for (j = 0; j < fs->nelements; j++) { + for (m = 1; m <= nr; m++) rhor[n][m] = fs->rhor[i][j][m]; + n++; + } + + // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to + // for fs files, there is a full NxN set of rhor arrays + // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used + + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j]; + + // ------------------------------------------------------------------ + // setup z2r arrays + // ------------------------------------------------------------------ + + // allocate z2r arrays + // nz2r = N*(N+1)/2 where N = # of fs elements + + nz2r = fs->nelements * (fs->nelements + 1) / 2; + memory->destroy(z2r); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); + + // copy each element pair z2r to global z2r, only for I >= J + + n = 0; + for (i = 0; i < fs->nelements; i++) + for (j = 0; j <= i; j++) { + for (m = 1; m <= nr; m++) z2r[n][m] = fs->z2r[i][j][m]; + n++; + } + + // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to + // set of z2r arrays only fill lower triangular Nelement matrix + // value = n = sum over rows of lower-triangular matrix until reach irow,icol + // swap indices when irow < icol to stay lower triangular + // if map = -1 (non-EAM atom in pair hybrid): + // type2z2r is not used by non-opt + // but set type2z2r to 0 since accessed by opt + + int irow, icol; + for (i = 1; i <= ntypes; i++) { + for (j = 1; j <= ntypes; j++) { + irow = map[i]; + icol = map[j]; + if (irow == -1 || icol == -1) { + type2z2r[i][j] = 0; + continue; + } + if (irow < icol) { + irow = map[j]; + icol = map[i]; + } + n = 0; + for (m = 0; m < irow; m++) n += m + 1; + n += icol; + type2z2r[i][j] = n; + } + } +} diff --git a/src/APIP/pair_eam_fs_apip.h b/src/APIP/pair_eam_fs_apip.h new file mode 100644 index 0000000000..07da2b63d9 --- /dev/null +++ b/src/APIP/pair_eam_fs_apip.h @@ -0,0 +1,48 @@ +/* -*- 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: Tim Lau (MIT) for EAM/FS + David Immel (d.immel@fz-juelich.de, FZJ, Germany) for APIP +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(eam/fs/apip,PairEAMFSAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_EAM_FS_APIP_H +#define LMP_PAIR_EAM_FS_APIP_H + +#include "pair_eam_apip.h" + +namespace LAMMPS_NS { + +// need virtual public b/c of how eam/fs/opt inherits from it + +class PairEAMFSAPIP : virtual public PairEAMAPIP { + public: + PairEAMFSAPIP(class LAMMPS *); + + void coeff(int, char **) override; + + protected: + void read_file(char *) override; + void file2array() override; + int he_flag; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_lambda_input_apip.cpp b/src/APIP/pair_lambda_input_apip.cpp new file mode 100644 index 0000000000..e6abfb317d --- /dev/null +++ b/src/APIP/pair_lambda_input_apip.cpp @@ -0,0 +1,218 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_lambda_input_apip.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLambdaInputAPIP::PairLambdaInputAPIP(LAMMPS *lmp) : Pair(lmp), fix_lambda(nullptr), cut(nullptr) +{ + + cut_global = -1; + ignore_group_bit = 0; + timer = 0; + n_calculations = 0; + time_per_atom = -1; +} + +/* ---------------------------------------------------------------------- */ + +PairLambdaInputAPIP::~PairLambdaInputAPIP() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + } +} + +/* ---------------------------------------------------------------------- */ +void PairLambdaInputAPIP::coeff(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + cut[i][j] = cut_global; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLambdaInputAPIP::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + for (int i = 1; i < n; i++) + for (int j = i; j < n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n, n, "pair:cutsq"); + memory->create(cut, n, n, "pair:cut"); +} + +/* ---------------------------------------------------------------------- */ + +void PairLambdaInputAPIP::compute(int eflag, int vflag) +{ + // basic stuff (see pair_zero) + ev_init(eflag, vflag); + if (vflag_fdotr) virial_fdotr_compute(); + + double timer_start = platform::walltime(); + + n_calculations += calculate_lambda_input(); + + timer += platform::walltime() - timer_start; + + fix_lambda->update_lambda_input_history(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLambdaInputAPIP::settings(int narg, char **arg) +{ + if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style lambda_input", error); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLambdaInputAPIP::init_style() +{ + if (!atom->apip_lambda_input_flag) + error->all(FLERR, "pair_lambda input requires an atom style with lambda_input"); + + // find fix lambda + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda/apip") == 0) { + fix_lambda = (FixLambdaAPIP *) modify->fix[i]; + count++; + } + } + if (count != 1) error->all(FLERR, "Exact one fix lambda required"); + + // get group whose input is ignored from fix lambda + ignore_group_bit = fix_lambda->group_bit_ignore_lambda_input; + + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLambdaInputAPIP::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } + return cut[i][j]; +} + +/** + * Compute lambda_input and write it to atom->apip_lambda_input. + * Count the number of computations and measure the compute time for + * fix atom_weight/apip. + */ + +int PairLambdaInputAPIP::calculate_lambda_input() +{ + int i, ii, inum; + int *ilist; + + inum = list->inum; + ilist = list->ilist; + + double *lambda_input = atom->apip_lambda_input; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + // "compute" and set lambda input + lambda_input[i] = 0; + } + // return number of calculations + return inum; +} + +/* ---------------------------------------------------------------------- + set return values for timers and counted particles +------------------------------------------------------------------------- */ + +void PairLambdaInputAPIP::calculate_time_per_atom() +{ + if (n_calculations > 0) + time_per_atom = timer / n_calculations; + else + time_per_atom = -1; + + // reset + timer = 0; + n_calculations = 0; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLambdaInputAPIP::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str, "lambda/input/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_lambda_input_apip.h b/src/APIP/pair_lambda_input_apip.h new file mode 100644 index 0000000000..c218ed01c0 --- /dev/null +++ b/src/APIP/pair_lambda_input_apip.h @@ -0,0 +1,64 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lambda/input/apip,PairLambdaInputAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_LAMBDA_INPUT_APIP_H +#define LMP_PAIR_LAMBDA_INPUT_APIP_H + +#include "fix_lambda_apip.h" +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLambdaInputAPIP : public Pair { + friend class FixLambdaAPIP; + + public: + PairLambdaInputAPIP(class LAMMPS *); + ~PairLambdaInputAPIP() override; + void compute(int, int) override; + virtual void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void *extract(const char *, int &) override; + + protected: + class FixLambdaAPIP *fix_lambda; // ptr to fix lambda to store the calculated lambda_input + + // pro forma pair style variables + double cut_global; + double **cut; + + double timer; // accumulated compute time + double time_per_atom; // compute time of one calculaiton + int n_calculations; // number of accumulated calculations + int ignore_group_bit; // groupbit of the group that must not be calculated + + void allocate(); + void calculate_time_per_atom(); + virtual int calculate_lambda_input(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_lambda_input_csp_apip.cpp b/src/APIP/pair_lambda_input_csp_apip.cpp new file mode 100644 index 0000000000..6397975393 --- /dev/null +++ b/src/APIP/pair_lambda_input_csp_apip.cpp @@ -0,0 +1,319 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_lambda_input_csp_apip.h" + +#include "atom.h" +#include "error.h" +#include "memory.h" +#include "neigh_list.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLambdaInputCSPAPIP::PairLambdaInputCSPAPIP(LAMMPS *lmp) : + PairLambdaInputAPIP(lmp), distsq(nullptr), nearest(nullptr) +{ + // set defaults + nnn = 0; + nnn_buffer = 0; + maxneigh = 0; + cut_csp_sq = -1; +} + +/* ---------------------------------------------------------------------- */ + +PairLambdaInputCSPAPIP::~PairLambdaInputCSPAPIP() +{ + if (copymode) return; + + memory->destroy(distsq); + memory->destroy(nearest); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLambdaInputCSPAPIP::settings(int narg, char **arg) +{ + double cut_csp = 5; + + // parse arguments + if (narg < 1) error->all(FLERR, "pair lambda_input/csp: lattice requires one argument"); + + if (strcmp(arg[0], "fcc") == 0) + nnn = 12; + else if (strcmp(arg[0], "bcc") == 0) + nnn = 8; + else + nnn = utils::inumeric(FLERR, arg[0], false, lmp); + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg], "cutoff") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "pair lambda_input/csp: threshold requires an argument"); + cut_csp = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else if (strcmp(arg[iarg], "N_buffer") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "pair lambda_input/csp: N_buffer requires an argument"); + nnn_buffer = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else + error->all(FLERR, "pair_lambda_input_csp: unknown argument {}", arg[iarg]); + } + + if (nnn <= 1 || nnn % 2) + error->all(FLERR, + "pair_lambda_input_csp: even number of neighbours > 1 for csp calculation required"); + if (cut_csp <= 0) error->all(FLERR, "pair_lambda_input_csp: cut_csp <= 0"); + if (nnn_buffer < 0) error->all(FLERR, "pair_lambda_input_csp: N_buffer negative"); + + cut_global = cut_csp; + cut_csp_sq = cut_csp * cut_csp; + + // reset cutoffs that have been explicitly set + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/** + * Compute CSP and write it to atom->apip_lambda_input. + * Count the number of computations and measure the compute time for + * fix atom_weight/apip. + */ + +int PairLambdaInputCSPAPIP::calculate_lambda_input() +{ + int i, j, k, ii, jj, kk, n, n_cutoff, inum, jnum; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, value; + int *ilist, *jlist, *numneigh, **firstneigh, *mask; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + mask = atom->mask; + + // npairs = number of unique pairs + + int nhalf = nnn / 2; + int nnn_all = nnn + nnn_buffer; + int npairs = nnn_all * (nnn_all - 1) / 2; + auto pairs = new double[npairs]; + + double **x = atom->x; + double *lambda_input = atom->apip_lambda_input; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + if (mask[i] & ignore_group_bit) { + // do not calculate the input as it is not used later + lambda_input[i] = 0; + continue; + } + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // ensure distsq and nearest arrays are long enough + + if (jnum > maxneigh) { + memory->destroy(distsq); + memory->destroy(nearest); + maxneigh = jnum; + memory->create(distsq, maxneigh, "pair lambda_input/csp:distsq"); + memory->create(nearest, maxneigh, "pair lambda_input/csp:nearest"); + } + + // loop over list of all neighbors within force cutoff + // distsq[] = distance sq to each + // nearest[] = atom indices of neighbors + + n_cutoff = 0; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + // do not use cutsq since cutsq may be quite large due to the maximum search of lambda + if (rsq < cut_csp_sq) { + distsq[n_cutoff] = rsq; + nearest[n_cutoff++] = j; + } + } + + if (n_cutoff >= nnn_all) { + // calculate the values of the centro symmetry parameter for this atom + + // store nnn_all nearest neighs in 1st nnn_all locations of distsq and nearest + + select2(nnn_all, n_cutoff, distsq, nearest); + + // R = Ri + Rj for each of npairs i,j pairs among nnn_all neighbors + // pairs = squared length of each R + + n = 0; + for (j = 0; j < nnn_all; j++) { + jj = nearest[j]; + for (k = j + 1; k < nnn_all; k++) { + kk = nearest[k]; + delx = x[jj][0] + x[kk][0] - 2.0 * xtmp; + dely = x[jj][1] + x[kk][1] - 2.0 * ytmp; + delz = x[jj][2] + x[kk][2] - 2.0 * ztmp; + pairs[n++] = delx * delx + dely * dely + delz * delz; + } + } + + // store nhalf smallest pair distances in 1st nhalf locations of pairs + + select(nhalf, npairs, pairs); + + // centrosymmetry = sum of nhalf smallest squared values + + // calculate centro symmetry parameter of this atom + value = 0.0; + for (j = 0; j < nhalf; j++) value += pairs[j]; + + } else { + // cannot calculate nnn/2 neighbour pairs + // -> just set a high value + value = 1000.0; + } + + // store cs for this atom + lambda_input[i] = value; + } + + delete[] pairs; + + // return number of calculations + return inum; +} + +/* ---------------------------------------------------------------------- + 2 select routines from Numerical Recipes (slightly modified) + find k smallest values in array of length n + 2nd routine sorts auxiliary array at same time +------------------------------------------------------------------------- */ + +void PairLambdaInputCSPAPIP::select(int k, int n, double *arr) +{ + int i, ir, j, l, mid; + double a; + + arr--; + l = 1; + ir = n; + for (;;) { + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { std::swap(arr[l], arr[ir]); } + return; + } else { + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + if (arr[l] > arr[ir]) { std::swap(arr[l], arr[ir]); } + if (arr[l + 1] > arr[ir]) { std::swap(arr[l + 1], arr[ir]); } + if (arr[l] > arr[l + 1]) { std::swap(arr[l], arr[l + 1]); } + i = l + 1; + j = ir; + a = arr[l + 1]; + for (;;) { + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); + if (j < i) break; + std::swap(arr[i], arr[j]); + } + arr[l + 1] = arr[j]; + arr[j] = a; + if (j >= k) ir = j - 1; + if (j <= k) l = i; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLambdaInputCSPAPIP::select2(int k, int n, double *arr, int *iarr) +{ + int i, ir, j, l, mid, ia; + double a; + + arr--; + iarr--; + l = 1; + ir = n; + for (;;) { + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); + } + return; + } else { + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + std::swap(iarr[mid], iarr[l + 1]); + if (arr[l] > arr[ir]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); + } + if (arr[l + 1] > arr[ir]) { + std::swap(arr[l + 1], arr[ir]); + std::swap(iarr[l + 1], iarr[ir]); + } + if (arr[l] > arr[l + 1]) { + std::swap(arr[l], arr[l + 1]); + std::swap(iarr[l], iarr[l + 1]); + } + i = l + 1; + j = ir; + a = arr[l + 1]; + ia = iarr[l + 1]; + for (;;) { + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); + if (j < i) break; + std::swap(arr[i], arr[j]); + std::swap(iarr[i], iarr[j]); + } + arr[l + 1] = arr[j]; + arr[j] = a; + iarr[l + 1] = iarr[j]; + iarr[j] = ia; + if (j >= k) ir = j - 1; + if (j <= k) l = i; + } + } +} diff --git a/src/APIP/pair_lambda_input_csp_apip.h b/src/APIP/pair_lambda_input_csp_apip.h new file mode 100644 index 0000000000..311c00ca7c --- /dev/null +++ b/src/APIP/pair_lambda_input_csp_apip.h @@ -0,0 +1,54 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lambda/input/csp/apip,PairLambdaInputCSPAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_LAMBDA_INPUT_CSP_APIP_H +#define LMP_PAIR_LAMBDA_INPUT_CSP_APIP_H + +#include "pair_lambda_input_apip.h" + +namespace LAMMPS_NS { + +class PairLambdaInputCSPAPIP : virtual public PairLambdaInputAPIP { + + public: + PairLambdaInputCSPAPIP(class LAMMPS *); + ~PairLambdaInputCSPAPIP(); + void settings(int, char **) override; + + protected: + // csp variables + double cut_csp_sq; ///< squared cutoff + int maxneigh; ///< number of atoms for which distsq and nearest are allocated + int nnn; ///< number of nearest neighbours that are used in the csp calculation + int nnn_buffer; ///< number of additional (to nnn) stored nearest neighbours + double *distsq; ///< distance sq to each neighbor + int *nearest; ///< atom indices of neighbors + + int calculate_lambda_input() override; + void select(int, int, double *); + void select2(int, int, double *, int *); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_lambda_zone_apip.cpp b/src/APIP/pair_lambda_zone_apip.cpp new file mode 100644 index 0000000000..2a002ede04 --- /dev/null +++ b/src/APIP/pair_lambda_zone_apip.cpp @@ -0,0 +1,309 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_lambda_zone_apip.h" + +#include "atom.h" +#include "error.h" +#include "fix.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLambdaZoneAPIP::PairLambdaZoneAPIP(LAMMPS *lmp) : Pair(lmp), cut(nullptr), lambda_ta(nullptr) +{ + // set defaults + + cut_global = cut_lo = cut_hi = cut_hi_sq = cut_width = lambda_non_group = -1; + groupbit = -1; + nmax_ta = 0; + + timer = 0; + n_calculations = 0; + time_per_atom = -1; +} + +/* ---------------------------------------------------------------------- */ + +PairLambdaZoneAPIP::~PairLambdaZoneAPIP() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + } + + if (nmax_ta > 0) memory->destroy(lambda_ta); +} + +/* ---------------------------------------------------------------------- */ +void PairLambdaZoneAPIP::coeff(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + cut[i][j] = cut_global; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLambdaZoneAPIP::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + for (int i = 1; i < n; i++) + for (int j = i; j < n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n, n, "pair:cutsq"); + memory->create(cut, n, n, "pair:cut"); +} + +/* ---------------------------------------------------------------------- */ + +void PairLambdaZoneAPIP::compute(int eflag, int vflag) +{ + // basic stuff (see pair_zero) + ev_init(eflag, vflag); + if (vflag_fdotr) virial_fdotr_compute(); + + calculate_lambda(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLambdaZoneAPIP::settings(int narg, char **arg) +{ + // parse arguments + if (narg != 1) error->all(FLERR, "pair_lambda_zone: expected 1 instead of {} arguments", narg); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + if (cut_global <= 0) error->all(FLERR, "pair_lambda_zone: cut_global = {} <= 0", cut_global); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLambdaZoneAPIP::init_style() +{ + if (!atom->apip_lambda_input_ta_flag) + error->all(FLERR, "pair_lambda_zone requires an atom style with lambda_input_ta"); + + // find fix lambda/apip + class Fix *fix_lambda = nullptr; + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda/apip") == 0) { + fix_lambda = modify->fix[i]; + count++; + } + } + if (count != 1) error->all(FLERR, "Exact one fix lambda required"); + + int dim = 0; + cut_lo = *((double *) fix_lambda->extract("fix_lambda:cut_lo", dim)); + cut_hi = *((double *) fix_lambda->extract("fix_lambda:cut_hi", dim)); + cut_hi_sq = *((double *) fix_lambda->extract("fix_lambda:cut_hi_sq", dim)); + cut_width = *((double *) fix_lambda->extract("fix_lambda:cut_width", dim)); + lambda_non_group = *((double *) fix_lambda->extract("fix_lambda:lambda_non_group", dim)); + groupbit = fix_lambda->groupbit; + + if (cut_hi > cut_global) error->all(FLERR, "The r_lambda_hi > neighbour_list_cutoff."); + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLambdaZoneAPIP::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } + return cut[i][j]; +} + +/** + * calculate new lambda with lambda_input_ta of own and ghost atoms. + * Search local maximum of neighbouring atoms for each atom. + * input: lambda_input_ta of own + ghost particles + * output: lambda_input_ta of own particles + */ + +void PairLambdaZoneAPIP::calculate_lambda() +{ + double timer_start = platform::walltime(); + + double xtmp, ytmp, ztmp, delx, dely, delz, lambda_tmp, rsq, lambda_new; + double **x, *lambda_input_ta; + int allnum, ii, i, nlocal, jnum, j, jj, loop_iterations; + int *ilist, *mask, *jlist, *numneigh, **firstneigh; + + mask = atom->mask; + x = atom->x; + lambda_input_ta = atom->apip_lambda_input_ta; + + nlocal = atom->nlocal; + + if (nlocal > nmax_ta) { + memory->destroy(lambda_ta); + nmax_ta = nlocal; + memory->create(lambda_ta, nmax_ta, "pair/lambda:lambda_ta"); + } + + // 1 set lambda for own particles + for (i = 0; i < nlocal; i++) { + lambda_ta[i] = (mask[i] & groupbit) ? lambda_input_ta[i] : lambda_non_group; + } + + // 2 loop over all atoms with non-simple lambda + loop_iterations = 0; + + if (cut_hi_sq > 0) { + ilist = list->ilist; + allnum = list->inum + list->gnum; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + // skip simple atoms and non-group atoms + // which do not influence the lambda_ta of neighbouring atoms + if (lambda_input_ta[i] == 1 || (!(mask[i] & groupbit))) { continue; } + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + lambda_tmp = 1 - lambda_input_ta[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + loop_iterations++; + + // 3 loop over neighbours to set their lambda_ta + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // it is not required to set lambda_ta of ghosts or non-group atoms + if (j >= nlocal || (!(mask[j] & groupbit))) { continue; } + + // the neighbour j is already complex -> skip + if (lambda_ta[j] == 0) { continue; } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq >= cut_hi_sq) { continue; } + + lambda_new = 1 - lambda_tmp * switching_function_poly_distance(sqrt(rsq)); + + // more complex lambda_ta found ? set lambda_ta for ngh + if (lambda_new < lambda_ta[j]) lambda_ta[j] = lambda_new; + } + } + } + + // copy calculated lambda max back to lambda_ta + for (i = 0; i < nlocal; i++) lambda_input_ta[i] = lambda_ta[i]; + + timer += platform::walltime() - timer_start; + n_calculations += loop_iterations; +} + +// helper function +// similar to cutoff_func_poly in ace_radial.cpp +// compare Phys Rev Mat 6, 013804 (2022) APPENDIX C: RADIAL AND CUTOFF FUNCTIONS 2. Cutoff function +// the first two derivatives of the switching function lambda vanishes at the boundaries of the switching region +double PairLambdaZoneAPIP::switching_function_poly_distance(double input) +{ + // calculate lambda + if (input <= cut_lo) { + return 1; + } else if (input >= cut_hi) { + return 0; + } else { + double deltatmp = 1 - 2 * (1 + (input - cut_hi) / (cut_width)); + return 0.5 + 7.5 / 2. * (deltatmp / 4. - pow(deltatmp, 3) / 6. + pow(deltatmp, 5) / 20.); + } +} + +/* ---------------------------------------------------------------------- + set return values for timers and counted particles +------------------------------------------------------------------------- */ + +void PairLambdaZoneAPIP::calculate_time_per_atom() +{ + if (n_calculations > 0) + time_per_atom = timer / n_calculations; + else + time_per_atom = -1; + + // reset + timer = 0; + n_calculations = 0; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLambdaZoneAPIP::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str, "lambda/zone/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_lambda_zone_apip.h b/src/APIP/pair_lambda_zone_apip.h new file mode 100644 index 0000000000..17249776ec --- /dev/null +++ b/src/APIP/pair_lambda_zone_apip.h @@ -0,0 +1,73 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lambda/zone/apip,PairLambdaZoneAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_LAMBDA_ZONE_APIP_H +#define LMP_PAIR_LAMBDA_ZONE_APIP_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLambdaZoneAPIP : public Pair { + friend class FixLambdaAPIP; + + public: + PairLambdaZoneAPIP(class LAMMPS *); + ~PairLambdaZoneAPIP() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void *extract(const char *, int &) override; + + protected: + // pro forma pair style variables + double **cut; + + // lambda calculation variables + double timer; ///< accumulated compute time + double time_per_atom; ///< compute time for one atom + int n_calculations; ///< number of accumulated computations + + double cut_global; ///< used cutoff + double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 + double cut_hi; ///< distance at which the cutoff function of the transition zone is 0 + double cut_width; ///< cut_hi - cut_lo + double cut_hi_sq; ///< cut_hi_sq * cut_hi_sq + double lambda_non_group; ///< lambda for atoms that are not in the group of the fix + int groupbit; ///< group for which lambda is calculated + + // variables for calculation + double *lambda_ta; ///< time averaged lambda input + int nmax_ta; ///< size of lambda_ta + + virtual void allocate(); + void calculate_time_per_atom(); + void calculate_lambda(); + double switching_function_poly_distance(double); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_pace_apip.cpp b/src/APIP/pair_pace_apip.cpp new file mode 100644 index 0000000000..f4a4485529 --- /dev/null +++ b/src/APIP/pair_pace_apip.cpp @@ -0,0 +1,609 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* +This file is a modified version of src/ML-PACE/pair_pace.cpp. + +Original copyright: +Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, + Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1, + Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1 + +^1: Ruhr-University Bochum, Bochum, Germany +^2: University of Cambridge, Cambridge, United Kingdom +^3: Sandia National Laboratories, Albuquerque, New Mexico, USA +^4: University of British Columbia, Vancouver, BC, Canada +*/ + +// +// Originally created by Lysogorskiy Yury on 27.02.20. +// Adaptive precision added by David Immel in 2025 +// (d.immel@fz-juelich.de, FZJ, Germany). +// + +#include "pair_pace_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +#include + +#include "ace-evaluator/ace_c_basis.h" +#include "ace-evaluator/ace_evaluator.h" +#include "ace-evaluator/ace_recursive.h" +#include "ace-evaluator/ace_version.h" +#include "ace/ace_b_basis.h" + +namespace LAMMPS_NS { +struct ACEImpl { + ACEImpl() : basis_set(nullptr), ace(nullptr) {} + ~ACEImpl() + { + delete basis_set; + delete ace; + } + ACECTildeBasisSet *basis_set; + ACERecursiveEvaluator *ace; +}; +} // namespace LAMMPS_NS + +using namespace LAMMPS_NS; +using namespace MathConst; + +static char const *const elements_pace[] = { + "X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", + "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", + "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", + "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", + "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", + "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", + "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"}; +static constexpr int elements_num_pace = sizeof(elements_pace) / sizeof(const char *); + +static int AtomicNumberByName_pace(char *elname) +{ + for (int i = 1; i < elements_num_pace; i++) + if (strcmp(elname, elements_pace[i]) == 0) return i; + return -1; +} + +/* ---------------------------------------------------------------------- */ +PairPACEAPIP::PairPACEAPIP(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + + nmax_corerep = 0; + flag_corerep_factor = 0; + corerep_factor = nullptr; + + aceimpl = new ACEImpl; + recursive = false; + + scale = nullptr; + + chunksize = 4096; + + // start of adaptive-precision modifications by DI + lambda_thermostat = true; + + n_computations_accumulated = 0; + time_wall_accumulated = 0; + time_per_atom = -1; + // end of adaptive-precision modifications by DI +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairPACEAPIP::~PairPACEAPIP() +{ + if (copymode) return; + + delete aceimpl; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(scale); + memory->destroy(corerep_factor); + } +} + +/** + * Set lambda_required based on lambda and lambda_const + * @return true if this calculation is not required + */ + +// written by DI. This function is required for the adaptive-precision. +int PairPACEAPIP::check_abort_condition(double *lambda, double *lambda_const, int *lambda_required, + int i) +{ + if ((lambda[i] == 1) && ((!lambda_thermostat) || (lambda_thermostat && lambda_const[i] == 1))) { + lambda_required[i] |= ApipLambdaRequired::NO_COMPLEX; + return 1; + } + lambda_required[i] |= ApipLambdaRequired::COMPLEX; + return 0; +} + +/** + * @return prefactor 1-lambda which is used for a precise ACE potential + */ + +// written by DI. This function is required for the adaptive-precision. +double PairPACEAPIP::compute_factor_lambda(double lambda) +{ + return 1 - lambda; +} + +/** + * @return atom->apip_e_precise which is used for a precise ACE potential + */ + +// written by DI. This function is required for the adaptive-precision. +double *PairPACEAPIP::get_e_ref_ptr() +{ + return atom->apip_e_precise; +} + +/* ---------------------------------------------------------------------- */ + +void PairPACEAPIP::compute(int eflag, int vflag) +{ + + // start of adaptive-precision modifications by DI + // start timers + double time_wall_start = platform::walltime(); + double *lambda = atom->apip_lambda; + int *lambda_required = atom->apip_lambda_required; + + double **f_const_lambda = nullptr; + double **f_dyn_lambda = nullptr; + double *e_ref = nullptr; + double *lambda_const = nullptr; + if (lambda_thermostat) { + f_const_lambda = atom->apip_f_const_lambda; + f_dyn_lambda = atom->apip_f_dyn_lambda; + e_ref = get_e_ref_ptr(); + lambda_const = atom->apip_lambda_const; + } + int n_computations = 0; + // end of adaptive-precision modifications by DI + + int i, j, ii, jj, inum, jnum; + double delx, dely, delz, evdwl; + double fij[3]; + int *ilist, *jlist, *numneigh, **firstneigh; + + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + + // number of atoms in cell + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + // inum: length of the neighborlists list + inum = list->inum; + + // ilist: list of "i" atoms for which neighbor lists exist + ilist = list->ilist; + + //numneigh: the length of each these neigbor list + numneigh = list->numneigh; + + // the pointer to the list of neighbors of "i" + firstneigh = list->firstneigh; + + if (flag_corerep_factor && atom->nlocal > nmax_corerep) { + memory->destroy(corerep_factor); + nmax_corerep = atom->nlocal; + memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep_factor"); + //zeroify array + memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor)); + } + + //determine the maximum number of neighbours + int max_jnum = 0; + int nei = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + jnum = numneigh[i]; + nei = nei + jnum; + if (jnum > max_jnum) max_jnum = jnum; + } + + aceimpl->ace->resize_neighbours_cache(max_jnum); + + //loop over atoms + for (ii = 0; ii < inum; ii++) { + i = list->ilist[ii]; + const int itype = type[i]; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // start of adaptive-precision modifications by DI + // Abort calculation when ace is not required for this atom. + // All force and energy contributions calculated in the following are weighted with + // 1-lambda when ace is used as precise potential (and with lambda if ace is used as simple potential). + // As this weighting factor can be 0, i.e. there is no contribution, one can abort the calculation + // of this atom in this case. + if (check_abort_condition(lambda, lambda_const, lambda_required, i)) { continue; } + n_computations++; + // set factor required for forces and for energy summation + // fast potential: lambda + // precise potential: 1-lambda + const double factor_lambda_i = compute_factor_lambda(lambda[i]); + const double factor_lambdaconst_i = + (lambda_thermostat ? compute_factor_lambda(lambda_const[i]) : 0); + // end of adaptive-precision modifications by DI + + // checking if neighbours are actually within cutoff range is done inside compute_atom + // mapping from LAMMPS atom types ('type' array) to ACE species is done inside compute_atom + // by using 'aceimpl->ace->element_type_mapping' array + // x: [r0 ,r1, r2, ..., r100] + // i = 0 ,1 + // jnum(0) = 50 + // jlist(neigh ind of 0-atom) = [1,2,10,7,99,25, .. 50 element in total] + + try { + aceimpl->ace->compute_atom(i, x, type, jnum, jlist); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + + if (flag_corerep_factor) corerep_factor[i] = 1 - aceimpl->ace->ace_fcut; + + // 'compute_atom' will update the `aceimpl->ace->e_atom` and `aceimpl->ace->neighbours_forces(jj, alpha)` arrays + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; + + fij[0] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 0); + fij[1] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 1); + fij[2] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 2); + + // start of adaptive-precision modifications by DI + // The force contributions fij need to be weighted with 1-lambda[i] + // (or lambda[i] in case of a fast ace potential). + f[i][0] += factor_lambda_i * fij[0]; + f[i][1] += factor_lambda_i * fij[1]; + f[i][2] += factor_lambda_i * fij[2]; + f[j][0] -= factor_lambda_i * fij[0]; + f[j][1] -= factor_lambda_i * fij[1]; + f[j][2] -= factor_lambda_i * fij[2]; + + if (lambda_thermostat) { + f_dyn_lambda[i][0] += factor_lambda_i * fij[0]; + f_dyn_lambda[i][1] += factor_lambda_i * fij[1]; + f_dyn_lambda[i][2] += factor_lambda_i * fij[2]; + f_dyn_lambda[j][0] -= factor_lambda_i * fij[0]; + f_dyn_lambda[j][1] -= factor_lambda_i * fij[1]; + f_dyn_lambda[j][2] -= factor_lambda_i * fij[2]; + f_const_lambda[i][0] += factor_lambdaconst_i * fij[0]; + f_const_lambda[i][1] += factor_lambdaconst_i * fij[1]; + f_const_lambda[i][2] += factor_lambdaconst_i * fij[2]; + f_const_lambda[j][0] -= factor_lambdaconst_i * fij[0]; + f_const_lambda[j][1] -= factor_lambdaconst_i * fij[1]; + f_const_lambda[j][2] -= factor_lambdaconst_i * fij[2]; + } + // end of adaptive-precision modifications by DI + + // tally per-atom virial contribution + if (vflag_either) + // following line of code modified by DI + ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, factor_lambda_i * fij[0], + factor_lambda_i * fij[1], factor_lambda_i * fij[2], -delx, -dely, -delz); + } + + // tally energy contribution + // start of adaptive-precision modifications by DI + if (eflag_either || lambda_thermostat) { + // The potential energy needs to be stored to apply the + // energy correction with the local thermostat. + if (e_ref) e_ref[i] = scale[itype][itype] * aceimpl->ace->e_atom; + // evdwl = energy of atom I + // The potential energy is weighted with lambda[i] as well. + evdwl = factor_lambda_i * scale[itype][itype] * aceimpl->ace->e_atom; + // end of adaptive-precision modifications by DI + ev_tally_full(i, 2.0 * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + + // end modifications YL + + // start of adaptive-precision modifications by DI + // stop timers + time_wall_accumulated += platform::walltime() - time_wall_start; + n_computations_accumulated += n_computations; + // end of adaptive-precision modifications by DI +} + +/* ---------------------------------------------------------------------- */ + +void PairPACEAPIP::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + memory->create(cutsq, n, n, "pair:cutsq"); + memory->create(scale, n, n, "pair:scale"); + map = new int[n]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairPACEAPIP::settings(int narg, char **arg) +{ + if (narg > 3) utils::missing_cmd_args(FLERR, "pair_style pace", error); + + // ACE potentials are parameterized in metal units + if (strcmp("metal", update->unit_style) != 0) + error->all(FLERR, "ACE potentials require 'metal' units"); + + recursive = true; // default evaluator style: RECURSIVE + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg], "recursive") == 0) { + recursive = true; + iarg += 1; + } else if (strcmp(arg[iarg], "product") == 0) { + recursive = false; + iarg += 1; + } else if (strcmp(arg[iarg], "chunksize") == 0) { + chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else + error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "ACE version: {}.{}.{}\n", VERSION_YEAR, VERSION_MONTH, VERSION_DAY); + if (recursive) + utils::logmesg(lmp, "Recursive evaluator is used by ACE\n"); + else + utils::logmesg(lmp, "Product evaluator is used by ACE\n"); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairPACEAPIP::coeff(int narg, char **arg) +{ + + if (!allocated) allocate(); + + map_element2type(narg - 3, arg + 3); + + auto potential_file_name = utils::get_potential_file_path(arg[2]); + + //load potential file + delete aceimpl->basis_set; + if (comm->me == 0) utils::logmesg(lmp, "Loading {}\n", potential_file_name); + // if potential is in ACEBBasisSet (YAML) format, then convert to ACECTildeBasisSet automatically + if (utils::strmatch(potential_file_name, ".*\\.yaml$")) { + ACEBBasisSet bBasisSet = ACEBBasisSet(potential_file_name); + ACECTildeBasisSet cTildeBasisSet = bBasisSet.to_ACECTildeBasisSet(); + aceimpl->basis_set = new ACECTildeBasisSet(cTildeBasisSet); + } else { + aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "Total number of basis functions\n"); + + for (SPECIES_TYPE mu = 0; mu < aceimpl->basis_set->nelements; mu++) { + int n_r1 = aceimpl->basis_set->total_basis_size_rank1[mu]; + int n = aceimpl->basis_set->total_basis_size[mu]; + utils::logmesg(lmp, "\t{}: {} (r=1) {} (r>1)\n", aceimpl->basis_set->elements_name[mu], n_r1, + n); + } + } + + // read args that map atom types to PACE elements + // map[i] = which element the Ith atom type is, -1 if not mapped + // map[0] is not used + + delete aceimpl->ace; + aceimpl->ace = new ACERecursiveEvaluator(); + aceimpl->ace->set_recursive(recursive); + aceimpl->ace->element_type_mapping.init(atom->ntypes + 1); + + const int n = atom->ntypes; + for (int i = 1; i <= n; i++) { + char *elemname = arg[2 + i]; + if (strcmp(elemname, "NULL") == 0) { + // species_type=-1 value will not reach ACE Evaluator::compute_atom, + // but if it will ,then error will be thrown there + aceimpl->ace->element_type_mapping(i) = -1; + map[i] = -1; + if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i); + } else { + int atomic_number = AtomicNumberByName_pace(elemname); + if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname); + SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname); + if (mu != -1) { + if (comm->me == 0) + utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i, + elemname, mu); + map[i] = mu; + // set up LAMMPS atom type to ACE species mapping for ace evaluator + aceimpl->ace->element_type_mapping(i) = mu; + } else { + error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname, + potential_file_name); + } + } + } + + // initialize scale factor + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) scale[i][j] = 1.0; + } + + aceimpl->ace->set_basis(*aceimpl->basis_set, 1); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairPACEAPIP::init_style() +{ + if (atom->tag_enable == 0) error->all(FLERR, "Pair style pace requires atom IDs"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style pace requires newton pair on"); + + // start of adaptive-precision modifications by DI + if (!atom->apip_lambda_required_flag) + error->all(FLERR, "pair style pace/apip requires an atom style with lambda_required."); + if (!atom->apip_lambda_flag) + error->all(FLERR, "Pair style pace/apip requires an atom style with lambda"); + // end of adaptive-precision modifications by DI + + // request a full neighbor list + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairPACEAPIP::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + //cutoff from the basis set's radial functions settings + scale[j][i] = scale[i][j]; + return aceimpl->basis_set->radial_functions->cut(map[i], map[j]); +} + +/** + * setup specific to this pair style + * Determine whether there is a fix lambda_thermostat/apip or not and set + * lambda_thermostat. + */ + +// written by DI. This function is required for the adaptive-precision. +void PairPACEAPIP::setup() +{ + if (modify->get_fix_by_style("^lambda_thermostat/apip$").size() == 0) { + lambda_thermostat = false; + } else { + lambda_thermostat = true; + if (!atom->apip_lambda_const_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with lambda_const for a local thermostat."); + if (!atom->apip_e_fast_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with e_simple for a local thermostat."); + if (!atom->apip_e_precise_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with e_complex for a local thermostat."); + if (!atom->apip_f_const_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + if (!atom->apip_f_dyn_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + } +} + +/** + * set return values for timers and number of computed particles + */ + +// written by DI. This function is required for the adaptive-precision. +void PairPACEAPIP::calculate_time_per_atom() +{ + if (n_computations_accumulated > 0) + time_per_atom = time_wall_accumulated / n_computations_accumulated; + else + time_per_atom = -1; + + // reset + time_wall_accumulated = 0; + n_computations_accumulated = 0; +} + +/* ---------------------------------------------------------------------- + extract method for extracting value of scale variable + ---------------------------------------------------------------------- */ +void *PairPACEAPIP::extract(const char *str, int &dim) +{ + dim = 0; + //check if str=="corerep_flag" then compute extrapolation grades on this iteration + if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor; + // DI: The following option is required for the adaptive precision. + if (strcmp(str, "pace/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + return nullptr; +} + +/* ---------------------------------------------------------------------- + peratom requests from FixPair + return ptr to requested data + also return ncol = # of quantites per atom + 0 = per-atom vector + 1 or more = # of columns in per-atom array + return NULL if str is not recognized +---------------------------------------------------------------------- */ +void *PairPACEAPIP::extract_peratom(const char *str, int &ncol) +{ + if (strcmp(str, "corerep") == 0) { + ncol = 0; + return (void *) corerep_factor; + } + + return nullptr; +} diff --git a/src/APIP/pair_pace_apip.h b/src/APIP/pair_pace_apip.h new file mode 100644 index 0000000000..a52a53171f --- /dev/null +++ b/src/APIP/pair_pace_apip.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* +This file is a modified version of src/ML-PACE/pair_pace.h. + +Original copyright: +Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, + Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1, + Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1 + +^1: Ruhr-University Bochum, Bochum, Germany +^2: University of Cambridge, Cambridge, United Kingdom +^3: Sandia National Laboratories, Albuquerque, New Mexico, USA +^4: University of British Columbia, Vancouver, BC, Canada +*/ + +// +// Originally created by Lysogorskiy Yury on 27.02.20. +// Adaptive precision added by David Immel in 2025 +// (d.immel@fz-juelich.de, FZJ, Germany). +// + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pace/apip,PairPACEAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_PACE_APIP_H +#define LMP_PAIR_PACE_APIP_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairPACEAPIP : public Pair { + public: + PairPACEAPIP(class LAMMPS *); + ~PairPACEAPIP() override; + + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void setup() override; + + void *extract(const char *, int &) override; + void *extract_peratom(const char *, int &) override; + + protected: + struct ACEImpl *aceimpl; + int nmax_corerep; + + virtual void allocate(); + double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) + int flag_corerep_factor; + + double **scale; + bool recursive; // "recursive" option for ACERecursiveEvaluator + + int chunksize; + + // start of adaptive-precision modifications by DI + virtual double *get_e_ref_ptr(); + virtual double compute_factor_lambda(double); + virtual int check_abort_condition(double *, double *, int *, int); + + bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat + + void calculate_time_per_atom(); + + // stats required for load balancing + int n_computations_accumulated; // number of accumulated computations + double time_wall_accumulated; // accumulated compute time + double time_per_atom; // average time of one computation + // end of adaptive-precision modifications by DI +}; +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_pace_fast_apip.cpp b/src/APIP/pair_pace_fast_apip.cpp new file mode 100644 index 0000000000..41bdb4a622 --- /dev/null +++ b/src/APIP/pair_pace_fast_apip.cpp @@ -0,0 +1,73 @@ +/* ---------------------------------------------------------------------- + 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_pace_fast_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" + +using namespace LAMMPS_NS; + +PairPACEFastAPIP::PairPACEFastAPIP(LAMMPS *lmp) : PairPACEAPIP(lmp) {} + +/** + * Set lambda_required based on lambda and lambda_const + * @return true if this calculation is not required + */ + +int PairPACEFastAPIP::check_abort_condition(double *lambda, double *lambda_const, + int *lambda_required, int i) +{ + if ((lambda[i] == 0) && ((!lambda_thermostat) || (lambda_thermostat && lambda_const[i] == 0))) { + lambda_required[i] |= ApipLambdaRequired::NO_SIMPLE; + return 1; + } + lambda_required[i] |= ApipLambdaRequired::SIMPLE; + return 0; +} + +/** + * @return prefactor lambda which is used for a fast ACE potential + */ + +double PairPACEFastAPIP::compute_factor_lambda(double lambda) +{ + return lambda; +} + +/** + * @return atom->apip_e_fast which is used for a fast ACE potential + */ + +double *PairPACEFastAPIP::get_e_ref_ptr() +{ + return atom->apip_e_fast; +} + +/* ---------------------------------------------------------------------- + extract method for extracting value of scale variable + ---------------------------------------------------------------------- */ +void *PairPACEFastAPIP::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + dim = 0; + if (strcmp(str, "pace/fast/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_pace_fast_apip.h b/src/APIP/pair_pace_fast_apip.h new file mode 100644 index 0000000000..dff0e4b4b2 --- /dev/null +++ b/src/APIP/pair_pace_fast_apip.h @@ -0,0 +1,44 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pace/fast/apip,PairPACEFastAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_PACE_FAST_APIP_H +#define LMP_PAIR_PACE_FAST_APIP_H + +#include "pair_pace_apip.h" + +namespace LAMMPS_NS { + +class PairPACEFastAPIP : public PairPACEAPIP { + public: + PairPACEFastAPIP(class LAMMPS *); + void *extract(const char *, int &) override; + + protected: + double *get_e_ref_ptr() override; + double compute_factor_lambda(double) override; + int check_abort_condition(double *, double *, int *, int) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_pace_precise_apip.cpp b/src/APIP/pair_pace_precise_apip.cpp new file mode 100644 index 0000000000..72224fbf02 --- /dev/null +++ b/src/APIP/pair_pace_precise_apip.cpp @@ -0,0 +1,73 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_pace_precise_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" + +using namespace LAMMPS_NS; + +PairPACEPreciseAPIP::PairPACEPreciseAPIP(LAMMPS *lmp) : PairPACEAPIP(lmp) {} + +/** + * Set lambda_required based on lambda and lambda_const + * @return true if this calculation is not required + */ + +int PairPACEPreciseAPIP::check_abort_condition(double *lambda, double *lambda_const, + int *lambda_required, int i) +{ + if ((lambda[i] == 1) && ((!lambda_thermostat) || (lambda_thermostat && lambda_const[i] == 1))) { + lambda_required[i] |= ApipLambdaRequired::NO_COMPLEX; + return 1; + } + lambda_required[i] |= ApipLambdaRequired::COMPLEX; + return 0; +} + +/** + * @return prefactor 1-lambda which is used for a precise ACE potential + */ + +double PairPACEPreciseAPIP::compute_factor_lambda(double lambda) +{ + return 1 - lambda; +} + +/** + * @return atom->apip_e_precise which is used for a precise ACE potential + */ + +double *PairPACEPreciseAPIP::get_e_ref_ptr() +{ + return atom->apip_e_precise; +} + +/* ---------------------------------------------------------------------- + extract method for extracting value of scale variable + ---------------------------------------------------------------------- */ +void *PairPACEPreciseAPIP::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + dim = 0; + if (strcmp(str, "pace/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_pace_precise_apip.h b/src/APIP/pair_pace_precise_apip.h new file mode 100644 index 0000000000..3c82cef389 --- /dev/null +++ b/src/APIP/pair_pace_precise_apip.h @@ -0,0 +1,44 @@ +/* -*- 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: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pace/precise/apip,PairPACEPreciseAPIP); +// clang-format on +#else + +#ifndef LMP_PAIR_PACE_PRECISE_APIP_H +#define LMP_PAIR_PACE_PRECISE_APIP_H + +#include "pair_pace_apip.h" + +namespace LAMMPS_NS { + +class PairPACEPreciseAPIP : public PairPACEAPIP { + public: + PairPACEPreciseAPIP(class LAMMPS *); + void *extract(const char *, int &) override; + + protected: + double *get_e_ref_ptr() override; + double compute_factor_lambda(double) override; + int check_abort_condition(double *, double *, int *, int) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp index 14841e6054..f91eee4558 100644 --- a/src/BODY/body_nparticle.cpp +++ b/src/BODY/body_nparticle.cpp @@ -110,15 +110,12 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble, // set ninteger, ndouble in bonus and allocate 2 vectors of ints, doubles if (ninteger != 1) - error->one(FLERR,"Incorrect # of integer values in " - "Bodies section of data file"); + error->one(FLERR,"Incorrect # of integer values in Bodies section of data file"); int nsub = ifile[0]; if (nsub < 1) - error->one(FLERR,"Incorrect integer value in " - "Bodies section of data file"); + error->one(FLERR,"Incorrect integer value in Bodies section of data file"); if (ndouble != 6 + 3*nsub) - error->one(FLERR,"Incorrect # of floating-point values in " - "Bodies section of data file"); + error->one(FLERR,"Incorrect # of floating-point values in Bodies section of data file"); bonus->ninteger = 1; bonus->ivalue = icp->get(bonus->iindex); @@ -139,8 +136,8 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble, double *inertia = bonus->inertia; double evectors[3][3]; int ierror = MathEigen::jacobi3(tensor,inertia,evectors); - if (ierror) error->one(FLERR, - "Insufficient Jacobi rotations for body nparticle"); + if (ierror) + error->one(FLERR, Error::NOLASTLINE, "Insufficient Jacobi rotations for body nparticle"); // if any principal moment < scaled EPSILON, set to 0.0 @@ -187,8 +184,7 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble, delta[0] = dfile[j]; delta[1] = dfile[j+1]; delta[2] = dfile[j+2]; - MathExtra::transpose_matvec(ex_space,ey_space,ez_space, - delta,&bonus->dvalue[k]); + MathExtra::transpose_matvec(ex_space,ey_space,ez_space,delta,&bonus->dvalue[k]); j += 3; k += 3; } @@ -289,16 +285,13 @@ int BodyNparticle::write_data_body(FILE *fp, double *buf) called by Molecule class which needs single body size ------------------------------------------------------------------------- */ -double BodyNparticle::radius_body(int /*ninteger*/, int ndouble, - int *ifile, double *dfile) +double BodyNparticle::radius_body(int /*ninteger*/, int ndouble, int *ifile, double *dfile) { int nsub = ifile[0]; if (nsub < 1) - error->one(FLERR,"Incorrect integer value in " - "Bodies section of data file"); + error->one(FLERR,"Incorrect integer value in Bodies section of data file"); if (ndouble != 6 + 3*nsub) - error->one(FLERR,"Incorrect # of floating-point values in " - "Bodies section of data file"); + error->one(FLERR,"Incorrect # of floating-point values in Bodies section of data file"); // sub-particle coords are relative to body center at (0,0,0) // offset = 6 for sub-particle coords diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h index 06bda4252e..e8977ec39c 100644 --- a/src/COLVARS/colvarproxy_lammps.h +++ b/src/COLVARS/colvarproxy_lammps.h @@ -50,6 +50,9 @@ class colvarproxy_lammps : public colvarproxy { colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp); ~colvarproxy_lammps() override; + // disable default and copy constructor + colvarproxy_lammps() = delete; + colvarproxy_lammps(const colvarproxy_lammps &) = delete; void init(); @@ -58,11 +61,6 @@ class colvarproxy_lammps : public colvarproxy { int setup() override; - // disable default and copy constructor - private: - colvarproxy_lammps() {}; - colvarproxy_lammps(const colvarproxy_lammps &) {}; - // methods for lammps to move data or trigger actions in the proxy public: bool total_forces_enabled() const override { return total_force_requested; }; diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 2d4090ea53..2a50a6fdda 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -129,6 +129,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : for (int i = 0; i < nmol; i++) { if (onemols[i]->xflag == 0) error->all(FLERR, "Fix pour molecule must have coordinates"); if (onemols[i]->typeflag == 0) error->all(FLERR, "Fix pour molecule must have atom types"); + if (onemols[i]->natoms <= 0) error->all(FLERR, "Fix pour molecule must have atoms"); if (ntype + onemols[i]->ntypes <= 0 || ntype + onemols[i]->ntypes > atom->ntypes) error->all(FLERR, "Invalid atom type in fix pour mol command"); @@ -249,7 +250,7 @@ void FixPour::init() delta = yhi - ylo; } double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) / grav; - nfreq = static_cast(t / update->dt + 0.5); + nfreq = std::lround(t / update->dt); // 1st insertion on next timestep @@ -701,6 +702,8 @@ void FixPour::pre_exchange() atom->nangles += (bigint) onemols[imol]->nangles * ninserted_mols; atom->ndihedrals += (bigint) onemols[imol]->ndihedrals * ninserted_mols; atom->nimpropers += (bigint) onemols[imol]->nimpropers * ninserted_mols; + // body particle molecule template must contain only one atom + atom->nbodies += (bigint) onemols[imol]->bodyflag * ninserted_mols; } if (maxtag_all >= MAXTAGINT) error->all(FLERR, "New atom IDs exceed maximum allowed ID"); } diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index a4e2aecdc4..53a9a3952c 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -572,7 +572,6 @@ double GranSubModNormalMDR::calculate_forces() double *sigmaxx = atom->dvector[index_sigmaxx]; double *sigmayy = atom->dvector[index_sigmayy]; double *sigmazz = atom->dvector[index_sigmazz]; - double *dRavg = atom->dvector[index_dRavg]; const int itag_true = atom->tag[gm->i]; // true i particle tag const int jtag_true = atom->tag[gm->j]; // true j particle tag diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 56aafe8a2c..9f7f82b514 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -559,9 +559,9 @@ double PairGranular::init_one(int i, int j) if (setflag[i][j] == 0) { - models_list[nmodels] = new GranularModel(lmp); + model = new GranularModel(lmp); + models_list[nmodels] = model; types_indices[i][j] = nmodels; - model = models_list[nmodels]; nmodels += 1; if (nmodels == maxmodels) prune_models(); diff --git a/src/KOKKOS/fix_reaxff_species_kokkos.cpp b/src/KOKKOS/fix_reaxff_species_kokkos.cpp index 7d742a8fa4..757ba42c52 100644 --- a/src/KOKKOS/fix_reaxff_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxff_species_kokkos.cpp @@ -53,7 +53,8 @@ void FixReaxFFSpeciesKokkos::init() { Pair* pair_kk = force->pair_match("^reax../kk",0); if (pair_kk == nullptr) - error->all(FLERR,"Cannot use fix reaxff/species/kk without pair_style reaxff/kk"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot use fix reaxff/species/kk without pair_style reaxff/kk"); FixReaxFFSpecies::init(); } diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp index e91d1bea9d..cbdf98ddaa 100644 --- a/src/KOKKOS/pair_mliap_kokkos.cpp +++ b/src/KOKKOS/pair_mliap_kokkos.cpp @@ -85,14 +85,24 @@ void PairMLIAPKokkos::compute(int eflag, int vflag) error->all(FLERR, "Incompatible model and descriptor element count"); ev_init(eflag, vflag, 0); - if (eflag_atom && (int)k_eatom.h_view.extent(0) < maxeatom) { - memoryKK->destroy_kokkos(k_eatom,eatom); - memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + if (eflag_atom) { + if ((int)k_eatom.h_view.extent(0) < maxeatom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + } else { + Kokkos::deep_copy(k_eatom.d_view,0); + k_eatom.modify(); + } } - if (vflag_atom && (int)k_vatom.h_view.extent(0) < maxeatom) { - memoryKK->destroy_kokkos(k_vatom,vatom); - memoryKK->create_kokkos(k_vatom,vatom,maxeatom,6,"pair:eatom"); + if (vflag_atom) { + if ((int)k_vatom.h_view.extent(0) < maxeatom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxeatom,6,"pair:eatom"); + } else { + Kokkos::deep_copy(k_vatom.d_view,0); + k_vatom.modify(); + } } data->generate_neighdata(list, eflag, vflag); @@ -406,8 +416,8 @@ int PairMLIAPKokkos::pack_forward_comm_kokkos( template template int PairMLIAPKokkos::pack_forward_comm_kokkos( - int nv, DAT::tdual_int_1d idx_v, DAT::tdual_xfloat_1d &fill, int int2, - int *intp, CommType *copy_to) { + int nv, DAT::tdual_int_1d idx_v, DAT::tdual_xfloat_1d &fill, int /*int2*/, + int */*intp*/, CommType *copy_to) { auto idx=idx_v.view(); auto val=fill.view(); int nf=vec_len; @@ -447,7 +457,7 @@ int PairMLIAPKokkos::pack_forward_comm(int nv, int* idx_v, double *f template template int PairMLIAPKokkos::pack_forward_comm(int nv, int* idx_v, double *fill, - int int2, int *intp, CommType *copy_to) + int /*int2*/, int */*intp*/, CommType *copy_to) { for (int i=0;ixprd / dx_lb + 0.5); - Nby = (int) (domain->yprd / dx_lb + 0.5); - Nbz = (int) (domain->zprd / dx_lb + 0.5); + Nbx = std::lround(domain->xprd / dx_lb); + Nby = std::lround(domain->yprd / dx_lb); + Nbz = std::lround(domain->zprd / dx_lb); //-------------------------------------------------------------------------- // Set the number of grid points in each dimension for the local subgrids. @@ -739,9 +739,9 @@ void FixLbFluid::init() // between runs. //-------------------------------------------------------------------------- int Nbx_now, Nby_now, Nbz_now; - Nbx_now = (int) (domain->xprd / dx_lb + 0.5); - Nby_now = (int) (domain->yprd / dx_lb + 0.5); - Nbz_now = (int) (domain->zprd / dx_lb + 0.5); + Nbx_now = std::lround(domain->xprd / dx_lb); + Nby_now = std::lround(domain->yprd / dx_lb); + Nbz_now = std::lround(domain->zprd / dx_lb); // If there are walls in the z-direction add an extra grid point. if (domain->periodicity[2] == 0) { Nbz_now += 1; } diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index fcef67b985..c073888806 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -206,7 +206,7 @@ void PairEAM::compute(int eflag, int vflag) if (rsq < cutforcesq) { jtype = type[j]; p = sqrt(rsq)*rdr + 1.0; - m = static_cast (p); + m = static_cast(p); m = MIN(m,nr-1); p -= m; p = MIN(p,1.0); @@ -232,7 +232,7 @@ void PairEAM::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; p = rho[i]*rdrho + 1.0; - m = static_cast (p); + m = static_cast(p); m = MAX(1,MIN(m,nrho-1)); p -= m; p = MIN(p,1.0); @@ -283,7 +283,7 @@ void PairEAM::compute(int eflag, int vflag) jtype = type[j]; r = sqrt(rsq); p = r*rdr + 1.0; - m = static_cast (p); + m = static_cast(p); m = MIN(m,nr-1); p -= m; p = MIN(p,1.0); @@ -636,10 +636,9 @@ void PairEAM::file2array() } // set nr,nrho from cutoff and spacings - // 0.5 is for round-off in divide - nr = static_cast (rmax/dr + 0.5); - nrho = static_cast (rhomax/drho + 0.5); + nr = std::lround(rmax/dr); + nrho = std::lround(rhomax/drho); // ------------------------------------------------------------------ // setup frho arrays @@ -662,7 +661,7 @@ void PairEAM::file2array() for (m = 1; m <= nrho; m++) { r = (m-1)*drho; p = r/file->drho + 1.0; - k = static_cast (p); + k = static_cast(p); k = MIN(k,file->nrho-2); k = MAX(k,2); p -= k; @@ -709,7 +708,7 @@ void PairEAM::file2array() for (m = 1; m <= nr; m++) { r = (m-1)*dr; p = r/file->dr + 1.0; - k = static_cast (p); + k = static_cast(p); k = MIN(k,file->nr-2); k = MAX(k,2); p -= k; @@ -759,7 +758,7 @@ void PairEAM::file2array() r = (m-1)*dr; p = r/ifile->dr + 1.0; - k = static_cast (p); + k = static_cast(p); k = MIN(k,ifile->nr-2); k = MAX(k,2); p -= k; @@ -772,7 +771,7 @@ void PairEAM::file2array() cof3*ifile->zr[k+1] + cof4*ifile->zr[k+2]; p = r/jfile->dr + 1.0; - k = static_cast (p); + k = static_cast(p); k = MIN(k,jfile->nr-2); k = MAX(k,2); p -= k; @@ -896,7 +895,7 @@ double PairEAM::single(int i, int j, int itype, int jtype, if (numforce[i] > 0) { p = rho[i]*rdrho + 1.0; - m = static_cast (p); + m = static_cast(p); m = MAX(1,MIN(m,nrho-1)); p -= m; p = MIN(p,1.0); @@ -908,7 +907,7 @@ double PairEAM::single(int i, int j, int itype, int jtype, r = sqrt(rsq); p = r*rdr + 1.0; - m = static_cast (p); + m = static_cast(p); m = MIN(m,nr-1); p -= m; p = MIN(p,1.0); diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index f5be7a041b..b2aa5f0dc1 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -1087,11 +1087,11 @@ int FixChargeRegulation::get_random_particle(int ptype, double charge, double rd double dx, dy, dz, distance_check; for (int i = 0; i < nlocal; i++) { dx = fabs(atom->x[i][0] - target[0]); - dx -= static_cast(1.0 * dx / (xhi - xlo) + 0.5) * (xhi - xlo); + dx -= std::lround(1.0 * dx / (xhi - xlo)) * (xhi - xlo); dy = fabs(atom->x[i][1] - target[1]); - dy -= static_cast(1.0 * dy / (yhi - ylo) + 0.5) * (yhi - ylo); + dy -= std::lround(1.0 * dy / (yhi - ylo)) * (yhi - ylo); dz = fabs(atom->x[i][2] - target[2]); - dz -= static_cast(1.0 * dz / (zhi - zlo) + 0.5) * (zhi - zlo); + dz -= std::lround(1.0 * dz / (zhi - zlo)) * (zhi - zlo); distance_check = dx * dx + dy * dy + dz * dz; if ((distance_check < rd * rd) && atom->type[i] == ptype && fabs(atom->q[i] - charge) < SMALL && atom->mask[i] != exclusion_group_bit) { @@ -1193,11 +1193,11 @@ int FixChargeRegulation::particle_number_xrd(int ptype, double charge, double rd double dx, dy, dz, distance_check; for (int i = 0; i < atom->nlocal; i++) { dx = fabs(atom->x[i][0] - target[0]); - dx -= static_cast(1.0 * dx / (xhi - xlo) + 0.5) * (xhi - xlo); + dx -= std::lround(1.0 * dx / (xhi - xlo)) * (xhi - xlo); dy = fabs(atom->x[i][1] - target[1]); - dy -= static_cast(1.0 * dy / (yhi - ylo) + 0.5) * (yhi - ylo); + dy -= std::lround(1.0 * dy / (yhi - ylo)) * (yhi - ylo); dz = fabs(atom->x[i][2] - target[2]); - dz -= static_cast(1.0 * dz / (zhi - zlo) + 0.5) * (zhi - zlo); + dz -= std::lround(1.0 * dz / (zhi - zlo)) * (zhi - zlo); distance_check = dx * dx + dy * dy + dz * dz; if ((distance_check < rd * rd) && atom->type[i] == ptype && fabs(atom->q[i] - charge) < SMALL && atom->mask[i] != exclusion_group_bit) { @@ -1283,10 +1283,10 @@ void FixChargeRegulation::restart(char *buf) int n = 0; auto list = (double *) buf; - seed = static_cast (list[n++]); + seed = static_cast(list[n++]); random_equal->reset(seed); - seed = static_cast (list[n++]); + seed = static_cast(list[n++]); random_unequal->reset(seed); nacid_attempts = list[n++]; diff --git a/src/MC/fix_neighbor_swap.cpp b/src/MC/fix_neighbor_swap.cpp deleted file mode 100644 index 0fedfc460e..0000000000 --- a/src/MC/fix_neighbor_swap.cpp +++ /dev/null @@ -1,921 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 authors: Jacob Tavenner -------------------------------------------------------------------------- */ - -#include "fix_neighbor_swap.h" - -#include "angle.h" -#include "atom.h" -#include "bond.h" -#include "citeme.h" -#include "comm.h" -#include "compute.h" -#include "compute_voronoi_atom.h" -#include "dihedral.h" -#include "domain.h" -#include "error.h" -#include "fix.h" -#include "force.h" -#include "group.h" -#include "improper.h" -#include "kspace.h" -#include "math_extra.h" -#include "math_special.h" -#include "memory.h" -#include "modify.h" -#include "neighbor.h" -#include "pair.h" -#include "random_park.h" -#include "region.h" -#include "update.h" - -#include -#include -#include -#include - -using namespace LAMMPS_NS; -using namespace FixConst; -using MathExtra::distsq3; -using MathSpecial::square; - -static const char cite_fix_neighbor_swap[] = - "fix neighbor/swap command: doi:10.1016/j.commatsci.2022.111929\n\n" - "@Article{Tavenner2023111929,\n" - " author = {Jacob P. Tavenner and Mikhail I. Mendelev and John W. Lawson},\n" - " title = {Molecular dynamics based kinetic Monte Carlo simulation for accelerated " - "diffusion},\n" - " journal = {Computational Materials Science},\n" - " year = {2023},\n" - " volume = {218},\n" - " pages = {111929}\n" - " url = {https://dx.doi.org/10.1016/j.commatsci.2022.111929}\n" - "}\n\n"; - -/* ---------------------------------------------------------------------- */ - -FixNeighborSwap::FixNeighborSwap(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), region(nullptr), idregion(nullptr), type_list(nullptr), rate_list(nullptr), - qtype(nullptr), sqrt_mass_ratio(nullptr), voro_neighbor_list(nullptr), - local_swap_iatom_list(nullptr), local_swap_neighbor_list(nullptr), - local_swap_type_list(nullptr), local_swap_probability(nullptr), random_equal(nullptr), - id_voro(nullptr), c_voro(nullptr), c_pe(nullptr) -{ - if (narg < 10) utils::missing_cmd_args(FLERR, "fix neighbor/swap", error); - - dynamic_group_allow = 1; - - vector_flag = 1; - size_vector = 2; - global_freq = 1; - extvector = 0; - restart_global = 1; - time_depend = 1; - - ke_flag = 1; - diff_flag = 0; - rates_flag = 0; - nswaptypes = 0; - - if (lmp->citeme) lmp->citeme->add(cite_fix_neighbor_swap); - - // required args - - nevery = utils::inumeric(FLERR, arg[3], false, lmp); - ncycles = utils::inumeric(FLERR, arg[4], false, lmp); - seed = utils::inumeric(FLERR, arg[5], false, lmp); - double temperature = utils::numeric(FLERR, arg[6], false, lmp); - double r_0 = utils::inumeric(FLERR, arg[7], false, lmp); - - if (nevery <= 0) - error->all(FLERR, 3, "Illegal fix neighbor/swap command nevery value: {}", nevery); - if (ncycles < 0) - error->all(FLERR, 4, "Illegal fix neighbor/swap command ncycles value: {}", ncycles); - if (seed <= 0) error->all(FLERR, 5, "Illegal fix neighbor/swap command seed value: {}", seed); - if (temperature <= 0.0) - error->all(FLERR, 6, "Illegal fix neighbor/swap command temperature value: {}", temperature); - if (r_0 <= 0.0) error->all(FLERR, 7, "Illegal fix neighbor/swap command R0 value: {}", r_0); - - // Voro compute check - - id_voro = utils::strdup(arg[8]); - c_voro = modify->get_compute_by_id(id_voro); - if (!c_voro) error->all(FLERR, 8, "Could not find compute voronoi ID {}", id_voro); - if (c_voro->local_flag == 0) - error->all(FLERR, 8, "Voronoi compute {} does not compute local info", id_voro); - if (c_voro->size_local_cols != 3) - error->all(FLERR, 8, "Voronoi compute {} does not compute i, j, sizes as expected", id_voro); - - beta = 1.0 / (force->boltz * temperature); - inv_r_0 = 1.0 / r_0; - - memory->create(type_list, atom->ntypes, "neighbor/swap:type_list"); - memory->create(rate_list, atom->ntypes, "neighbor/swap:rate_list"); - - // read options from end of input line - - options(narg - 9, &arg[9]); - - // random number generator, same for all procs - - random_equal = new RanPark(lmp, seed); - - // set up reneighboring - - force_reneighbor = 1; - next_reneighbor = update->ntimestep + 1; - - // zero out counters - - nswap_attempts = 0.0; - nswap_successes = 0.0; - - atom_swap_nmax = 0; - - // set comm size needed by this Fix - - if (atom->q_flag) - comm_forward = 2; - else - comm_forward = 1; -} - -/* ---------------------------------------------------------------------- */ - -FixNeighborSwap::~FixNeighborSwap() -{ - memory->destroy(type_list); - memory->destroy(rate_list); - memory->destroy(qtype); - memory->destroy(sqrt_mass_ratio); - memory->destroy(local_swap_iatom_list); - memory->destroy(local_swap_neighbor_list); - memory->destroy(local_swap_probability); - memory->destroy(local_swap_type_list); - delete[] idregion; - delete[] id_voro; - delete random_equal; -} - -/* ---------------------------------------------------------------------- - parse optional parameters at end of input line -------------------------------------------------------------------------- */ - -static const std::unordered_set known_keywords = {"region", "ke", "types", "diff", - "rates"}; -static bool is_keyword(const std::string &arg) -{ - return known_keywords.find(arg) != known_keywords.end(); -} - -void FixNeighborSwap::options(int narg, char **arg) -{ - if (narg < 0) utils::missing_cmd_args(FLERR, "fix neighbor/swap", error); - - int ioffset = 9; // first 9 arguments are fixed and handled in constructor - int iarg = 0; - while (iarg < narg) { - if (strcmp(arg[iarg], "region") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix neighbor/swap region", error); - delete[] idregion; - idregion = utils::strdup(arg[iarg + 1]); - region = domain->get_region_by_id(idregion); - if (!region) - error->all(FLERR, iarg + 1 + ioffset, "Region ID {} for fix neighbor/swap does not exist", - idregion); - iarg += 2; - } else if (strcmp(arg[iarg], "ke") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix neighbor/swap ke", error); - ke_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp); - iarg += 2; - } else if (strcmp(arg[iarg], "types") == 0) { - if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix neighbor/swap types", error); - if (diff_flag) - error->all(FLERR, iarg + ioffset, "Cannot use 'diff' and 'types' keywords together"); - iarg++; - nswaptypes = 0; - while (iarg < narg) { - if (is_keyword(arg[iarg])) break; - if (nswaptypes >= atom->ntypes) - error->all(FLERR, iarg + ioffset, "Too many arguments to fix neighbor/swap types"); - type_list[nswaptypes] = utils::expand_type_int(FLERR, arg[iarg], Atom::ATOM, lmp); - nswaptypes++; - iarg++; - } - } else if (strcmp(arg[iarg], "diff") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix neighbor/swap diff", error); - if (diff_flag) error->all(FLERR, iarg + ioffset, "Cannot use 'diff' keyword multiple times"); - if (nswaptypes != 0) - error->all(FLERR, iarg + ioffset, "Cannot use 'diff' and 'types' keywords together"); - type_list[nswaptypes] = utils::numeric(FLERR, arg[iarg + 1], false, lmp); - diff_flag = 1; - nswaptypes++; - iarg += 2; - } else if (strcmp(arg[iarg], "rates") == 0) { - if (iarg + atom->ntypes >= narg) - utils::missing_cmd_args(FLERR, "fix neighbor/swap rates", error); - iarg++; - int i = 0; - while (iarg < narg) { - if (is_keyword(arg[iarg])) break; - if (i >= atom->ntypes) error->all(FLERR, "Too many values for fix neighbor/swap rates"); - rate_list[i] = utils::numeric(FLERR, arg[iarg], false, lmp); - i++; - iarg++; - } - rates_flag = 1; - if (i != atom->ntypes) - error->all(FLERR, "Fix neighbor/swap rates keyword must have exactly {} arguments", - atom->ntypes); - } else { - error->all(FLERR, "Unknown fix neighbor/swap keyword: {}", arg[iarg]); - } - } - - // checks - if (!nswaptypes && !diff_flag) - error->all(FLERR, Error::NOLASTLINE, - "Must specify at either 'types' or 'diff' keyword with fix neighbor/swap"); - - if (nswaptypes < 2 && !diff_flag) - error->all(FLERR, Error::NOLASTLINE, - "Must specify at least 2 atom types in fix neighbor/swap 'types' keyword"); -} - -/* ---------------------------------------------------------------------- */ - -int FixNeighborSwap::setmask() -{ - int mask = 0; - mask |= PRE_EXCHANGE; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixNeighborSwap::init() -{ - c_pe = modify->get_compute_by_id("thermo_pe"); - if (!c_pe) error->all(FLERR, Error::NOLASTLINE, "Could not find 'thermo_pe' compute"); - - c_voro = modify->get_compute_by_id(id_voro); - if (!c_voro) - error->all(FLERR, Error::NOLASTLINE, "Could not find compute voronoi ID {}", id_voro); - - // set index and check validity of region - - if (idregion) { - region = domain->get_region_by_id(idregion); - if (!region) - error->all(FLERR, Error::NOLASTLINE, "Region {} for fix neighbor/swap does not exist", - idregion); - } - - for (int iswaptype = 0; iswaptype < nswaptypes; iswaptype++) - if (type_list[iswaptype] <= 0 || type_list[iswaptype] > atom->ntypes) - error->all(FLERR, Error::NOLASTLINE, "Invalid atom type in fix neighbor/swap command"); - - int *type = atom->type; - if (atom->q_flag) { - double qmax, qmin; - int firstall, first; - memory->create(qtype, nswaptypes, "neighbor/swap:qtype"); - for (int iswaptype = 0; iswaptype < nswaptypes; iswaptype++) { - first = 1; - for (int i = 0; i < atom->nlocal; i++) { - if (atom->mask[i] & groupbit) { - if (type[i] == type_list[iswaptype]) { - if (first > 0) { - qtype[iswaptype] = atom->q[i]; - first = 0; - } else if (qtype[iswaptype] != atom->q[i]) - first = -1; - } - } - } - MPI_Allreduce(&first, &firstall, 1, MPI_INT, MPI_MIN, world); - if (firstall < 0) - error->all(FLERR, Error::NOLASTLINE, - "All atoms of a swapped type must have the same charge"); - if (firstall > 0) - error->all(FLERR, Error::NOLASTLINE, - "At least one atom of each swapped type must be present to define charges"); - if (first) qtype[iswaptype] = -DBL_MAX; - MPI_Allreduce(&qtype[iswaptype], &qmax, 1, MPI_DOUBLE, MPI_MAX, world); - if (first) qtype[iswaptype] = DBL_MAX; - MPI_Allreduce(&qtype[iswaptype], &qmin, 1, MPI_DOUBLE, MPI_MIN, world); - if (qmax != qmin) - error->all(FLERR, Error::NOLASTLINE, "All atoms of a swapped type must have same charge."); - } - } - - memory->create(sqrt_mass_ratio, atom->ntypes + 1, atom->ntypes + 1, - "neighbor/swap:sqrt_mass_ratio"); - for (int itype = 1; itype <= atom->ntypes; itype++) - for (int jtype = 1; jtype <= atom->ntypes; jtype++) - sqrt_mass_ratio[itype][jtype] = sqrt(atom->mass[itype] / atom->mass[jtype]); - - // check to see if itype and jtype cutoffs are the same - // if not, reneighboring will be needed between swaps - - double **cutsq = force->pair->cutsq; - unequal_cutoffs = false; - for (int iswaptype = 0; iswaptype < nswaptypes; iswaptype++) - for (int jswaptype = 0; jswaptype < nswaptypes; jswaptype++) - for (int ktype = 1; ktype <= atom->ntypes; ktype++) - if (cutsq[type_list[iswaptype]][ktype] != cutsq[type_list[jswaptype]][ktype]) - unequal_cutoffs = true; - - // check that no swappable atoms are in atom->firstgroup - // swapping such an atom might not leave firstgroup atoms first - - if (atom->firstgroup >= 0) { - int *mask = atom->mask; - int firstgroupbit = group->bitmask[atom->firstgroup]; - - int flag = 0; - for (int i = 0; i < atom->nlocal; i++) - if ((mask[i] == groupbit) && (mask[i] && firstgroupbit)) flag = 1; - - int flagall; - MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world); - if (flagall) - error->all(FLERR, Error::NOLASTLINE, - "Cannot use fix neighbor/swap on atoms in atom_modify first group"); - } -} - -/* ---------------------------------------------------------------------- - attempt Monte Carlo swaps -------------------------------------------------------------------------- */ - -void FixNeighborSwap::pre_exchange() -{ - // just return if should not be called on this timestep - - if (next_reneighbor != update->ntimestep) return; - - // ensure current system is ready to compute energy - - if (domain->triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - comm->exchange(); - comm->borders(); - if (domain->triclinic) domain->lamda2x(atom->nlocal + atom->nghost); - if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(1); - - // energy_stored = energy of current state - // will be updated after accepted swaps - - energy_stored = energy_full(); - - // attempt Ncycle atom swaps - - int nsuccess = 0; - update_iswap_atoms_list(); - for (int i = 0; i < ncycles; i++) nsuccess += attempt_swap(); - - // udpate MC stats - - nswap_attempts += ncycles; - nswap_successes += nsuccess; - - next_reneighbor = update->ntimestep + nevery; -} - -/* ---------------------------------------------------------------------- - attempt a swap of a pair of atoms - compare before/after energy and accept/reject the swap -------------------------------------------------------------------------- */ - -int FixNeighborSwap::attempt_swap() -{ - if (niswap == 0) return 0; - - // pre-swap energy - - double energy_before = energy_stored; - - // pick a random atom i - - int i = pick_i_swap_atom(); - - // build nearest-neighbor list based on atom i - - build_i_neighbor_list(i); - if (njswap <= 0) return 0; - - // pick a neighbor atom j based on i neighbor list - jtype_selected = -1; - int j = pick_j_swap_neighbor(); - - int itype = type_list[0]; - int jtype = jtype_selected; - - // Accept swap if types are equal, no change to system - if (itype == jtype) { return 1; } - - // swap their properties - if (i >= 0) { - atom->type[i] = jtype; - if (atom->q_flag) atom->q[i] = qtype[jtype_selected]; - } - if (j >= 0) { - atom->type[j] = itype; - if (atom->q_flag) atom->q[j] = qtype[0]; - } - - // if unequal_cutoffs, call comm->borders() and rebuild neighbor list - // else communicate ghost atoms - // call to comm->exchange() is a no-op but clears ghost atoms - - if (unequal_cutoffs) { - if (domain->triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - comm->exchange(); - comm->borders(); - if (domain->triclinic) domain->lamda2x(atom->nlocal + atom->nghost); - if (modify->n_pre_neighbor) modify->pre_neighbor(); - neighbor->build(1); - } else { - comm->forward_comm(this); - } - - // post-swap energy - - double energy_after = energy_full(); - - // if swap accepted, return 1 - // if ke_flag, rescale atom velocities - - if (random_equal->uniform() < exp(beta * (energy_before - energy_after))) { - update_iswap_atoms_list(); - if (ke_flag) { - if (i >= 0) { - atom->v[i][0] *= sqrt_mass_ratio[itype][jtype]; - atom->v[i][1] *= sqrt_mass_ratio[itype][jtype]; - atom->v[i][2] *= sqrt_mass_ratio[itype][jtype]; - } - if (j >= 0) { - atom->v[j][0] *= sqrt_mass_ratio[jtype][itype]; - atom->v[j][1] *= sqrt_mass_ratio[jtype][itype]; - atom->v[j][2] *= sqrt_mass_ratio[jtype][itype]; - } - } - energy_stored = energy_after; - return 1; - } - - // swap not accepted, return 0 - // restore the swapped itype & jtype atoms - // do not need to re-call comm->borders() and rebuild neighbor list - // since will be done on next cycle or in Verlet when this fix finishes - - if (i >= 0) { - atom->type[i] = itype; - if (atom->q_flag) atom->q[i] = qtype[0]; - } - if (j >= 0) { - atom->type[j] = jtype; - if (atom->q_flag) atom->q[j] = qtype[jtype_selected]; - } - - return 0; -} - -/* ---------------------------------------------------------------------- - compute system potential energy -------------------------------------------------------------------------- */ - -double FixNeighborSwap::energy_full() -{ - int eflag = 1; - int vflag = 0; - - if (modify->n_pre_force) modify->pre_force(vflag); - - if (force->pair) force->pair->compute(eflag, vflag); - - if (atom->molecular != Atom::ATOMIC) { - if (force->bond) force->bond->compute(eflag, vflag); - if (force->angle) force->angle->compute(eflag, vflag); - if (force->dihedral) force->dihedral->compute(eflag, vflag); - if (force->improper) force->improper->compute(eflag, vflag); - } - - if (force->kspace) force->kspace->compute(eflag, vflag); - - if (modify->n_post_force_any) modify->post_force(vflag); - - update->eflag_global = update->ntimestep; - double total_energy = c_pe->compute_scalar(); - - return total_energy; -} - -/* ---------------------------------------------------------------------- -------------------------------------------------------------------------- */ - -int FixNeighborSwap::pick_i_swap_atom() -{ - tagint *id = atom->tag; - int i = -1; - - int iwhichglobal = static_cast(niswap * random_equal->uniform()); - if ((iwhichglobal >= niswap_before) && (iwhichglobal < niswap_before + niswap_local)) { - int iwhichlocal = iwhichglobal - niswap_before; - i = local_swap_iatom_list[iwhichlocal]; - MPI_Allreduce(&id[i], &id_center, 1, MPI_INT, MPI_MAX, world); - } else { - id_center = -1; - } - return i; -} - -/* ---------------------------------------------------------------------- -------------------------------------------------------------------------- */ - -int FixNeighborSwap::pick_j_swap_neighbor() -{ - int j = -1; - int jtype_selected_local = -1; - - // Generate random double from 0 to maximum global probability - double selected_prob = static_cast(global_probability * random_equal->uniform()); - - // Find which local swap atom corresponds to probability - if ((selected_prob >= prev_probability) && - (selected_prob < prev_probability + local_probability)) { - double search_prob = selected_prob - prev_probability; - for (int n = 0; n < njswap_local; n++) { - if (search_prob > local_swap_probability[n]) { - search_prob -= local_swap_probability[n]; - } else { - j = local_swap_neighbor_list[n]; - jtype_selected_local = local_swap_type_list[n]; - MPI_Allreduce(&jtype_selected_local, &jtype_selected, 1, MPI_INT, MPI_MAX, world); - return j; - } - } - error->all(FLERR, Error::NOLASTLINE, "Did not select local neighbor swap atom"); - } - - MPI_Allreduce(&jtype_selected_local, &jtype_selected, 1, MPI_INT, MPI_MAX, world); - return j; -} - -/* ---------------------------------------------------------------------- -------------------------------------------------------------------------- */ - -void FixNeighborSwap::build_i_neighbor_list(int i_center) -{ - int nghost = atom->nghost; - int nlocal = atom->nlocal; - int *type = atom->type; - double **x = atom->x; - tagint *id = atom->tag; - - // Allocate local_swap_neighbor_list size - - memory->sfree(local_swap_neighbor_list); - atom_swap_nmax = atom->nmax; - local_swap_neighbor_list = - (int *) memory->smalloc(atom_swap_nmax * sizeof(int), "MCSWAP:local_swap_neighbor_list"); - - memory->sfree(local_swap_probability); - local_swap_probability = (double *) memory->smalloc(atom_swap_nmax * sizeof(double), - "MCSWAP:local_swap_probability_list"); - - memory->sfree(local_swap_type_list); - local_swap_type_list = - (int *) memory->smalloc(atom_swap_nmax * sizeof(int), "MCSWAP:local_swap_type_list"); - - // Compute voronoi and access neighbor list - - c_voro->compute_local(); - - voro_neighbor_list = c_voro->array_local; - njswap_local = 0; - local_probability = 0.0; - - for (int n = 0; n < c_voro->size_local_rows; n++) { - - int temp_j_id = -1; - int temp_j = -1; - - // Find local voronoi entry with selected central atom - if ((int) voro_neighbor_list[n][0] == id_center) { - temp_j_id = voro_neighbor_list[n][1]; - temp_j = -1; - } else if (((int) voro_neighbor_list[n][1] == id_center) && (i_center < 0)) { - temp_j_id = voro_neighbor_list[n][0]; - temp_j = -1; - } else { - continue; - } - - // Find which local atom corresponds to neighbor - for (int j = 0; j < nlocal; j++) { - if (temp_j_id == id[j]) { - temp_j = j; - break; - } - } - - // If temp_j not on this processor, skip - if (temp_j < 0) continue; - - if (region) { - if (region->match(x[temp_j][0], x[temp_j][1], x[temp_j][2]) == 1) { - if (atom->mask[temp_j] & groupbit) { - if (diff_flag) { - // Calculate distance from i to each j, adjust probability of selection - - // Get distance if own center atom - double r = INFINITY; - - // Get local id of ghost center atom when ghost - for (int i = nlocal; i < nlocal + nghost; i++) { - double rtmp = sqrt(distsq3(x[temp_j], x[i])); - if ((id[i] == id_center) && (rtmp < r)) r = rtmp; - } - - if (rates_flag) { - local_swap_probability[njswap_local] = - rate_list[type[temp_j] - 1] * exp(-square(r * inv_r_0)); - } else { - local_swap_probability[njswap_local] = exp(-square(r * inv_r_0)); - } - local_probability += local_swap_probability[njswap_local]; - local_swap_type_list[njswap_local] = type[temp_j]; - local_swap_neighbor_list[njswap_local] = temp_j; - njswap_local++; - } else { - for (int jswaptype = 1; jswaptype < nswaptypes; jswaptype++) { - if (type[temp_j] == type_list[jswaptype]) { - // Calculate distance from i to each j, adjust probability of selection - // Get distance if own center atom - double r = INFINITY; - - // Get local id of ghost center atom when ghost - for (int i = nlocal; i < nlocal + nghost; i++) { - double rtmp = sqrt(distsq3(x[temp_j], x[i])); - if ((id[i] == id_center) && (rtmp < r)) r = rtmp; - } - - if (rates_flag) { - local_swap_probability[njswap_local] = - rate_list[type[temp_j] - 1] * exp(-square(r * inv_r_0)); - } else { - local_swap_probability[njswap_local] = exp(-square(r * inv_r_0)); - } - local_probability += local_swap_probability[njswap_local]; - - local_swap_type_list[njswap_local] = jswaptype; - local_swap_neighbor_list[njswap_local] = temp_j; - njswap_local++; - } - } - } - } - } - } else { - if (atom->mask[temp_j] & groupbit) { - if (diff_flag) { - // Calculate distance from i to each j, adjust probability of selection - // Get distance if own center atom - double r = INFINITY; - - // Get local id of ghost center atoms - for (int i = nlocal; i < nlocal + nghost; i++) { - double rtmp = sqrt(distsq3(x[temp_j], x[i])); - if ((id[i] == id_center) && (rtmp < r)) r = rtmp; - } - - if (rates_flag) { - local_swap_probability[njswap_local] = - rate_list[type[temp_j] - 1] * exp(-square(r * inv_r_0)); - } else { - local_swap_probability[njswap_local] = exp(-square(r * inv_r_0)); - } - local_probability += local_swap_probability[njswap_local]; - - local_swap_type_list[njswap_local] = type[temp_j]; - local_swap_neighbor_list[njswap_local] = temp_j; - njswap_local++; - } else { - for (int jswaptype = 1; jswaptype < nswaptypes; jswaptype++) { - if (type[temp_j] == type_list[jswaptype]) { - // Calculate distance from i to each j, adjust probability of selection - // Get distance if own center atom - double r = INFINITY; - - // Get local id of ghost center atom when ghost - for (int i = nlocal; i < nlocal + nghost; i++) { - double rtmp = sqrt(distsq3(x[temp_j], x[i])); - if ((id[i] == id_center) && (rtmp < r)) r = rtmp; - } - - if (rates_flag) { - local_swap_probability[njswap_local] = - rate_list[type[temp_j] - 1] * exp(-square(r * inv_r_0)); - } else { - local_swap_probability[njswap_local] = exp(-square(r * inv_r_0)); - } - local_probability += local_swap_probability[njswap_local]; - - local_swap_type_list[njswap_local] = jswaptype; - local_swap_neighbor_list[njswap_local] = temp_j; - njswap_local++; - } - } - } - } - } - } - - MPI_Allreduce(&njswap_local, &njswap, 1, MPI_INT, MPI_SUM, world); - MPI_Scan(&njswap_local, &njswap_before, 1, MPI_INT, MPI_SUM, world); - njswap_before -= njswap_local; - - MPI_Allreduce(&local_probability, &global_probability, 1, MPI_DOUBLE, MPI_SUM, world); - MPI_Scan(&local_probability, &prev_probability, 1, MPI_DOUBLE, MPI_SUM, world); - prev_probability -= local_probability; -} - -/* ---------------------------------------------------------------------- - update the list of swap atoms -------------------------------------------------------------------------- */ - -void FixNeighborSwap::update_iswap_atoms_list() -{ - int nlocal = atom->nlocal; - int *type = atom->type; - double **x = atom->x; - - if (atom->nmax > atom_swap_nmax) { - memory->sfree(local_swap_iatom_list); - atom_swap_nmax = atom->nmax; - local_swap_iatom_list = - (int *) memory->smalloc(atom_swap_nmax * sizeof(int), "MCSWAP:local_swap_iatom_list"); - } - - niswap_local = 0; - - if (region) { - - for (int i = 0; i < nlocal; i++) { - if (region->match(x[i][0], x[i][1], x[i][2]) == 1) { - if (atom->mask[i] & groupbit) { - if (type[i] == type_list[0]) { - local_swap_iatom_list[niswap_local] = i; - niswap_local++; - } - } - } - } - - } else { - for (int i = 0; i < nlocal; i++) { - if (atom->mask[i] & groupbit) { - if (type[i] == type_list[0]) { - local_swap_iatom_list[niswap_local] = i; - niswap_local++; - } - } - } - } - - MPI_Allreduce(&niswap_local, &niswap, 1, MPI_INT, MPI_SUM, world); - MPI_Scan(&niswap_local, &niswap_before, 1, MPI_INT, MPI_SUM, world); - niswap_before -= niswap_local; -} - -/* ---------------------------------------------------------------------- */ - -int FixNeighborSwap::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, - int * /*pbc*/) -{ - int i, j, m; - - int *type = atom->type; - double *q = atom->q; - - m = 0; - - if (atom->q_flag) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = type[j]; - buf[m++] = q[j]; - } - } else { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = type[j]; - } - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void FixNeighborSwap::unpack_forward_comm(int n, int first, double *buf) -{ - int i, m, last; - - int *type = atom->type; - double *q = atom->q; - - m = 0; - last = first + n; - - if (atom->q_flag) { - for (i = first; i < last; i++) { - type[i] = static_cast(buf[m++]); - q[i] = buf[m++]; - } - } else { - for (i = first; i < last; i++) type[i] = static_cast(buf[m++]); - } -} - -/* ---------------------------------------------------------------------- - return acceptance ratio -------------------------------------------------------------------------- */ - -double FixNeighborSwap::compute_vector(int n) -{ - if (n == 0) return nswap_attempts; - if (n == 1) return nswap_successes; - return 0.0; -} - -/* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -double FixNeighborSwap::memory_usage() -{ - double bytes = (double) atom_swap_nmax * sizeof(int); - return bytes; -} - -/* ---------------------------------------------------------------------- - pack entire state of Fix into one write -------------------------------------------------------------------------- */ - -void FixNeighborSwap::write_restart(FILE *fp) -{ - int n = 0; - double list[6]; - list[n++] = random_equal->state(); - list[n++] = ubuf(next_reneighbor).d; - list[n++] = nswap_attempts; - list[n++] = nswap_successes; - list[n++] = ubuf(update->ntimestep).d; - - if (comm->me == 0) { - int size = n * sizeof(double); - fwrite(&size, sizeof(int), 1, fp); - fwrite(list, sizeof(double), n, fp); - } -} - -/* ---------------------------------------------------------------------- - use state info from restart file to restart the Fix -------------------------------------------------------------------------- */ - -void FixNeighborSwap::restart(char *buf) -{ - int n = 0; - double *list = (double *) buf; - - seed = static_cast(list[n++]); - random_equal->reset(seed); - - next_reneighbor = (bigint) ubuf(list[n++]).i; - - nswap_attempts = static_cast(list[n++]); - nswap_successes = static_cast(list[n++]); - - bigint ntimestep_restart = (bigint) ubuf(list[n++]).i; - if (ntimestep_restart != update->ntimestep) - error->all(FLERR, Error::NOLASTLINE, - "Must not reset timestep when restarting fix neighbor/swap"); -} diff --git a/src/MC/fix_neighbor_swap.h b/src/MC/fix_neighbor_swap.h deleted file mode 100644 index f5d208f764..0000000000 --- a/src/MC/fix_neighbor_swap.h +++ /dev/null @@ -1,98 +0,0 @@ -/* -*- 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. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS -// clang-format off -FixStyle(neighbor/swap,FixNeighborSwap); -// clang-format on -#else - -#ifndef LMP_FIX_NEIGH_SWAP_H -#define LMP_FIX_NEIGH_SWAP_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixNeighborSwap : public Fix { - public: - FixNeighborSwap(class LAMMPS *, int, char **); - ~FixNeighborSwap(); - int setmask(); - void init(); - void pre_exchange(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - double compute_vector(int); - double memory_usage(); - void write_restart(FILE *); - void restart(char *); - - private: - int nevery, seed; - int ke_flag; // yes = conserve ke, no = do not conserve ke - int diff_flag; // yes = simulate diffusion of central atom, no = swap only to certain types - int rates_flag; // yes = use modified type rates, no = swap rates are equivilent across types - int ncycles; - int niswap, njswap; // # of i,j swap atoms on all procs - int niswap_local, njswap_local; // # of swap atoms on this proc - int niswap_before, njswap_before; // # of swap atoms on procs < this proc - class Region *region; // swap region - char *idregion; // swap region id - - int nswaptypes; - int jtype_selected; - int id_center; - double x_center; - double y_center; - double z_center; - int *type_list; - double *rate_list; - - double nswap_attempts; - double nswap_successes; - - bool unequal_cutoffs; - - int atom_swap_nmax; - double beta, inv_r_0; - double local_probability; // Total swap probability stored on this proc - double global_probability; // Total swap probability across all proc - double prev_probability; // Swap probability on proc < this proc - double *qtype; - double energy_stored; - double **sqrt_mass_ratio; - double **voro_neighbor_list; - int *local_swap_iatom_list; - int *local_swap_neighbor_list; - int *local_swap_type_list; // Type list index of atoms stored on this proc - double *local_swap_probability; - - class RanPark *random_equal; - - char *id_voro; - class Compute *c_voro, *c_pe; - - void options(int, char **); - int attempt_swap(); - double energy_full(); - int pick_i_swap_atom(); - int pick_j_swap_neighbor(); - void build_i_neighbor_list(int); - void update_iswap_atoms_list(); -}; - -} // namespace LAMMPS_NS - -#endif -#endif diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 56b99f72b0..0f828833a4 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -286,8 +286,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (nbody_on_file == "2B") { //2B block if (fp2nd_line.count() != 6) - error->all(FLERR, - "UF3: Expected 6 words on line {} of {} file but found {} word/s", + error->all(FLERR, "UF3: Expected 6 words on line {} of {} file but found {} word/s", line_counter, potf_name, fp2nd_line.count()); //get the elements @@ -604,7 +603,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(num_knots_2b); ValueTokenizer fp4th_line(temp_line); - if (fp4th_line.count() != num_knots_2b) + if ((int) fp4th_line.count() != num_knots_2b) error->all(FLERR, "UF3: Error reading the 2B potential block for {}-{}\n" "Expected {} numbers on 4th line of the block but found {} numbers", @@ -627,7 +626,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(num_of_coeff_2b); ValueTokenizer fp6th_line(temp_line); - if (fp6th_line.count() != num_of_coeff_2b) + if ((int) fp6th_line.count() != num_of_coeff_2b) error->all(FLERR, "UF3: Error reading the 2B potential block for {}-{}\n" "Expected {} numbers on 6th line of the block but found {} numbers", @@ -703,7 +702,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(num_knots_3b_jk); ValueTokenizer fp4th_line(temp_line); - if (fp4th_line.count() != num_knots_3b_jk) + if ((int) fp4th_line.count() != num_knots_3b_jk) error->all(FLERR, "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 4th line of the block but found {} " @@ -726,7 +725,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); - if (fp5th_line.count() != num_knots_3b_ik) + if ((int) fp5th_line.count() != num_knots_3b_ik) error->all(FLERR, "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 5th line of the block but found {} " @@ -749,7 +748,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); - if (fp6th_line.count() != num_knots_3b_ij) + if ((int) fp6th_line.count() != num_knots_3b_ij) error->all(FLERR, "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 6th line of the block but found {} " @@ -807,7 +806,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int j = 0; j < coeff_matrix_dim2; j++) { temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); - if (coeff_line.count() != coeff_matrix_elements_len) + if ((int) coeff_line.count() != coeff_matrix_elements_len) error->all(FLERR, "UF3: Error reading 3B potential block for {}-{}-{}\n" "Expected {} numbers on {}th line of the block but found {} " @@ -835,7 +834,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } } } // if #UF3 POT - } //while + } //while fclose(fp); //Set interaction of atom types of the same elements diff --git a/src/Makefile b/src/Makefile index 866c778aeb..c4eaa75a17 100644 --- a/src/Makefile +++ b/src/Makefile @@ -53,6 +53,7 @@ PACKAGE = \ kspace \ adios \ amoeba \ + apip \ asphere \ awpmd \ bocs \ @@ -219,6 +220,7 @@ PACKLIB = \ python \ voronoi \ adios \ + apip \ atc \ awpmd \ colvars \ @@ -246,6 +248,7 @@ PACKINT = atc awpmd colvars electrode gpu kokkos lepton ml-pod poems PACKEXT = \ adios \ + apip \ h5md \ kim \ machdyn \ diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp index f4a0903be4..600d2fd8fa 100644 --- a/src/PLUGIN/plugin.cpp +++ b/src/PLUGIN/plugin.cpp @@ -21,6 +21,7 @@ #include "force.h" #include "input.h" #include "modify.h" +#include "update.h" #include #include @@ -57,6 +58,9 @@ void Plugin::command(int narg, char **arg) } else if (cmd == "clear") { plugin_clear(lmp); + } else if (cmd == "restore") { + plugin_restore(lmp, false); + } else if (cmd == "list") { if (comm->me == 0) { int num = plugin_get_num_plugins(); @@ -67,15 +71,16 @@ void Plugin::command(int narg, char **arg) } } } else - error->all(FLERR, "Illegal plugin command"); + error->all(FLERR, "Unknown plugin command {}", cmd); } // auto-load DSOs from designated folder(s) void plugin_auto_load(LAMMPS *lmp) { #if defined(LMP_PLUGIN) + bool oldverbose = verbose; + verbose = false; for (const auto &plugin_dir : platform::list_pathenv("LAMMPS_PLUGIN_PATH")) { - verbose = false; int count = 0; for (const auto &file : platform::list_directory(plugin_dir)) { if (utils::strmatch(file, "\\plugin.so$")) @@ -83,6 +88,7 @@ void plugin_auto_load(LAMMPS *lmp) } if (lmp->comm->me == 0) utils::logmesg(lmp, "Loaded {} plugins from {}\n", count, plugin_dir); } + verbose = oldverbose; #endif } @@ -249,6 +255,23 @@ void plugin_register(lammpsplugin_t *plugin, void *ptr) } (*command_map)[plugin->name] = (Input::CommandCreator) plugin->creator.v1; + } else if (pstyle == "run") { + auto integrate_map = lmp->update->integrate_map; + if (integrate_map->find(plugin->name) != integrate_map->end()) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR, "Overriding built-in run style {} from plugin", plugin->name); + } + (*integrate_map)[plugin->name] = (Update::IntegrateCreator) plugin->creator.v2; + + } else if (pstyle == "min") { + auto minimize_map = lmp->update->minimize_map; + if (minimize_map->find(plugin->name) != minimize_map->end()) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR, "Overriding built-in minimize style {} from plugin", + plugin->name); + } + (*minimize_map)[plugin->name] = (Update::MinimizeCreator) plugin->creator.v1; + } else { utils::logmesg(lmp, "Loading plugins for {} styles not yet implemented\n", pstyle); pluginlist.pop_back(); @@ -272,7 +295,8 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp) (strcmp(style, "angle") != 0) && (strcmp(style, "dihedral") != 0) && (strcmp(style, "improper") != 0) && (strcmp(style, "kspace") != 0) && (strcmp(style, "compute") != 0) && (strcmp(style, "fix") != 0) && - (strcmp(style, "region") != 0) && (strcmp(style, "command") != 0)) { + (strcmp(style, "region") != 0) && (strcmp(style, "command") != 0) && + (strcmp(style, "run") != 0) && (strcmp(style, "min") != 0)) { if (me == 0) utils::logmesg(lmp, "Ignoring unload: {} is not a supported plugin style\n", style); return; @@ -301,9 +325,6 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp) std::string pstyle = style; if (pstyle == "pair") { - auto found = lmp->force->pair_map->find(name); - if (found != lmp->force->pair_map->end()) lmp->force->pair_map->erase(found); - // must delete pair style instance if in use if (lmp->force->pair_style) { @@ -314,87 +335,121 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp) } } - } else if (pstyle == "bond") { + auto found = lmp->force->pair_map->find(name); + if (found != lmp->force->pair_map->end()) lmp->force->pair_map->erase(found); - auto found = lmp->force->bond_map->find(name); - if (found != lmp->force->bond_map->end()) lmp->force->bond_map->erase(found); + } else if (pstyle == "bond") { // must delete bond style instance if in use if ((lmp->force->bond_style != nullptr) && (lmp->force->bond_match(name) != nullptr)) lmp->force->create_bond("none", 0); - } else if (pstyle == "angle") { + auto found = lmp->force->bond_map->find(name); + if (found != lmp->force->bond_map->end()) lmp->force->bond_map->erase(found); - auto found = lmp->force->angle_map->find(name); - if (found != lmp->force->angle_map->end()) lmp->force->angle_map->erase(found); + } else if (pstyle == "angle") { // must delete angle style instance if in use if ((lmp->force->angle_style != nullptr) && (lmp->force->angle_match(name) != nullptr)) lmp->force->create_angle("none", 0); - } else if (pstyle == "dihedral") { + auto found = lmp->force->angle_map->find(name); + if (found != lmp->force->angle_map->end()) lmp->force->angle_map->erase(found); - auto found = lmp->force->dihedral_map->find(name); - if (found != lmp->force->dihedral_map->end()) lmp->force->dihedral_map->erase(found); + } else if (pstyle == "dihedral") { // must delete dihedral style instance if in use if ((lmp->force->dihedral_style) && (lmp->force->dihedral_match(name) != nullptr)) lmp->force->create_dihedral("none", 0); - } else if (pstyle == "improper") { + auto found = lmp->force->dihedral_map->find(name); + if (found != lmp->force->dihedral_map->end()) lmp->force->dihedral_map->erase(found); - auto found = lmp->force->improper_map->find(name); - if (found != lmp->force->improper_map->end()) lmp->force->improper_map->erase(found); + } else if (pstyle == "improper") { // must delete improper style instance if in use if ((lmp->force->improper_style != nullptr) && (lmp->force->improper_match(name) != nullptr)) lmp->force->create_improper("none", 0); + auto found = lmp->force->improper_map->find(name); + if (found != lmp->force->improper_map->end()) lmp->force->improper_map->erase(found); + } else if (pstyle == "kspace") { + // must delete kspace style instance if in use + + if ((lmp->force->kspace_style != nullptr) && (lmp->force->kspace_match(name, 1) != nullptr)) + lmp->force->create_kspace("none", 0); + auto kspace_map = lmp->force->kspace_map; auto found = kspace_map->find(name); if (found != kspace_map->end()) kspace_map->erase(name); } else if (pstyle == "compute") { - auto compute_map = lmp->modify->compute_map; - auto found = compute_map->find(name); - if (found != compute_map->end()) compute_map->erase(name); - // must delete all compute instances using this compute style for (auto &icompute : lmp->modify->get_compute_by_style(name)) lmp->modify->delete_compute(icompute->id); - } else if (pstyle == "fix") { + auto compute_map = lmp->modify->compute_map; + auto found = compute_map->find(name); + if (found != compute_map->end()) compute_map->erase(name); - auto fix_map = lmp->modify->fix_map; - auto found = fix_map->find(name); - if (found != fix_map->end()) fix_map->erase(name); + } else if (pstyle == "fix") { // must delete all fix instances using this fix style for (auto &ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id); + auto fix_map = lmp->modify->fix_map; + auto found = fix_map->find(name); + if (found != fix_map->end()) fix_map->erase(name); + } else if (pstyle == "region") { + // must delete all region instances using this region style + + for (auto &iregion : lmp->domain->get_region_by_style(name)) + lmp->domain->delete_region(iregion); + auto region_map = lmp->domain->region_map; auto found = region_map->find(name); if (found != region_map->end()) region_map->erase(name); - for (auto &iregion : lmp->domain->get_region_by_style(name)) - lmp->domain->delete_region(iregion); - } else if (pstyle == "command") { auto command_map = lmp->input->command_map; auto found = command_map->find(name); if (found != command_map->end()) command_map->erase(name); + + } else if (pstyle == "run") { + + // must restore default run style if plugin style is in use + + if (strcmp(name, lmp->update->integrate_style) == 0) { + char *str = (char *) "verlet"; + lmp->update->create_integrate(1, &str, 1); + } + auto integrate_map = lmp->update->integrate_map; + auto found = integrate_map->find(name); + if (found != integrate_map->end()) integrate_map->erase(name); + + } else if (pstyle == "min") { + + // must restore default minimize style if plugin style is in use + + if (strcmp(name, lmp->update->minimize_style) == 0) { + char *str = (char *) "cg"; + lmp->update->create_minimize(1, &str, 1); + } + auto minimize_map = lmp->update->minimize_map; + auto found = minimize_map->find(name); + if (found != minimize_map->end()) minimize_map->erase(name); } // if reference count is down to zero, close DSO handle. @@ -404,18 +459,157 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp) #endif } +/* -------------------------------------------------------------------- + restore previously loaded plugins + -------------------------------------------------------------------- */ + +void plugin_restore(LAMMPS *lmp, bool warnflag) +{ + for (auto &plugin : pluginlist) { + if (lmp->comm->me == 0) + utils::logmesg(lmp, "Restoring plugin: {} by {}\n", plugin.info, plugin.author); + + std::string pstyle = plugin.style; + if (pstyle == "pair") { + auto pair_map = lmp->force->pair_map; + if (pair_map->find(plugin.name) != pair_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in pair style {} from plugin", plugin.name); + } + (*pair_map)[plugin.name] = (Force::PairCreator) plugin.creator.v1; + + } else if (pstyle == "bond") { + auto bond_map = lmp->force->bond_map; + if (bond_map->find(plugin.name) != bond_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in bond style {} from plugin", plugin.name); + } + (*bond_map)[plugin.name] = (Force::BondCreator) plugin.creator.v1; + + } else if (pstyle == "angle") { + auto angle_map = lmp->force->angle_map; + if (angle_map->find(plugin.name) != angle_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in angle style {} from plugin", plugin.name); + } + (*angle_map)[plugin.name] = (Force::AngleCreator) plugin.creator.v1; + + } else if (pstyle == "dihedral") { + auto dihedral_map = lmp->force->dihedral_map; + if (dihedral_map->find(plugin.name) != dihedral_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in dihedral style {} from plugin", + plugin.name); + } + (*dihedral_map)[plugin.name] = (Force::DihedralCreator) plugin.creator.v1; + + } else if (pstyle == "improper") { + auto improper_map = lmp->force->improper_map; + if (improper_map->find(plugin.name) != improper_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in improper style {} from plugin", + plugin.name); + } + (*improper_map)[plugin.name] = (Force::ImproperCreator) plugin.creator.v1; + + } else if (pstyle == "kspace") { + auto kspace_map = lmp->force->kspace_map; + if (kspace_map->find(plugin.name) != kspace_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in kspace style {} from plugin", + plugin.name); + } + (*kspace_map)[plugin.name] = (Force::KSpaceCreator) plugin.creator.v1; + + } else if (pstyle == "compute") { + auto compute_map = lmp->modify->compute_map; + if (compute_map->find(plugin.name) != compute_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in compute style {} from plugin", + plugin.name); + } + (*compute_map)[plugin.name] = (Modify::ComputeCreator) plugin.creator.v2; + + } else if (pstyle == "fix") { + auto fix_map = lmp->modify->fix_map; + if (fix_map->find(plugin.name) != fix_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in fix style {} from plugin", plugin.name); + } + (*fix_map)[plugin.name] = (Modify::FixCreator) plugin.creator.v2; + + } else if (pstyle == "region") { + auto region_map = lmp->domain->region_map; + if (region_map->find(plugin.name) != region_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in region style {} from plugin", + plugin.name); + } + (*region_map)[plugin.name] = (Domain::RegionCreator) plugin.creator.v2; + + } else if (pstyle == "command") { + auto command_map = lmp->input->command_map; + if (command_map->find(plugin.name) != command_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in command style {} from plugin", + plugin.name); + } + (*command_map)[plugin.name] = (Input::CommandCreator) plugin.creator.v1; + + } else if (pstyle == "run") { + auto integrate_map = lmp->update->integrate_map; + if (integrate_map->find(plugin.name) != integrate_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in run style {} from plugin", plugin.name); + } + (*integrate_map)[plugin.name] = (Update::IntegrateCreator) plugin.creator.v2; + + } else if (pstyle == "min") { + auto minimize_map = lmp->update->minimize_map; + if (minimize_map->find(plugin.name) != minimize_map->end()) { + if (warnflag && (lmp->comm->me == 0)) + lmp->error->warning(FLERR, "Overriding built-in minimize style {} from plugin", + plugin.name); + } + (*minimize_map)[plugin.name] = (Update::MinimizeCreator) plugin.creator.v1; + } + } +} + /* -------------------------------------------------------------------- unload all loaded plugins -------------------------------------------------------------------- */ void plugin_clear(LAMMPS *lmp) { - verbose = false; + bool oldverbose = verbose; + verbose = true; while (pluginlist.size() > 0) { auto p = pluginlist.begin(); plugin_unload(p->style, p->name, lmp); } - verbose = true; + verbose = oldverbose; +} + +/* -------------------------------------------------------------------- + unload all shared objects + -------------------------------------------------------------------- */ + +void plugin_finalize() +{ +#if defined(LMP_PLUGIN) + while (pluginlist.size() > 0) { + auto p = pluginlist.begin(); + + void *handle = p->handle; + plugin_erase(p->style, p->name); + + // if reference count is down to zero, close DSO handle. + + --dso_refcounter[handle]; + if (dso_refcounter[handle] == 0) { platform::dlclose(handle); } + } +#endif } /* -------------------------------------------------------------------- diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index 4d8d6c29f8..838f32581c 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -34,10 +34,12 @@ class Plugin : public Command { void plugin_auto_load(LAMMPS *); int plugin_load(const char *, LAMMPS *); void plugin_register(lammpsplugin_t *, void *); +void plugin_restore(LAMMPS *, bool); void plugin_unload(const char *, const char *, LAMMPS *); void plugin_erase(const char *, const char *); void plugin_clear(LAMMPS *); +void plugin_finalize(); int plugin_get_num_plugins(); int plugin_find(const char *, const char *); diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index e4ec8d74d8..fd165880e1 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -17,6 +17,7 @@ #include "python_impl.h" +#include "comm.h" #include "error.h" #include "input.h" #include "memory.h" @@ -62,6 +63,7 @@ using namespace LAMMPS_NS; enum { NONE, INT, DOUBLE, STRING, PTR }; +enum { VALUE, VARIABLE, INTERNALVAR }; /* ---------------------------------------------------------------------- */ @@ -94,20 +96,27 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) // Inform python intialization scheme of the mliappy module. // This -must- happen before python is initialized. int err = PyImport_AppendInittab("mliap_model_python_couple", PyInit_mliap_model_python_couple); - if (err) error->all(FLERR, "Could not register MLIAPPY embedded python module."); + if (err) + error->all(FLERR, Error::NOLASTLINE, "Could not register MLIAPPY embedded python module."); err = PyImport_AppendInittab("mliap_unified_couple", PyInit_mliap_unified_couple); - if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python module."); + if (err) + error->all(FLERR, Error::NOLASTLINE, + "Could not register MLIAPPY unified embedded python module."); #ifdef LMP_KOKKOS // Inform python intialization scheme of the mliappy module. // This -must- happen before python is initialized. err = PyImport_AppendInittab("mliap_model_python_couple_kokkos", PyInit_mliap_model_python_couple_kokkos); - if (err) error->all(FLERR, "Could not register MLIAPPY embedded python KOKKOS module."); + if (err) + error->all(FLERR, Error::NOLASTLINE, + "Could not register MLIAPPY embedded python KOKKOS module."); err = PyImport_AppendInittab("mliap_unified_couple_kokkos", PyInit_mliap_unified_couple_kokkos); - if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python KOKKOS module."); + if (err) + error->all(FLERR, Error::NOLASTLINE, + "Could not register MLIAPPY unified embedded python KOKKOS module."); #endif } #endif @@ -129,7 +138,7 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) PyUtils::GIL lock; PyObject *pModule = PyImport_AddModule("__main__"); - if (!pModule) error->all(FLERR, "Could not initialize embedded Python"); + if (!pModule) error->all(FLERR, Error::NOLASTLINE, "Could not initialize embedded Python"); pyMain = (void *) pModule; } @@ -158,23 +167,31 @@ void PythonImpl::command(int narg, char **arg) { if (narg < 2) utils::missing_cmd_args(FLERR, "python", error); - // if invoke is only keyword, invoke the previously defined function + // if invoke keyword is used, invoke the previously defined function - if (narg == 2 && strcmp(arg[1], "invoke") == 0) { + if (strcmp(arg[1], "invoke") == 0) { int ifunc = find(arg[0]); - if (ifunc < 0) error->all(FLERR, "Python invoke of unknown function: {}", arg[0]); + if (ifunc < 0) + error->all(FLERR, Error::ARGZERO, "Python invoke of unknown function: {}", arg[0]); char *str = nullptr; if (pfuncs[ifunc].noutput) { str = input->variable->pythonstyle(pfuncs[ifunc].ovarname, pfuncs[ifunc].name); if (!str) - error->all(FLERR, - "Python variable {} does not match variable {} " - "registered with Python function {}", - arg[0], pfuncs[ifunc].ovarname, pfuncs[ifunc].name); + error->all( + FLERR, Error::ARGZERO, + "Python variable {} does not match variable {} registered with Python function {}", + arg[0], pfuncs[ifunc].ovarname, pfuncs[ifunc].name); } - invoke_function(ifunc, str); + bool logreturn = false; + if (narg == 3 && strcmp(arg[2], "logreturn") == 0) logreturn = true; + + invoke_function(ifunc, str, nullptr); + + if (logreturn && str && (comm->me == 0)) + utils::logmesg(lmp, "Invoked python function {} returned {}\n", arg[0], str); + return; } @@ -189,7 +206,7 @@ void PythonImpl::command(int narg, char **arg) if (platform::file_is_readable(arg[1])) err = execute_file(arg[1]); else - error->all(FLERR, "Could not open python source file {} for processing", arg[1]); + error->all(FLERR, 1, "Could not open python source file {} for processing", arg[1]); } if (err) error->all(FLERR, "Failure in python source command"); @@ -213,7 +230,8 @@ void PythonImpl::command(int narg, char **arg) if (strcmp(arg[iarg], "input") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "python input", error); ninput = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (ninput < 0) error->all(FLERR, "Invalid number of python input arguments: {}", ninput); + if (ninput < 0) + error->all(FLERR, iarg + 1, "Invalid number of python input arguments: {}", ninput); iarg += 2; delete[] istr; istr = new char *[ninput]; @@ -232,7 +250,8 @@ void PythonImpl::command(int narg, char **arg) } else if (strcmp(arg[iarg], "length") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "python length", error); length_longstr = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (length_longstr <= 0) error->all(FLERR, "Invalid python return value length"); + if (length_longstr <= 0) + error->all(FLERR, iarg + 1, "Invalid python return value length {}", length_longstr); iarg += 2; } else if (strcmp(arg[iarg], "file") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "python file", error); @@ -247,15 +266,18 @@ void PythonImpl::command(int narg, char **arg) existflag = 1; iarg++; } else - error->all(FLERR, "Unknown python command keyword: {}", arg[iarg]); + error->all(FLERR, iarg, "Unknown python command keyword: {}", arg[iarg]); } if (pyfile && herestr) - error->all(FLERR, "Must not use python 'file' and 'here' keywords at the same time"); + error->all(FLERR, Error::NOLASTLINE, + "Must not use python 'file' and 'here' keywords at the same time"); if (pyfile && existflag) - error->all(FLERR, "Must not use python 'file' and 'exists' keywords at the same time"); + error->all(FLERR, Error::NOLASTLINE, + "Must not use python 'file' and 'exists' keywords at the same time"); if (herestr && existflag) - error->all(FLERR, "Must not use python 'here' and 'exists' keywords at the same time"); + error->all(FLERR, Error::NOLASTLINE, + "Must not use python 'here' and 'exists' keywords at the same time"); // create or overwrite entry in pfuncs vector with name = arg[0] @@ -273,13 +295,13 @@ void PythonImpl::command(int narg, char **arg) if (fp == nullptr) { PyUtils::Print_Errors(); - error->all(FLERR, "Could not open Python file: {}", pyfile); + error->all(FLERR, Error::NOLASTLINE, "Could not open Python file: {}", pyfile); } int err = PyRun_SimpleFile(fp, pyfile); if (err) { PyUtils::Print_Errors(); - error->all(FLERR, "Could not process Python file: {}", pyfile); + error->all(FLERR, Error::NOLASTLINE, "Could not process Python file: {}", pyfile); } fclose(fp); @@ -287,7 +309,7 @@ void PythonImpl::command(int narg, char **arg) int err = PyRun_SimpleString(herestr); if (err) { PyUtils::Print_Errors(); - error->all(FLERR, "Could not process Python string: {}", herestr); + error->all(FLERR, Error::NOLASTLINE, "Could not process Python string: {}", herestr); } } @@ -298,12 +320,12 @@ void PythonImpl::command(int narg, char **arg) if (!pFunc) { PyUtils::Print_Errors(); - error->all(FLERR, "Could not find Python function {}", pfuncs[ifunc].name); + error->all(FLERR, Error::NOLASTLINE, "Could not find Python function {}", pfuncs[ifunc].name); } if (!PyCallable_Check(pFunc)) { PyUtils::Print_Errors(); - error->all(FLERR, "Python function {} is not callable", pfuncs[ifunc].name); + error->all(FLERR, Error::NOLASTLINE, "Python function {} is not callable", pfuncs[ifunc].name); } pfuncs[ifunc].pFunc = (void *) pFunc; @@ -317,7 +339,7 @@ void PythonImpl::command(int narg, char **arg) /* ------------------------------------------------------------------ */ -void PythonImpl::invoke_function(int ifunc, char *result) +void PythonImpl::invoke_function(int ifunc, char *result, double *dvalue) { PyUtils::GIL lock; PyObject *pValue; @@ -331,44 +353,54 @@ void PythonImpl::invoke_function(int ifunc, char *result) PyObject *pArgs = PyTuple_New(ninput); if (!pArgs) - error->all(FLERR, "Could not prepare arguments for Python function {}", pfuncs[ifunc].name); + error->all(FLERR, Error::NOLASTLINE, "Could not prepare arguments for Python function {}", + pfuncs[ifunc].name); for (int i = 0; i < ninput; i++) { int itype = pfuncs[ifunc].itype[i]; if (itype == INT) { - if (pfuncs[ifunc].ivarflag[i]) { + if (pfuncs[ifunc].ivarflag[i] == VARIABLE) { str = input->variable->retrieve(pfuncs[ifunc].svalue[i]); if (!str) - error->all(FLERR, "Could not evaluate Python function {} input variable: {}", - pfuncs[ifunc].name, pfuncs[ifunc].svalue[i]); + error->all(FLERR, Error::NOLASTLINE, + "Could not evaluate Python function {} input variable: {}", pfuncs[ifunc].name, + pfuncs[ifunc].svalue[i]); pValue = PY_INT_FROM_LONG(PY_LONG_FROM_STRING(str)); + } else if (pfuncs[ifunc].ivarflag[i] == INTERNALVAR) { + double value = input->variable->compute_equal(pfuncs[ifunc].internal_var[i]); + pValue = PyLong_FromDouble(value); } else { pValue = PY_INT_FROM_LONG(pfuncs[ifunc].ivalue[i]); } } else if (itype == DOUBLE) { - if (pfuncs[ifunc].ivarflag[i]) { + if (pfuncs[ifunc].ivarflag[i] == VARIABLE) { str = input->variable->retrieve(pfuncs[ifunc].svalue[i]); if (!str) - error->all(FLERR, "Could not evaluate Python function {} input variable: {}", - pfuncs[ifunc].name, pfuncs[ifunc].svalue[i]); + error->all(FLERR, Error::NOLASTLINE, + "Could not evaluate Python function {} input variable: {}", pfuncs[ifunc].name, + pfuncs[ifunc].svalue[i]); pValue = PyFloat_FromDouble(std::stod(str)); + } else if (pfuncs[ifunc].ivarflag[i] == INTERNALVAR) { + double value = input->variable->compute_equal(pfuncs[ifunc].internal_var[i]); + pValue = PyFloat_FromDouble(value); } else { pValue = PyFloat_FromDouble(pfuncs[ifunc].dvalue[i]); } } else if (itype == STRING) { - if (pfuncs[ifunc].ivarflag[i]) { + if (pfuncs[ifunc].ivarflag[i] == VARIABLE) { str = input->variable->retrieve(pfuncs[ifunc].svalue[i]); if (!str) - error->all(FLERR, "Could not evaluate Python function {} input variable: {}", - pfuncs[ifunc].name, pfuncs[ifunc].svalue[i]); + error->all(FLERR, Error::NOLASTLINE, + "Could not evaluate Python function {} input variable: {}", pfuncs[ifunc].name, + pfuncs[ifunc].svalue[i]); pValue = PyUnicode_FromString(str); } else { pValue = PyUnicode_FromString(pfuncs[ifunc].svalue[i]); } } else if (itype == PTR) { - pValue = PyCapsule_New((void *)lmp, nullptr, nullptr); + pValue = PyCapsule_New((void *) lmp, nullptr, nullptr); } else { - error->all(FLERR, "Unsupported variable type: {}", itype); + error->all(FLERR, Error::NOLASTLINE, "Unsupported variable type: {}", itype); } PyTuple_SetItem(pArgs, i, pValue); } @@ -381,29 +413,37 @@ void PythonImpl::invoke_function(int ifunc, char *result) if (!pValue) { PyUtils::Print_Errors(); - error->one(FLERR, "Python evaluation of function {} failed", pfuncs[ifunc].name); + error->one(FLERR, Error::NOLASTLINE, "Python evaluation of function {} failed", + pfuncs[ifunc].name); } // function returned a value - // assign it to result string stored by python-style variable - // or if user specified a length, assign it to longstr + // if result is non-NULL, assign to result string stored by python-style variable + // or if value is string and user specified a length, assign it to longstr + // if dvalue is non-NULL, assign numeric value directly to dvalue if (pfuncs[ifunc].noutput) { int otype = pfuncs[ifunc].otype; if (otype == INT) { - auto value = fmt::format("{}", PY_INT_AS_LONG(pValue)); - strncpy(result, value.c_str(), Variable::VALUELENGTH - 1); + if (dvalue) *dvalue = (double) PY_INT_AS_LONG(pValue); + if (result) { + auto value = fmt::format("{}", PY_INT_AS_LONG(pValue)); + strncpy(result, value.c_str(), Variable::VALUELENGTH - 1); + } } else if (otype == DOUBLE) { - auto value = fmt::format("{:.15g}", PyFloat_AsDouble(pValue)); - strncpy(result, value.c_str(), Variable::VALUELENGTH - 1); + if (dvalue) *dvalue = PyFloat_AsDouble(pValue); + if (result) { + auto value = fmt::format("{:.15g}", PyFloat_AsDouble(pValue)); + strncpy(result, value.c_str(), Variable::VALUELENGTH - 1); + } } else if (otype == STRING) { const char *pystr = PyUnicode_AsUTF8(pValue); if (pfuncs[ifunc].longstr) strncpy(pfuncs[ifunc].longstr, pystr, pfuncs[ifunc].length_longstr); - else - strncpy(result, pystr, Variable::VALUELENGTH - 1); + if (result) strncpy(result, pystr, Variable::VALUELENGTH - 1); } } + Py_CLEAR(pValue); } @@ -416,15 +456,80 @@ int PythonImpl::find(const char *name) return -1; } -/* ------------------------------------------------------------------ */ +/* --------------------------------------------------------------------- + called by Variable class when a python-style variable is evaluated + this will call invoke_function() in this class + either via Variable::retrieve() or Variable::equalstyle + retrieve calls with numeric = 0, equalstyle with numeric = 1 + ensure name matches a Python function + ensure the Python function produces an output + ensure the Python function outputs to the matching python-style variable + ensure a string is returned only if retrieve() is the caller +--------------------------------------------------------------------- */ -int PythonImpl::variable_match(const char *name, const char *varname, int numeric) +int PythonImpl::function_match(const char *name, const char *varname, int numeric, Error *error) { int ifunc = find(name); - if (ifunc < 0) return -1; - if (pfuncs[ifunc].noutput == 0) return -2; - if (strcmp(pfuncs[ifunc].ovarname, varname) != 0) return -3; - if (numeric && pfuncs[ifunc].otype == STRING) return -4; + + if (ifunc < 0) + error->all(FLERR, Error::NOLASTLINE, "Python function {} specified by variable {} not found", + name, varname); + if (pfuncs[ifunc].noutput == 0) + error->all(FLERR, Error::NOLASTLINE, + "Python function {} for variable {} does not return a value", name, varname); + if (strcmp(pfuncs[ifunc].ovarname, varname) != 0) + error->all(FLERR, Error::NOLASTLINE, + "Python function {} and variable {} do not link to each other", name, varname); + if (numeric && pfuncs[ifunc].otype == STRING) + error->all(FLERR, Error::NOLASTLINE, "Python function {} for variable {} returns a string", + name, varname); + + return ifunc; +} + +/* --------------------------------------------------------------------- + called by Variable class when evaluating a Python wrapper function + which will call invoke_function() + either via equal-style or atom-style variable formula + the latter calls invoke_function() once per atom + same error checks as function_match() plus 2 new ones + ensure match of number of Python function args mapped to internal-style variables + ensure each internal-style variable still exists + must check now in case user input script deleted variables between runs + which could invalidate indices set in create_event() + other classes avoid this issue by setting variable indices in their init() method +--------------------------------------------------------------------- */ + +int PythonImpl::wrapper_match(const char *name, const char *varname, int narg, int *argvars, + Error *error) +{ + int ifunc = function_match(name, varname, 1, error); + if (ifunc < 0) return ifunc; + + int internal_count = 0; + for (int i = 0; i < pfuncs[ifunc].ninput; i++) + if (pfuncs[ifunc].ivarflag[i] == INTERNALVAR) internal_count++; + if (internal_count != narg) + error->all(FLERR, Error::NOLASTLINE, + "Python function {} does not use {} internal variable args", name, narg); + + // set argvars of internal-style variables for use by Variable class + // in Python wrapper functions + // also set internal_var for use by invoke_function() + // so that invoke_function() is as fast as possible for args which are internal-style vars + + int j = 0; + for (int i = 0; i < pfuncs[ifunc].ninput; i++) { + if (pfuncs[ifunc].ivarflag[i] == INTERNALVAR) { + int ivar = input->variable->find(pfuncs[ifunc].svalue[i]); + if (ivar < 0) + error->all(FLERR, Error::NOLASTLINE, "Python function {} cannot find internal variable {}", + name, pfuncs[ifunc].svalue[i]); + pfuncs[ifunc].internal_var[i] = ivar; + argvars[j++] = ivar; + } + } + return ifunc; } @@ -457,9 +562,10 @@ int PythonImpl::create_entry(char *name, int ninput, int noutput, int length_lon pfuncs[ifunc].noutput = noutput; if (!format && ninput + noutput) - error->all(FLERR, "Missing python format keyword"); + error->all(FLERR, Error::NOLASTLINE, "Missing python format keyword"); else if (format && ((int) strlen(format) != ninput + noutput)) - error->all(FLERR, "Input/output arguments ({}) and format characters ({}) are inconsistent", + error->all(FLERR, Error::NOLASTLINE, + "Input/output arguments ({}) and format characters ({}) are inconsistent", (ninput + noutput), strlen(format)); // process inputs as values or variables @@ -469,6 +575,7 @@ int PythonImpl::create_entry(char *name, int ninput, int noutput, int length_lon pfuncs[ifunc].ivalue = new int[ninput]; pfuncs[ifunc].dvalue = new double[ninput]; pfuncs[ifunc].svalue = new char *[ninput]; + pfuncs[ifunc].internal_var = new int[ninput]; for (int i = 0; i < ninput; i++) { pfuncs[ifunc].svalue[i] = nullptr; @@ -476,37 +583,60 @@ int PythonImpl::create_entry(char *name, int ninput, int noutput, int length_lon if (type == 'i') { pfuncs[ifunc].itype[i] = INT; if (utils::strmatch(istr[i], "^v_")) { - pfuncs[ifunc].ivarflag[i] = 1; + pfuncs[ifunc].ivarflag[i] = VARIABLE; pfuncs[ifunc].svalue[i] = utils::strdup(istr[i] + 2); + } else if (utils::strmatch(istr[i], "^iv_")) { + pfuncs[ifunc].ivarflag[i] = INTERNALVAR; + pfuncs[ifunc].svalue[i] = utils::strdup(istr[i] + 3); + char *vname = pfuncs[ifunc].svalue[i]; + int ivar = input->variable->find(vname); + // create internal variable if does not exist + if (ivar < 0) ivar = input->variable->internal_create(vname, 0.0); + if (!input->variable->internalstyle(ivar)) + error->all(FLERR, Error::NOLASTLINE, "Variable {} for python command is invalid style", + vname); } else { - pfuncs[ifunc].ivarflag[i] = 0; + pfuncs[ifunc].ivarflag[i] = VALUE; pfuncs[ifunc].ivalue[i] = utils::inumeric(FLERR, istr[i], false, lmp); } } else if (type == 'f') { pfuncs[ifunc].itype[i] = DOUBLE; if (utils::strmatch(istr[i], "^v_")) { - pfuncs[ifunc].ivarflag[i] = 1; + pfuncs[ifunc].ivarflag[i] = VARIABLE; pfuncs[ifunc].svalue[i] = utils::strdup(istr[i] + 2); + } else if (utils::strmatch(istr[i], "^iv_")) { + pfuncs[ifunc].ivarflag[i] = INTERNALVAR; + pfuncs[ifunc].svalue[i] = utils::strdup(istr[i] + 3); + char *vname = pfuncs[ifunc].svalue[i]; + int ivar = input->variable->find(vname); + // create internal variable if does not exist + if (ivar < 0) ivar = input->variable->internal_create(vname, 0.0); + if (!input->variable->internalstyle(ivar)) + error->all(FLERR, Error::NOLASTLINE, "Variable {} for python command is invalid style", + vname); } else { - pfuncs[ifunc].ivarflag[i] = 0; + pfuncs[ifunc].ivarflag[i] = VALUE; pfuncs[ifunc].dvalue[i] = utils::numeric(FLERR, istr[i], false, lmp); } } else if (type == 's') { pfuncs[ifunc].itype[i] = STRING; if (utils::strmatch(istr[i], "^v_")) { - pfuncs[ifunc].ivarflag[i] = 1; + pfuncs[ifunc].ivarflag[i] = VARIABLE; pfuncs[ifunc].svalue[i] = utils::strdup(istr[i] + 2); + } else if (utils::strmatch(istr[i], "^iv_")) { + error->all(FLERR, Error::NOLASTLINE, + "Input argument {} cannot be internal variable with string format", istr[i]); } else { - pfuncs[ifunc].ivarflag[i] = 0; + pfuncs[ifunc].ivarflag[i] = VALUE; pfuncs[ifunc].svalue[i] = utils::strdup(istr[i]); } } else if (type == 'p') { - pfuncs[ifunc].ivarflag[i] = 0; + pfuncs[ifunc].ivarflag[i] = VALUE; pfuncs[ifunc].itype[i] = PTR; if (strcmp(istr[i], "SELF") != 0) error->all(FLERR, "Invalid python command"); } else - error->all(FLERR, "Invalid python format character: {}", type); + error->all(FLERR, Error::NOLASTLINE, "Invalid python format character: {}", type); } // process output as value or variable @@ -523,17 +653,19 @@ int PythonImpl::create_entry(char *name, int ninput, int noutput, int length_lon else if (type == 's') pfuncs[ifunc].otype = STRING; else - error->all(FLERR, "Invalid python return format character: {}", type); + error->all(FLERR, Error::NOLASTLINE, "Invalid python return format character: {}", type); if (length_longstr) { if (pfuncs[ifunc].otype != STRING) - error->all(FLERR, "Python command length keyword cannot be used unless output is a string"); + error->all(FLERR, Error::NOLASTLINE, + "Python command length keyword cannot be used unless output is a string"); pfuncs[ifunc].length_longstr = length_longstr; pfuncs[ifunc].longstr = new char[length_longstr + 1]; pfuncs[ifunc].longstr[length_longstr] = '\0'; } - if (strstr(ostr, "v_") != ostr) error->all(FLERR, "Invalid python command"); + if (strstr(ostr, "v_") != ostr) + error->all(FLERR, Error::NOLASTLINE, "Invalid python output variable name {}", ostr); pfuncs[ifunc].ovarname = utils::strdup(ostr + 2); return ifunc; @@ -574,6 +706,7 @@ void PythonImpl::deallocate(int i) delete[] pfuncs[i].dvalue; for (int j = 0; j < pfuncs[i].ninput; j++) delete[] pfuncs[i].svalue[j]; delete[] pfuncs[i].svalue; + delete[] pfuncs[i].internal_var; delete[] pfuncs[i].ovarname; delete[] pfuncs[i].longstr; } diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h index 667980f8aa..5c3955afc6 100644 --- a/src/PYTHON/python_impl.h +++ b/src/PYTHON/python_impl.h @@ -25,9 +25,10 @@ class PythonImpl : protected Pointers, public PythonInterface { PythonImpl(class LAMMPS *); ~PythonImpl() override; void command(int, char **) override; - void invoke_function(int, char *) override; + void invoke_function(int, char *, double *) override; int find(const char *) override; - int variable_match(const char *, const char *, int) override; + int function_match(const char *, const char *, int, Error *) override; + int wrapper_match(const char *, const char *, int, int *, Error *) override; char *long_string(int) override; int execute_string(char *) override; int execute_file(char *) override; @@ -44,6 +45,7 @@ class PythonImpl : protected Pointers, public PythonInterface { int *ivalue; double *dvalue; char **svalue; + int *internal_var; // stores per-arg index of internal variable int otype; char *ovarname; char *longstr; diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 6ba6954541..f77f988408 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -3109,7 +3109,7 @@ void FixBondReact::update_everything() update_num_mega++; } MPI_Allreduce(MPI_IN_PLACE, &noccur[0], nreacts, MPI_INT, MPI_SUM, world); - reaction_count_total[rxnID] += noccur[rxnID]; + for (rxnID = 0; rxnID < nreacts; rxnID++) reaction_count_total[rxnID] += noccur[rxnID]; } else if (pass == 1) { for (int i = 0; i < global_megasize; i++) { rxnID = (int) global_mega_glove[0][i]; @@ -4238,6 +4238,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn) } if (twomol->xflag == 0) error->one(FLERR,"Fix bond/react: 'Coords' section required in post-reaction template when creating new atoms"); + if (atom->rmass_flag && !twomol->rmassflag) + error->one(FLERR, "Fix bond/react: 'Masses' section required in post-reaction template when creating new atoms if per-atom masses are defined."); } void FixBondReact::CustomCharges(int ifragment, int myrxn) diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 5ef25eb973..a55e6b044f 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -493,7 +493,7 @@ void FixQtpieReaxFF::init() error->all(FLERR,"Atom-style external electric field requires atom-style " "potential variable when used with fix {}", style); } else { - if (utils::strmatch(style,"^qeqr/reax") && comm->me == 0) + if (utils::strmatch(style,"^qeq/rel/reax") && comm->me == 0) error->warning(FLERR, "Use fix qeq/reaxff instead of fix {} when not using fix efield\n", style); } diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp index 7686c5ea23..86443da43b 100644 --- a/src/REAXFF/fix_reaxff_bonds.cpp +++ b/src/REAXFF/fix_reaxff_bonds.cpp @@ -29,6 +29,8 @@ #include "pair_reaxff.h" #include "reaxff_api.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; using namespace ReaxFF; @@ -83,6 +85,9 @@ int FixReaxFFBonds::setmask() void FixReaxFFBonds::setup(int /*vflag*/) { + if (atom->natoms > MAXSMALLINT) + error->all(FLERR, Error::NOLASTLINE, "Too many atoms for fix {}", style); + // only print output during setup() at the very beginning // to avoid duplicate outputs when using multiple run statements if (first_flag) end_of_step(); @@ -94,8 +99,9 @@ void FixReaxFFBonds::setup(int /*vflag*/) void FixReaxFFBonds::init() { reaxff = dynamic_cast(force->pair_match("^reax..",0)); - if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without " - "pair_style reaxff, reaxff/kk, or reaxff/omp"); + if (reaxff == nullptr) + error->all(FLERR, Error::NOLASTLINE, "Cannot use fix reaxff/bonds without " + "pair_style reaxff, reaxff/kk, or reaxff/omp"); } /* ---------------------------------------------------------------------- */ @@ -116,7 +122,7 @@ void FixReaxFFBonds::Output_ReaxFF_Bonds() double *buf; int nlocal = atom->nlocal; - int nlocal_tot = static_cast (atom->natoms); + int nlocal_tot = static_cast(atom->natoms); if (atom->nmax > nmax) { destroy(); @@ -205,7 +211,7 @@ void FixReaxFFBonds::PassBuffer(double *buf, int &nbuf_local) buf[j+2] = reaxff->api->workspace->nlp[i]; buf[j+3] = atom->q[i]; buf[j+4] = numneigh[i]; - numbonds = nint(buf[j+4]); + numbonds = std::lround(buf[j+4]); for (k = 5; k < 5+numbonds; k++) { buf[j+k] = neighid[i][k-5]; @@ -273,16 +279,16 @@ void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, } else { MPI_Irecv(&buf[0],nbuf,MPI_DOUBLE,inode,0,world,&irequest); MPI_Wait(&irequest,MPI_STATUS_IGNORE); - nlocal_tmp = nint(buf[0]); + nlocal_tmp = std::lround(buf[0]); } j = 2; for (i = 0; i < nlocal_tmp; i ++) { itag = static_cast (buf[j-1]); - itype = nint(buf[j+0]); + itype = std::lround(buf[j+0]); sbotmp = buf[j+1]; nlptmp = buf[j+2]; avqtmp = buf[j+3]; - numbonds = nint(buf[j+4]); + numbonds = std::lround(buf[j+4]); auto mesg = fmt::format(" {} {} {}",itag,itype,numbonds); for (k = 5; k < 5+numbonds; k++) @@ -311,16 +317,6 @@ void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, /* ---------------------------------------------------------------------- */ -int FixReaxFFBonds::nint(const double &r) -{ - int i = 0; - if (r>0.0) i = static_cast(r+0.5); - else if (r<0.0) i = static_cast(r-0.5); - return i; -} - -/* ---------------------------------------------------------------------- */ - void FixReaxFFBonds::destroy() { memory->destroy(abo); diff --git a/src/REAXFF/fix_reaxff_bonds.h b/src/REAXFF/fix_reaxff_bonds.h index 5a00a49a60..1cc912be39 100644 --- a/src/REAXFF/fix_reaxff_bonds.h +++ b/src/REAXFF/fix_reaxff_bonds.h @@ -48,7 +48,6 @@ class FixReaxFFBonds : public Fix { int FindBond(); void PassBuffer(double *, int &); void RecvBuffer(double *, int, int, int, int); - int nint(const double &); int modify_param(int, char **) override; double memory_usage() override; diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index 5b32ca0528..97c9f0a4d3 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -96,9 +96,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : comm_forward = 4; - if (nevery <= 0) error->all(FLERR, "Invalid fix reaxff/species nevery value {}", nevery); - if (nrepeat <= 0) error->all(FLERR, "Invalid fix reaxff/species nrepeat value {}", nrepeat); - if (nfreq <= 0) error->all(FLERR, "Invalid fix reaxff/species nfreq value {}", nfreq); + if (nevery <= 0) error->all(FLERR, 3, "Invalid fix reaxff/species nevery value {}", nevery); + if (nrepeat <= 0) error->all(FLERR, 4, "Invalid fix reaxff/species nrepeat value {}", nrepeat); + if (nfreq <= 0) error->all(FLERR, 5, "Invalid fix reaxff/species nfreq value {}", nfreq); if ((nfreq % nevery) || (nrepeat * nevery > nfreq)) error->all(FLERR, "Incompatible fix reaxff/species nevery/nrepeat/nfreq settings"); @@ -133,12 +133,13 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : if (platform::has_compress_extension(arg[6])) { fp = platform::compressed_write(arg[6]); compressed = 1; - if (!fp) error->one(FLERR, "Cannot open compressed file"); + if (!fp) error->one(FLERR, 6, "Cannot open compressed file"); } else fp = fopen(arg[6], "w"); if (!fp) - error->one(FLERR, "Cannot open fix reaxff/species file {}: {}", arg[6], utils::getsyserror()); + error->one(FLERR, 6, "Cannot open fix reaxff/species file {}: {}", arg[6], + utils::getsyserror()); } x0 = nullptr; @@ -173,7 +174,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : utils::bounds(FLERR, arg[iarg + 2], 1, atom->ntypes, jlo, jhi, error); bo_cut = utils::numeric(FLERR, arg[iarg + 3], false, lmp); if ((bo_cut > 1.0) || (bo_cut < 0.0)) - error->all(FLERR, "Fix reaxff/species invalid cutoff value: {}", bo_cut); + error->all(FLERR, iarg + 3, "Fix reaxff/species invalid cutoff value: {}", bo_cut); for (int i = ilo; i <= ihi; ++i) { for (int j = MAX(jlo, i); j <= jhi; ++j) { @@ -201,7 +202,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : if (fdel) fclose(fdel); fdel = fopen(filedel, "w"); if (!fdel) - error->one(FLERR, "Cannot open fix reaxff/species delete file {}: {}", filedel, + error->one(FLERR, iarg + 1, "Cannot open fix reaxff/species delete file {}: {}", filedel, utils::getsyserror()); } del_opened = 1; @@ -231,7 +232,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : iarg += ndelspec + 4; } else - error->all(FLERR, "Unknown fix reaxff/species delete option: {}", arg[iarg]); + error->all(FLERR, iarg, "Unknown fix reaxff/species delete option: {}", arg[iarg]); // rate limit when deleting molecules } else if (strcmp(arg[iarg], "delete_rate_limit") == 0) { if (iarg + 3 > narg) @@ -241,10 +242,10 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : delete_Nlimit_varname = &arg[iarg + 1][2]; delete_Nlimit_varid = input->variable->find(delete_Nlimit_varname.c_str()); if (delete_Nlimit_varid < 0) - error->all(FLERR, "Fix reaxff/species: Variable name {} does not exist", + error->all(FLERR, iarg + 1, "Fix reaxff/species: Variable name {} does not exist", delete_Nlimit_varname); if (!input->variable->equalstyle(delete_Nlimit_varid)) - error->all(FLERR, "Fix reaxff/species: Variable {} is not equal-style", + error->all(FLERR, iarg + 1, "Fix reaxff/species: Variable {} is not equal-style", delete_Nlimit_varname); } else delete_Nlimit = utils::numeric(FLERR, arg[iarg + 1], false, lmp); @@ -256,7 +257,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : posflag = 1; posfreq = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (posfreq < nfreq || (posfreq % nfreq != 0)) - error->all(FLERR, "Incompatible fix reaxff/species position frequency {}", + error->all(FLERR, iarg + 1, "Incompatible fix reaxff/species position frequency {}", posfreq); filepos = new char[255]; @@ -267,7 +268,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : if (comm->me == 0) { pos = fopen(filepos, "w"); if (pos == nullptr) - error->one(FLERR, "Cannot open fix reaxff/species position file: {}", + error->one(FLERR, iarg + 2, "Cannot open fix reaxff/species position file: {}", utils::getsyserror()); } singlepos_opened = 1; @@ -275,7 +276,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : } iarg += 3; } else - error->all(FLERR, "Unknown fix reaxff/species keyword: {}", arg[iarg]); + error->all(FLERR, iarg, "Unknown fix reaxff/species keyword: {}", arg[iarg]); } if (delflag && specieslistflag && masslimitflag) @@ -341,6 +342,9 @@ int FixReaxFFSpecies::setmask() void FixReaxFFSpecies::setup(int /*vflag*/) { + if (atom->natoms > MAXSMALLINT) + error->all(FLERR, Error::NOLASTLINE, "Too many atoms for fix {}", style); + ntotal = static_cast(atom->natoms); if (!eleflag) { @@ -358,11 +362,12 @@ void FixReaxFFSpecies::setup(int /*vflag*/) void FixReaxFFSpecies::init() { if (atom->tag_enable == 0) - error->all(FLERR, "Cannot use fix reaxff/species unless atoms have IDs"); + error->all(FLERR, Error::NOLASTLINE, "Cannot use fix reaxff/species unless atoms have IDs"); reaxff = dynamic_cast(force->pair_match("^reax..", 0)); if (reaxff == nullptr) - error->all(FLERR, "Cannot use fix reaxff/species without a reaxff pair_style"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot use fix reaxff/species without a reaxff pair_style"); reaxff->fixspecies_flag = 1; @@ -399,10 +404,10 @@ void FixReaxFFSpecies::init() if (delete_Nsteps > 0 && delete_Nlimit_varid > -1) { delete_Nlimit_varid = input->variable->find(delete_Nlimit_varname.c_str()); if (delete_Nlimit_varid < 0) - error->all(FLERR, "Fix reaxff/species: Variable name {} does not exist", + error->all(FLERR, Error::NOLASTLINE, "Fix reaxff/species: Variable name {} does not exist", delete_Nlimit_varname); if (!input->variable->equalstyle(delete_Nlimit_varid)) - error->all(FLERR, "Fix reaxff/species: Variable {} is not equal-style", + error->all(FLERR, Error::NOLASTLINE, "Fix reaxff/species: Variable {} is not equal-style", delete_Nlimit_varname); } } @@ -584,8 +589,8 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole) for (n = 0; n < nlocal; n++) { if (!(mask[n] & groupbit)) continue; if (clusterID[n] == 0.0) flag = 1; - lo = MIN(lo, nint(clusterID[n])); - hi = MAX(hi, nint(clusterID[n])); + lo = MIN(lo, std::lround(clusterID[n])); + hi = MAX(hi, std::lround(clusterID[n])); } int flagall; MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world); @@ -610,7 +615,7 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole) for (n = 0; n < nlocal; n++) { if (!(mask[n] & groupbit)) continue; - molmap[nint(clusterID[n]) - idlo] = 1; + molmap[std::lround(clusterID[n]) - idlo] = 1; } int *molmapall; @@ -629,8 +634,8 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole) flag = 0; for (n = 0; n < nlocal; n++) { if (mask[n] & groupbit) continue; - if (nint(clusterID[n]) < idlo || nint(clusterID[n]) > idhi) continue; - if (molmap[nint(clusterID[n]) - idlo] >= 0) flag = 1; + if (std::lround(clusterID[n]) < idlo || std::lround(clusterID[n]) > idhi) continue; + if (molmap[std::lround(clusterID[n]) - idlo] >= 0) flag = 1; } MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world); @@ -638,7 +643,7 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole) for (n = 0; n < nlocal; n++) { if (!(mask[n] & groupbit)) continue; - clusterID[n] = molmap[nint(clusterID[n]) - idlo] + 1; + clusterID[n] = molmap[std::lround(clusterID[n]) - idlo] + 1; } memory->destroy(molmap); @@ -676,7 +681,7 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) for (n = 0; n < nutypes; n++) Name[n] = 0; for (n = 0, flag_mol = 0; n < nlocal; n++) { if (!(mask[n] & groupbit)) continue; - cid = nint(clusterID[n]); + cid = std::lround(clusterID[n]); if (cid == m) { itype = ele2uele[atom->type[n] - 1]; Name[itype]++; @@ -823,8 +828,8 @@ void FixReaxFFSpecies::OpenPos() auto filecurrent = utils::star_subst(filepos, update->ntimestep, padflag); pos = fopen(filecurrent.c_str(), "w"); if (pos == nullptr) - error->one(FLERR, "Cannot open fix reaxff/species position file {}: {}", filecurrent, - utils::getsyserror()); + error->one(FLERR, Error::NOLASTLINE, "Cannot open fix reaxff/species position file {}: {}", + filecurrent, utils::getsyserror()); } else pos = nullptr; multipos_opened = 1; @@ -873,7 +878,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - cid = nint(clusterID[i]); + cid = std::lround(clusterID[i]); if (cid == m) { itype = ele2uele[atom->type[i] - 1]; Name[itype]++; @@ -1012,7 +1017,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - cid = nint(clusterID[i]); + cid = std::lround(clusterID[i]); if (cid == m) { itype = ele2uele[type[i] - 1]; Name[itype]++; @@ -1155,18 +1160,6 @@ double FixReaxFFSpecies::compute_vector(int n) /* ---------------------------------------------------------------------- */ -int FixReaxFFSpecies::nint(const double &r) -{ - int i = 0; - if (r > 0.0) - i = static_cast(r + 0.5); - else if (r < 0.0) - i = static_cast(r - 0.5); - return i; -} - -/* ---------------------------------------------------------------------- */ - int FixReaxFFSpecies::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h index d378065a82..6e58c856f6 100644 --- a/src/REAXFF/fix_reaxff_species.h +++ b/src/REAXFF/fix_reaxff_species.h @@ -77,7 +77,6 @@ class FixReaxFFSpecies : public Fix { int CheckExistence(int, int); void GetUniqueElements(); - int nint(const double &); int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; void OpenPos(); diff --git a/src/REPLICA/fix_pimd_nvt.cpp b/src/REPLICA/fix_pimd_nvt.cpp index 53a4b779ae..4889e89617 100644 --- a/src/REPLICA/fix_pimd_nvt.cpp +++ b/src/REPLICA/fix_pimd_nvt.cpp @@ -819,7 +819,6 @@ int FixPIMDNVT::pack_exchange(int i, double *buf) memcpy(buf + offset, nhc_eta_dotdot[pos], nhc_size_one_1); offset += nhc_offset_one_1; memcpy(buf + offset, nhc_eta_mass[pos], nhc_size_one_1); - offset += nhc_offset_one_1; return size_peratom_cols; } @@ -838,7 +837,6 @@ int FixPIMDNVT::unpack_exchange(int nlocal, double *buf) memcpy(nhc_eta_dotdot[pos], buf + offset, nhc_size_one_1); offset += nhc_offset_one_1; memcpy(nhc_eta_mass[pos], buf + offset, nhc_size_one_1); - offset += nhc_offset_one_1; return size_peratom_cols; } @@ -859,7 +857,6 @@ int FixPIMDNVT::pack_restart(int i, double *buf) memcpy(buf + offset, nhc_eta_dotdot[pos], nhc_size_one_1); offset += nhc_offset_one_1; memcpy(buf + offset, nhc_eta_mass[pos], nhc_size_one_1); - offset += nhc_offset_one_1; return size_peratom_cols + 1; } @@ -886,7 +883,6 @@ void FixPIMDNVT::unpack_restart(int nlocal, int nth) memcpy(nhc_eta_dotdot[pos], extra[nlocal] + m, nhc_size_one_1); m += nhc_offset_one_1; memcpy(nhc_eta_mass[pos], extra[nlocal] + m, nhc_size_one_1); - m += nhc_offset_one_1; nhc_ready = true; } diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index a7d8e967f6..4fba386039 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -1176,7 +1176,7 @@ void FixRigidNH::restart(char *buf) eta_b[i] = list[n++]; eta_dot_b[i] = list[n++]; } - } else n += 2*m; + } } } diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 6b8ce1e9d6..7c34d142e9 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -3113,9 +3113,9 @@ void FixSRD::setup_velocity_bins() { // require integer # of bins across global domain - nbin1x = static_cast(domain->xprd / gridsrd + 0.5); - nbin1y = static_cast(domain->yprd / gridsrd + 0.5); - nbin1z = static_cast(domain->zprd / gridsrd + 0.5); + nbin1x = std::lround(domain->xprd / gridsrd); + nbin1y = std::lround(domain->yprd / gridsrd); + nbin1z = std::lround(domain->zprd / gridsrd); if (dimension == 2) nbin1z = 1; if (nbin1x == 0) nbin1x = 1; diff --git a/src/angle.cpp b/src/angle.cpp index 2bbe8eb129..168b8fe806 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -185,7 +185,6 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) cvatom[i][6] = 0.0; cvatom[i][7] = 0.0; cvatom[i][8] = 0.0; - cvatom[i][9] = 0.0; } } } diff --git a/src/atom.cpp b/src/atom.cpp index ac9ebb1634..38bd8904c7 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -220,6 +220,12 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp), atom_style(nullptr), avec(nullptr), a area = ed = em = epsilon = curvature = q_scaled = nullptr; + // APIP package + + apip_lambda_const = apip_lambda = apip_lambda_input = apip_lambda_input_ta = apip_e_fast = apip_e_precise = nullptr; + apip_lambda_required = nullptr; + apip_f_const_lambda = apip_f_dyn_lambda = nullptr; + // end of customization section // -------------------------------------------------------------------- @@ -575,6 +581,18 @@ void Atom::peratom_create() add_peratom("curvature",&curvature,DOUBLE,0); add_peratom("q_scaled",&q_scaled,DOUBLE,0); + // APIP package + + add_peratom("apip_lambda",&apip_lambda,DOUBLE,0); + add_peratom("apip_lambda_required",&apip_lambda_required,INT,0); + add_peratom("apip_lambda_input",&apip_lambda_input,DOUBLE,0); + add_peratom("apip_lambda_input_ta",&apip_lambda_input_ta,DOUBLE,0); + add_peratom("apip_e_fast",&apip_e_fast,DOUBLE,0); + add_peratom("apip_e_precise",&apip_e_precise,DOUBLE,0); + add_peratom("apip_lambda_const",&apip_lambda_const,DOUBLE,0); + add_peratom("apip_f_const_lambda",&apip_f_const_lambda,DOUBLE,3,1); + add_peratom("apip_f_dyn_lambda",&apip_f_dyn_lambda,DOUBLE,3,1); + // end of customization section // -------------------------------------------------------------------- } @@ -658,6 +676,7 @@ void Atom::set_atomflag_defaults() contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0; eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0; nspecial15_flag = 0; + apip_lambda_flag = apip_e_fast_flag = apip_e_precise_flag = apip_lambda_input_flag = apip_lambda_input_ta_flag = apip_lambda_required_flag = apip_f_const_lambda_flag = apip_f_dyn_lambda_flag = apip_lambda_const_flag = 0; pdscale = 1.0; } @@ -2124,7 +2143,7 @@ int Atom::shape_consistency(int itype, double &shapex, double &shapey, double &s } /* ---------------------------------------------------------------------- - add a new molecule template = set of molecules + add a new molecule template = set of molecules from the "molecule" command ------------------------------------------------------------------------- */ void Atom::add_molecule(int narg, char **arg) @@ -2143,7 +2162,8 @@ void Atom::add_molecule(int narg, char **arg) while (true) { molecules = (Molecule **) memory->srealloc(molecules,(nmolecule+1)*sizeof(Molecule *), "atom::molecules"); - molecules[nmolecule] = new Molecule(lmp,narg,arg,index); + molecules[nmolecule] = new Molecule(lmp); + molecules[nmolecule]->command(narg,arg,index); molecules[nmolecule]->nset = 0; molecules[nmolecule-ifile+1]->nset++; nmolecule++; @@ -2152,6 +2172,26 @@ void Atom::add_molecule(int narg, char **arg) } } +/* ---------------------------------------------------------------------- + add a new molecule template from a JSON object +------------------------------------------------------------------------- */ + +void Atom::add_molecule(const std::string &id, const json &moldata) +{ + if (id.empty()) error->all(FLERR, "Must provide molecule ID"); + + if (find_molecule(id.c_str()) >= 0) + error->all(FLERR, Error::NOLASTLINE, "Reuse of molecule template ID {}", id); + + molecules = (Molecule **) + memory->srealloc(molecules,(nmolecule+1)*sizeof(Molecule *), "atom::molecules"); + molecules[nmolecule] = new Molecule(lmp); + molecules[nmolecule]->from_json(id, moldata); + molecules[nmolecule]->nset = 1; + molecules[nmolecule]->last = 1; + nmolecule++; +} + /* ---------------------------------------------------------------------- find first molecule in set with template ID return -1 if does not exist @@ -3146,6 +3186,18 @@ void *Atom::extract(const char *name) if (strcmp(name,"curvature") == 0) return (void *) curvature; if (strcmp(name,"q_scaled") == 0) return (void *) q_scaled; + // APIP package + + if (strcmp(name,"apip_lambda") == 0) return (void *) apip_lambda; + if (strcmp(name,"apip_lambda_required") == 0) return (void *) apip_lambda_required; + if (strcmp(name,"apip_lambda_input") == 0) return (void *) apip_lambda_input; + if (strcmp(name,"apip_lambda_input_ta") == 0) return (void *) apip_lambda_input_ta; + if (strcmp(name,"apip_e_fast") == 0) return (void *) apip_e_fast; + if (strcmp(name,"apip_e_precise") == 0) return (void *) apip_e_precise; + if (strcmp(name,"apip_f_const_lambda") == 0) return (void *) apip_f_const_lambda; + if (strcmp(name,"apip_f_dyn_lambda") == 0) return (void *) apip_f_dyn_lambda; + if (strcmp(name,"apip_lambda_const") == 0) return (void *) apip_lambda_const; + // end of customization section // -------------------------------------------------------------------- @@ -3304,6 +3356,17 @@ int Atom::extract_datatype(const char *name) if (strcmp(name,"curvature") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"q_unscaled") == 0) return LAMMPS_DOUBLE; + // APIP package + + if (strcmp(name,"apip_lambda") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"apip_lambda_required") == 0) return LAMMPS_INT; + if (strcmp(name,"apip_lambda_input") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"apip_lambda_input_ta") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"apip_e_fast") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"apip_e_precise") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"apip_lambda_const") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"apip_f_const_lambda") == 0) return LAMMPS_DOUBLE_2D; + if (strcmp(name,"apip_f_dyn_lambda") == 0) return LAMMPS_DOUBLE_2D; // end of customization section // -------------------------------------------------------------------- @@ -3440,6 +3503,18 @@ int Atom::extract_size(const char *name, int type) if (strcmp(name, "smd_data_9") == 0) return 9; if (strcmp(name, "smd_stress") == 0) return 6; + + // APIP package + + if (strcmp(name, "apip_lambda") == 0) return nlocal; + if (strcmp(name, "apip_lambda_required") == 0) return nlocal; + if (strcmp(name, "apip_lambda_input") == 0) return nlocal; + if (strcmp(name, "apip_lambda_input_ta") == 0) return nlocal; + if (strcmp(name, "apip_e_fast") == 0) return nlocal; + if (strcmp(name, "apip_e_precise") == 0) return nlocal; + if (strcmp(name, "apip_lambda_const") == 0) return nlocal; + if (strcmp(name, "apip_f_const_lambda") == 0) return nall; + if (strcmp(name, "apip_f_dyn_lambda") == 0) return nall; } // custom arrays diff --git a/src/atom.h b/src/atom.h index c98f06cbe8..4e18459e78 100644 --- a/src/atom.h +++ b/src/atom.h @@ -16,6 +16,8 @@ #include "pointers.h" +#include "json_fwd.h" + #include #include @@ -177,6 +179,11 @@ class Atom : protected Pointers { double *area, *ed, *em, *epsilon, *curvature, *q_scaled; + // APIP package + + double *apip_lambda, *apip_lambda_input, *apip_lambda_input_ta, *apip_e_fast, *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda, *apip_lambda_const; + int *apip_lambda_required; + // end of customization section // -------------------------------------------------------------------- @@ -225,6 +232,10 @@ class Atom : protected Pointers { int dielectric_flag; + // APIP package + + int apip_lambda_flag, apip_e_fast_flag, apip_e_precise_flag, apip_lambda_input_flag, apip_lambda_input_ta_flag, apip_lambda_required_flag, apip_f_const_lambda_flag, apip_f_dyn_lambda_flag, apip_lambda_const_flag; + // end of customization section // -------------------------------------------------------------------- @@ -358,6 +369,7 @@ class Atom : protected Pointers { int shape_consistency(int, double &, double &, double &); void add_molecule(int, char **); + void add_molecule(const std::string &, const json &); int find_molecule(const char *); std::vector get_molecule_by_id(const std::string &); void add_molecule_atom(Molecule *, int, int, tagint); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 5ff84d6b1f..efc23fe876 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -555,7 +555,8 @@ void AtomVecBody::data_atom_post(int ilocal) void AtomVecBody::data_body(int m, int ninteger, int ndouble, int *ivalues, double *dvalues) { - if (body[m]) error->one(FLERR, "Assigning body parameters to non-body atom"); + if (body[m]) + error->one(FLERR, "Assigning body parameters to atom {} that already has them", tag[m]); if (nlocal_bonus == nmax_bonus) grow_bonus(); bonus[nlocal_bonus].ilocal = m; bptr->data_body(nlocal_bonus, ninteger, ndouble, ivalues, dvalues); diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 5c7ed73d21..4a00bc6aeb 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -25,6 +25,7 @@ AtomStyle(body,AtomVecBody); namespace LAMMPS_NS { class AtomVecBody : public AtomVec { + friend class CreateAtoms; public: class Body *bptr; @@ -77,7 +78,7 @@ class AtomVecBody : public AtomVec { int nlocal_bonus; - private: + protected: int *body; double *rmass, *radius; double **angmom; diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index 426f25953d..4dead73ef1 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -108,7 +108,8 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) : if (tstr) { tvar = input->variable->find(tstr); - if (tvar < 0) error->all(FLERR, "Variable name for compute angle/local does not exist"); + if (tvar < 0) tvar = input->variable->internal_create(tstr, 0.0); + if (!input->variable->internalstyle(tvar)) error->all(FLERR, "Variable for compute angle/local is invalid style"); } diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 54c8c734c7..9e37d67b92 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -154,7 +154,8 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) : if (dstr) { dvar = input->variable->find(dstr); - if (dvar < 0) error->all(FLERR, "Variable name for compute bond/local does not exist"); + if (dvar < 0) dvar = input->variable->internal_create(dstr, 0.0); + if (!input->variable->internalstyle(dvar)) error->all(FLERR, "Variable for compute bond/local is invalid style"); } diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 7e6d1d41a9..9abed97227 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -1268,7 +1268,7 @@ int ComputeChunkAtom::setup_xyz_bins() if (lo > hi) error->all(FLERR, Error::NOLASTLINE, "Invalid bin bounds in compute chunk/atom"); offset[m] = lo; - nlayers[m] = static_cast((hi - lo) * invdelta[m] + 0.5); + nlayers[m] = std::lround((hi - lo) * invdelta[m]); nbins *= nlayers[m]; } diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index 56718aa201..60b4ccf52a 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -102,7 +102,8 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) : if (pstr) { pvar = input->variable->find(pstr); - if (pvar < 0) error->all(FLERR, "Variable name for compute dihedral/local does not exist"); + if (pvar < 0) pvar = input->variable->internal_create(pstr, 0.0); + if (!input->variable->internalstyle(pvar)) error->all(FLERR, "Variable for compute dihedral/local is invalid style"); } diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index e73dbd3d53..fa4ab11348 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -29,7 +29,7 @@ using namespace LAMMPS_NS; ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), id_fix(nullptr) { - if (narg < 3) error->all(FLERR, "Illegal compute msd command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "compute msd", error); vector_flag = 1; size_vector = 4; @@ -53,11 +53,11 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, a avflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else - error->all(FLERR, "Unknown compute msd keyword: {}", arg[iarg]); + error->all(FLERR, iarg, "Unknown compute msd keyword: {}", arg[iarg]); } if (group->dynamic[igroup]) - error->all(FLERR, "Compute {} is not compatible with dynamic groups", style); + error->all(FLERR, 1, "Compute {} is not compatible with dynamic groups", style); // create a new fix STORE style for reference positions // id = compute-ID + COMPUTE_STORE, fix group = compute group @@ -128,7 +128,8 @@ void ComputeMSD::init() // set fix which stores reference atom coords fix = dynamic_cast(modify->get_fix_by_id(id_fix)); - if (!fix) error->all(FLERR, "Could not find compute msd fix with ID {}", id_fix); + if (!fix) + error->all(FLERR, Error::NOLASTLINE, "Could not find compute msd fix with ID {}", id_fix); // nmsd = # of atoms in group @@ -140,6 +141,12 @@ void ComputeMSD::init() void ComputeMSD::compute_vector() { + // check that nmsd is unchanged + + int newnmsd = group->count(igroup); + if (newnmsd != nmsd) + error->all(FLERR, Error::NOLASTLINE, "Number of atoms in compute msd group must not change."); + invoked_vector = update->ntimestep; // cm = current center of mass diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index b95b7267dc..a2f7e4025d 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -331,6 +331,25 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner3z; + // APIP package + + } else if (strcmp(arg[iarg],"apip_lambda") == 0) { + if (!atom->apip_lambda_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_apip_lambda; + } else if (strcmp(arg[iarg],"apip_lambda_input") == 0) { + if (!atom->apip_lambda_input_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_apip_lambda_input; + } else if (strcmp(arg[iarg],"apip_e_fast") == 0) { + if (!atom->apip_e_fast_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_apip_e_fast; + } else if (strcmp(arg[iarg],"apip_e_precise") == 0) { + if (!atom->apip_e_precise_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_apip_e_precise; + // custom per-atom vector or array } else if (utils::strmatch(arg[iarg],"^[id]2?_")) { @@ -1564,6 +1583,66 @@ void ComputePropertyAtom::pack_tqz(int n) /* ---------------------------------------------------------------------- */ +void ComputePropertyAtom::pack_apip_lambda(int n) +{ + double *lambda = atom->apip_lambda; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = lambda[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_apip_lambda_input(int n) +{ + double *lambda_input = atom->apip_lambda_input; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = lambda_input[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_apip_e_fast(int n) +{ + double *e_simple = atom->apip_e_fast; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = e_simple[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_apip_e_precise(int n) +{ + double *e_complex = atom->apip_e_precise; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = e_complex[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + void ComputePropertyAtom::pack_end1x(int n) { AtomVecLine::Bonus *bonus = avec_line->bonus; diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index d4f4db564f..ec4203bcd1 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -137,6 +137,11 @@ class ComputePropertyAtom : public Compute { void pack_d2name(int); void pack_atom_style(int); + + void pack_apip_lambda(int); + void pack_apip_lambda_input(int); + void pack_apip_e_fast(int); + void pack_apip_e_precise(int); }; } // namespace LAMMPS_NS diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 68ab376692..1b3aba3448 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "atom_vec.h" +#include "atom_vec_body.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -390,29 +391,20 @@ void CreateAtoms::command(int narg, char **arg) if (!input->variable->equalstyle(vvar)) error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", vstr); - if (xstr) { - xvar = input->variable->find(xstr); - if (xvar < 0) - error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms does not exist", xstr); - if (!input->variable->internalstyle(xvar)) - error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", xstr); - } - if (ystr) { - yvar = input->variable->find(ystr); - if (yvar < 0) - error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms does not exist", ystr); - if (!input->variable->internalstyle(yvar)) - error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", ystr); - } - if (zstr) { - zvar = input->variable->find(zstr); - if (zvar < 0) - error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms does not exist", zstr); - if (!input->variable->internalstyle(zvar)) - error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", zstr); - } +#define SETUP_XYZ_VAR(str, var) \ + if (str) { \ + var = input->variable->find(str); \ + if (var < 0) var = input->variable->internal_create(str, 0.0); \ + if (!input->variable->internalstyle(var)) \ + error->all(FLERR, Error::NOLASTLINE, "Variable {} for create_atoms is invalid style", str); \ } + SETUP_XYZ_VAR(xstr, xvar); + SETUP_XYZ_VAR(ystr, yvar); + SETUP_XYZ_VAR(zstr, zvar); + } +#undef SETUP_XYZ_VAR + // require non-none lattice be defined for BOX or REGION styles if ((style == BOX) || (style == REGION)) { @@ -588,6 +580,10 @@ void CreateAtoms::command(int narg, char **arg) atom->ndihedrals += nmoltotal * onemol->ndihedrals; atom->nimpropers += nmoltotal * onemol->nimpropers; + // molecule files for bodies may only contain a single body + + if (onemol->bodyflag) atom->nbodies += 1; + // if atom style template // maxmol = max molecule ID across all procs, for previous atoms // moloffset = max molecule ID for all molecules owned by previous procs diff --git a/src/dihedral.cpp b/src/dihedral.cpp index a6e66ac9cf..b7eaf5b41c 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -184,7 +184,6 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) cvatom[i][6] = 0.0; cvatom[i][7] = 0.0; cvatom[i][8] = 0.0; - cvatom[i][9] = 0.0; } } } diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index e81157b4ad..23dcbb8dcb 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -677,12 +677,12 @@ int DumpAtom::convert_image(int n, double *mybuf) offset += snprintf(&sbuf[offset], maxsbuf - offset, format, - static_cast (mybuf[m]), - static_cast (mybuf[m+1]), + static_cast(mybuf[m]), + static_cast(mybuf[m+1]), mybuf[m+2],mybuf[m+3],mybuf[m+4], - static_cast (mybuf[m+5]), - static_cast (mybuf[m+6]), - static_cast (mybuf[m+7])); + static_cast(mybuf[m+5]), + static_cast(mybuf[m+6]), + static_cast(mybuf[m+7])); m += size_one; } @@ -705,8 +705,8 @@ int DumpAtom::convert_noimage(int n, double *mybuf) offset += snprintf(&sbuf[offset], maxsbuf - offset, format, - static_cast (mybuf[m]), - static_cast (mybuf[m+1]), + static_cast(mybuf[m]), + static_cast(mybuf[m+1]), mybuf[m+2],mybuf[m+3],mybuf[m+4]); m += size_one; } @@ -738,9 +738,9 @@ void DumpAtom::write_lines_image(int n, double *mybuf) int m = 0; for (int i = 0; i < n; i++) { fprintf(fp,format, - static_cast (mybuf[m]), static_cast (mybuf[m+1]), - mybuf[m+2],mybuf[m+3],mybuf[m+4], static_cast (mybuf[m+5]), - static_cast (mybuf[m+6]), static_cast (mybuf[m+7])); + static_cast(mybuf[m]), static_cast(mybuf[m+1]), + mybuf[m+2],mybuf[m+3],mybuf[m+4], static_cast(mybuf[m+5]), + static_cast(mybuf[m+6]), static_cast(mybuf[m+7])); m += size_one; } } @@ -752,8 +752,8 @@ void DumpAtom::write_lines_noimage(int n, double *mybuf) int m = 0; for (int i = 0; i < n; i++) { fprintf(fp,format, - static_cast (mybuf[m]), static_cast (mybuf[m+1]), - mybuf[m+2],mybuf[m+3],mybuf[m+4]); + static_cast(mybuf[m]), static_cast(mybuf[m+1]), + mybuf[m+2], mybuf[m+3], mybuf[m+4]); m += size_one; } } diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 83f4999f43..30d73f3b47 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -928,10 +928,10 @@ void DumpImage::create_image() j = clist[i]; if (acolor == TYPE) { - itype = static_cast (buf[m]); + itype = static_cast(buf[m]); color = colortype[itype]; } else if (acolor == ELEMENT) { - itype = static_cast (buf[m]); + itype = static_cast(buf[m]); color = colorelement[itype]; } else if (acolor == ATTRIBUTE) { color = image->map_value2color(0,buf[m]); @@ -940,10 +940,10 @@ void DumpImage::create_image() if (adiam == NUMERIC) { diameter = adiamvalue; } else if (adiam == TYPE) { - itype = static_cast (buf[m+1]); + itype = static_cast(buf[m+1]); diameter = diamtype[itype]; } else if (adiam == ELEMENT) { - itype = static_cast (buf[m+1]); + itype = static_cast(buf[m+1]); diameter = diamelement[itype]; } else if (adiam == ATTRIBUTE) { diameter = buf[m+1]; @@ -1108,7 +1108,7 @@ void DumpImage::create_image() if (body[j] < 0) continue; if (bodycolor == TYPE) { - itype = static_cast (buf[m]); + itype = static_cast(buf[m]); color = colortype[itype]; } @@ -1282,14 +1282,14 @@ void DumpImage::create_image() // no fix draws spheres yet } else if (fixvec[i] == LINE) { if (fixcolor == TYPE) { - itype = static_cast (fixarray[i][0]); + itype = static_cast(fixarray[i][0]); color = colortype[itype]; } image->draw_cylinder(&fixarray[i][1],&fixarray[i][4], color,fixflag1,3); } else if (fixvec[i] == TRI) { if (fixcolor == TYPE) { - itype = static_cast (fixarray[i][0]); + itype = static_cast(fixarray[i][0]); color = colortype[itype]; } p1 = &fixarray[i][1]; @@ -1532,10 +1532,10 @@ void DumpImage::unpack_forward_comm(int n, int first, double *buf) last = first + n; if (comm_forward == 1) - for (i = first; i < last; i++) chooseghost[i] = static_cast (buf[m++]); + for (i = first; i < last; i++) chooseghost[i] = static_cast(buf[m++]); else { for (i = first; i < last; i++) { - chooseghost[i] = static_cast (buf[m++]); + chooseghost[i] = static_cast(buf[m++]); bufcopy[i][0] = buf[m++]; bufcopy[i][1] = buf[m++]; } @@ -1638,9 +1638,9 @@ int DumpImage::modify_param(int narg, char **arg) if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); double *color = image->color2rgb(arg[1]); if (color == nullptr) error->all(FLERR,"Invalid color in dump_modify command"); - image->background[0] = static_cast (color[0]*255.0); - image->background[1] = static_cast (color[1]*255.0); - image->background[2] = static_cast (color[2]*255.0); + image->background[0] = static_cast(color[0]*255.0); + image->background[1] = static_cast(color[1]*255.0); + image->background[2] = static_cast(color[2]*255.0); return 2; } diff --git a/src/error.cpp b/src/error.cpp index 6de19b6323..728a744b77 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -306,7 +306,7 @@ ErrorType Error::get_last_error_type() const set the last error message and error type ------------------------------------------------------------------------- */ -void Error::set_last_error(const char *msg, ErrorType type) +void Error::set_last_error(const std::string &msg, ErrorType type) { last_error_message = msg; last_error_type = type; diff --git a/src/error.h b/src/error.h index 5f5b349bc8..8d18dcc09a 100644 --- a/src/error.h +++ b/src/error.h @@ -97,7 +97,7 @@ class Error : protected Pointers { std::string get_last_error() const; ErrorType get_last_error_type() const; - void set_last_error(const char *msg, ErrorType type = ERROR_NORMAL); + void set_last_error(const std::string &msg, ErrorType type = ERROR_NORMAL); int set_show_error(const int flag); private: diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index 46a8adad7b..62aab12802 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -614,6 +614,8 @@ void FixDeposit::pre_exchange() atom->nangles += onemols[imol]->nangles; atom->ndihedrals += onemols[imol]->ndihedrals; atom->nimpropers += onemols[imol]->nimpropers; + // body particle molecule template must contain only one atom + atom->nbodies += (bigint) onemols[imol]->bodyflag; } maxtag_all += natom; if (maxtag_all >= MAXTAGINT) @@ -866,24 +868,18 @@ void FixDeposit::options(int narg, char **arg) if (!input->variable->equalstyle(vvar)) error->all(FLERR, "Variable for fix deposit is invalid style"); - if (xstr) { - xvar = input->variable->find(xstr); - if (xvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", xstr); - if (!input->variable->internalstyle(xvar)) - error->all(FLERR, "Variable for fix deposit is invalid style"); - } - if (ystr) { - yvar = input->variable->find(ystr); - if (yvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", ystr); - if (!input->variable->internalstyle(yvar)) - error->all(FLERR, "Variable for fix deposit is invalid style"); - } - if (zstr) { - zvar = input->variable->find(zstr); - if (zvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", zstr); - if (!input->variable->internalstyle(zvar)) - error->all(FLERR, "Variable for fix deposit is invalid style"); - } +#define SETUP_XYZ_VAR(str, var) \ + if (str) { \ + var = input->variable->find(str); \ + if (var < 0) var = input->variable->internal_create(str, 0.0); \ + if (!input->variable->internalstyle(var)) \ + error->all(FLERR, "Variable {} for fix deposit is invalid style", str); \ + } \ + + SETUP_XYZ_VAR(xstr, xvar); + SETUP_XYZ_VAR(ystr, yvar); + SETUP_XYZ_VAR(zstr, zvar); +#undef SETUP_XYZ_VAR } } diff --git a/src/fix_pair.cpp b/src/fix_pair.cpp index da56b01f9e..9dd483bf72 100644 --- a/src/fix_pair.cpp +++ b/src/fix_pair.cpp @@ -111,7 +111,7 @@ FixPair::FixPair(LAMMPS *lmp, int narg, char **arg) : vector = nullptr; array = nullptr; - grow_arrays(atom->nmax); + FixPair::grow_arrays(atom->nmax); atom->add_callback(Atom::GROW); // zero the vector/array since dump may access it on timestep 0 diff --git a/src/image.cpp b/src/image.cpp index 7954857423..f56bc7902a 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -272,7 +272,7 @@ void Image::view_params(double boxxlo, double boxxhi, double boxylo, if (ssao) { if (!random) random = new RanMars(lmp,seed+me); SSAORadius = maxdel * 0.05 * ssaoint; - SSAOSamples = static_cast (8.0 + 32.0*ssaoint); + SSAOSamples = static_cast(8.0 + 32.0*ssaoint); SSAOJitter = MY_PI / 12; ambientColor[0] = 0.5; ambientColor[1] = 0.5; @@ -364,8 +364,8 @@ void Image::merge() MPI_Bcast(depthBuffer,npixels,MPI_DOUBLE,0,world); compute_SSAO(); - int pixelstart = 3 * static_cast (1.0*me/nprocs * npixels); - int pixelstop = 3 * static_cast (1.0*(me+1)/nprocs * npixels); + int pixelstart = 3 * static_cast(1.0*me/nprocs * npixels); + int pixelstop = 3 * static_cast(1.0*(me+1)/nprocs * npixels); int mypixels = pixelstop - pixelstart; if (npixels % nprocs == 0) { @@ -469,12 +469,12 @@ void Image::draw_sphere(double *x, double *surfaceColor, double diameter) double pixelWidth = (tanPerPixel > 0) ? tanPerPixel * dist : -tanPerPixel / zoom; double pixelRadiusFull = radius / pixelWidth; - int pixelRadius = static_cast (pixelRadiusFull + 0.5) + 1; + int pixelRadius = std::lround(pixelRadiusFull) + 1; double xf = xmap / pixelWidth; double yf = ymap / pixelWidth; - int xc = static_cast (xf); - int yc = static_cast (yf); + int xc = static_cast(xf); + int yc = static_cast(yf); double width_error = xf - xc; double height_error = yf - yc; @@ -531,12 +531,12 @@ void Image::draw_cube(double *x, double *surfaceColor, double diameter) double halfWidth = diameter; double pixelHalfWidthFull = halfWidth / pixelWidth; - int pixelHalfWidth = static_cast (pixelHalfWidthFull + 0.5); + int pixelHalfWidth = std::lround(pixelHalfWidthFull); double xf = xmap / pixelWidth; double yf = ymap / pixelWidth; - int xc = static_cast (xf); - int yc = static_cast (yf); + int xc = static_cast(xf); + int yc = static_cast(yf); double width_error = xf - xc; double height_error = yf - yc; @@ -658,8 +658,8 @@ void Image::draw_cylinder(double *x, double *y, double xf = xmap / pixelWidth; double yf = ymap / pixelWidth; - int xc = static_cast (xf); - int yc = static_cast (yf); + int xc = static_cast(xf); + int yc = static_cast(yf); double width_error = xf - xc; double height_error = yf - yc; @@ -670,8 +670,8 @@ void Image::draw_cylinder(double *x, double *y, double pixelHalfWidthFull = (rasterWidth * 0.5) / pixelWidth; double pixelHalfHeightFull = (rasterHeight * 0.5) / pixelWidth; - int pixelHalfWidth = static_cast (pixelHalfWidthFull + 0.5); - int pixelHalfHeight = static_cast (pixelHalfHeightFull + 0.5); + int pixelHalfWidth = std::lround(pixelHalfWidthFull); + int pixelHalfHeight = std::lround(pixelHalfHeightFull); if (zaxis[0] == camDir[0] && zaxis[1] == camDir[1] && zaxis[2] == camDir[2]) return; @@ -804,8 +804,8 @@ void Image::draw_triangle(double *x, double *y, double *z, double *surfaceColor) double xf = xmap / pixelWidth; double yf = ymap / pixelWidth; - int xc = static_cast (xf); - int yc = static_cast (yf); + int xc = static_cast(xf); + int yc = static_cast(yf); double width_error = xf - xc; double height_error = yf - yc; @@ -818,10 +818,10 @@ void Image::draw_triangle(double *x, double *y, double *z, double *surfaceColor) double pixelRightFull = rasterRight / pixelWidth; double pixelDownFull = rasterDown / pixelWidth; double pixelUpFull = rasterUp / pixelWidth; - int pixelLeft = static_cast (pixelLeftFull + 0.5); - int pixelRight = static_cast (pixelRightFull + 0.5); - int pixelDown = static_cast (pixelDownFull + 0.5); - int pixelUp = static_cast (pixelUpFull + 0.5); + int pixelLeft = std::lround(pixelLeftFull); + int pixelRight = std::lround(pixelRightFull); + int pixelDown = std::lround(pixelDownFull); + int pixelUp = std::lround(pixelUpFull); for (int iy = yc - pixelDown; iy <= yc + pixelUp; iy ++) { for (int ix = xc - pixelLeft; ix <= xc + pixelRight; ix ++) { @@ -956,8 +956,8 @@ void Image::compute_SSAO() // x = column # from 0 to width-1 // y = row # from 0 to height-1 - int pixelstart = static_cast (1.0*me/nprocs * npixels); - int pixelstop = static_cast (1.0*(me+1)/nprocs * npixels); + int pixelstart = static_cast(1.0*me/nprocs * npixels); + int pixelstop = static_cast(1.0*(me+1)/nprocs * npixels); // file buffer with random numbers to avoid race conditions double *uniform = new double[pixelstop - pixelstart]; @@ -992,8 +992,8 @@ void Image::compute_SSAO() // Bresenham's line algorithm to march over depthBuffer - int dx = static_cast (hx * pixelRadius); - int dy = static_cast (hy * pixelRadius); + int dx = static_cast(hx * pixelRadius); + int dy = static_cast(hy * pixelRadius); int ex = x + dx; if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; } int ey = y + dy; @@ -1997,7 +1997,7 @@ double *ColorMap::value2color(double value) if (value >= mentry[i].lvalue && value <= mentry[i].hvalue) return mentry[i].color; } else { - int ibin = static_cast ((value-lo) * mbinsizeinv); + int ibin = static_cast((value-lo) * mbinsizeinv); return mentry[ibin%nentry].color; } diff --git a/src/improper.cpp b/src/improper.cpp index 77570f565c..941dffb491 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -184,7 +184,6 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) cvatom[i][6] = 0.0; cvatom[i][7] = 0.0; cvatom[i][8] = 0.0; - cvatom[i][9] = 0.0; } } } diff --git a/src/info.h b/src/info.h index 8ef38b3c9d..fc7267dbda 100644 --- a/src/info.h +++ b/src/info.h @@ -21,6 +21,7 @@ CommandStyle(info,Info); #define LMP_INFO_H #include "command.h" +#include "json_fwd.h" #include diff --git a/src/json.h b/src/json.h index 2f364b445e..46aae1c966 100644 --- a/src/json.h +++ b/src/json.h @@ -20,6 +20,6 @@ #include "nlohmann/json.hpp" namespace LAMMPS_NS { -using json = ::nlohmann_lmp::json; +using json = ::nlohmann_lmp::basic_json<>; } #endif diff --git a/src/json_fwd.h b/src/json_fwd.h new file mode 100644 index 0000000000..b63d41bd4d --- /dev/null +++ b/src/json_fwd.h @@ -0,0 +1,25 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_JSON_FWD_H +#define LMP_JSON_FWD_H + +// Forward declarations for header-only JSON class +// For use in headers + +#include "nlohmann/json_fwd.hpp" + +namespace LAMMPS_NS { +using json = ::nlohmann_lmp::basic_json<>; +} +#endif diff --git a/src/kspace.cpp b/src/kspace.cpp index 8ab7a11eda..f0f6dd90cd 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -33,15 +33,15 @@ static constexpr double SMALL = 0.00001; /* ---------------------------------------------------------------------- */ -KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp) +KSpace::KSpace(LAMMPS *lmp) : + Pointers(lmp), eatom(nullptr), vatom(nullptr), gcons(nullptr), dgcons(nullptr) { order_allocated = 0; energy = 0.0; virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; triclinic_support = 1; - ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = - dipoleflag = spinflag = 0; + ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0; compute_flag = 1; group_group_enable = 0; stagger_flag = 0; @@ -83,14 +83,17 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp) accuracy_real_6 = -1.0; accuracy_kspace_6 = -1.0; + qqrd2e = force->qqrd2e; + g_ewald = g_ewald_6 = 0.0; + scale = 1.0; + neighrequest_flag = 1; mixflag = 0; splittol = 1.0e-6; + scale = 1.0; maxeatom = maxvatom = 0; - eatom = nullptr; - vatom = nullptr; centroidstressflag = CENTROID_NOTAVAIL; execution_space = Host; diff --git a/src/kspace_zero.cpp b/src/kspace_zero.cpp new file mode 100644 index 0000000000..0443898d8d --- /dev/null +++ b/src/kspace_zero.cpp @@ -0,0 +1,112 @@ +/* ---------------------------------------------------------------------- + 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: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "kspace_zero.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "pair.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +KSpaceZero::KSpaceZero(LAMMPS *lmp) : KSpace(lmp) +{ + ewaldflag = 1; + pppmflag = 1; + msmflag = 1; + dispersionflag = 1; + tip4pflag = 1; + dipoleflag = 1; + spinflag = 1; +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal kspace_style {} command", force->kspace_style); + + accuracy_relative = fabs(utils::numeric(FLERR, arg[0], false, lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative, + force->kspace_style); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal kspace_style command"); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero::init() +{ + if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace initialization ...\n"); + + // error checks + + if (force->pair == nullptr) error->all(FLERR, "KSpace solver requires a pair style"); + if (!atom->q_flag) error->all(FLERR, "KSpace style zero requires atom attribute q"); + + // compute two charge force + + two_charge(); + + int itmp; + auto p_cutoff = (double *) force->pair->extract("cut_coul", itmp); + if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style"); + double cutoff = *p_cutoff; + + qsum_qsq(); + + accuracy = accuracy_relative * two_charge_force; + + // make initial g_ewald estimate + // based on desired accuracy and real space cutoff + // fluid-occupied volume used to estimate real-space error + // zprd used rather than zprd_slab + + if (!gewaldflag) { + if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0"); + if (q2 == 0.0) error->all(FLERR, "Must use 'kspace_modify gewald' for uncharged system"); + g_ewald = accuracy * sqrt(atom->natoms * cutoff * domain->xprd * domain->yprd * domain->zprd) / + (2.0 * q2); + if (g_ewald >= 1.0) + g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff; + else + g_ewald = sqrt(-log(g_ewald)) / cutoff; + } + + if (comm->me == 0) utils::logmesg(lmp, " G vector (1/distance) = {:.8g}\n", g_ewald); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero::setup() +{ + if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace setup\n"); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); +} diff --git a/src/kspace_zero.h b/src/kspace_zero.h new file mode 100644 index 0000000000..d55b437fc2 --- /dev/null +++ b/src/kspace_zero.h @@ -0,0 +1,39 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS +// clang-format off +KSpaceStyle(zero,KSpaceZero); +// clang-format on +#else + +#ifndef LMP_KSPACE_ZERO_H +#define LMP_KSPACE_ZERO_H + +#include "kspace.h" + +namespace LAMMPS_NS { + +class KSpaceZero : public KSpace { + public: + KSpaceZero(class LAMMPS *); + + void init() override; + void setup() override; + void settings(int, char **) override; + + void compute(int, int) override; +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/lammps.cpp b/src/lammps.cpp index c891cea14d..98839e33fb 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -883,8 +883,9 @@ void LAMMPS::create() python = new Python(this); - // auto-load plugins + // restore and auto-load plugins #if defined(LMP_PLUGIN) + plugin_restore(this, true); plugin_auto_load(this); #endif } @@ -991,11 +992,6 @@ void LAMMPS::init() void LAMMPS::destroy() { - // must wipe out all plugins first, if configured -#if defined(LMP_PLUGIN) - plugin_clear(this); -#endif - delete update; update = nullptr; diff --git a/src/library.cpp b/src/library.cpp index a8acbade52..8c31a6d6ed 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -18,7 +18,6 @@ #define LAMMPS_LIB_MPI 1 #include "library.h" #include -#include #include "accelerator_kokkos.h" #include "atom.h" @@ -36,6 +35,7 @@ #include "group.h" #include "info.h" #include "input.h" +#include "json.h" #include "lattice.h" #include "lmppython.h" #include "memory.h" @@ -59,7 +59,10 @@ #include "variable.h" #include "version.h" + +#include #include +#include #if defined(LMP_PYTHON) #include @@ -124,6 +127,13 @@ static void ptr_argument_warning() error->set_last_error(e.what(), ERROR_NORMAL); \ } +#define STORE_ERROR_MESSAGE(handle, message) \ + if (handle && handle->error) { \ + handle->error->set_last_error(message); \ + } else { \ + lammps_last_global_errormessage = std::move(message); \ + } + // ---------------------------------------------------------------------- // Library functions to create/destroy an instance of LAMMPS // ---------------------------------------------------------------------- @@ -304,7 +314,8 @@ void lammps_close(void *handle) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } @@ -357,7 +368,8 @@ completed and then MPI is cleanly shut down. After calling this function no more MPI calls may be made. *See also* - :cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_python_finalize` + :cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_python_finalize`, + :cpp:func:`lammps_plugin_finalize` \endverbatim */ void lammps_mpi_finalize() @@ -389,7 +401,8 @@ closed (to release associated resources). After calling this function no Kokkos functionality may be used. *See also* - :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_python_finalize` + :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_python_finalize`, + :cpp:func:`lammps_plugin_finalize` \endverbatim */ void lammps_kokkos_finalize() @@ -399,6 +412,35 @@ void lammps_kokkos_finalize() /* ---------------------------------------------------------------------- */ +/** Unload all plugins and release the corresponding DSO handles + * +\verbatim embed:rst + +.. versionadded:: 12Jun2025 + +This function clears the list of all loaded plugins and closes the +corresponding DSO handles and releases the imported executable code. + +However, this is **not** done when a LAMMPS instance is deleted because +plugins and their shared objects are global properties. + +This function can be called to explicitly clear out all loaded plugins +in case it is safe to do so. + +*See also* + :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize`, + :cpp:func:`lammps_python_finalize` +\endverbatim */ + +void lammps_plugin_finalize() +{ +#if defined(LMP_PLUGIN) + plugin_finalize(); +#endif +} + +/* ---------------------------------------------------------------------- */ + /** Clear the embedded Python environment * \verbatim embed:rst @@ -425,7 +467,8 @@ This function can be called to explicitly clear the Python environment in case it is safe to do so. *See also* - :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize` + :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize`, + :cpp:func:`lammps_plugin_finalize` \endverbatim */ void lammps_python_finalize() @@ -433,7 +476,6 @@ void lammps_python_finalize() Python::finalize(); } - /* ---------------------------------------------------------------------- */ /** Call a LAMMPS Error class function @@ -460,7 +502,8 @@ void lammps_error(void *handle, int error_type, const char *error_text) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } @@ -546,7 +589,8 @@ char *lammps_expand(void *handle, const char *line) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } char *copy, *work; @@ -595,7 +639,8 @@ void lammps_file(void *handle, const char *filename) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->update || !lmp->input) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } @@ -636,7 +681,8 @@ char *lammps_command(void *handle, const char *cmd) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->update || !lmp->input) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } char *result = nullptr; @@ -711,7 +757,8 @@ void lammps_commands_string(void *handle, const char *str) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->update || !lmp->output || !lmp->comm || !lmp->input) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } @@ -838,7 +885,8 @@ double lammps_get_natoms(void *handle) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1.0; } @@ -870,7 +918,8 @@ double lammps_get_thermo(void *handle, const char *keyword) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->output || !lmp->output->thermo) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0.0; } double dval = 0.0; @@ -970,7 +1019,8 @@ void *lammps_last_thermo(void *handle, const char *what, int index) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->update || !lmp->output || !lmp->output->thermo) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } void *val = nullptr; @@ -1060,7 +1110,8 @@ void lammps_extract_box(void *handle, double *boxlo, double *boxhi, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->domain || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } @@ -1126,7 +1177,8 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->domain || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } Domain *domain = lmp->domain; @@ -1192,7 +1244,8 @@ void lammps_memory_usage(void *handle, double *meminfo) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } Info info(lmp); @@ -1226,12 +1279,16 @@ If LAMMPS was compiled with MPI_STUBS, this function returns -1. int lammps_get_mpi_comm(void *handle) { #ifdef MPI_STUBS - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + LAMMPS *lmp = nullptr; + const auto &mesg = fmt::format("ERROR: {}(): No MPI communicator conversion possible " + "with MPI STUBS\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; #else LAMMPS *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } MPI_Fint f_comm = MPI_Comm_c2f(lmp->world); @@ -1483,7 +1540,8 @@ int lammps_extract_setting(void *handle, const char *keyword) auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->domain || !lmp->force || !lmp->comm || !lmp->universe || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } @@ -2153,7 +2211,8 @@ void *lammps_extract_global(void *handle, const char *name) auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->update || !lmp->atom || !lmp->force || !lmp->domain || !lmp->domain->lattice || !lmp->update->integrate) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } @@ -2294,7 +2353,8 @@ int lammps_extract_pair_dimension(void * handle, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->force || !lmp->force->pair) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } @@ -2327,7 +2387,8 @@ void *lammps_extract_pair(void * handle, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->force || !lmp->force->pair) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } if (!name) return nullptr; @@ -2361,7 +2422,8 @@ int lammps_map_atom(void *handle, const void *id) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } if (!id) return -1; @@ -2401,7 +2463,8 @@ int lammps_extract_atom_datatype(void *handle, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } return lmp->atom->extract_datatype(name); @@ -2438,7 +2501,8 @@ int lammps_extract_atom_size(void *handle, const char *name, int type) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } return lmp->atom->extract_size(name, type); @@ -2478,7 +2542,8 @@ void *lammps_extract_atom(void *handle, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } return lmp->atom->extract(name); @@ -2600,7 +2665,8 @@ void *lammps_extract_compute(void *handle, const char *id, int style, int type) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } @@ -2832,7 +2898,8 @@ void *lammps_extract_fix(void *handle, const char *id, int style, int type, int { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } @@ -3030,7 +3097,8 @@ void *lammps_extract_variable(void *handle, const char *name, const char *group) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->input || !lmp->input->variable || !lmp->group) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } @@ -3095,7 +3163,8 @@ int lammps_extract_variable_datatype(void *handle, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } @@ -3185,7 +3254,8 @@ int lammps_set_string_variable(void *handle, const char *name, const char *str) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } int err = -1; @@ -3227,7 +3297,8 @@ int lammps_set_internal_variable(void *handle, const char *name, double value) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } @@ -3274,7 +3345,8 @@ string, otherwise 1. int lammps_variable_info(void *handle, int idx, char *buffer, int buf_size) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } Info info(lmp); @@ -3314,7 +3386,8 @@ double lammps_eval(void *handle, const char *expr) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0.0; } double result = 0.0; @@ -3352,7 +3425,8 @@ double lammps_eval(void *handle, const char *expr) void lammps_clearstep_compute(void *handle) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } lmp->modify->clearstep_compute(); @@ -3383,7 +3457,8 @@ void lammps_clearstep_compute(void *handle) { void lammps_addstep_compute_all(void *handle, void *newstep) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } auto ns = (bigint *) newstep; @@ -3413,7 +3488,8 @@ void lammps_addstep_compute_all(void *handle, void *newstep) { void lammps_addstep_compute(void *handle, void *newstep) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } auto ns = (bigint *) newstep; @@ -3475,7 +3551,8 @@ void lammps_gather_atoms(void *handle, const char *name, int dtype, int count, v { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !data) return; @@ -3636,7 +3713,8 @@ void lammps_gather_atoms_concat(void *handle, const char *name, int dtype, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->comm || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } @@ -3802,7 +3880,8 @@ void lammps_gather_atoms_subset(void *handle, const char *name, int dtype, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !ids || !data) return; @@ -3964,7 +4043,8 @@ void lammps_scatter_atoms(void *handle, const char *name, int dtype, int count, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !data) return; @@ -4117,7 +4197,8 @@ void lammps_scatter_atoms_subset(void *handle, const char *name, int dtype, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !ids || !data) return; @@ -4291,7 +4372,8 @@ void lammps_gather_bonds(void *handle, void *data) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->atom->avec || !lmp->comm || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!data) return; @@ -4408,7 +4490,8 @@ void lammps_gather_angles(void *handle, void *data) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->atom->avec || !lmp->comm || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!data) return; @@ -4526,7 +4609,8 @@ void lammps_gather_dihedrals(void *handle, void *data) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->atom->avec || !lmp->comm || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!data) return; @@ -4644,7 +4728,8 @@ void lammps_gather_impropers(void *handle, void *data) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->atom->avec || !lmp->comm || !lmp->memory) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!data) return; @@ -4756,7 +4841,8 @@ void lammps_gather(void *handle, const char *name, int dtype, int count, void *d { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !data) return; @@ -5015,7 +5101,8 @@ void lammps_gather_concat(void *handle, const char *name, int dtype, int count, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory || !lmp->modify || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !data) return; @@ -5284,7 +5371,8 @@ void lammps_gather_subset(void *handle, const char *name, int dtype, int count, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory || !lmp->modify || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !ids || !data) return; @@ -5551,7 +5639,8 @@ void lammps_scatter(void *handle, const char *name, int dtype, int count, void * { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory || !lmp->modify || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !data) return; @@ -5793,7 +5882,8 @@ void lammps_scatter_subset(void *handle, const char *name, int dtype, int count, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->atom || !lmp->memory || !lmp->modify || !lmp->comm) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!name || !data) return; @@ -6030,7 +6120,8 @@ int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type, { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->domain || !lmp->atom) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } if (!type || !x) return -1; @@ -6114,6 +6205,50 @@ int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type, return (int) lmp->atom->natoms - natoms_prev; } +/* ---------------------------------------------------------------------- */ + +/** Create new molecule template from JSON data provided as C-style string + * +\verbatim embed:rst + +.. versionadded:: TBD + +This function creates a new molecule template similar to the +:doc:`molecule command `, but uses JSON data passed +as a C-style string instead of reading it from a file. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param id molecule-ID + * \param json molecule data in JSON format as C-style string */ + +void lammps_create_molecule(void *handle, const char *id, const char *jsonstr) +{ + auto *lmp = (LAMMPS *) handle; + if (!lmp || !lmp->atom || !lmp->comm || !lmp->domain || !lmp->error) { + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); + return; + } + if (!id || !jsonstr) { + const auto &mesg = fmt::format("ERROR: {}(): Non-NULL arguments required\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); + return; + } + + BEGIN_CAPTURE + { + try { + auto jsondata = json::parse(jsonstr); + lmp->atom->add_molecule(id, jsondata); + } catch (std::exception &e) { + STORE_ERROR_MESSAGE(lmp, e.what()); + } + } + END_CAPTURE; +} + // ---------------------------------------------------------------------- // Library functions for accessing neighbor lists // ---------------------------------------------------------------------- @@ -6147,7 +6282,8 @@ int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type, int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int reqid) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->neighbor || !lmp->force) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } if (!style) return -1; @@ -6187,7 +6323,8 @@ int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int n int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->neighbor || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } if (!id) return -1; @@ -6227,7 +6364,8 @@ int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) { int lammps_find_compute_neighlist(void *handle, const char *id, int reqid) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->neighbor || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } if (!id) return -1; @@ -6323,7 +6461,8 @@ int lammps_request_single_neighlist(void *handle, const char *id, int flags, dou auto lmp = (LAMMPS *)handle; int idx = -1; if (!lmp || !lmp->error || !lmp->neighbor) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return -1; } @@ -6353,7 +6492,8 @@ int lammps_request_single_neighlist(void *handle, const char *id, int flags, dou int lammps_neighlist_num_elements(void *handle, int idx) { auto lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->neighbor) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } Neighbor *neighbor = lmp->neighbor; @@ -6383,7 +6523,8 @@ void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int int *numneigh, int **neighbors) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->neighbor) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!iatom || !numneigh || !neighbors) return; @@ -6433,7 +6574,8 @@ int lammps_version(void *handle) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } @@ -6782,7 +6924,8 @@ Valid categories are: *atom*\ , *integrate*\ , *minimize*\ , int lammps_has_style(void *handle, const char *category, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } if (!category || !name) return 0; @@ -6809,7 +6952,8 @@ categories. int lammps_style_count(void *handle, const char *category) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } if (!category) return 0; @@ -6840,7 +6984,8 @@ int lammps_style_count(void *handle, const char *category) { int lammps_style_name(void *handle, const char *category, int idx, char *buffer, int buf_size) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } if (!category || !buffer) return 0; @@ -6880,7 +7025,8 @@ int lammps_has_id(void *handle, const char *category, const char *name) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify || !lmp->output || !lmp->group || !lmp->atom || !lmp->domain || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } if (!category || !name) return 0; @@ -6926,7 +7072,8 @@ int lammps_id_count(void *handle, const char *category) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify || !lmp->output || !lmp->group || !lmp->atom || !lmp->domain || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } if (!category) return 0; @@ -6977,7 +7124,8 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify || !lmp->output || !lmp->group || !lmp->atom || !lmp->domain || !lmp->input || !lmp->input->variable) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } if (!buffer || !category || (idx < 0)) return 0; @@ -7205,7 +7353,8 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id || !ptr) return; @@ -7273,7 +7422,8 @@ double **lammps_fix_external_get_force(void *handle, const char *id) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return nullptr; } if (!id) return nullptr; @@ -7328,7 +7478,8 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id) return; @@ -7382,7 +7533,8 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id || !virial) return; @@ -7436,7 +7588,8 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id || !eng) return; @@ -7493,7 +7646,8 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id || !virial) return; @@ -7543,7 +7697,8 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id) return; @@ -7603,7 +7758,8 @@ void lammps_fix_external_set_vector(void *handle, const char *id, int idx, doubl { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->modify) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } if (!id) return; @@ -7672,7 +7828,8 @@ int lammps_is_running(void *handle) { auto lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->update) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return 0; } return lmp->update->whichflag; @@ -7689,7 +7846,8 @@ void lammps_force_timeout(void *handle) { auto *lmp = (LAMMPS *) handle; if (!lmp || !lmp->error || !lmp->timer) { - lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + const auto &mesg = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR); + STORE_ERROR_MESSAGE(lmp, mesg); return; } return lmp->timer->force_timeout(); diff --git a/src/library.h b/src/library.h index a4ca396628..acddca89a2 100644 --- a/src/library.h +++ b/src/library.h @@ -140,6 +140,7 @@ void lammps_close(void *handle); void lammps_mpi_init(); void lammps_mpi_finalize(); void lammps_kokkos_finalize(); +void lammps_plugin_finalize(); void lammps_python_finalize(); void lammps_error(void *handle, int error_type, const char *error_text); @@ -239,6 +240,8 @@ int lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type, const double *v, const int64_t *image, int bexpand); #endif +void lammps_create_molecule(void *handle, const char *id, const char *json); + /* ---------------------------------------------------------------------- * Library functions for accessing neighbor lists * ---------------------------------------------------------------------- */ diff --git a/src/lmppython.cpp b/src/lmppython.cpp index b3c52111fe..f7a213302a 100644 --- a/src/lmppython.cpp +++ b/src/lmppython.cpp @@ -14,9 +14,8 @@ #include "lmppython.h" #if defined(LMP_PYTHON) #include "python_impl.h" -#else -#include "error.h" #endif +#include "error.h" using namespace LAMMPS_NS; @@ -43,7 +42,7 @@ void Python::init() #if defined(LMP_PYTHON) if (!impl) impl = new PythonImpl(lmp); #else - error->all(FLERR, "Python support missing! Compile with PYTHON package installed!"); + error->all(FLERR, Error::NOLASTLINE, "Python support missing! Compile with PYTHON package installed!"); #endif } @@ -67,10 +66,10 @@ void Python::command(int narg, char **arg) /* ------------------------------------------------------------------ */ -void Python::invoke_function(int ifunc, char *result) +void Python::invoke_function(int ifunc, char *result, double *dvalue) { init(); - impl->invoke_function(ifunc, result); + impl->invoke_function(ifunc, result, dvalue); } /* ------------------------------------------------------------------ */ @@ -83,10 +82,19 @@ int Python::find(const char *name) /* ------------------------------------------------------------------ */ -int Python::variable_match(const char *name, const char *varname, int numeric) +int Python::function_match(const char *name, const char *varname, int numeric, Error *errptr) { init(); - return impl->variable_match(name, varname, numeric); + return impl->function_match(name, varname, numeric, errptr); +} + +/* ------------------------------------------------------------------ */ + +int Python::wrapper_match(const char *name, const char *varname, int narg, int *argvars, + Error *errptr) +{ + init(); + return impl->wrapper_match(name, varname, narg, argvars, errptr); } /* ------------------------------------------------------------------ */ diff --git a/src/lmppython.h b/src/lmppython.h index d961e1b046..f7db8a4c06 100644 --- a/src/lmppython.h +++ b/src/lmppython.h @@ -22,9 +22,10 @@ class PythonInterface { public: virtual ~PythonInterface() noexcept(false) {} virtual void command(int, char **) = 0; - virtual void invoke_function(int, char *) = 0; + virtual void invoke_function(int, char *, double *) = 0; virtual int find(const char *) = 0; - virtual int variable_match(const char *, const char *, int) = 0; + virtual int function_match(const char *, const char *, int, Error *) = 0; + virtual int wrapper_match(const char *, const char *, int, int *, Error *) = 0; virtual char *long_string(int ifunc) = 0; virtual int execute_string(char *) = 0; virtual int execute_file(char *) = 0; @@ -37,9 +38,10 @@ class Python : protected Pointers { ~Python() override; void command(int, char **); - void invoke_function(int, char *); + void invoke_function(int, char *, double *); int find(const char *); - int variable_match(const char *, const char *, int); + int function_match(const char *, const char *, int, Error *); + int wrapper_match(const char *, const char *, int, int *, Error *); char *long_string(int ifunc); int execute_string(char *); int execute_file(char *); diff --git a/src/main.cpp b/src/main.cpp index 951d828b51..65f5a9658d 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -35,6 +35,7 @@ static void finalize() { lammps_kokkos_finalize(); lammps_python_finalize(); + lammps_plugin_finalize(); } /* ---------------------------------------------------------------------- diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h index 6db06e0550..bedbfee333 100644 --- a/src/math_eigen_impl.h +++ b/src/math_eigen_impl.h @@ -215,8 +215,8 @@ namespace MathEigen { public: // C++ boilerplate: copy and move constructor, swap, and assignment operator Jacobi(const Jacobi& source); - Jacobi(Jacobi&& other); - void swap(Jacobi &other); + Jacobi(Jacobi&& other) noexcept; + void swap(Jacobi &other) noexcept; Jacobi& operator = (Jacobi source); }; // class Jacobi @@ -878,7 +878,7 @@ Jacobi(const Jacobi& source) template void Jacobi:: -swap(Jacobi &other) { +swap(Jacobi &other) noexcept { std::swap(n, other.n); std::swap(is_preallocated, other.is_preallocated); std::swap(max_idx_row, other.max_idx_row); @@ -888,7 +888,7 @@ swap(Jacobi &other) { // Move constructor (C++11) template Jacobi:: -Jacobi(Jacobi&& other) { +Jacobi(Jacobi&& other) noexcept { Init(); this->swap(other); } diff --git a/src/molecule.cpp b/src/molecule.cpp index 318e2a1e0f..906be0a4cb 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -20,16 +20,20 @@ #include "domain.h" #include "error.h" #include "force.h" +#include "json.h" #include "label_map.h" #include "math_eigen.h" #include "math_extra.h" +#include "math_special.h" #include "memory.h" #include "tokenizer.h" +#include "update.h" #include #include using namespace LAMMPS_NS; +using MathSpecial::powint; static constexpr int MAXLINE = 1024; static constexpr double EPSILON = 1.0e-7; @@ -39,7 +43,7 @@ static constexpr double SINERTIA = 0.4; // moment of inertia prefactor for sp /* ---------------------------------------------------------------------- */ -Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : +Molecule::Molecule(LAMMPS *lmp) : Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr), radius(nullptr), rmass(nullptr), mu(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr), num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), @@ -52,22 +56,32 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : dx(nullptr), dxcom(nullptr), dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr) { - me = comm->me; - - if (index >= narg) utils::missing_cmd_args(FLERR, "molecule", error); - - id = utils::strdup(arg[0]); - if (!utils::is_id(id)) - error->all(FLERR, Error::ARGZERO, - "Molecule template ID {} must have only alphanumeric or underscore" - " characters", - id); - // parse args until reach unknown arg (next file) toffset = 0; boffset = aoffset = doffset = ioffset = 0; sizescale = 1.0; + json_format = 0; + + // initialize all fields to empty + + Molecule::initialize(); +} + +// ------------------------------------------------------------------------------ +// process arguments from "molecule" command +// ------------------------------------------------------------------------------ + +void Molecule::command(int narg, char **arg, int &index) +{ + if (index >= narg) utils::missing_cmd_args(FLERR, "molecule", error); + + id = utils::strdup(arg[0]); + if (!utils::is_id(id)) + error->all(FLERR, Error::ARGZERO, + "Molecule template ID {} must have only alphanumeric or underscore characters", id); + + // parse args until reach unknown arg (next file) fileiarg = index; @@ -120,7 +134,7 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : } else break; } - + // clang-format on index = iarg; if (atom->labelmapflag && @@ -138,43 +152,1683 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : else last = 0; - // initialize all fields to empty + // JSON files must have the extension .json - Molecule::initialize(); + std::string filename = arg[fileiarg]; + if (utils::strmatch(filename, "\\.json$")) { - // scan file for sizes of all fields and allocate storage for them + json moldata; + std::vector jsondata; + int jsondata_size = 0; - if (me == 0) { - fp = fopen(arg[fileiarg], "r"); - if (fp == nullptr) - error->one(FLERR, fileiarg, "Cannot open molecule file {}: {}", arg[fileiarg], - utils::getsyserror()); + if (comm->me == 0) { + fp = fopen(filename.c_str(), "r"); + if (fp == nullptr) + error->one(FLERR, fileiarg, "Cannot open molecule file {}: {}", filename, utils::getsyserror()); + try { + // try to parse as a JSON file. parser throws an exception on errors + // if successful, temporarily serialize to bytearray for communication + moldata = json::parse(fp); + jsondata = json::to_ubjson(moldata); + jsondata_size = jsondata.size(); + fclose(fp); + } catch (std::exception &e) { + fclose(fp); + error->one(FLERR, fileiarg, "Error parsing JSON file {}: {}", filename, e.what()); + } + } + MPI_Bcast(&jsondata_size, 1, MPI_INT, 0, world); + + if (jsondata_size > 0) { + + // broadcast binary JSON data to all processes and deserialize again + + if (comm->me != 0) jsondata.resize(jsondata_size); + MPI_Bcast(jsondata.data(), jsondata_size, MPI_CHAR, 0, world); + + // convert back to json class on all processors and free temporary storage + moldata.clear(); + moldata = json::from_ubjson(jsondata); + jsondata.clear(); // free binary data + + // process JSON data + Molecule::from_json(id, moldata); + } else { + error->all(FLERR, "Molecule file {} does not contain JSON data", filename); + } + + } else { // process native molecule file + + if (comm->me == 0) { + fp = fopen(filename.c_str(), "r"); + if (fp == nullptr) + error->one(FLERR, fileiarg, "Cannot open molecule file {}: {}", filename, utils::getsyserror()); + } + + // scan file for sizes of all fields and allocate storage for them + + Molecule::read(0); + Molecule::allocate(); + + // read file again to populate all fields + + if (comm->me == 0) rewind(fp); + Molecule::read(1); + if (comm->me == 0) fclose(fp); } - Molecule::read(0); - if (me == 0) fclose(fp); + Molecule::stats(); +} + +// ------------------------------------------------------------------------------ +// convert json data structure to molecule data structure +// ------------------------------------------------------------------------------ + +void Molecule::from_json(const std::string &molid, const json &moldata) +{ + json_format = 1; + if (!utils::is_id(molid)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template ID {} must have only alphanumeric or underscore characters", + molid); + delete[] id; + id = utils::strdup(molid); + + // check required fields if JSON data is compatible + + std::string val; + if (moldata.contains("application")) { + if (moldata["application"] != "LAMMPS") + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON data is for incompatible application: {}", id, + std::string(moldata["application"])); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON data does not contain required \"application\" field", + id); + } + if (moldata.contains("format")) { + if (moldata["format"] != "molecule") + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON data is not for a molecule: {}", id, + std::string(moldata["format"])); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON data does not contain required \"format\" field", id); + } + if (moldata.contains("revision")) { + int rev = moldata["revision"]; + if ((rev < 1) || (rev > 1)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data with unsupported revision {}", id, rev); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON data does not contain required \"revision\" field", id); + } + + // length of types data list determines the number of atoms in the template and is thus required + if (!moldata.contains("types")) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON data does not contain required \"types\" field", id); + + // optional fields + + // check for compatible units + + if (moldata.contains("units")) { + bool incompatible_units = true; + auto jsonunits = std::string(moldata["units"]); + auto lammpsunits = std::string(update->unit_style); + if ((jsonunits == "real") || (jsonunits == "metal")) { + if ((lammpsunits == "real") || (lammpsunits == "metal")) incompatible_units = false; + } else if (jsonunits == lammpsunits) { + incompatible_units = false; + } + + if (incompatible_units) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Incompatible units in JSON molecule data: current = {}, JSON = {}", + id, lammpsunits, jsonunits); + } + if (moldata.contains("title")) title = moldata["title"]; + + // determine and check sizes + + int dummyvar = 0; + +#define JSON_INIT_FIELD(field, sizevar, flagvar, required, sizecheck) \ + sizevar = 0; \ + flagvar = 0; \ + if (moldata.contains(#field)) { \ + if (!moldata[#field].contains("format")) \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: JSON molecule data does not contain required \"format\" " \ + "field for '{}'", \ + id, #field); \ + if (moldata[#field].contains("data")) { \ + flagvar = 1; \ + sizevar = moldata[#field]["data"].size(); \ + } else { \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: JSON molecule data does not contain required \"data\" " \ + "field for '{}'", \ + id, #field); \ + } \ + if (sizevar < 1) \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: No {} entries in JSON data for molecule", id, #field); \ + } else { \ + if (required) \ + error->all( \ + FLERR, Error::NOLASTLINE, \ + "Molecule template {}: JSON data for molecule does not contain required '{}' field", id, \ + #field); \ + } \ + if (flagvar && sizecheck && (sizecheck != sizevar)) \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: Found {} instead of {} data entries for '{}'", id, sizevar, \ + sizecheck, #field); + + JSON_INIT_FIELD(types, natoms, typeflag, true, 0); + JSON_INIT_FIELD(coords, dummyvar, xflag, false, natoms); + JSON_INIT_FIELD(molecules, dummyvar, moleculeflag, false, natoms); + JSON_INIT_FIELD(fragments, nfragments, fragmentflag, false, 0); + JSON_INIT_FIELD(charges, dummyvar, qflag, false, natoms); + JSON_INIT_FIELD(diameters, dummyvar, radiusflag, false, natoms); + JSON_INIT_FIELD(dipoles, dummyvar, muflag, false, natoms); + JSON_INIT_FIELD(masses, dummyvar, rmassflag, false, natoms); + JSON_INIT_FIELD(bonds, nbonds, bondflag, false, 0); + JSON_INIT_FIELD(angles, nangles, angleflag, false, 0); + JSON_INIT_FIELD(dihedrals, ndihedrals, dihedralflag, false, 0); + JSON_INIT_FIELD(impropers, nimpropers, improperflag, false, 0); + +#undef JSON_INIT_FIELD + // special is nested + + if (moldata.contains("special")) { + if (moldata["special"].contains("counts")) { + nspecialflag = 1; + maxspecial = 0; + const auto &specialcounts = moldata["special"]["counts"]; + if (!specialcounts.contains("format")) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"format\" " + "field for 'special:counts'", + id); + if (specialcounts.contains("data")) { + if ((int) specialcounts["data"].size() != natoms) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Found {} instead of {} data entries for 'special:counts'", id, + specialcounts["data"].size(), natoms); + for (const auto &item : specialcounts["data"]) { + if (item.size() != 4) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Found {} instead of 4 data entries for 'special:counts'", id, + item.size()); + + const auto &vals = item.get>(); + int sumspecial = vals[1] + vals[2] + vals[3]; + maxspecial = MAX(maxspecial, sumspecial); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"data\" " + "field for 'special:counts'", + id); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required 'counts' " + "field for \"special\"", + id); + } + + if (moldata["special"].contains("bonds")) { + specialflag = tag_require = 1; + const auto &specialbonds = moldata["special"]["bonds"]; + if (!specialbonds.contains("format")) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"format\" " + "field for \"special:bonds\"", + id); + if (specialbonds.contains("data")) { + if ((int) specialbonds["data"].size() != natoms) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Found {} instead of {} data entries for \"special:bonds\"", id, + specialbonds["data"].size(), natoms); + if (specialbonds["data"][0] != 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: \"special:bonds\" is incorrectly formatted: {}", id, + to_string(specialbonds["data"][0])); + for (int i = 0; i < natoms; ++i) { + if ((int) specialbonds["data"][i][1].size() > maxspecial) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Number of data entries in \"special:bonds\" for atom " + "{} exceeds limit: {} vs {}", + id, specialbonds["data"][i][1].size(), maxspecial); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"data\" " + "field for \"special:bonds\"", + id); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"bonds\" " + "field for \"special\"", + id); + } + } + + // shake is nested + + if (moldata.contains("shake")) { + shakeflag = shakeflagflag = shaketypeflag = shakeatomflag = 0; + const auto &shakedata = moldata["shake"]; + + if (shakedata.contains("flags")) { + if (!shakedata["flags"].contains("format")) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"format\" " + "field for \"shake:flags\"", + id); + if (shakedata["flags"].contains("data")) { + shakeflagflag = 1; + if ((int) shakedata["flags"]["data"].size() != natoms) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Found {} instead of {} data entries for \"shake:flags\"", id, + shakedata["flags"]["data"].size(), natoms); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"data\" " + "field for \"shake:flags\"", + id); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required 'flags' " + "field for \"shake\"", + id); + } + + if (shakedata.contains("atoms")) { + if (!shakedata["atoms"].contains("format")) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"format\" " + "field for \"shake:atoms\"", + id); + if (shakedata["atoms"].contains("data")) { + shakeatomflag = 1; + tag_require = 1; + if ((int) shakedata["atoms"]["data"].size() != natoms) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Found {} instead of {} data entries for \"shake:atoms\"", id, + shakedata["atoms"]["data"].size(), natoms); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"data\" " + "field for \"shake:atoms\"", + id); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"atoms\" " + "field for \"shake\"", + id); + } + + if (shakedata.contains("types")) { + if (!shakedata["types"].contains("format")) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"format\" " + "field for \"shake:types\"", + id); + if (shakedata["types"].contains("data")) { + shaketypeflag = 1; + tag_require = 1; + if ((int) shakedata["types"]["data"].size() != natoms) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Found {} instead of {} data entries for \"shake:types\"", id, + shakedata["types"]["data"].size(), natoms); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"data\" " + "field for \"shake:types\"", + id); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data does not contain required \"types\" " + "field for \"shake\"", + id); + } + if (shakeflagflag && shakeatomflag && shaketypeflag) shakeflag = 1; + } + + if ((nbonds > 0) || (nangles > 0) || (ndihedrals > 0) || (nimpropers > 0)) tag_require = 1; + + // extract global properties, if present + + if (moldata.contains("masstotal")) { + massflag = 1; + masstotal = double(moldata["masstotal"]) * sizescale * sizescale * sizescale; + } + + if (moldata.contains("com") && (moldata["com"].size() == 3)) { + comflag = 1; + com[0] = double(moldata["com"][0]) * sizescale; + com[1] = double(moldata["com"][1]) * sizescale; + com[2] = double(moldata["com"][2]) * sizescale; + } + + if (moldata.contains("inertia") && (moldata["inertia"].size() == 6)) { + inertiaflag = 1; + const double scale5 = powint(sizescale, 5); + itensor[0] = double(moldata["inertia"][0]) * scale5; + itensor[1] = double(moldata["inertia"][1]) * scale5; + itensor[2] = double(moldata["inertia"][2]) * scale5; + itensor[3] = double(moldata["inertia"][3]) * scale5; + itensor[4] = double(moldata["inertia"][4]) * scale5; + itensor[5] = double(moldata["inertia"][5]) * scale5; + } + + if (moldata.contains("body")) { + avec_body = dynamic_cast(atom->style_match("body")); + if (!avec_body) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule data requires atom style body", id); + + if (moldata["body"].contains("integers") && moldata["body"].contains("doubles")) { + bodyflag = radiusflag = dbodyflag = ibodyflag = 1; + nibody = moldata["body"]["integers"].size(); + ndbody = moldata["body"]["doubles"].size(); + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: JSON molecule \"body\" data requires \"integers\" and " + "\"doubles\" sections", + id); + } + } + + // checks. No checks for < 0 needed since size() is at least 0 + + if ((domain->dimension == 2) && (com[2] != 0.0)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Molecule data z center-of-mass must be 0.0 for 2d systems", + id); + + // allocate required storage + Molecule::allocate(); - // read file again to populate all fields + // count = vector for tallying bonds,angles,etc per atom - if (me == 0) fp = fopen(arg[fileiarg], "r"); - Molecule::read(1); - if (me == 0) fclose(fp); + memory->create(count, natoms, "molecule:count"); - // stats + // process data sections + std::vector secfmt; - if (title.empty()) title = "(no title)"; - if (me == 0) - utils::logmesg(lmp, - "Read molecule template {}:\n{}\n" - " {} molecules\n" - " {} fragments\n" - " {} atoms with max type {}\n" - " {} bonds with max type {}\n" - " {} angles with max type {}\n" - " {} dihedrals with max type {}\n" - " {} impropers with max type {}\n", - id, title, nmolecules, nfragments, natoms, ntypes, nbonds, nbondtypes, nangles, - nangletypes, ndihedrals, ndihedraltypes, nimpropers, nimpropertypes); + // coords + if (xflag) { + for (int i = 0; i < 4; ++i) secfmt.push_back(moldata["coords"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "x") && (secfmt[2] == "y") && + (secfmt[3] == "z")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["coords"]["data"]) { + if (c.size() < 4) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"coords\" section of molecule JSON data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"coords\" section of molecule JSON " + "data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in coords section of molecule JSON data", + id, iatom + 1); + count[iatom]++; + x[iatom][0] = c[1]; + x[iatom][1] = c[2]; + x[iatom][2] = c[3]; + + x[iatom][0] *= sizescale; + x[iatom][1] *= sizescale; + x[iatom][2] *= sizescale; + } + + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"coords\" JSON section", id, i + 1); + } + } + if (domain->dimension == 2) { + for (int i = 0; i < natoms; i++) { + if (x[i][2] != 0.0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Z coord for atom {} must be 0.0 for 2d-simulation", + id, i + 1); + } + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"coords\" format [\"atom-id\",\"x\",\"y\",\"z\"] " + "but found [\"{}\",\"{}\",\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1], secfmt[2], secfmt[3]); + } + } + + // types (is a required section and we tested for it above) + + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(moldata["types"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "type")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["types"]["data"]) { + if (c.size() < 2) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"types\" section of molecule JSON data: {}", id, + to_string(c)); + if (!c[0].is_number_integer()) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"types\" section of molecule JSON data: {}", + id, to_string(c[0])); + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in types section of molecule JSON data", id, + iatom + 1); + if (c[1].is_number_integer()) { // numeric type + type[iatom] = int(c[1]) + toffset; + } else { + const auto &typestr = std::string(c[1]); + if (!atom->labelmapflag) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom type in \"types\" JSON section", id, + typestr); + type[iatom] = atom->lmap->find(typestr, Atom::ATOM); + if (type[iatom] == -1) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Unknown atom type {} in \"types\" JSON section", id, + typestr); + } + count[iatom]++; + } + // checks + ntypes = 0; + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"types\" JSON section", id, i + 1); + } + for (int i = 0; i < natoms; i++) { + if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) + error->all(FLERR, fileiarg, "Invalid atom type {} for atom {} in molecule file", type[i], + i + 1); + ntypes = MAX(ntypes, type[i]); + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"types\" format [\"atom-id\",\"type\"] but found " + "[\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + + // molecules + + if (moleculeflag) { + + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(moldata["molecules"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "molecule-id")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["molecules"]["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"molecules\" section of molecule JSON " + "data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"molecules\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Invalid atom-id {} in \"molecules\" section of molecule JSON data", + iatom + 1); + if (!c[1].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid molecule-id in \"molecules\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + molecule[iatom] = int(c[1]); + if (molecule[iatom] < 0) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid molecule-id in \"molecules\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"molecules\" JSON section", id, + i + 1); + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"molecules\" format " + "[\"atom-id\",\"molecule-id\"] but found " + "[\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // fragments + + if (fragmentflag) { + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(moldata["fragments"]["format"][i]); + if ((secfmt[0] == "fragment-id") && (secfmt[1] == "atom-id-list")) { + + for (int i = 0; i < nfragments; ++i) { + fragmentnames[i] = to_string(moldata["fragments"]["data"][i][0]); + for (const auto &c : moldata["fragments"]["data"][i][1]) { + if (!c.is_number_integer()) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"fragments\" section JSON data: {}", id, + to_string(c)); + + const int iatom = int(c) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Invalid atom id {} in \"fragments\" section of molecule JSON data", + iatom + 1); + fragmentmask[i][iatom] = 1; + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"fragments\" format " + "[\"fragment-id\",\"atom-id-list\"] but found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // charges + + if (qflag) { + + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(moldata["charges"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "charge")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["charges"]["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"charges\" section of molecule JSON " + "data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"charges\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Invalid atom-id {} in \"charges\" section of molecule JSON data", iatom + 1); + if (!c[1].is_number()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid charge in \"charges\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + q[iatom] = double(c[1]); + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"charges\" JSON section", id, + i + 1); + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"charges\" format [\"atom-id\",\"charge\"] but " + "found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // diameters + + if (radiusflag && !bodyflag) { + maxradius = 0.0; + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(moldata["diameters"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "diameter")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["diameters"]["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"diameters\" section of molecule JSON " + "data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"diameters\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Invalid atom-id {} in \"diameters\" section of molecule JSON data", + iatom + 1); + if (!c[1].is_number()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid diameter in \"diameters\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + radius[iatom] = double(c[1]) * sizescale * 0.5; + maxradius = MAX(maxradius, radius[iatom]); + if (!c[1].is_number()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid diameter in \"diameters\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"diameters\" JSON section", id, + i + 1); + } + if (radius[i] < 0.0) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom diameter {} for atom {} in molecule JSON data", + id, radius[i] * 2.0 / sizescale, i + 1); + } + } else { + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"diameters\" format [\"atom-id\",\"diameter\"] but " + "found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // dipoles + + if (muflag) { + + secfmt.clear(); + for (int i = 0; i < 4; ++i) secfmt.push_back(moldata["dipoles"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "mux") && (secfmt[2] == "muy") && + (secfmt[3] == "muz")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["dipoles"]["data"]) { + if (c.size() < 4) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"dipoles\" section of molecule JSON data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"dipoles\" section of molecule JSON " + "data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in dipoles section of molecule JSON data", + id, iatom + 1); + count[iatom]++; + mu[iatom][0] = c[1]; + mu[iatom][1] = c[2]; + mu[iatom][2] = c[3]; + mu[iatom][0] *= sizescale; + mu[iatom][1] *= sizescale; + mu[iatom][2] *= sizescale; + } + + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"dipoles\" JSON section", id, + i + 1); + } + } + if (domain->dimension == 2) { + for (int i = 0; i < natoms; i++) + if (mu[i][2] != 0.0) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: dipole moment z-component in JSON data for atom {} " + "must be 0.0 for 2d-simulation", + id, i + 1); + } + } else { + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"dipoles\" format [\"atom-id\",\"mux\",\"muy\",\"muz\"] " + "but found [\"{}\",\"{}\",\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1], secfmt[2], secfmt[3]); + } + } + + // masses + + if (rmassflag) { + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(moldata["masses"]["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "mass")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : moldata["masses"]["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"masses\" section of molecule JSON " + "data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"masses\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in \"masses\" section of molecule " + "JSON data", + iatom + 1); + if (!c[1].is_number()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid mass in \"masses\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + rmass[iatom] = double(c[1]) * sizescale * sizescale * sizescale; + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"masses\" JSON section", id, i + 1); + } + if (rmass[i] <= 0.0) + error->all(FLERR, Error::NOLASTLINE, + "Invalid atom mass {} for atom {} in molecule JSON data", + rmass[i] / sizescale / sizescale / sizescale, i + 1); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"masses\" format [\"atom-id\",\"mass\"] but " + "found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // bonds + + if (bondflag) { + int itype; + tagint m, atom1, atom2; + const int newton_bond = force->newton_bond; + + // must loop over data twice: first time to count, second time to apply + + for (int flag = 0; flag < 2; ++flag) { + secfmt.clear(); + for (int i = 0; i < 3; ++i) secfmt.push_back(moldata["bonds"]["format"][i]); + if ((secfmt[0] == "bond-type") && (secfmt[1] == "atom1") && (secfmt[2] == "atom2")) { + + if (flag == 0) { + memset(count, 0, natoms * sizeof(int)); + } else { + // must reallocate here in second iteration because bond_per_atom was not set for allocate() . + memory->destroy(bond_type); + memory->destroy(bond_atom); + memory->create(bond_type, natoms, bond_per_atom, "molecule:bond_type"); + memory->create(bond_atom, natoms, bond_per_atom, "molecule:bond_atom"); + + memset(num_bond, 0, natoms * sizeof(int)); + } + + for (int i = 0; i < nbonds; ++i) { + const auto &item = moldata["bonds"]["data"][i]; + if (item.size() < 3) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid format of JSON data for bond {}: {}", id, + i + 1, to_string(item)); + + if (item[0].is_number_integer()) { // numeric type + itype = int(item[0]) + boffset; + } else { + const auto &typestr = std::string(item[0]); + if (!atom->labelmapflag) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid bond type in \"bonds\" JSON section", id, + typestr); + itype = atom->lmap->find(typestr, Atom::BOND); + if (itype == -1) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Unknown bond type {} in \"bonds\" JSON section", id, + typestr); + } + + atom1 = tagint(item[1]); + atom2 = tagint(item[2]); + if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || + (atom1 == atom2)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom ID in bond {}: {}", id, i + 1, + to_string(item)); + if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes))) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid bond type in bond {}: {}", id, i + 1, + to_string(item)); + if (flag == 0) { + count[atom1 - 1]++; + if (newton_bond == 0) count[atom2 - 1]++; + } else { + m = atom1 - 1; + nbondtypes = MAX(nbondtypes, itype); + bond_type[m][num_bond[m]] = itype; + bond_atom[m][num_bond[m]] = atom2; + num_bond[m]++; + if (newton_bond == 0) { + m = atom2 - 1; + bond_type[m][num_bond[m]] = itype; + bond_atom[m][num_bond[m]] = atom1; + num_bond[m]++; + } + } + } + + // bond_per_atom = max of count vector + + if (flag == 0) { + bond_per_atom = 0; + for (int i = 0; i < natoms; i++) bond_per_atom = MAX(bond_per_atom, count[i]); + } + } + } + } + + // angles + + if (angleflag) { + int itype; + tagint m, atom1, atom2, atom3; + const int newton_bond = force->newton_bond; + + // must loop over data twice: first time to count, second time to apply + + for (int flag = 0; flag < 2; ++flag) { + secfmt.clear(); + for (int i = 0; i < 4; ++i) secfmt.push_back(moldata["angles"]["format"][i]); + if ((secfmt[0] == "angle-type") && (secfmt[1] == "atom1") && (secfmt[2] == "atom2") && + (secfmt[3] == "atom3")) { + + if (flag == 0) { + memset(count, 0, natoms * sizeof(int)); + } else { + // must reallocate here in second iteration because angle_per_atom was not set for allocate() . + memory->destroy(angle_type); + memory->destroy(angle_atom1); + memory->destroy(angle_atom2); + memory->destroy(angle_atom3); + memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type"); + memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1"); + memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2"); + memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3"); + + memset(num_angle, 0, natoms * sizeof(int)); + } + + for (int i = 0; i < nangles; ++i) { + const auto &item = moldata["angles"]["data"][i]; + if (item.size() < 4) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid format of JSON data for angle {}: {}", id, + i + 1, to_string(item)); + + if (item[0].is_number_integer()) { // numeric type + itype = int(item[0]) + aoffset; + } else { + const auto &typestr = std::string(item[0]); + if (!atom->labelmapflag) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid angle type in \"angles\" JSON section", id, + typestr); + itype = atom->lmap->find(typestr, Atom::ANGLE); + if (itype == -1) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Unknown angle type {} in \"angles\" JSON section", + id, typestr); + } + + atom1 = tagint(item[1]); + atom2 = tagint(item[2]); + atom3 = tagint(item[3]); + + if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || + (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || + (atom2 == atom3)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom ID in angle {}: {}", id, i + 1, + to_string(item)); + if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes))) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid angle type in angle {}: {}", id, i + 1, + to_string(item)); + if (flag == 0) { + count[atom1 - 1]++; + if (newton_bond == 0) { + count[atom2 - 1]++; + count[atom3 - 1]++; + } + } else { + m = atom2 - 1; + nangletypes = MAX(nangletypes, itype); + angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + m = atom3 - 1; + angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + } + } + } + + // angle_per_atom = max of count vector + + if (flag == 0) { + angle_per_atom = 0; + for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]); + } + } + } + } + + // dihedrals + + if (dihedralflag) { + int itype; + tagint m, atom1, atom2, atom3, atom4; + const int newton_bond = force->newton_bond; + + // must loop over data twice: first time to count, second time to apply + + for (int flag = 0; flag < 2; ++flag) { + secfmt.clear(); + for (int i = 0; i < 5; ++i) secfmt.push_back(moldata["dihedrals"]["format"][i]); + if ((secfmt[0] == "dihedral-type") && (secfmt[1] == "atom1") && (secfmt[2] == "atom2") && + (secfmt[3] == "atom3") && (secfmt[4] == "atom4")) { + + if (flag == 0) { + memset(count, 0, natoms * sizeof(int)); + } else { + // must reallocate here in second iteration because dihedral_per_atom was not set for allocate() . + memory->destroy(dihedral_type); + memory->destroy(dihedral_atom1); + memory->destroy(dihedral_atom2); + memory->destroy(dihedral_atom3); + memory->destroy(dihedral_atom4); + memory->create(dihedral_type, natoms, dihedral_per_atom, "molecule:dihedral_type"); + memory->create(dihedral_atom1, natoms, dihedral_per_atom, "molecule:dihedral_atom1"); + memory->create(dihedral_atom2, natoms, dihedral_per_atom, "molecule:dihedral_atom2"); + memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3"); + memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4"); + + memset(num_dihedral, 0, natoms * sizeof(int)); + } + + for (int i = 0; i < ndihedrals; ++i) { + const auto &item = moldata["dihedrals"]["data"][i]; + if (item.size() < 4) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid format of JSON data for dihedral {}: {}", id, + i + 1, to_string(item)); + + if (item[0].is_number_integer()) { // numeric type + itype = int(item[0]) + aoffset; + } else { + const auto &typestr = std::string(item[0]); + if (!atom->labelmapflag) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid dihedral type in \"dihedrals\" JSON section", id, + typestr); + itype = atom->lmap->find(typestr, Atom::DIHEDRAL); + if (itype == -1) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Unknown dihedral type {} in \"dihedrals\" JSON section", + id, typestr); + } + + atom1 = tagint(item[1]); + atom2 = tagint(item[2]); + atom3 = tagint(item[3]); + atom4 = tagint(item[4]); + + if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || + (atom3 <= 0) || (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || + (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || + (atom2 == atom4) || (atom3 == atom4)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom ID in dihedral {}: {}", id, i + 1, + to_string(item)); + if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes))) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid dihedral type in dihedral {}: {}", id, i + 1, + to_string(item)); + if (flag == 0) { + count[atom1 - 1]++; + if (newton_bond == 0) { + count[atom2 - 1]++; + count[atom3 - 1]++; + count[atom4 - 1]++; + } + } else { + m = atom2 - 1; + ndihedraltypes = MAX(ndihedraltypes, itype); + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + m = atom3 - 1; + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + m = atom4 - 1; + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + } + } + } + + // dihedral_per_atom = max of count vector + + if (flag == 0) { + dihedral_per_atom = 0; + for (int i = 0; i < natoms; i++) dihedral_per_atom = MAX(dihedral_per_atom, count[i]); + } + } + } + } + + // impropers + + if (improperflag) { + int itype; + tagint m, atom1, atom2, atom3, atom4; + const int newton_bond = force->newton_bond; + + // must loop over data twice: first time to count, second time to apply + + for (int flag = 0; flag < 2; ++flag) { + secfmt.clear(); + for (int i = 0; i < 5; ++i) secfmt.push_back(moldata["impropers"]["format"][i]); + if ((secfmt[0] == "improper-type") && (secfmt[1] == "atom1") && (secfmt[2] == "atom2") && + (secfmt[3] == "atom3") && (secfmt[4] == "atom4")) { + + if (flag == 0) { + memset(count, 0, natoms * sizeof(int)); + } else { + // must reallocate here in second iteration because improper_per_atom was not set for allocate() . + memory->destroy(improper_type); + memory->destroy(improper_atom1); + memory->destroy(improper_atom2); + memory->destroy(improper_atom3); + memory->destroy(improper_atom4); + memory->create(improper_type, natoms, improper_per_atom, "molecule:improper_type"); + memory->create(improper_atom1, natoms, improper_per_atom, "molecule:improper_atom1"); + memory->create(improper_atom2, natoms, improper_per_atom, "molecule:improper_atom2"); + memory->create(improper_atom3, natoms, improper_per_atom, "molecule:improper_atom3"); + memory->create(improper_atom4, natoms, improper_per_atom, "molecule:improper_atom4"); + + memset(num_improper, 0, natoms * sizeof(int)); + } + + for (int i = 0; i < nimpropers; ++i) { + const auto &item = moldata["impropers"]["data"][i]; + if (item.size() < 4) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid format of JSON data for improper {}: {}", id, + i + 1, to_string(item)); + + if (item[0].is_number_integer()) { // numeric type + itype = int(item[0]) + aoffset; + } else { + const auto &typestr = std::string(item[0]); + if (!atom->labelmapflag) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid improper type in \"impropers\" JSON section", id, + typestr); + itype = atom->lmap->find(typestr, Atom::IMPROPER); + if (itype == -1) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: Unknown improper type {} in \"impropers\" JSON section", + id, typestr); + } + + atom1 = tagint(item[1]); + atom2 = tagint(item[2]); + atom3 = tagint(item[3]); + atom4 = tagint(item[4]); + + if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || + (atom3 <= 0) || (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || + (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || + (atom2 == atom4) || (atom3 == atom4)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom ID in improper {}: {}", id, i + 1, + to_string(item)); + if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes))) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid improper type in improper {}: {}", id, i + 1, + to_string(item)); + if (flag == 0) { + count[atom1 - 1]++; + if (newton_bond == 0) { + count[atom2 - 1]++; + count[atom3 - 1]++; + count[atom4 - 1]++; + } + } else { + m = atom2 - 1; + nimpropertypes = MAX(nimpropertypes, itype); + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + m = atom3 - 1; + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + m = atom4 - 1; + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + } + } + } + + // improper_per_atom = max of count vector + + if (flag == 0) { + improper_per_atom = 0; + for (int i = 0; i < natoms; i++) improper_per_atom = MAX(improper_per_atom, count[i]); + } + } + } + } + + if (specialflag) { + + // process counts + + const auto &specialcounts = moldata["special"]["counts"]; + secfmt.clear(); + for (int i = 0; i < 4; ++i) secfmt.push_back(specialcounts["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "n12") && (secfmt[2] == "n13") && + (secfmt[3] == "n14")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &item : specialcounts["data"]) { + if (!item[0].is_number_integer() || !item[1].is_number_integer() || + !item[2].is_number_integer() || !item[3].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid data in \"special:counts\" section of molecule " + "JSON data: {}", + id, to_string(item)); + const auto &vals = item.get>(); + const int iatom = vals[0] - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in \"special:counts\" section of " + "molecule JSON data", + id, iatom + 1); + + nspecial[iatom][0] = vals[1]; + nspecial[iatom][1] = vals[1] + vals[2]; + nspecial[iatom][2] = vals[1] + vals[2] + vals[3]; + count[iatom]++; + } + // check + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"special:counts\" JSON section", id, + i + 1); + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"special:counts\" format " + "[\"atom-id\",\"n12\",\"n13\",\"n14\"] but found [\"{}\",\"{}\",\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1], secfmt[2], secfmt[3]); + } + + // process bonds + + const auto &specialbonds = moldata["special"]["bonds"]; + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(specialbonds["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "atom-id-list")) { + memset(count, 0, natoms * sizeof(int)); + for (int i = 0; i < natoms; ++i) { + if (!specialbonds["data"][i][0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} for entry {} in \"special:bonds\" " + "section of molecule JSON data", + id, to_string(specialbonds["data"][i][0]), i + 1); + const int iatom = int(specialbonds["data"][i][0]); + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in \"special:bondss\" section of " + "molecule JSON data", + id, iatom + 1); + + int m = 0; + for (const auto &item : specialbonds["data"][i][1]) { + if (!item.is_number_integer()) + error->all( + FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid data in \"special:bonds\" section of molecule " + "JSON data: {}", + id, to_string(specialbonds["data"][i][1])); + + tagint ival = tagint(item); + if ((ival <= 0) || (ival > natoms) || (ival == iatom + 1)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom index {} in \"special:bonds\" section " + "of JSON data", + id, ival); + special[iatom][m++] = tagint(item); + } + count[iatom]++; + } + // check + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"special:bonds\" JSON section", id, + i + 1); + } + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"special:bonds\" format " + "[\"atom-id\",\"atom-id-list\"] but found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // shake settings + + if (shakeflagflag) { + const auto &shakedata = moldata["shake"]["flags"]; + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(shakedata["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "flag")) { + + for (int i = 0; i < natoms; i++) shake_flag[i] = -1; + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : shakedata["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"shake:flags\" section of molecule " + "JSON data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"shake:flags\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in \"shake:flags\" section of " + "molecule JSON data", + id, iatom + 1); + if (!c[1].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid flag in \"shake:flags\" section of " + "molecule JSON data: {}", + id, to_string(c[1])); + shake_flag[iatom] = int(c[1]); + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"shake:flags\" JSON section", id, + i + 1); + } + if ((shake_flag[i] < 0) || (shake_flag[i] > 4)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid flag value {} in \"shake:flags\" section of " + "molecule JSON data", + id, shake_flag[i]); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"shake:flags\" format [\"atom-id\",\"mass\"] but " + "found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } + + // shake_atoms + +#define APPLY_SHAKE_ATOMS(ncols) \ + if (c[1].size() != ncols) \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: invalid number of items for atom-id {} in \"shake:" \ + "atoms\" section of molecue JSON data ({} vs {})", \ + id, iatom + 1, c[1].size(), ncols); \ + for (int i = 0; i < ncols; ++i) { \ + if (!c[1][i].is_number_integer()) \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: invalid atom-id {} in atom-id-list for atom {} " \ + "in \"shake:atoms\" section of molecule JSON data", \ + id, to_string(c[1][i]), iatom + 1); \ + shake_atom[iatom][i] = int(c[1][i]); \ + } + + if (shakeatomflag) { + const auto &shakedata = moldata["shake"]["atoms"]; + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(shakedata["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "atom-id-list")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : shakedata["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"shake:atoms\" section of molecule " + "JSON data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"shake:atoms\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in \"shake:atoms\" section of " + "molecule JSON data", + id, iatom + 1); + + switch (shake_flag[iatom]) { + case 1: + APPLY_SHAKE_ATOMS(3); + break; + case 2: + APPLY_SHAKE_ATOMS(2); + break; + case 3: + APPLY_SHAKE_ATOMS(3); + break; + case 4: + APPLY_SHAKE_ATOMS(4); + break; + case 0: + APPLY_SHAKE_ATOMS(0); + break; + default: + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Unsupported Shake flag {} for " + " atom {} in \"shake:atoms\" section of molecule JSON data", + id, shake_flag[iatom], iatom + 1); + } + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"shake:atoms\" JSON section", id, + i + 1); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"shake:atoms\" format " + "[\"atom-id\",\"atom-id-list\"] but found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } +#undef APPLY_SHAKE_ATOMS + + // shake_bond_types + +#define SET_SHAKE_TYPE(type, idx, ncols, offset) \ + if (c[1].size() < ncols) \ + error->all(FLERR, Error::NOLASTLINE, \ + "Molecule template {}: invalid number of items for atom-id {} in \"shake:" \ + "types\" section of molecue JSON data ({} vs {})", \ + id, iatom + 1, c[1].size(), ncols); \ + if (c[1][idx].is_number_integer()) { \ + shake_type[iatom][idx] = int(c[1][idx]) + offset; \ + } else { \ + char *subst = utils::expand_type(FLERR, c[1][idx], type, lmp); \ + if (subst) { \ + shake_type[iatom][idx] = utils::inumeric(FLERR, subst, false, lmp); \ + delete[] subst; \ + } \ + } + + if (shaketypeflag) { + const auto &shakedata = moldata["shake"]["types"]; + secfmt.clear(); + for (int i = 0; i < 2; ++i) secfmt.push_back(shakedata["format"][i]); + if ((secfmt[0] == "atom-id") && (secfmt[1] == "type-list")) { + + memset(count, 0, natoms * sizeof(int)); + for (const auto &c : shakedata["data"]) { + if (c.size() < 2) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: missing data in \"shake:types\" section of molecule " + "JSON data: {}", + id, to_string(c)); + if (!c[0].is_number_integer()) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id in \"shake:types\" section of molecule " + "JSON data: {}", + id, to_string(c[0])); + + const int iatom = int(c[0]) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: invalid atom-id {} in \"shake:types\" section of " + "molecule JSON data", + id, iatom + 1); + + switch (shake_flag[iatom]) { + case 1: + SET_SHAKE_TYPE(Atom::BOND, 0, 3, boffset); + SET_SHAKE_TYPE(Atom::BOND, 1, 3, boffset); + SET_SHAKE_TYPE(Atom::ANGLE, 2, 3, aoffset); + break; + case 2: + SET_SHAKE_TYPE(Atom::BOND, 0, 1, boffset); + break; + case 3: + SET_SHAKE_TYPE(Atom::BOND, 0, 2, boffset); + SET_SHAKE_TYPE(Atom::BOND, 1, 2, boffset); + break; + case 4: + SET_SHAKE_TYPE(Atom::BOND, 0, 3, boffset); + SET_SHAKE_TYPE(Atom::BOND, 1, 3, boffset); + SET_SHAKE_TYPE(Atom::BOND, 2, 3, boffset); + break; + case 0: + break; + default: + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Unsupported Shake flag {} for " + " atom {} in \"shake:types\" section of molecule JSON data", + id, shake_flag[iatom], iatom + 1); + } + count[iatom]++; + } + // checks + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: atom {} missing in \"shake:types\" JSON section", id, + i + 1); + } + } else { + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: Expected \"shake:types\" format " + "[\"atom-id\",\"type-list\"] but found [\"{}\",\"{}\"]", + id, secfmt[0], secfmt[1]); + } + } +#undef SET_SHAKE_TYPE + + // body integers and doubles + + if (bodyflag) { + for (int i = 0; i < nibody; ++i) ibodyparams[i] = moldata["body"]["integers"][i]; + for (int i = 0; i < ndbody; ++i) dbodyparams[i] = moldata["body"]["doubles"][i]; + } + + // error checks + + if (specialflag && !bondflag) + error->all(FLERR, fileiarg, "Molecule file has special flags but no bonds"); + if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: \"shake\" info is incomplete in JSON data"); + if (bodyflag && !rmassflag) + error->all(FLERR, Error::NOLASTLINE, + "Molecule template {}: \"body\" JSON section requires \"masses\" section", id); + + // auto-generate special bonds if needed and not in file + + if (bondflag && specialflag == 0) { + if (domain->box_exist == 0) + error->all(FLERR, fileiarg, + "Cannot auto-generate special bonds before simulation box is defined"); + + special_generate(); + specialflag = 1; + nspecialflag = 1; + } + + // body particle must have natom = 1 + // set radius by having body class compute its own radius + + if (bodyflag) { + radiusflag = 1; + if (natoms != 1) error->all(FLERR, fileiarg, "Molecule natoms must be 1 for body particle"); + if (sizescale != 1.0) + error->all(FLERR, fileiarg, "Molecule sizescale must be 1.0 for body particle"); + radius[0] = avec_body->radius_body(nibody, ndbody, ibodyparams, dbodyparams); + maxradius = radius[0]; + } + + // clean up + + memory->destroy(count); } /* ---------------------------------------------------------------------- */ @@ -348,7 +2002,7 @@ void Molecule::compute_inertia() itensor[5] -= onemass * dx * dy; } - if (radiusflag) { + if (radiusflag && !bodyflag) { for (int i = 0; i < natoms; i++) { if (rmassflag) onemass = rmass[i]; @@ -416,6 +2070,8 @@ void Molecule::compute_inertia() for (int i = 0; i < natoms; i++) MathExtra::transpose_matvec(ex, ey, ez, dxcom[i], dxbody[i]); } +// clang-format off + /* ---------------------------------------------------------------------- read molecule info from file flag = 0, just scan for sizes of fields @@ -429,8 +2085,18 @@ void Molecule::read(int flag) // skip 1st line of file - if (me == 0) { + if (comm->me == 0) { eof = fgets(line, MAXLINE, fp); + + // check for units keyword in first line and print warning on mismatch + + auto units = Tokenizer(utils::strfind(line, "units = \\w+")).as_vector(); + if ((flag == 0) && (units.size() > 2)) { + if (units[2] != update->unit_style) + error->warning(FLERR, "Inconsistent units in data file: current = {}, data file = {}", + update->unit_style, units[2]); + } + if (eof == nullptr) error->one(FLERR, fileiarg, "Unexpected end of molecule file"); } @@ -439,15 +2105,17 @@ void Molecule::read(int flag) // read header lines // skip blank lines or lines that start with "#" // stop when read an unrecognized line + bool has_atoms = false; while (true) { readline(line); - // trim comments. if line is blank, continue + // trim comments. if line is blank or comment, continue auto text = utils::trim(utils::trim_comment(line)); if (text.empty()) continue; + if (utils::strmatch(text, "^\\s*#")) continue; // search line for header keywords and set corresponding variable try { @@ -455,30 +2123,31 @@ void Molecule::read(int flag) int nmatch = values.count(); int nwant = 0; - if (values.matches("^\\s*\\d+\\s+atoms")) { + if (values.matches("^\\s*\\d+\\s+atoms\\s*$")) { natoms = values.next_int(); nwant = 2; - } else if (values.matches("^\\s*\\d+\\s+bonds")) { + has_atoms = true; + } else if (values.matches("^\\s*\\d+\\s+bonds\\s*$")) { nbonds = values.next_int(); nwant = 2; - } else if (values.matches("^\\s*\\d+\\s+angles")) { + } else if (values.matches("^\\s*\\d+\\s+angles\\s*$")) { nangles = values.next_int(); nwant = 2; - } else if (values.matches("^\\s*\\d+\\s+dihedrals")) { + } else if (values.matches("^\\s*\\d+\\s+dihedrals\\s*$")) { ndihedrals = values.next_int(); nwant = 2; - } else if (values.matches("^\\s*\\d+\\s+impropers")) { + } else if (values.matches("^\\s*\\d+\\s+impropers\\s*$")) { nimpropers = values.next_int(); nwant = 2; - } else if (values.matches("^\\s*\\d+\\s+fragments")) { + } else if (values.matches("^\\s*\\d+\\s+fragments\\s*$")) { nfragments = values.next_int(); nwant = 2; - } else if (values.matches("^\\s*\\f+\\s+mass")) { + } else if (values.matches("^\\s*\\f+\\s+mass\\s*$")) { massflag = 1; masstotal = values.next_double(); nwant = 2; masstotal *= sizescale * sizescale * sizescale; - } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+com")) { + } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+com\\s*$")) { comflag = 1; com[0] = values.next_double(); com[1] = values.next_double(); @@ -487,9 +2156,9 @@ void Molecule::read(int flag) com[0] *= sizescale; com[1] *= sizescale; com[2] *= sizescale; - if (domain->dimension == 2 && com[2] != 0.0) + if ((domain->dimension == 2) && (com[2] != 0.0)) error->all(FLERR, fileiarg, "Molecule file z center-of-mass must be 0.0 for 2d systems"); - } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+inertia")) { + } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+inertia\\s*$")) { inertiaflag = 1; itensor[0] = values.next_double(); itensor[1] = values.next_double(); @@ -498,37 +2167,43 @@ void Molecule::read(int flag) itensor[4] = values.next_double(); itensor[5] = values.next_double(); nwant = 7; - const double scale5 = sizescale * sizescale * sizescale * sizescale * sizescale; + const double scale5 = powint(sizescale, 5); itensor[0] *= scale5; itensor[1] *= scale5; itensor[2] *= scale5; itensor[3] *= scale5; itensor[4] *= scale5; itensor[5] *= scale5; - } else if (values.matches("^\\s*\\d+\\s+\\f+\\s+body")) { + } else if (values.matches("^\\s*\\d+\\s+\\d+\\s+body\\s*$")) { bodyflag = 1; avec_body = dynamic_cast(atom->style_match("body")); if (!avec_body) error->all(FLERR, fileiarg, "Molecule file requires atom style body"); nibody = values.next_int(); ndbody = values.next_int(); nwant = 3; + } else if (values.matches("^\\s*\\d+\\s+\\S+\\s+types\\s*$")) { + error->all(FLERR, fileiarg, "Found data file header keyword '{}' in molecule file", text); + } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+[xyz]lo\\s+[xyz]hi\\s*$")) { + error->all(FLERR, fileiarg, "Found data file header keyword '{}' in molecule file", text); } else { // unknown header keyword if (values.matches("^\\s*\\f+\\s+\\S+")) { - error->one(FLERR, fileiarg, "Unknown keyword or incorrectly formatted header line: {}", + error->all(FLERR, fileiarg, "Unknown keyword or incorrectly formatted header line: {}", line); } else break; } if (nmatch != nwant) - error->one(FLERR, fileiarg, "Invalid header line format in molecule file"); + error->all(FLERR, fileiarg, "Invalid header line format in molecule file: {}", line); } catch (TokenizerException &e) { - error->one(FLERR, fileiarg, "Invalid header in molecule file: {}", e.what()); + error->all(FLERR, fileiarg, "Invalid header in molecule file: {}", e.what()); } } // error checks + if (!has_atoms) + error->all(FLERR, fileiarg, "Required \"atoms\" header keyword not found in molecule file"); if (natoms < 1) error->all(FLERR, fileiarg, "No atoms or invalid atom count in molecule file"); if (nbonds < 0) error->all(FLERR, fileiarg, "Invalid bond count in molecule file"); if (nangles < 0) error->all(FLERR, fileiarg, "Invalid angle count in molecule file"); @@ -664,6 +2339,10 @@ void Molecule::read(int flag) error->all(FLERR, fileiarg, "Found Body Doubles section but no setting in header"); dbodyflag = 1; body(flag, 1, line); + } else if ((keyword == "Atoms") || (keyword == "Velocities") || (keyword == "Pair Coeffs") || + (keyword == "Bond Coeffs") || (keyword == "Angle Coeffs") || + (keyword == "Dihedral Coeffs") || (keyword == "Improper Coeffs")) { + error->all(FLERR, fileiarg, "Found data file section '{}' in molecule file\n", keyword); } else { // Error: Either a too long/short section or a typo in the keyword @@ -687,6 +2366,8 @@ void Molecule::read(int flag) error->all(FLERR, fileiarg, "Molecule file has special flags but no bonds"); if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag) error->all(FLERR, fileiarg, "Molecule file shake info is incomplete"); + if (bodyflag && !rmassflag) + error->all(FLERR, fileiarg, "Molecule file must have Masses section for body particle"); if (bodyflag && nibody && ibodyflag == 0) error->all(FLERR, fileiarg, "Molecule file has no Body Integers section"); if (bodyflag && ndbody && dbodyflag == 0) @@ -745,7 +2426,7 @@ void Molecule::coords(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, fileiarg, "Invalid atom index in Coords section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index {} in Coords section of molecule file", iatom); count[iatom]++; x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); @@ -970,7 +2651,7 @@ void Molecule::diameters(char *line) if (count[i] == 0) error->all(FLERR, fileiarg, "Atom {} missing in Diameters section of molecule file", i + 1); if (radius[i] < 0.0) - error->all(FLERR, fileiarg, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1); + error->all(FLERR, fileiarg, "Invalid atom diameter {} for atom {} in molecule file", radius[i] * 2.0 / sizescale, i + 1); } } @@ -994,9 +2675,9 @@ void Molecule::dipoles(char *line) error->all(FLERR, fileiarg, "Invalid atom index in Dipoles section of molecule file"); count[iatom]++; - mu[iatom][0] = values.next_double(); - mu[iatom][1] = values.next_double(); - mu[iatom][2] = values.next_double(); + mu[iatom][0] = values.next_double() * sizescale; + mu[iatom][1] = values.next_double() * sizescale; + mu[iatom][2] = values.next_double() * sizescale; } } catch (TokenizerException &e) { error->all(FLERR, fileiarg, "Invalid line in Dipoles section of molecule file: {}\n{}", e.what(), line); @@ -1006,6 +2687,12 @@ void Molecule::dipoles(char *line) if (count[i] == 0) error->all(FLERR, fileiarg, "Atom {} missing in Dipoles section of molecule file", i + 1); } + if (domain->dimension == 2) { + for (int i = 0; i < natoms; i++) + if (mu[i][2] != 0.0) + error->all(FLERR, fileiarg, "Dipole moment z-component in JSON data for atom {} " + "must be 0.0 for 2d-simulation", id, i + 1); + } } /* ---------------------------------------------------------------------- @@ -1038,7 +2725,8 @@ void Molecule::masses(char *line) if (count[i] == 0) error->all(FLERR, fileiarg, "Atom {} missing in Masses section of molecule file", i + 1); if (rmass[i] <= 0.0) - error->all(FLERR, fileiarg, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1); + error->all(FLERR, fileiarg, "Invalid atom mass {} for atom {} in molecule file", rmass[i] / sizescale / sizescale + / sizescale, i + 1); } } @@ -1470,39 +3158,55 @@ void Molecule::nspecial_read(int flag, char *line) { if (flag == 0) maxspecial = 0; - for (int i = 0; i < natoms; i++) { + for (int i = 0; i < natoms; ++i) count[i] = 0; + for (int i = 0; i < natoms; ++i) { readline(line); - int c1, c2, c3; + int c0, c1, c2, c3; try { ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) error->all(FLERR, fileiarg, "Invalid line in Special Bond Counts section of molecule file: {}", line); - values.next_int(); - c1 = values.next_tagint(); - c2 = values.next_tagint(); - c3 = values.next_tagint(); + c0 = values.next_int(); + c1 = values.next_int(); + c2 = values.next_int(); + c3 = values.next_int(); } catch (TokenizerException &e) { error->all(FLERR, fileiarg, "Invalid line in Special Bond Counts section of molecule file: {}\n{}", e.what(), line); } if (flag) { - nspecial[i][0] = c1; - nspecial[i][1] = c1 + c2; - nspecial[i][2] = c1 + c2 + c3; - } else + int iatom = c0 - 1; + if (iatom < 0 || iatom >= natoms) + error->all(FLERR, fileiarg, "Invalid atom index in Special Bond Counts section of molecule file"); + count[iatom]++; + nspecial[iatom][0] = c1; + nspecial[iatom][1] = c1 + c2; + nspecial[iatom][2] = c1 + c2 + c3; + } else { maxspecial = MAX(maxspecial, c1 + c2 + c3); + } + } + + // check + if (flag) { + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) + error->all(FLERR, fileiarg, "Atom {} missing in Special Bond Counts section of molecule file", i + 1); + } } } + /* ---------------------------------------------------------------------- read special bond indices from file ------------------------------------------------------------------------- */ void Molecule::special_read(char *line) { + for (int i = 0; i < natoms; ++i) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -1513,17 +3217,27 @@ void Molecule::special_read(char *line) if (nwords != nspecial[i][2] + 1) error->all(FLERR, fileiarg, "Molecule file special list does not match special count"); - values.next_int(); // ignore + int iatom = values.next_int() - 1; + if (iatom < 0 || iatom >= natoms) + error->all(FLERR, fileiarg, "Invalid atom index in Special Bonds section of molecule file"); for (int m = 1; m < nwords; m++) { - special[i][m - 1] = values.next_tagint(); - if (special[i][m - 1] <= 0 || special[i][m - 1] > natoms || special[i][m - 1] == i + 1) - error->all(FLERR, fileiarg, "Invalid atom index in Special Bonds section of molecule file"); + tagint ival = values.next_tagint(); + if ((ival <= 0) || (ival > natoms) || (ival == iatom + 1)) + error->all(FLERR, fileiarg, "Invalid atom index {} in Special Bonds section of " + "molecule file", ival); + special[iatom][m - 1] = ival; } + count[iatom]++; } } catch (TokenizerException &e) { - error->all(FLERR, fileiarg, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(), - line); + error->all(FLERR, fileiarg, "Invalid line in Special Bonds section of molecule file: {}\n{}", + e.what(), line); + } + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) + error->all(FLERR, fileiarg, "Atom {} missing in Special Bonds section of molecule file", + i + 1); } } @@ -1549,7 +3263,6 @@ void Molecule::special_generate() if (newton_bond) { for (int i = 0; i < natoms; i++) { for (int j = 0; j < num_bond[i]; j++) { - atom1 = i; atom2 = bond_atom[i][j] - 1; nspecial[i][0]++; nspecial[atom2][0]++; @@ -1637,6 +3350,7 @@ void Molecule::special_generate() void Molecule::shakeflag_read(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -1645,16 +3359,22 @@ void Molecule::shakeflag_read(char *line) if (values.count() != 2) error->all(FLERR, fileiarg, "Invalid Shake Flags section in molecule file"); - values.next_int(); - shake_flag[i] = values.next_int(); + int iatom = values.next_int() - 1; + if (iatom < 0 || iatom >= natoms) + error->all(FLERR, fileiarg, "Invalid atom index in Shake Flags section of molecule file"); + count[iatom]++; + shake_flag[iatom] = values.next_int(); } } catch (TokenizerException &e) { error->all(FLERR, fileiarg, "Invalid Shake Flags section in molecule file: {}", e.what()); } - for (int i = 0; i < natoms; i++) + for (int i = 0; i < natoms; i++) { if (shake_flag[i] < 0 || shake_flag[i] > 4) error->all(FLERR, fileiarg, "Invalid shake flag in molecule file"); + if (count[i] == 0) + error->all(FLERR, fileiarg, "Atom {} missing in Shake Flags section of molecule file", i + 1); + } } /* ---------------------------------------------------------------------- @@ -1664,60 +3384,65 @@ void Molecule::shakeflag_read(char *line) void Molecule::shakeatom_read(char *line) { int nmatch = 0, nwant = 0; + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); ValueTokenizer values(utils::trim_comment(line)); nmatch = values.count(); + int iatom = values.next_int() - 1; + if ((iatom < 0) || (iatom >= natoms)) + throw TokenizerException(fmt::format("Invalid atom-id {} in Shake Atoms section of " + "molecule file", iatom + 1), ""); - switch (shake_flag[i]) { + switch (shake_flag[iatom]) { case 1: - values.next_int(); - shake_atom[i][0] = values.next_tagint(); - shake_atom[i][1] = values.next_tagint(); - shake_atom[i][2] = values.next_tagint(); + shake_atom[iatom][0] = values.next_tagint(); + shake_atom[iatom][1] = values.next_tagint(); + shake_atom[iatom][2] = values.next_tagint(); nwant = 4; break; case 2: - values.next_int(); - shake_atom[i][0] = values.next_tagint(); - shake_atom[i][1] = values.next_tagint(); + shake_atom[iatom][0] = values.next_tagint(); + shake_atom[iatom][1] = values.next_tagint(); nwant = 3; break; case 3: - values.next_int(); - shake_atom[i][0] = values.next_tagint(); - shake_atom[i][1] = values.next_tagint(); - shake_atom[i][2] = values.next_tagint(); + shake_atom[iatom][0] = values.next_tagint(); + shake_atom[iatom][1] = values.next_tagint(); + shake_atom[iatom][2] = values.next_tagint(); nwant = 4; break; case 4: - values.next_int(); - shake_atom[i][0] = values.next_tagint(); - shake_atom[i][1] = values.next_tagint(); - shake_atom[i][2] = values.next_tagint(); - shake_atom[i][3] = values.next_tagint(); + shake_atom[iatom][0] = values.next_tagint(); + shake_atom[iatom][1] = values.next_tagint(); + shake_atom[iatom][2] = values.next_tagint(); + shake_atom[iatom][3] = values.next_tagint(); nwant = 5; break; case 0: - values.next_int(); nwant = 1; break; default: - error->all(FLERR, fileiarg, "Invalid shake atom in molecule file"); + throw TokenizerException( + fmt::format("Unexpected Shake flag {} for atom {} in Shake flags " + "section of molecule file", shake_flag[iatom], iatom + 1), ""); } - if (nmatch != nwant) error->all(FLERR, fileiarg, "Invalid shake atom in molecule file"); + if (nmatch != nwant) + throw TokenizerException( + fmt::format("Unexpected number of atom-ids ({} vs {}) for atom {} in Shake Atoms " + "section of molecule file", nmatch, nwant, iatom + 1), ""); + count[iatom]++; } - } catch (TokenizerException &e) { - error->all(FLERR, fileiarg, "Invalid shake atom in molecule file: {}", e.what()); + error->all(FLERR, fileiarg, "Invalid Shake Atoms section in molecule file: {}", e.what()); } for (int i = 0; i < natoms; i++) { @@ -1726,6 +3451,8 @@ void Molecule::shakeatom_read(char *line) for (int j = 0; j < m; j++) if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms) error->all(FLERR, fileiarg, "Invalid shake atom in molecule file"); + if (count[i] == 0) + error->all(FLERR, fileiarg, "Atom {} missing in Shake Atoms section of molecule file", i + 1); } } @@ -1736,6 +3463,7 @@ void Molecule::shakeatom_read(char *line) void Molecule::shaketype_read(char *line) { int nmatch = 0, nwant = 0; + for (int i = 0; i < natoms; i++) count[i] = 0; for (int i = 0; i < natoms; i++) { readline(line); auto values = Tokenizer(utils::trim(line)).as_vector(); @@ -1746,22 +3474,26 @@ void Molecule::shaketype_read(char *line) break; } } + int iatom = utils::inumeric(FLERR, values[0], false, lmp) - 1; + if ((iatom < 0) || (iatom >= natoms)) + error->all(FLERR, fileiarg, "Invalid atom-id {} in Skake Bond Types section of molecule file", + iatom + 1); char *subst; - switch (shake_flag[i]) { + switch (shake_flag[iatom]) { case 1: subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); if (subst) values[1] = subst; - shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); + shake_type[iatom][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp); if (subst) values[2] = subst; - shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset); + shake_type[iatom][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; subst = utils::expand_type(FLERR, values[3], Atom::ANGLE, lmp); if (subst) values[3] = subst; - shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : aoffset); + shake_type[iatom][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : aoffset); delete[] subst; nwant = 4; @@ -1770,7 +3502,7 @@ void Molecule::shaketype_read(char *line) case 2: subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); if (subst) values[1] = subst; - shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); + shake_type[iatom][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; nwant = 2; @@ -1779,12 +3511,12 @@ void Molecule::shaketype_read(char *line) case 3: subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); if (subst) values[1] = subst; - shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); + shake_type[iatom][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; - subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); - if (subst) values[1] = subst; - shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset); + subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp); + if (subst) values[2] = subst; + shake_type[iatom][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; nwant = 3; @@ -1793,17 +3525,17 @@ void Molecule::shaketype_read(char *line) case 4: subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); if (subst) values[1] = subst; - shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); + shake_type[iatom][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; - subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); - if (subst) values[1] = subst; - shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset); + subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp); + if (subst) values[2] = subst; + shake_type[iatom][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; - subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp); - if (subst) values[1] = subst; - shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset); + subst = utils::expand_type(FLERR, values[3], Atom::BOND, lmp); + if (subst) values[3] = subst; + shake_type[iatom][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset); delete[] subst; nwant = 4; @@ -1817,6 +3549,7 @@ void Molecule::shaketype_read(char *line) error->all(FLERR, fileiarg, "Invalid shake type values in molecule file"); } if (nmatch != nwant) error->all(FLERR, fileiarg, "Invalid shake type data in molecule file"); + count[iatom]++; } for (int i = 0; i < natoms; i++) { @@ -1826,6 +3559,8 @@ void Molecule::shaketype_read(char *line) if (shake_type[i][j] <= 0) error->all(FLERR, fileiarg, "Invalid shake bond type in molecule file"); if (shake_flag[i] == 1) if (shake_type[i][2] <= 0) error->all(FLERR, fileiarg, "Invalid shake angle type in molecule file"); + if (count[i] == 0) + error->all(FLERR, fileiarg, "Atom {} missing in Shake Bond Types section of molecule file", i + 1); } } @@ -1840,7 +3575,6 @@ void Molecule::body(int flag, int pflag, char *line) if (pflag) nparam = ndbody; int nword = 0; - try { while (nword < nparam) { readline(line); @@ -1848,15 +3582,16 @@ void Molecule::body(int flag, int pflag, char *line) ValueTokenizer values(utils::trim_comment(line)); int ncount = values.count(); - if (ncount == 0) error->all(FLERR, fileiarg, "Too few values in body section of molecule file"); + if (ncount == 0) + error->all(FLERR, fileiarg, "Too few values in body section of molecule file"); if (nword + ncount > nparam) error->all(FLERR, fileiarg, "Too many values in body section of molecule file"); if (flag) { if (pflag == 0) { - while (values.has_next()) { ibodyparams[nword++] = values.next_int(); } + while (values.has_next()) ibodyparams[nword++] = values.next_int(); } else { - while (values.has_next()) { dbodyparams[nword++] = values.next_double(); } + while (values.has_next()) dbodyparams[nword++] = values.next_double(); } } else nword += ncount; @@ -1891,9 +3626,11 @@ void Molecule::check_attributes() if (muflag && !atom->mu_flag) mismatch = 1; if (radiusflag && !atom->radius_flag) mismatch = 1; if (rmassflag && !atom->rmass_flag) mismatch = 1; + if (bodyflag && !atom->body_flag) mismatch = 1; - if (mismatch && me == 0) - error->warning(FLERR, "Molecule attributes do not match system attributes" + utils::errorurl(26)); + if (mismatch && (comm->me == 0)) + error->warning(FLERR, "Molecule attributes do not match system attributes" + + utils::errorurl(26)); // for all atom styles, check nbondtype,etc @@ -1904,7 +3641,8 @@ void Molecule::check_attributes() if (atom->nimpropertypes < nimpropertypes) mismatch = 1; if (mismatch) - error->all(FLERR, fileiarg, "Molecule topology type exceeds system topology type" + utils::errorurl(25)); + error->all(FLERR, fileiarg, "Molecule topology type exceeds system topology type" + + utils::errorurl(25)); // for molecular atom styles, check bond_per_atom,etc + maxspecial // do not check for atom style template, since nothing stored per atom @@ -1923,7 +3661,7 @@ void Molecule::check_attributes() // warn if molecule topology defined but no special settings if (bondflag && !specialflag) - if (me == 0) error->warning(FLERR, "Molecule has bond topology but no special bond settings"); + if (comm->me == 0) error->warning(FLERR, "Molecule has bond topology but no special bond settings"); } /* ---------------------------------------------------------------------- @@ -1940,6 +3678,15 @@ void Molecule::initialize() nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0; nibody = ndbody = 0; nfragments = 0; + masstotal = 0.0; + maxradius = 0.0; + molradius = 0.0; + comatom = 0; + maxextent = 0.0; + + nset = 0; + last = 0; + fileiarg = 0; bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; maxspecial = 0; @@ -2133,7 +3880,7 @@ void Molecule::deallocate() void Molecule::readline(char *line) { int n; - if (me == 0) { + if (comm->me == 0) { if (fgets(line, MAXLINE, fp) == nullptr) n = 0; else @@ -2159,7 +3906,7 @@ std::string Molecule::parse_keyword(int flag, char *line) // eof is set to 1 if any read hits end-of-file int eof = 0; - if (me == 0) { + if (comm->me == 0) { if (fgets(line, MAXLINE, fp) == nullptr) eof = 1; while (eof == 0 && strspn(line, " \t\n\r") == strlen(line)) { if (fgets(line, MAXLINE, fp) == nullptr) eof = 1; @@ -2170,7 +3917,7 @@ std::string Molecule::parse_keyword(int flag, char *line) // if eof, set keyword empty and return MPI_Bcast(&eof, 1, MPI_INT, 0, world); - if (eof) { return {""}; } + if (eof) return {""}; // bcast keyword line to all procs @@ -2191,13 +3938,32 @@ void Molecule::skip_lines(int n, char *line, const std::string §ion) for (int i = 0; i < n; i++) { readline(line); if (utils::strmatch(utils::trim(utils::trim_comment(line)), "^[A-Za-z ]+$")) - error->one(FLERR, - "Unexpected line in molecule file while " - "skipping {} section:\n{}", + error->one(FLERR, Error::NOLASTLINE, + "Unexpected line in molecule file while skipping {} section:\n{}", section, line); } } +/* ------------------------------------------------------------------------------ */ + +void Molecule::stats() +{ + if (title.empty()) title = "(no title)"; + if (comm->me == 0) + utils::logmesg(lmp, + "Read molecule template {}:\n{}\n" + " {} molecules\n" + " {} fragments\n" + " {} bodies\n" + " {} atoms with max type {}\n" + " {} bonds with max type {}\n" + " {} angles with max type {}\n" + " {} dihedrals with max type {}\n" + " {} impropers with max type {}\n", + id, title, nmolecules, nfragments, bodyflag, natoms, ntypes, nbonds, nbondtypes, + nangles, nangletypes, ndihedrals, ndihedraltypes, nimpropers, nimpropertypes); +} + /* ---------------------------------------------------------------------- proc 0 prints molecule params ------------------------------------------------------------------------- */ diff --git a/src/molecule.h b/src/molecule.h index 210969c1fd..f384c6e003 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -16,6 +16,8 @@ #include "pointers.h" +#include "json_fwd.h" + namespace LAMMPS_NS { class Molecule : protected Pointers { @@ -122,8 +124,12 @@ class Molecule : protected Pointers { double *quat_external; // orientation imposed by external class // e.g. FixPour or CreateAtoms - Molecule(class LAMMPS *, int, char **, int &); + Molecule(class LAMMPS *); ~Molecule() override; + + void command(int, char **, int &); + void from_json(const std::string &id, const json &); + void compute_center(); void compute_mass(); void compute_com(); @@ -132,11 +138,10 @@ class Molecule : protected Pointers { void check_attributes(); private: - int me; FILE *fp; int *count; int toffset, boffset, aoffset, doffset, ioffset; - int autospecial; + int json_format; double sizescale; void read(int); @@ -168,6 +173,7 @@ class Molecule : protected Pointers { std::string parse_keyword(int, char *); void skip_lines(int, char *, const std::string &); + void stats(); // void print(); }; diff --git a/src/nlohmann/json.hpp b/src/nlohmann/json.hpp index 75014cae41..58bcefba46 100644 --- a/src/nlohmann/json.hpp +++ b/src/nlohmann/json.hpp @@ -134,6 +134,7 @@ #define NLOHMANN_JSON_NAMESPACE_CONCAT(a, b) \ NLOHMANN_JSON_NAMESPACE_CONCAT_EX(a, b) +// LAMMPS CUSTOMIZATION: to avoid namespace clashes we use "nlohmann_lmp" #ifndef NLOHMANN_JSON_NAMESPACE #define NLOHMANN_JSON_NAMESPACE \ nlohmann_lmp::NLOHMANN_JSON_NAMESPACE_CONCAT( \ @@ -160,10 +161,10 @@ // #include // __ _____ _____ _____ // __| | __| | | | JSON for Modern C++ -// | | |__ | | | | | | version 3.11.3 +// | | |__ | | | | | | version 3.12.0 // |_____|_____|_____|_|___| https://github.com/nlohmann/json // -// SPDX-FileCopyrightText: 2013-2023 Niels Lohmann +// SPDX-FileCopyrightText: 2013 - 2025 Niels Lohmann // SPDX-License-Identifier: MIT @@ -173,6 +174,9 @@ #include // forward_list #include // inserter, front_inserter, end #include // map +#ifdef JSON_HAS_CPP_17 + #include // optional +#endif #include // string #include // tuple, make_tuple #include // is_arithmetic, is_same, is_enum, underlying_type, is_convertible @@ -183,10 +187,10 @@ // #include // __ _____ _____ _____ // __| | __| | | | JSON for Modern C++ -// | | |__ | | | | | | version 3.11.3 +// | | |__ | | | | | | version 3.12.0 // |_____|_____|_____|_|___| https://github.com/nlohmann/json // -// SPDX-FileCopyrightText: 2013-2023 Niels Lohmann +// SPDX-FileCopyrightText: 2013 - 2025 Niels Lohmann // SPDX-License-Identifier: MIT @@ -3489,8 +3493,9 @@ NLOHMANN_JSON_NAMESPACE_END // SPDX-FileCopyrightText: 2013 - 2025 Niels Lohmann // SPDX-License-Identifier: MIT -#ifndef INCLUDE_NLOHMANN_JSON_FWD_HPP_ - #define INCLUDE_NLOHMANN_JSON_FWD_HPP_ +// LAMMPS customization. We changed the include guard with the namespace name +#ifndef LMP_NLOHMANN_JSON_FWD_HPP_ + #define LMP_NLOHMANN_JSON_FWD_HPP_ #include // int64_t, uint64_t #include // map @@ -3556,7 +3561,7 @@ NLOHMANN_JSON_NAMESPACE_END NLOHMANN_JSON_NAMESPACE_END -#endif // INCLUDE_NLOHMANN_JSON_FWD_HPP_ +#endif // LMP_NLOHMANN_JSON_FWD_HPP_ NLOHMANN_JSON_NAMESPACE_BEGIN diff --git a/src/nlohmann/json_fwd.hpp b/src/nlohmann/json_fwd.hpp new file mode 100644 index 0000000000..8ebbf1d4e5 --- /dev/null +++ b/src/nlohmann/json_fwd.hpp @@ -0,0 +1,188 @@ +// __ _____ _____ _____ +// __| | __| | | | JSON for Modern C++ +// | | |__ | | | | | | version 3.12.0 +// |_____|_____|_____|_|___| https://github.com/nlohmann/json +// +// SPDX-FileCopyrightText: 2013 - 2025 Niels Lohmann +// SPDX-License-Identifier: MIT + +#ifndef LMP_NLOHMANN_JSON_FWD_HPP_ +#define LMP_NLOHMANN_JSON_FWD_HPP_ + +#include // int64_t, uint64_t +#include // map +#include // allocator +#include // string +#include // vector + +// #include +// __ _____ _____ _____ +// __| | __| | | | JSON for Modern C++ +// | | |__ | | | | | | version 3.12.0 +// |_____|_____|_____|_|___| https://github.com/nlohmann/json +// +// SPDX-FileCopyrightText: 2013 - 2025 Niels Lohmann +// SPDX-License-Identifier: MIT + + + +// This file contains all macro definitions affecting or depending on the ABI + +#ifndef JSON_SKIP_LIBRARY_VERSION_CHECK + #if defined(NLOHMANN_JSON_VERSION_MAJOR) && defined(NLOHMANN_JSON_VERSION_MINOR) && defined(NLOHMANN_JSON_VERSION_PATCH) + #if NLOHMANN_JSON_VERSION_MAJOR != 3 || NLOHMANN_JSON_VERSION_MINOR != 12 || NLOHMANN_JSON_VERSION_PATCH != 0 + #warning "Already included a different version of the library!" + #endif + #endif +#endif + +#define NLOHMANN_JSON_VERSION_MAJOR 3 // NOLINT(modernize-macro-to-enum) +#define NLOHMANN_JSON_VERSION_MINOR 12 // NOLINT(modernize-macro-to-enum) +#define NLOHMANN_JSON_VERSION_PATCH 0 // NOLINT(modernize-macro-to-enum) + +#ifndef JSON_DIAGNOSTICS + #define JSON_DIAGNOSTICS 0 +#endif + +#ifndef JSON_DIAGNOSTIC_POSITIONS + #define JSON_DIAGNOSTIC_POSITIONS 0 +#endif + +#ifndef JSON_USE_LEGACY_DISCARDED_VALUE_COMPARISON + #define JSON_USE_LEGACY_DISCARDED_VALUE_COMPARISON 0 +#endif + +#if JSON_DIAGNOSTICS + #define NLOHMANN_JSON_ABI_TAG_DIAGNOSTICS _diag +#else + #define NLOHMANN_JSON_ABI_TAG_DIAGNOSTICS +#endif + +#if JSON_DIAGNOSTIC_POSITIONS + #define NLOHMANN_JSON_ABI_TAG_DIAGNOSTIC_POSITIONS _dp +#else + #define NLOHMANN_JSON_ABI_TAG_DIAGNOSTIC_POSITIONS +#endif + +#if JSON_USE_LEGACY_DISCARDED_VALUE_COMPARISON + #define NLOHMANN_JSON_ABI_TAG_LEGACY_DISCARDED_VALUE_COMPARISON _ldvcmp +#else + #define NLOHMANN_JSON_ABI_TAG_LEGACY_DISCARDED_VALUE_COMPARISON +#endif + +#ifndef NLOHMANN_JSON_NAMESPACE_NO_VERSION + #define NLOHMANN_JSON_NAMESPACE_NO_VERSION 0 +#endif + +// Construct the namespace ABI tags component +#define NLOHMANN_JSON_ABI_TAGS_CONCAT_EX(a, b, c) json_abi ## a ## b ## c +#define NLOHMANN_JSON_ABI_TAGS_CONCAT(a, b, c) \ + NLOHMANN_JSON_ABI_TAGS_CONCAT_EX(a, b, c) + +#define NLOHMANN_JSON_ABI_TAGS \ + NLOHMANN_JSON_ABI_TAGS_CONCAT( \ + NLOHMANN_JSON_ABI_TAG_DIAGNOSTICS, \ + NLOHMANN_JSON_ABI_TAG_LEGACY_DISCARDED_VALUE_COMPARISON, \ + NLOHMANN_JSON_ABI_TAG_DIAGNOSTIC_POSITIONS) + +// Construct the namespace version component +#define NLOHMANN_JSON_NAMESPACE_VERSION_CONCAT_EX(major, minor, patch) \ + _v ## major ## _ ## minor ## _ ## patch +#define NLOHMANN_JSON_NAMESPACE_VERSION_CONCAT(major, minor, patch) \ + NLOHMANN_JSON_NAMESPACE_VERSION_CONCAT_EX(major, minor, patch) + +#if NLOHMANN_JSON_NAMESPACE_NO_VERSION +#define NLOHMANN_JSON_NAMESPACE_VERSION +#else +#define NLOHMANN_JSON_NAMESPACE_VERSION \ + NLOHMANN_JSON_NAMESPACE_VERSION_CONCAT(NLOHMANN_JSON_VERSION_MAJOR, \ + NLOHMANN_JSON_VERSION_MINOR, \ + NLOHMANN_JSON_VERSION_PATCH) +#endif + +// Combine namespace components +#define NLOHMANN_JSON_NAMESPACE_CONCAT_EX(a, b) a ## b +#define NLOHMANN_JSON_NAMESPACE_CONCAT(a, b) \ + NLOHMANN_JSON_NAMESPACE_CONCAT_EX(a, b) + +// LAMMPS CUSTOMIZATION: to avoid namespace clashes we use "nlohmann_lmp". +#ifndef NLOHMANN_JSON_NAMESPACE +#define NLOHMANN_JSON_NAMESPACE \ + nlohmann_lmp::NLOHMANN_JSON_NAMESPACE_CONCAT( \ + NLOHMANN_JSON_ABI_TAGS, \ + NLOHMANN_JSON_NAMESPACE_VERSION) +#endif + +#ifndef NLOHMANN_JSON_NAMESPACE_BEGIN +#define NLOHMANN_JSON_NAMESPACE_BEGIN \ + namespace nlohmann_lmp \ + { \ + inline namespace NLOHMANN_JSON_NAMESPACE_CONCAT( \ + NLOHMANN_JSON_ABI_TAGS, \ + NLOHMANN_JSON_NAMESPACE_VERSION) \ + { +#endif + +#ifndef NLOHMANN_JSON_NAMESPACE_END +#define NLOHMANN_JSON_NAMESPACE_END \ + } /* namespace (inline namespace) NOLINT(readability/namespace) */ \ + } // namespace nlohmann_lmp +#endif + + +/*! +@brief namespace for Niels Lohmann +@see https://github.com/nlohmann +@since version 1.0.0 +*/ +NLOHMANN_JSON_NAMESPACE_BEGIN + +/*! +@brief default JSONSerializer template argument + +This serializer ignores the template arguments and uses ADL +([argument-dependent lookup](https://en.cppreference.com/w/cpp/language/adl)) +for serialization. +*/ +template +struct adl_serializer; + +/// a class to store JSON values +/// @sa https://json.nlohmann.me/api/basic_json/ +template class ObjectType = + std::map, + template class ArrayType = std::vector, + class StringType = std::string, class BooleanType = bool, + class NumberIntegerType = std::int64_t, + class NumberUnsignedType = std::uint64_t, + class NumberFloatType = double, + template class AllocatorType = std::allocator, + template class JSONSerializer = + adl_serializer, + class BinaryType = std::vector, // cppcheck-suppress syntaxError + class CustomBaseClass = void> +class basic_json; + +/// @brief JSON Pointer defines a string syntax for identifying a specific value within a JSON document +/// @sa https://json.nlohmann.me/api/json_pointer/ +template +class json_pointer; + +/*! +@brief default specialization +@sa https://json.nlohmann.me/api/json/ +*/ +using json = basic_json<>; + +/// @brief a minimal map-like container that preserves insertion order +/// @sa https://json.nlohmann.me/api/ordered_map/ +template +struct ordered_map; + +/// @brief specialization that maintains the insertion order of object keys +/// @sa https://json.nlohmann.me/api/ordered_json/ +using ordered_json = basic_json; + +NLOHMANN_JSON_NAMESPACE_END + +#endif // LMP_NLOHMANN_JSON_FWD_HPP_ diff --git a/src/pair.cpp b/src/pair.cpp index 78b2e13ee3..cd461c20a4 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -980,7 +980,6 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) cvatom[i][6] = 0.0; cvatom[i][7] = 0.0; cvatom[i][8] = 0.0; - cvatom[i][9] = 0.0; } } @@ -1840,9 +1839,8 @@ void Pair::write_file(int narg, char **arg) if (platform::file_is_readable(table_file)) { std::string units = utils::get_potential_units(table_file, "table"); if (!units.empty() && (units != update->unit_style)) { - error->one(FLERR,"Trying to append to a table file " - "with UNITS: {} while units are {}", - units, update->unit_style); + error->one(FLERR,"Trying to append to a table file with UNITS: {} while units are {}", + units, update->unit_style); } std::string date = utils::get_potential_date(table_file, "table"); utils::logmesg(lmp,"Appending to table file {} with DATE: {}\n", table_file, date); @@ -1854,14 +1852,16 @@ void Pair::write_file(int narg, char **arg) if (fp) utils::print(fp,"# DATE: {} UNITS: {} Created by pair_write\n", utils::current_date(), update->unit_style); } - if (fp == nullptr) + if (fp) { + fprintf(fp, "# Pair potential %s for atom types %d %d: i,r,energy,force\n", + force->pair_style, itype, jtype); + if (style == RLINEAR) + fprintf(fp, "\n%s\nN %d R %.15g %.15g\n\n", arg[7], n, inner, outer); + if (style == RSQ) + fprintf(fp, "\n%s\nN %d RSQ %.15g %.15g\n\n", arg[7], n, inner, outer); + } else { error->one(FLERR,"Cannot open pair_write file {}: {}",table_file, utils::getsyserror()); - fprintf(fp, "# Pair potential %s for atom types %d %d: i,r,energy,force\n", - force->pair_style, itype, jtype); - if (style == RLINEAR) - fprintf(fp, "\n%s\nN %d R %.15g %.15g\n\n", arg[7], n, inner, outer); - if (style == RSQ) - fprintf(fp, "\n%s\nN %d RSQ %.15g %.15g\n\n", arg[7], n, inner, outer); + } } // initialize potentials before evaluating pair potential diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 0f5356ecd9..4bb5ae99d4 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -815,6 +815,7 @@ void ReadDump::process_atoms() double **x = atom->x; double **v = atom->v; double *q = atom->q; + double *apip_lambda = atom->apip_lambda; double **f = atom->f; tagint *tag = atom->tag; imageint *image = atom->image; @@ -864,6 +865,9 @@ void ReadDump::process_atoms() case Reader::Q: q[m] = fields[i][ifield]; break; + case Reader::APIP_LAMBDA: + apip_lambda[m] = fields[i][ifield]; + break; case Reader::VY: v[m][1] = fields[i][ifield]; break; @@ -979,6 +983,7 @@ void ReadDump::process_atoms() tag = atom->tag; v = atom->v; q = atom->q; + apip_lambda = atom->apip_lambda; image = atom->image; // set atom attributes from other dump file fields @@ -1003,6 +1008,9 @@ void ReadDump::process_atoms() case Reader::Q: q[m] = fields[i][ifield]; break; + case Reader::APIP_LAMBDA: + apip_lambda[m] = fields[i][ifield]; + break; case Reader::IX: xbox = static_cast (fields[i][ifield]); break; @@ -1165,6 +1173,8 @@ int ReadDump::fields_and_keywords(int narg, char **arg) if (type < 0) break; if (type == Reader::Q && !atom->q_flag) error->all(FLERR,"Read dump of charge property that isn't supported by atom style"); + if (type == Reader::APIP_LAMBDA && !atom->apip_lambda_flag) + error->all(FLERR,"Read dump of apip_lambda property that isn't supported by atom style"); fieldtype[nfield++] = type; iarg++; } @@ -1290,6 +1300,7 @@ int ReadDump::whichtype(char *str) else if (strcmp(str,"vy") == 0) type = Reader::VY; else if (strcmp(str,"vz") == 0) type = Reader::VZ; else if (strcmp(str,"q") == 0) type = Reader::Q; + else if (strcmp(str,"apip_lambda") == 0) type = Reader::APIP_LAMBDA; else if (strcmp(str,"ix") == 0) type = Reader::IX; else if (strcmp(str,"iy") == 0) type = Reader::IY; else if (strcmp(str,"iz") == 0) type = Reader::IZ; diff --git a/src/reader.h b/src/reader.h index 1dbd1253df..541fa7a8d9 100644 --- a/src/reader.h +++ b/src/reader.h @@ -22,7 +22,7 @@ namespace LAMMPS_NS { class Reader : protected Pointers { public: - enum { ID, TYPE, X, Y, Z, VX, VY, VZ, Q, IX, IY, IZ, FX, FY, FZ }; + enum { ID, TYPE, X, Y, Z, VX, VY, VZ, Q, IX, IY, IZ, FX, FY, FZ, APIP_LAMBDA }; enum { UNSET, NOSCALE_NOWRAP, NOSCALE_WRAP, SCALE_NOWRAP, SCALE_WRAP }; Reader(class LAMMPS *); diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 9c3a74f36c..567f37a0a0 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -419,6 +419,9 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, fieldindex[i] = find_label("iy", labels); else if (fieldtype[i] == IZ) fieldindex[i] = find_label("iz", labels); + + else if (fieldtype[i] == APIP_LAMBDA) + fieldindex[i] = find_label("apip_lambda", labels); } // set fieldflag = -1 if any unfound fields diff --git a/src/set.cpp b/src/set.cpp index f1b1acdd63..73bc7ccbfe 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -46,7 +46,7 @@ enum{SETCOMMAND,FIXSET}; // also used in FixSet class enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT}; -enum{ANGLE,ANGMOM,BOND,CC,CHARGE,DENSITY,DIAMETER,DIHEDRAL,DIPOLE, +enum{ANGLE,ANGMOM,APIP_LAMBDA,BOND,CC,CHARGE,DENSITY,DIAMETER,DIHEDRAL,DIPOLE, DIPOLE_RANDOM,DPD_THETA,EDPD_CV,EDPD_TEMP,EPSILON,IMAGE,IMPROPER,LENGTH, MASS,MOLECULE,OMEGA,QUAT,QUAT_RANDOM,RADIUS_ELECTRON,RHEO_STATUS,SHAPE, SMD_CONTACT_RADIUS,SMD_MASS_DENSITY,SPH_CV,SPH_E,SPH_RHO, @@ -208,6 +208,10 @@ void Set::process_args(int caller_flag, int narg, char **arg) action->keyword = ANGMOM; process_angmom(iarg,narg,arg,action); invoke_choice[naction++] = &Set::invoke_angmom; + } else if (strcmp(arg[iarg],"apip/lambda") == 0) { + action->keyword = APIP_LAMBDA; + process_apip_lambda(iarg,narg,arg,action); + invoke_choice[naction++] = &Set::invoke_apip_lambda; } else if (strcmp(arg[iarg],"bond") == 0) { action->keyword = BOND; process_bond(iarg,narg,arg,action); @@ -666,7 +670,7 @@ void Set::setrandom(int keyword, Action *action) bigint allcount; MPI_Allreduce(&bcount,&allcount,1,MPI_LMP_BIGINT,MPI_SUM,world); - bigint nsubset; + bigint nsubset = 0; if (keyword == TYPE_RATIO) { double fraction = action->dvalue1; nsubset = static_cast (fraction * allcount); @@ -1074,6 +1078,43 @@ void Set::invoke_angmom(Action *action) /* ---------------------------------------------------------------------- */ +void Set::process_apip_lambda(int &iarg, int narg, char **arg, Action *action) +{ + if (!atom->apip_lambda_flag) + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set apip/lambda", error); + + if (strcmp(arg[iarg+1],"fast") == 0) action->dvalue1 = 1; + else if (strcmp(arg[iarg+1],"precise") == 0) action->dvalue1 = 0; + else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1,action); + else action->dvalue1 = utils::numeric(FLERR,arg[iarg+1],false,lmp); + + iarg += 2; +} + +void Set::invoke_apip_lambda(Action *action) +{ + int nlocal = atom->nlocal; + double *apip_lambda = atom->apip_lambda; + + if (action->varflag1) { + for(int i = 0; i < nlocal; i++) { + if (!select[i]) continue; + if (vec1[i] < 0 || vec1[i] > 1) error->one(FLERR,"apip/lambda {} not in [0,1]", vec1[i]); + apip_lambda[i] = vec1[i]; + } + } else { + double lambda = action->dvalue1; + if (lambda < 0 || lambda > 1) error->all(FLERR,"apip/lambda {} not in [0,1]", lambda); + for(int i = 0; i < nlocal; i++) { + if (!select[i]) continue; + apip_lambda[i] = lambda; + } + } +} + +/* ---------------------------------------------------------------------- */ + void Set::process_bond(int &iarg, int narg, char **arg, Action *action) { if (atom->avec->bonds_allow == 0) @@ -2374,8 +2415,6 @@ void Set::process_spin_electron(int &iarg, int narg, char **arg, Action *action) void Set::invoke_spin_electron(Action *action) { int nlocal = atom->nlocal; - int *spin = atom->spin; - int varflag = action->varflag; int ispin; if (!action->varflag1) ispin = action->ivalue1; @@ -2503,8 +2542,6 @@ void Set::process_tri(int &iarg, int narg, char **arg, Action *action) void Set::invoke_tri(Action *action) { int nlocal = atom->nlocal; - int *tri = atom->tri; - auto avec_tri = dynamic_cast(atom->style_match("tri")); int varflag = action->varflag; @@ -2556,16 +2593,16 @@ void Set::invoke_type(Action *action) int *type = atom->type; int varflag = action->varflag; - int itype; + int itype = 0; if (!action->varflag1) itype = action->ivalue1; for (int i = 0; i < nlocal; i++) { if (!select[i]) continue; - if (action->varflag) { + if (varflag) { itype = static_cast (vec1[i]); if (itype <= 0 || itype > atom->ntypes) - error->one(FLERR,"Invalid atom type in set command"); + error->one(FLERR, Error::NOLASTLINE, "Invalid atom type in set command"); } type[i] = itype; diff --git a/src/set.h b/src/set.h index 3e3e1f3a48..856ffd12ac 100644 --- a/src/set.h +++ b/src/set.h @@ -89,6 +89,7 @@ class Set : public Command { void process_angle(int &, int, char **, Action *); void process_angmom(int &, int, char **, Action *); + void process_apip_lambda(int &, int, char **, Action *); void process_bond(int &, int, char **, Action *); void process_cc(int &, int, char **, Action *); void process_charge(int &, int, char **, Action *); @@ -142,6 +143,7 @@ class Set : public Command { void invoke_angle(Action *); void invoke_angmom(Action *); + void invoke_apip_lambda(Action *); void invoke_bond(Action *); void invoke_cc(Action *); void invoke_charge(Action *); diff --git a/src/tabular_function.h b/src/tabular_function.h index 05f75a31e4..3531a1972b 100644 --- a/src/tabular_function.h +++ b/src/tabular_function.h @@ -14,6 +14,8 @@ #ifndef LMP_TABULAR_FUNCTION_H #define LMP_TABULAR_FUNCTION_H +#include + namespace LAMMPS_NS { class TabularFunction { public: @@ -35,7 +37,7 @@ class TabularFunction { void value(double x, double &y, int ny, double &y1, int ny1) { double ps = (x - xmin) * rdx; - int ks = ps + 0.5; + int ks = std::lround(ps); if (ks > size - 1) ks = size - 1; if (ks < 0) ks = 0; ps = ps - ks; diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index a2b95ab89e..a754c92fdd 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -19,6 +19,8 @@ #include "fmt/format.h" #include "utils.h" +#include +#include #include using namespace LAMMPS_NS; @@ -63,7 +65,7 @@ Tokenizer::Tokenizer(const Tokenizer &rhs) : reset(); } -Tokenizer::Tokenizer(Tokenizer &&rhs) : +Tokenizer::Tokenizer(Tokenizer &&rhs) noexcept : text(std::move(rhs.text)), separators(std::move(rhs.separators)), ntokens(rhs.ntokens) { reset(); @@ -76,14 +78,14 @@ Tokenizer &Tokenizer::operator=(const Tokenizer &other) return *this; } -Tokenizer &Tokenizer::operator=(Tokenizer &&other) +Tokenizer &Tokenizer::operator=(Tokenizer &&other) noexcept { Tokenizer tmp(std::move(other)); swap(tmp); return *this; } -void Tokenizer::swap(Tokenizer &other) +void Tokenizer::swap(Tokenizer &other) noexcept { std::swap(text, other.text); std::swap(separators, other.separators); @@ -219,7 +221,7 @@ ValueTokenizer::ValueTokenizer(const std::string &str, const std::string &separa { } -ValueTokenizer::ValueTokenizer(ValueTokenizer &&rhs) : tokens(std::move(rhs.tokens)) {} +ValueTokenizer::ValueTokenizer(ValueTokenizer &&rhs) noexcept : tokens(std::move(rhs.tokens)) {} ValueTokenizer &ValueTokenizer::operator=(const ValueTokenizer &other) { @@ -228,14 +230,14 @@ ValueTokenizer &ValueTokenizer::operator=(const ValueTokenizer &other) return *this; } -ValueTokenizer &ValueTokenizer::operator=(ValueTokenizer &&other) +ValueTokenizer &ValueTokenizer::operator=(ValueTokenizer &&other) noexcept { ValueTokenizer tmp(std::move(other)); swap(tmp); return *this; } -void ValueTokenizer::swap(ValueTokenizer &other) +void ValueTokenizer::swap(ValueTokenizer &other) noexcept { std::swap(tokens, other.tokens); } @@ -365,6 +367,11 @@ double ValueTokenizer::next_double() return val; // rethrow exceptions from std::stod() } catch (std::out_of_range const &) { + // could be a denormal number. try again with std::strtod(). + char *end; + auto val = std::strtod(current.c_str(), &end); + // return value of denormal + if ((val > -HUGE_VAL) && (val < HUGE_VAL)) return val; throw InvalidFloatException(current); } catch (std::invalid_argument const &) { throw InvalidFloatException(current); diff --git a/src/tokenizer.h b/src/tokenizer.h index 2334c52790..2283b4ee84 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -36,11 +36,11 @@ class Tokenizer { public: Tokenizer(std::string str, std::string separators = TOKENIZER_DEFAULT_SEPARATORS); - Tokenizer(Tokenizer &&); + Tokenizer(Tokenizer &&) noexcept; Tokenizer(const Tokenizer &); Tokenizer &operator=(const Tokenizer &); - Tokenizer &operator=(Tokenizer &&); - void swap(Tokenizer &); + Tokenizer &operator=(Tokenizer &&) noexcept; + void swap(Tokenizer &) noexcept; void reset(); void skip(int n = 1); @@ -111,10 +111,10 @@ class ValueTokenizer { ValueTokenizer(const std::string &str, const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); ValueTokenizer(const ValueTokenizer &) = default; - ValueTokenizer(ValueTokenizer &&); + ValueTokenizer(ValueTokenizer &&) noexcept; ValueTokenizer &operator=(const ValueTokenizer &); - ValueTokenizer &operator=(ValueTokenizer &&); - void swap(ValueTokenizer &); + ValueTokenizer &operator=(ValueTokenizer &&) noexcept; + void swap(ValueTokenizer &) noexcept; std::string next_string(); tagint next_tagint(); diff --git a/src/update.cpp b/src/update.cpp index 4140a31731..950ac59b40 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -99,6 +99,13 @@ Update::Update(LAMMPS *lmp) : Update::~Update() { + // restore default styles to avoid segfaults from plugins + char *str = (char *) "verlet"; + create_integrate(1, &str, 1); + + str = (char *) "cg"; + create_minimize(1, &str, 1); + delete[] unit_style; delete[] integrate_style; diff --git a/src/utils.cpp b/src/utils.cpp index 31fcb5867e..1c0f1112b6 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -34,6 +34,8 @@ #include #include +#include +#include #include #include #include @@ -272,6 +274,11 @@ void utils::print(FILE *fp, const std::string &mesg) fputs(mesg.c_str(), fp); } +void utils::print(const std::string &mesg) +{ + fputs(mesg.c_str(), stdout); +} + void utils::fmtargs_print(FILE *fp, fmt::string_view format, fmt::format_args args) { print(fp, fmt::vformat(format, args)); @@ -529,7 +536,7 @@ double utils::numeric(const char *file, int line, const std::string &str, bool d lmp->error->all(file, line, msg); } - double rv = 0; + double rv = 0.0; auto msg = fmt::format("Floating point number {} in input script or data file is invalid", buf); try { std::size_t endpos; @@ -546,6 +553,12 @@ double utils::numeric(const char *file, int line, const std::string &str, bool d else lmp->error->all(file, line, msg); } catch (std::out_of_range const &) { + // could be a denormal number. try again with std::strtod(). + char *end; + rv = std::strtod(buf.c_str(), &end); + // return value if denormal + if ((rv > -HUGE_VAL) && (rv < HUGE_VAL)) return rv; + msg = fmt::format("Floating point number {} in input script or data file is out of range", buf); if (do_abort) lmp->error->one(file, line, msg); diff --git a/src/utils.h b/src/utils.h index b403d78061..d57395d6d8 100644 --- a/src/utils.h +++ b/src/utils.h @@ -151,7 +151,7 @@ output are compressed to a single blank by calling :cpp:func:`strcompress()` \endverbatim * - * This function implements a version of fprintf() that uses {fmt} formatting + * This function implements a version of (f)printf() that uses {fmt} formatting * * \param fp stdio FILE pointer * \param format format string of message to be printed @@ -163,12 +163,32 @@ output are compressed to a single blank by calling :cpp:func:`strcompress()` } /*! \overload + * + * Print to stdout without specifying the FILE pointer. + * + * \param mesg string with message to be printed */ + template void print(const std::string &format, Args &&...args) + { + fmtargs_print(stdout, format, fmt::make_format_args(args...)); + } + + /*! \overload + * + * Print string message without format * * \param fp stdio FILE pointer * \param mesg string with message to be printed */ void print(FILE *fp, const std::string &mesg); + /*! \overload + * + * Print string message without format to stdout + * + * \param mesg string with message to be printed */ + + void print(const std::string &mesg); + /*! Return text redirecting the user to a specific paragraph in the manual * * The LAMMPS manual contains detailed explanations for errors and diff --git a/src/variable.cpp b/src/variable.cpp index ee2114998c..6b94ce801e 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -81,6 +81,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY, RAMP,STAGGER,LOGFREQ,LOGFREQ2,LOGFREQ3,STRIDE,STRIDE2, VDISPLACE,SWIGGLE,CWIGGLE,SIGN,GMASK,RMASK, GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,IS_FILE,EXTRACT_SETTING, + PYWRAPPER, VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY,VECTORARRAY}; // customize by adding a special function @@ -116,6 +117,7 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp) num = nullptr; which = nullptr; pad = nullptr; + pyindex = nullptr; reader = nullptr; data = nullptr; dvalue = nullptr; @@ -162,6 +164,7 @@ Variable::~Variable() memory->destroy(num); memory->destroy(which); memory->destroy(pad); + memory->destroy(pyindex); memory->sfree(reader); memory->sfree(data); memory->sfree(dvalue); @@ -594,6 +597,7 @@ void Variable::set(int narg, char **arg) num[nvar] = 2; which[nvar] = 1; pad[nvar] = 0; + pyindex[nvar] = -1; data[nvar] = new char *[num[nvar]]; data[nvar][0] = utils::strdup(arg[2]); data[nvar][1] = new char[VALUELENGTH]; @@ -956,13 +960,12 @@ void Variable::python_command(int narg, char **arg) int Variable::equalstyle(int ivar) { - if (style[ivar] == EQUAL || style[ivar] == TIMER || - style[ivar] == INTERNAL) return 1; + if (style[ivar] == EQUAL || style[ivar] == TIMER || style[ivar] == INTERNAL) return 1; if (style[ivar] == PYTHON) { - int ifunc = python->variable_match(data[ivar][0],names[ivar],1); - if (ifunc < 0) return 0; - else return 1; + pyindex[ivar] = python->function_match(data[ivar][0], names[ivar], 1, error); + if (pyindex[ivar] >= 0) return 1; } + return 0; } @@ -989,7 +992,7 @@ int Variable::vectorstyle(int ivar) } /* ---------------------------------------------------------------------- - check if variable with name is PYTHON and matches funcname + check if variable with name is PYTHON style and matches funcname called by Python class before it invokes a Python function return data storage so Python function can return a value for this variable return nullptr if not a match @@ -1006,7 +1009,7 @@ char *Variable::pythonstyle(char *name, char *funcname) /* ---------------------------------------------------------------------- return 1 if variable is INTERNAL style, 0 if not - this is checked before call to set_internal() to assure it can be set + this is checked before call to internal_set() to ensure it can be set ------------------------------------------------------------------------- */ int Variable::internalstyle(int ivar) @@ -1082,23 +1085,8 @@ char *Variable::retrieve(const char *name) str = data[ivar][1] = utils::strdup(result); } else if (style[ivar] == PYTHON) { - int ifunc = python->variable_match(data[ivar][0],name,0); - if (ifunc < 0) { - if (ifunc == -1) { - error->all(FLERR, "Could not find Python function {} linked to variable {}", - data[ivar][0], name); - } else if (ifunc == -2) { - error->all(FLERR, "Python function {} for variable {} does not have a return value", - data[ivar][0], name); - } else if (ifunc == -3) { - error->all(FLERR,"Python variable {} does not match variable name registered with " - "Python function {}", name, data[ivar][0]); - } else { - error->all(FLERR, "Unknown error verifying function {} linked to python style variable {}", - data[ivar][0],name); - } - } - python->invoke_function(ifunc,data[ivar][1]); + int ifunc = python->function_match(data[ivar][0],name,0,error); + python->invoke_function(ifunc,data[ivar][1],nullptr); str = data[ivar][1]; // if Python func returns a string longer than VALUELENGTH @@ -1157,17 +1145,7 @@ double Variable::compute_equal(int ivar) if (style[ivar] == EQUAL) value = evaluate(data[ivar][0],nullptr,ivar); else if (style[ivar] == TIMER) value = dvalue[ivar]; else if (style[ivar] == INTERNAL) value = dvalue[ivar]; - else if (style[ivar] == PYTHON) { - int ifunc = python->find(data[ivar][0]); - if (ifunc < 0) - print_var_error(FLERR,fmt::format("cannot find python function {}",data[ivar][0]),ivar); - python->invoke_function(ifunc,data[ivar][1]); - try { - value = std::stod(data[ivar][1]); - } catch (std::exception &e) { - print_var_error(FLERR,"has an invalid value", ivar); - } - } + else if (style[ivar] == PYTHON) python->invoke_function(pyindex[ivar],nullptr,&value); // round to zero on underflow if (fabs(value) < std::numeric_limits::min()) value = 0.0; @@ -1334,6 +1312,31 @@ void Variable::internal_set(int ivar, double value) dvalue[ivar] = value; } +/* ---------------------------------------------------------------------- + create an INTERNAL style variable with name, set to value +------------------------------------------------------------------------- */ + +int Variable::internal_create(char *name, double value) +{ + if (find(name) >= 0) + error->all(FLERR,"Creation of internal-style variable {} which already exists", name); + + if (nvar == maxvar) grow(); + style[nvar] = INTERNAL; + num[nvar] = 1; + which[nvar] = 0; + pad[nvar] = 0; + data[nvar] = new char *[num[nvar]]; + data[nvar][0] = new char[VALUELENGTH]; + dvalue[nvar] = value; + + if (!utils::is_id(name)) + error->all(FLERR, "Variable name '{}' must have only letters, numbers, or underscores", name); + names[nvar] = utils::strdup(name); + nvar++; + return nvar - 1; +} + /* ---------------------------------------------------------------------- remove Nth variable from list and compact list delete reader explicitly if it exists @@ -1381,6 +1384,7 @@ void Variable::grow() memory->grow(num,maxvar,"var:num"); memory->grow(which,maxvar,"var:which"); memory->grow(pad,maxvar,"var:pad"); + memory->grow(pyindex,maxvar,"var:pyindex"); reader = (VarReader **) memory->srealloc(reader,maxvar*sizeof(VarReader *),"var:reader"); @@ -1424,6 +1428,7 @@ void Variable::copy(int narg, char **from, char **to) sin(x),cos(x),tan(x),asin(x),atan2(y,x),... group function = count(group), mass(group), xcm(group,x), ... special function = sum(x),min(x), ... + python function wrapper = py_varname(x,y,z,...) (up to MAXFUNCARG) atom value = x[i], y[i], vx[i], ... atom vector = x, y, vx, ... custom atom property = i/d_name, i/d_name[i], i/d2_name[i], i/d2_name[i][j] @@ -2361,13 +2366,14 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } // ---------------- - // math/group/special/labelmap function or atom value/vector or constant or thermo keyword + // math/group/region/special/feature function or atom value/vector or constant or thermo keyword // ---------------- } else { // ---------------- - // math or group or special function + // math or group/region or special or feature function + // math_function() includes Python function wrapper // ---------------- if (str[i] == '(') { @@ -2625,7 +2631,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(x,y,z), ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z), logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),swiggle(x,y,z), - cwiggle(x,y,z),sign(x),gmask(x),rmask(x),grmask(x,y) + cwiggle(x,y,z),sign(x),py_varname(x,y,z,...), + gmask(x),rmask(x),grmask(x,y) ---------------------------------------------------------------------- */ double Variable::collapse_tree(Tree *tree) @@ -2969,7 +2976,7 @@ double Variable::collapse_tree(Tree *tree) arg3 = collapse_tree(tree->extra[0]); if (tree->first->type != VALUE) return 0.0; tree->type = VALUE; - if (arg1) tree->value = arg2; + if (arg1 != 0.0) tree->value = arg2; else tree->value = arg3; return tree->value; } @@ -3183,6 +3190,30 @@ double Variable::collapse_tree(Tree *tree) return tree->value; } + if (tree->type == PYWRAPPER) { + int narg = tree->argcount; + int *argvars = tree->argvars; + double arg; + for (int iarg = 0; iarg < narg; iarg++) { + if (iarg == 0) arg = collapse_tree(tree->first); + else if (iarg == 1) arg = collapse_tree(tree->second); + else arg = collapse_tree(tree->extra[iarg-2]); + internal_set(argvars[iarg],arg); + } + for (int iarg = 0; iarg < narg; iarg++) { + if (iarg == 0) { + if (tree->first->type != VALUE) return 0.0; + } else if (iarg == 1) { + if (tree->second->type != VALUE) return 0.0; + } else { + if (tree->extra[iarg-2]->type != VALUE) return 0.0; + } + } + tree->type = VALUE; + tree->value = compute_equal(tree->pyvar); + return tree->value; + } + // mask functions do not become a single collapsed value if (tree->type == GMASK) return 0.0; @@ -3196,12 +3227,14 @@ double Variable::collapse_tree(Tree *tree) evaluate an atom-style or vector-style variable parse tree index I = atom I or vector index I tree was created by one-time parsing of formula string via evaluate() + followed by collapse_tree() operation to streamline tree as much as possible customize by adding a function: sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(), atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(x,y,z), ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z), logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y), - swiggle(x,y,z),cwiggle(x,y,z),sign(x),gmask(x),rmask(x),grmask(x,y) + swiggle(x,y,z),cwiggle(x,y,z),sign(x),py_varname(x,y,z,...), + gmask(x),rmask(x),grmask(x,y) ---------------------------------------------------------------------- */ double Variable::eval_tree(Tree *tree, int i) @@ -3367,7 +3400,7 @@ double Variable::eval_tree(Tree *tree, int i) double first = eval_tree(tree->first,i); double second = eval_tree(tree->second,i); double third = eval_tree(tree->extra[0],i); - if (first) return second; + if (first != 0.0) return second; else return third; } @@ -3518,7 +3551,19 @@ double Variable::eval_tree(Tree *tree, int i) } if (tree->type == SIGN) - return (eval_tree(tree->first,i) >= 0.0) ? 1.0 : -1.0; // sign(eval_tree(tree->first,i)); + return (eval_tree(tree->first,i) >= 0.0) ? 1.0 : -1.0; // sign(eval_tree(tree->first,i)); + + if (tree->type == PYWRAPPER) { + int narg = tree->argcount; + for (int iarg = 0; iarg < narg; iarg++) { + if (iarg == 0) arg = eval_tree(tree->first,i); + else if (iarg == 1) arg = eval_tree(tree->second,i); + else arg = eval_tree(tree->extra[iarg-2],i); + internal_set(tree->argvars[iarg],arg); + } + arg = compute_equal(tree->pyvar); + return arg; + } if (tree->type == GMASK) { if (atom->mask[i] & tree->ivalue) return 1.0; @@ -3583,6 +3628,7 @@ void Variable::free_tree(Tree *tree) for (int i = 0; i < tree->nextra; i++) free_tree(tree->extra[i]); delete[] tree->extra; } + if (tree->argvars) delete[] tree->argvars; if (tree->selfalloc) memory->destroy(tree->array); delete tree; @@ -3685,7 +3731,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow) /* ---------------------------------------------------------------------- process a math function in formula push result onto tree or arg stack - word = math function + word = math function name contents = str between parentheses with comma-separated args return 0 if not a match, 1 if successfully processed customize by adding a math function: @@ -3693,7 +3739,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow) atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(), ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z), logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y), - swiggle(x,y,z),cwiggle(x,y,z),sign(x) + swiggle(x,y,z),cwiggle(x,y,z),sign(x),py_varname(x,y,z,...) ------------------------------------------------------------------------- */ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **treestack, @@ -3711,7 +3757,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree strcmp(word,"logfreq") != 0 && strcmp(word,"logfreq2") != 0 && strcmp(word,"logfreq3") != 0 && strcmp(word,"stride") != 0 && strcmp(word,"stride2") != 0 && strcmp(word,"vdisplace") != 0 && - strcmp(word,"swiggle") != 0 && strcmp(word,"cwiggle") != 0 && strcmp(word,"sign") != 0) + strcmp(word,"swiggle") != 0 && strcmp(word,"cwiggle") != 0 && strcmp(word,"sign") != 0 && + strstr(word,"py_") != word) return 0; // parse contents for comma-separated args @@ -3893,7 +3940,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree print_var_error(FLERR,"Invalid math function in variable formula",ivar); if (tree) newtree->type = TERNARY; else { - if (value1) argstack[nargstack++] = value2; + if (value1 != 0.0) argstack[nargstack++] = value2; else argstack[nargstack++] = values[0]; } @@ -4106,11 +4153,51 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree double value = value1 + value2*(1.0-cos(omega*delta*update->dt)); argstack[nargstack++] = value; } + } else if (strcmp(word,"sign") == 0) { if (narg != 1) print_var_error(FLERR,"Invalid math function in variable formula",ivar); if (tree) newtree->type = SIGN; else argstack[nargstack++] = (value1 >= 0.0) ? 1.0 : -1.0; // sign(value1); + + // Python wrapper function tied to python-style variable + // text following py_ = python-style variable name tied to Python function + // narg arguments are tied to internal variables defined by python command + + } else if (strstr(word,"py_") == word) { + + // pyvar = index of python-style variable which invokes Python function + + int pyvar = find(&word[3]); + if (style[pyvar] != PYTHON) + print_var_error(FLERR,"Invalid python function variable name",ivar); + + // check that wrapper matches Python function + // jvars = returned indices of narg internal variables used by Python function + + int *jvars = new int[narg]; + pyindex[pyvar] = python->wrapper_match(data[pyvar][0],names[pyvar],narg,jvars,error); + + // if tree: store python variable and arg info in tree for later eval + // else: one-time eval of python-coded function now via python variable + + if (tree) { + newtree->type = PYWRAPPER; + newtree->pyvar = pyvar; + newtree->argcount = narg; + newtree->argvars = new int[narg]; + for (int iarg = 0; iarg < narg; iarg++) + newtree->argvars[iarg] = jvars[iarg]; + } else { + for (int iarg = 0; iarg < narg; iarg++) { + if (iarg == 0) internal_set(jvars[iarg],value1); + else if (iarg == 1) internal_set(jvars[iarg],value2); + else internal_set(jvars[iarg],values[iarg-2]); + } + argstack[nargstack++] = compute_equal(pyvar); + } + + delete[] jvars; } // delete stored args @@ -4377,7 +4464,7 @@ Region *Variable::region_function(char *id, int ivar) customize by adding a special function: sum(x),min(x),max(x),ave(x),trap(x),slope(x), gmask(x),rmask(x),grmask(x,y),next(x),is_file(x),is_os(x), - extract_setting(x),label2type(x,y),is_tpelabel(x,y) + extract_setting(x),label2type(x,y),is_typelabel(x,y) is_timeout() ------------------------------------------------------------------------- */ @@ -5296,7 +5383,11 @@ void Variable::print_var_error(const std::string &srcfile, const int lineno, void Variable::print_tree(Tree *tree, int level) { - printf("TREE %d: %d %g\n",level,tree->type,tree->value); + if (tree->type == VALUE) { + printf("TREE %d: %d %g\n",level,tree->type,tree->value); + return; + } + printf("TREE %d: %d\n",level,tree->type); if (tree->first) print_tree(tree->first,level+1); if (tree->second) print_tree(tree->second,level+1); if (tree->nextra) diff --git a/src/variable.h b/src/variable.h index c71d21ca63..fd815d8241 100644 --- a/src/variable.h +++ b/src/variable.h @@ -49,6 +49,7 @@ class Variable : protected Pointers { void compute_atom(int, int, double *, int, int); int compute_vector(int, double **); void internal_set(int, double); + int internal_create(char *, double); tagint int_between_brackets(char *&, int); double evaluate_boolean(char *); @@ -87,6 +88,7 @@ class Variable : protected Pointers { int *num; // # of values for each variable int *which; // next available value for each variable int *pad; // 1 = pad loop/uloop variables with 0s, 0 = no pad + int *pyindex; // indices to Python funcs for python-style vars class VarReader **reader; // variable that reads from file char ***data; // str value of each variable's values double *dvalue; // single numeric value for internal variables @@ -123,9 +125,13 @@ class Variable : protected Pointers { Tree *first, *second; // ptrs further down tree for first 2 args Tree **extra; // ptrs further down tree for nextra args + int pyvar; // index of Python variable invoked as py_name() + int argcount; // # of args to associated Python function + int *argvars; // indices of internal variables for each arg + Tree() : array(nullptr), iarray(nullptr), barray(nullptr), selfalloc(0), ivalue(0), nextra(0), - region(nullptr), first(nullptr), second(nullptr), extra(nullptr) + region(nullptr), first(nullptr), second(nullptr), extra(nullptr), argvars(nullptr) { } }; diff --git a/src/version.h b/src/version.h index d7b59ef596..419a4a14d8 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1,2 @@ -#define LAMMPS_VERSION "2 Apr 2025" +#define LAMMPS_VERSION "12 Jun 2025" #define LAMMPS_UPDATE "Development" diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index 19f512fab1..685afc3c39 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -154,8 +154,8 @@ void WriteCoeff::command(int narg, char **arg) // parse type number and skip over it int type = std::stoi(str); char *p = str; - while ((*p != '\0') && (*p == ' ')) ++p; - while ((*p != '\0') && isdigit(*p)) ++p; + while (*p == ' ') ++p; + while (isdigit(*p)) ++p; fprintf(two, "%s %d %s %s", coeff, type, section, p); utils::sfgets(FLERR, str, BUF_SIZE, one, file, error); diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 71d955dc1f..d0918ec39f 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -85,7 +85,7 @@ void WriteDump::command(int narg, char **arg) if (strcmp(arg[1], "image") == 0) (dynamic_cast(dump))->multifile_override = 1; if (strcmp(arg[1], "cfg") == 0) (dynamic_cast(dump))->multifile_override = 1; if ((update->first_update == 0) && (comm->me == 0) && (noinitwarn == 0)) - error->warning(FLERR, "Calling write_dump before a full system init."); + error->warning(FLERR, "Calling write_dump before a full system init"); dump->init(); dump->write(); diff --git a/tools/README b/tools/README index c1f49c48c6..a28dd8d75f 100644 --- a/tools/README +++ b/tools/README @@ -27,6 +27,7 @@ emacs add-ons to EMACS editor for editing LAMMPS input scripts fep scripts for free-energy perturbation with FEP pkg i-pi Python wrapper for performing path-integral MD (PIMD) ipp input pre-processor Perl tool for creating input scripts +json tools and files for using JSON files in LAMMPS kate add-ons to Kate editor for editing LAMMPS input scripts lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz diff --git a/tools/json/README.md b/tools/json/README.md new file mode 100644 index 0000000000..a4b2a11f1f --- /dev/null +++ b/tools/json/README.md @@ -0,0 +1,61 @@ +This folder contains files and tools for creating, modifying, and validating +files in JSON format. This is work in progress while we are adding JSON +support + +# JSON file format validation. + +## JSON-Schema files + +We provide schema files for the file formats that LAMMPS supports following +the specifications available on [JSON-Schema](https://json-schema.org) webpage. +The following files are currently available. + +- `molecule-schema.json` Schema file for the JSON format molecule files. + +These files provide a concise description of the hierarchy and supported fields +in JSON file formats. Thus they provide a detailed documentation and can also +be used for validating JSON files. + +## Validation of JSON files + +There are multiple tools for JSON file validation available. Here are instructions +for how to use a tool called `check-jsonschema` which is available via +[PyPi](https://pypi.org/). + +``` bash +# Installation into a virtual environment. +# Once installed only the activation should be needed +python3 -m venv validate-json +source validate-json/bin/activate +pip install --upgrade pip +pip install check-jsonschema + +# Validation of two molecule files "rxn1.json" and "twomols.json" with "molecule-schema.json" +check-jsonschema --schemafile molecule-schema.json rxn1.json twomols.json +``` + +If the files are conforming there should be the output: +``` +ok -- validation done +``` +Otherwise details about the non-conforming fields are given. + +# JSON file format normalization + +There are extensions to the strict JSON format that allow for comments +or ignore additional (dangling) commas. The ``reformat-json.cpp`` tool +will read JSON files in relaxed format, but write it out in strict format. +It is also possible to change the level of indentation from -1 (all data +one long line) to any positive integer value. The original file will be +backed up (.bak added to file name) and then overwritten. + +Manual compilation (it will be automatically included in the CMake build +if building tools is requested during CMake configuration): + +```bash +g++ -I -o reformat-json reformat-json.cpp +``` + +------- + +updated by Axel Kohlmeyer, 2025-05-23 diff --git a/tools/json/molecule-schema.json b/tools/json/molecule-schema.json new file mode 100644 index 0000000000..a5f97e03f7 --- /dev/null +++ b/tools/json/molecule-schema.json @@ -0,0 +1,423 @@ +{ + "$schema": "https://json-schema.org/draft/2020-12/schema", + "$id": "https://download.lammps.org/json/molecule-schema.json", + "title": "JSON schema for LAMMPS 'molecule' files and objects", + "description": "Version 0.1; last updated 2025-06-12", + "type": "object", + "properties": { + "application": { + "type": "string", + "const": "LAMMPS" + }, + "format": { + "type": "string", + "const": "molecule" + }, + "revision": { + "type": "integer", + "minimum": 1, + "maximum": 1 + }, + "title": {"type": "string"}, + "schema": {"type": "string"}, + "units": { + "enum": ["lj", "real", "metal", "si", "cgs", "electron", "micro", "nano" ] + }, + "com": {"type": "array", + "items": { "type": "number"}, + "minItems": 3, + "maxItems": 3 + }, + "masstotal": {"type": "number"}, + "inertia": {"type": "array", + "items": { "type": "number"}, + "minItems": 6, + "maxItems": 6 + }, + "coords": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "x", "y", "z"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": "integer"}, + {"type": "number"}, + {"type": "number"}, + {"type": "number"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "types": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "type"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": "number"}, + {"type": ["number", "string"]} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "molecules": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "molecule-id"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "integer" + }, + "minItems": 2, + "maxItems": 2 + } + } + }, + "required": ["format", "data"] + }, + "fragments": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["fragment-id", "atom-id-list"] + }, + "data": { + "type": "array", + "items": { + "type": ["string", "array"], + "minItems": 2, + "maxItems": 2 + } + } + }, + "required": ["format", "data"] + }, + "charges": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "charge"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": "integer"}, + {"type": "number"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "dipoles": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "mux", "muy", "muz"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": "integer"}, + {"type": "number"}, + {"type": "number"}, + {"type": "number"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "diameters": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "diameter"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": "integer"}, + {"type": "number"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "masses": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "mass"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": "integer"}, + {"type": "number"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "bonds": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["bond-type", "atom1", "atom2"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": ["integer", "string"]}, + {"type": "integer"}, + {"type": "integer"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "angles": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["angle-type", "atom1", "atom2", "atom3"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": ["integer", "string"]}, + {"type": "integer"}, + {"type": "integer"}, + {"type": "integer"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "dihedrals": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": ["integer", "string"]}, + {"type": "integer"}, + {"type": "integer"}, + {"type": "integer"}, + {"type": "integer"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "impropers": { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["improper-type", "atom1", "atom2", "atom3", "atom4"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "prefixItems": [ + {"type": ["integer", "string"]}, + {"type": "integer"}, + {"type": "integer"}, + {"type": "integer"}, + {"type": "integer"} + ], + "items": false + } + } + }, + "required": ["format", "data"] + }, + "special": { + "type": "object", + "properties": { + "counts" : { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "n12", "n13", "n14"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "integer" + }, + "minItems": 4, + "maxItems": 4 + } + } + }, + "required": ["format", "data"] + }, + "bonds" : { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "atom-id-list"] + }, + "data": { + "type": "array", + "items": { + "type": ["integer", "array"], + "minItems": 1 + } + } + }, + "required": ["format", "data"] + } + }, + "required": ["counts", "bonds"] + }, + + "shake": { + "type": "object", + "properties": { + "flags" : { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "flag"] + }, + "data": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "integer" + }, + "minItems": 2, + "maxItems": 2 + } + } + }, + "required": ["format", "data"] + }, + "atoms" : { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "atom-id-list"] + }, + "data": { + "type": "array", + "items": { + "type": ["integer", "array"], + "minItems": 1 + } + } + }, + "required": ["format", "data"] + }, + "types" : { + "type": "object", + "properties": { + "format": { + "type": "array", + "const": ["atom-id", "type-list"] + }, + "data": { + "type": "array", + "items": { + "type": ["integer", "array"], + "minItems": 1 + } + } + }, + "required": ["format", "data"] + } + }, + "required": ["flags", "atoms", "types"] + }, + "body": { + "type": "object", + "properties": { + "integers": { + "type": "array", + "items": {"type": "integer"}, + "minItems" : 1 + }, + "doubles": { + "type": "array", + "items": {"type": "number"}, + "minItems" : 1 + } + }, + "required": ["integers", "doubles"] + } + }, + "required": ["application", "format", "revision", "types"] +} diff --git a/tools/json/reformat-json.cpp b/tools/json/reformat-json.cpp new file mode 100644 index 0000000000..abe0b9dbb3 --- /dev/null +++ b/tools/json/reformat-json.cpp @@ -0,0 +1,56 @@ + +#include "json.h" + +#include +#include +#include +#include + +using json = LAMMPS_NS::json; + +int main(int argc, char **argv) +{ + if (argc < 3) { + printf("Usage: %s [ ...]\n", argv[0]); + return 1; + } + + int indent = std::stoi(argv[1]); + + // loop over files + + for (int i=2; i < argc; ++i) { + std::string file = argv[i]; + std::string backup = file + ".bak"; + + FILE *fp = fopen(file.c_str(), "r"); + if (!fp) { + printf("Cannot open file %s for reading: %s\n", file.c_str(), strerror(errno)); + return 2; + } + + try { + auto jsondata = json::parse(fp, nullptr, true, true); + fclose(fp); + if (rename(file.c_str(), backup.c_str())) { + printf("Cannot create backup for file %s: %s\n", file.c_str(), strerror(errno)); + return 3; + } + + fp = fopen(file.c_str(), "w"); + if (!fp) { + printf("Cannot open file %s for writing: %s\n", file.c_str(), strerror(errno)); + return 4; + } + std::string data = jsondata.dump(indent); + data += '\n'; + fputs(data.c_str(), fp); + fclose(fp); + } catch (std::exception &e) { + printf("%s: %s\nSkipping file...\n", argv[i], e.what()); + fclose(fp); + } + + } + return 0; +} diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 211371e7a6..821abdb921 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -13,6 +13,7 @@ #include "chartviewer.h" +#include "helpers.h" #include "lammpsgui.h" #include @@ -221,9 +222,7 @@ void ChartWindow::add_data(int step, double data, int index) void ChartWindow::quit() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->quit(); } @@ -238,9 +237,7 @@ void ChartWindow::reset_zoom() void ChartWindow::stop_run() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->stop_run(); } diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp index 996c5eb890..7af4ae642e 100644 --- a/tools/lammps-gui/fileviewer.cpp +++ b/tools/lammps-gui/fileviewer.cpp @@ -13,6 +13,7 @@ #include "fileviewer.h" +#include "helpers.h" #include "lammpsgui.h" #include @@ -107,17 +108,13 @@ FileViewer::FileViewer(const QString &_filename, QString title, QWidget *parent) void FileViewer::quit() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->quit(); } void FileViewer::stop_run() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->stop_run(); } diff --git a/tools/lammps-gui/findandreplace.cpp b/tools/lammps-gui/findandreplace.cpp index e986dc4edf..723f6a4833 100644 --- a/tools/lammps-gui/findandreplace.cpp +++ b/tools/lammps-gui/findandreplace.cpp @@ -14,6 +14,7 @@ #include "findandreplace.h" #include "codeeditor.h" +#include "helpers.h" #include "lammpsgui.h" #include @@ -137,9 +138,7 @@ void FindAndReplace::replace_all() void FindAndReplace::quit() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->quit(); } diff --git a/tools/lammps-gui/flagwarnings.cpp b/tools/lammps-gui/flagwarnings.cpp index deeb9f8306..c0fb2307e2 100644 --- a/tools/lammps-gui/flagwarnings.cpp +++ b/tools/lammps-gui/flagwarnings.cpp @@ -34,6 +34,7 @@ FlagWarnings::FlagWarnings(QLabel *label, QTextDocument *parent) : document(parent) { nwarnings = nlines = 0; + oldwarnings = oldlines = -1; formatWarning.setForeground(QColorConstants::Red); formatWarning.setFontWeight(QFont::Bold); @@ -59,11 +60,15 @@ void FlagWarnings::highlightBlock(const QString &text) setFormat(match.capturedStart(1), match.capturedLength(1), formatURL); } - // update error summary label + // update error summary label when its content has changed if (document && summary) { - summary->setText( - QString("%1 Warnings / Errors - %2 Lines").arg(nwarnings).arg(document->lineCount())); - summary->repaint(); + nlines = document->lineCount(); + if ((nwarnings > oldwarnings) || (nlines > oldlines)) { + oldwarnings = nwarnings; + oldlines = nlines; + summary->setText(QString("%1 Warnings / Errors - %2 Lines").arg(nwarnings).arg(nlines)); + summary->repaint(); + } } } diff --git a/tools/lammps-gui/flagwarnings.h b/tools/lammps-gui/flagwarnings.h index b73224223b..2933ce1591 100644 --- a/tools/lammps-gui/flagwarnings.h +++ b/tools/lammps-gui/flagwarnings.h @@ -38,7 +38,7 @@ private: QTextCharFormat formatURL; QLabel *summary; QTextDocument *document; - int nwarnings, nlines; + int nwarnings, oldwarnings, nlines, oldlines; }; #endif // Local Variables: diff --git a/tools/lammps-gui/help_index.table b/tools/lammps-gui/help_index.table index d859fac2a6..1dfd361805 100644 --- a/tools/lammps-gui/help_index.table +++ b/tools/lammps-gui/help_index.table @@ -482,6 +482,7 @@ fix_aveforce.html fix aveforce fix_ave_grid.html fix ave/grid fix_ave_histo.html fix ave/histo fix_ave_histo.html fix ave/histo/weight +fix_ave_moments.html fix ave/moments fix_ave_time.html fix ave/time fix_balance.html fix balance fix_bocs.html fix bocs @@ -542,6 +543,7 @@ fix_flow_gauss.html fix flow/gauss fix_freeze.html fix freeze fix_freeze.html fix freeze/kk fix_gcmc.html fix gcmc +fix_gjf.html fix gjf fix_gld.html fix gld fix_gle.html fix gle fix_gravity.html fix gravity @@ -732,6 +734,7 @@ fix_saed_vtk.html fix saed/vtk fix_setforce.html fix setforce fix_setforce.html fix setforce/kk fix_setforce.html fix setforce/spin +fix_set.html fix set fix_sgcmc.html fix sgcmc fix_shake.html fix rattle fix_shake.html fix shake diff --git a/tools/lammps-gui/helpers.cpp b/tools/lammps-gui/helpers.cpp index cac5d86482..c486c9e670 100644 --- a/tools/lammps-gui/helpers.cpp +++ b/tools/lammps-gui/helpers.cpp @@ -13,6 +13,7 @@ #include "helpers.h" +#include #include #include #include @@ -21,6 +22,7 @@ #include #include #include +#include // duplicate string, STL version char *mystrdup(const std::string &text) @@ -42,6 +44,15 @@ char *mystrdup(const QString &text) return mystrdup(text.toStdString()); } +// get pointer to LAMMPS-GUI main widget + +QWidget *get_main_widget() +{ + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") return widget; + return nullptr; +} + // find if executable is in path // https://stackoverflow.com/a/51041497 diff --git a/tools/lammps-gui/helpers.h b/tools/lammps-gui/helpers.h index b3269e6d61..bc8ebd0fa8 100644 --- a/tools/lammps-gui/helpers.h +++ b/tools/lammps-gui/helpers.h @@ -22,6 +22,9 @@ extern char *mystrdup(const std::string &text); extern char *mystrdup(const char *text); extern char *mystrdup(const QString &text); +// get pointer to LAMMPS-GUI main widget +extern class QWidget *get_main_widget(); + // find if executable is in path extern bool has_exe(const QString &exe); diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 5f519ca9a7..e6e3d7ad66 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -13,6 +13,7 @@ #include "imageviewer.h" +#include "helpers.h" #include "lammpsgui.h" #include "lammpswrapper.h" @@ -769,9 +770,7 @@ void ImageViewer::copy() {} void ImageViewer::quit() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->quit(); } diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 1366b0262b..c47b367e5b 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -57,7 +57,8 @@ - ... + Must set en_US.UTF-8 locale on macOS since it lacks support for C.UTF-8 + Code refactoring and optimization diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index f23f2daa31..ec7fc6bf90 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -2215,9 +2215,7 @@ void TutorialWizard::accept() // get hold of LAMMPS-GUI main widget if (dirname) { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->setup_tutorial(_ntutorial, curdir, purgedir, getsolution, openwebpage); } } diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp index 49b168b616..ff81af291b 100644 --- a/tools/lammps-gui/logwindow.cpp +++ b/tools/lammps-gui/logwindow.cpp @@ -14,6 +14,7 @@ #include "logwindow.h" #include "flagwarnings.h" +#include "helpers.h" #include "lammpsgui.h" #include @@ -107,17 +108,13 @@ void LogWindow::closeEvent(QCloseEvent *event) void LogWindow::quit() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->quit(); } void LogWindow::stop_run() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->stop_run(); } diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index 5f2599c3df..1cd5d41532 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -36,8 +36,13 @@ int main(int argc, char *argv[]) qRegisterMetaTypeStreamOperators>("QList"); #endif +#ifndef Q_OS_MACOS // enforce using the plain ASCII C locale with UTF-8 encoding within the GUI. qputenv("LC_ALL", "C.UTF-8"); +#else + // macOS does not support "C" locale with UTF-8 encoding, but Qt requires UTF-8 + qputenv("LC_ALL", "en_US.UTF-8"); +#endif QApplication app(argc, argv); QCoreApplication::setOrganizationName("The LAMMPS Developers"); diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 6eba1ed19d..609f82a276 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -337,10 +337,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa void GeneralTab::updatefonts(const QFont &all, const QFont &text) { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); - + auto *main = dynamic_cast(get_main_widget()); if (main) { main->setFont(all); main->ui->textEdit->document()->setDefaultFont(text); diff --git a/tools/lammps-gui/slideshow.cpp b/tools/lammps-gui/slideshow.cpp index 08b854becd..df1659e4f5 100644 --- a/tools/lammps-gui/slideshow.cpp +++ b/tools/lammps-gui/slideshow.cpp @@ -212,17 +212,13 @@ void SlideShow::loadImage(int idx) void SlideShow::quit() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->quit(); } void SlideShow::stop_run() { - LammpsGui *main = nullptr; - for (QWidget *widget : QApplication::topLevelWidgets()) - if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + auto *main = dynamic_cast(get_main_widget()); if (main) main->stop_run(); } diff --git a/tools/stl_bin2txt.cpp b/tools/stl_bin2txt.cpp index e614cde242..3d5659c891 100644 --- a/tools/stl_bin2txt.cpp +++ b/tools/stl_bin2txt.cpp @@ -82,11 +82,11 @@ int main(int argc, char **argv) printf("Error reading binary STL facet attributes: %s\n", strerror(errno)); return 7; } - fprintf(out, " facet normal %e %e %e\n", normal[0], normal[1], normal[2]); + fprintf(out, " facet normal %e %e %e\n", (double) normal[0], (double) normal[1], (double) normal[2]); fputs(" outer loop\n", out); - fprintf(out, " vertex %e %e %e\n", vert1[0], vert1[1], vert1[2]); - fprintf(out, " vertex %e %e %e\n", vert2[0], vert2[1], vert2[2]); - fprintf(out, " vertex %e %e %e\n", vert3[0], vert3[1], vert3[2]); + fprintf(out, " vertex %e %e %e\n", (double) vert1[0], (double) vert1[1], (double) vert1[2]); + fprintf(out, " vertex %e %e %e\n", (double) vert2[0], (double) vert2[1], (double) vert2[2]); + fprintf(out, " vertex %e %e %e\n", (double) vert3[0], (double) vert3[1], (double) vert3[2]); fputs(" endloop\n endfacet\n", out); if (ferror(out)) { printf("Error writing text STL facet: %s\n", strerror(errno)); diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index 283b5d8b4e..0c3a55da4d 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -116,6 +116,7 @@ extern void lammps_mpi_init(); extern void lammps_mpi_finalize(); extern void lammps_kokkos_finalize(); extern void lammps_python_finalize(); +extern void lammps_plugin_finalize(); extern void lammps_error(void *handle, int error_type, const char *error_text); extern char *lammps_expand(void *handle, const char *line); @@ -175,8 +176,10 @@ extern void lammps_scatter(void *, const char *, int, int, void *); extern void lammps_scatter_subset(void *, const char *, int, int, int, int *, void *); extern int lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand); -/* - extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */ +/* extern int lammps_create_atoms(void *handle, int n, const int64_t *id, int *type, + const double *x, const double *v, const int64_t *image, int bexpand); */ +extern void lammps_create_molecule(void *handle, const char *id, const char *json); + extern int lammps_find_pair_neighlist(void *, const char *, int, int, int); extern int lammps_find_fix_neighlist(void *, const char *, int); extern int lammps_find_compute_neighlist(void *, const char *, int); @@ -315,6 +318,7 @@ extern void lammps_mpi_init(); extern void lammps_mpi_finalize(); extern void lammps_kokkos_finalize(); extern void lammps_python_finalize(); +extern void lammps_plugin_finalize(); extern void lammps_error(void *handle, int error_type, const char *error_text); extern char *lammps_expand(void *handle, const char *line); @@ -373,8 +377,10 @@ extern void lammps_scatter(void *, const char *, int, int, void *); extern void lammps_scatter_subset(void *, const char *, int, int, int, int *, void *); extern int lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand); -/* - extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */ +/* extern int lammps_create_atoms(void *handle, int n, const int64_t *id, int *type, + const double *x, const double *v, const int64_t *image, int bexpand); */ +extern void lammps_create_molecule(void *handle, const char *id, const char *json); + extern int lammps_find_pair_neighlist(void*, const char *, int, int, int); extern int lammps_find_fix_neighlist(void*, const char *, int); extern int lammps_find_compute_neighlist(void*, const char *, int); diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index e24e5401df..b76a542172 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -550,7 +550,10 @@ TEST(AngleStyle, kokkos_omp) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -559,6 +562,8 @@ TEST(AngleStyle, kokkos_omp) LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[9] = "1"; ::testing::internal::CaptureStdout(); LAMMPS *lmp = nullptr; diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 660435cf49..731aac9ef1 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -553,7 +553,10 @@ TEST(BondStyle, kokkos_omp) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -562,6 +565,8 @@ TEST(BondStyle, kokkos_omp) LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[9] = "1"; ::testing::internal::CaptureStdout(); LAMMPS *lmp = nullptr; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index b2f1a36346..31d89ba9e5 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -569,7 +569,10 @@ TEST(DihedralStyle, kokkos_omp) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -579,6 +582,8 @@ TEST(DihedralStyle, kokkos_omp) LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[9] = "1"; ::testing::internal::CaptureStdout(); LAMMPS *lmp = nullptr; @@ -773,8 +778,8 @@ TEST(DihedralStyle, extract) } auto *dihedral = lmp->force->dihedral; - void *ptr = nullptr; - int dim = 0; + void *ptr = nullptr; + int dim = 0; for (auto extract : test_config.extract) { ptr = dihedral->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index d1bdee3535..133397ccdf 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -894,7 +894,10 @@ TEST(FixTimestep, kokkos_omp) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -903,6 +906,8 @@ TEST(FixTimestep, kokkos_omp) } LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[9] = "1"; ::testing::internal::CaptureStdout(); LAMMPS *lmp = nullptr; diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 4a8c3d5106..b9534fabe3 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -547,6 +547,10 @@ TEST(ImproperStyle, kokkos_omp) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -556,6 +560,8 @@ TEST(ImproperStyle, kokkos_omp) LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[9] = "1"; ::testing::internal::CaptureStdout(); LAMMPS *lmp = nullptr; @@ -747,8 +753,8 @@ TEST(ImproperStyle, extract) } auto *improper = lmp->force->improper; - void *ptr = nullptr; - int dim = 0; + void *ptr = nullptr; + int dim = 0; for (auto extract : test_config.extract) { ptr = improper->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); diff --git a/unittest/force-styles/test_mliappy_unified.cpp b/unittest/force-styles/test_mliappy_unified.cpp index 412ea3b22a..c9e78b0cd4 100644 --- a/unittest/force-styles/test_mliappy_unified.cpp +++ b/unittest/force-styles/test_mliappy_unified.cpp @@ -114,10 +114,14 @@ TEST(MliapUnified, VersusLJMeltGhost) lammps_close(ljmelt); lammps_close(mliap); } + TEST(MliapUnified, VersusLJMeltKokkos) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -127,7 +131,9 @@ TEST(MliapUnified, VersusLJMeltKokkos) const char *lmpargv[] = {"melt", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; - int lmpargc = sizeof(lmpargv) / sizeof(const char *); + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) lmpargv[9] = "1"; + int lmpargc = sizeof(lmpargv) / sizeof(const char *); void *ljmelt = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr); void *mliap = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr); @@ -159,10 +165,14 @@ TEST(MliapUnified, VersusLJMeltKokkos) lammps_close(ljmelt); lammps_close(mliap); } + TEST(MliapUnified, VersusLJMeltGhostKokkos) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp") && + !Info::has_accelerator_feature("KOKKOS", "api", "serial")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -172,7 +182,10 @@ TEST(MliapUnified, VersusLJMeltGhostKokkos) const char *lmpargv[] = {"melt", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; - int lmpargc = sizeof(lmpargv) / sizeof(const char *); + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) lmpargv[9] = "1"; + + int lmpargc = sizeof(lmpargv) / sizeof(const char *); void *ljmelt = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr); void *mliap = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr); diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 6dabeab7a4..5484a5add6 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -650,7 +650,10 @@ TEST(PairStyle, kokkos_omp) { if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + // test either OpenMP or Serial + if (!Info::has_accelerator_feature("KOKKOS", "api", "serial") && + !Info::has_accelerator_feature("KOKKOS", "api", "openmp")) + GTEST_SKIP(); // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || @@ -660,6 +663,8 @@ TEST(PairStyle, kokkos_omp) LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; + // fall back to serial if openmp is not available + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[9] = "1"; // cannot run dpd styles in plain or hybrid with more than 1 thread due to using multiple pRNGs if (utils::strmatch(test_config.pair_style, "^dpd") || @@ -854,8 +859,8 @@ TEST(PairStyle, gpu) epsilon *= 5.0e8; else epsilon *= 1.0e10; - // relax test precision when using pppm and single precision FFTs, but only when also - // running with double precision + // relax test precision when using pppm and single precision FFTs, but only when also + // running with double precision #if defined(FFT_SINGLE) if (lmp->force->kspace && lmp->force->kspace->compute_flag && Info::has_accelerator_feature("GPU", "precision", "double")) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index e10268c0be..98a9a23e40 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -51,7 +51,7 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st "Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n" "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; - const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n" + const char co2_file[] = "# CO2 molecule file. TraPPE model. units = real\n\n" "3 atoms\n2 bonds\n1 angles\n\n" "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n" "Types\n\n1 1\n2 2\n3 2\n\n" @@ -76,20 +76,21 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st static void create_labelmap_files(const std::string &h2o_filename, const std::string &co2_filename) { // create molecule files - const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n" - "Coords\n\n1 1.12456 0.09298 1.27452\n" - "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n" - "Types\n\n1 OW\n2 HO\n3 HO\n\n" - "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n" - "Bonds\n\n1 OW-HO 1 2\n2 OW-HO 1 3\n\n" - "Angles\n\n1 HO-OW-HO 2 1 3\n\n" - "Shake Flags\n\n1 1\n2 1\n3 1\n\n" - "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n" - "Shake Bond Types\n\n1 OW-HO OW-HO HO-OW-HO\n2 OW-HO OW-HO HO-OW-HO\n3 " - "OW-HO OW-HO HO-OW-HO\n\n" - "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" - "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; - const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n" + const char h2o_file[] = + "# Water molecule. SPC/E model. units = real\n\n3 atoms\n2 bonds\n1 angles\n\n" + "Coords\n\n1 1.12456 0.09298 1.27452\n" + "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n" + "Types\n\n1 OW\n2 HO\n3 HO\n\n" + "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n" + "Bonds\n\n1 OW-HO 1 2\n2 OW-HO 1 3\n\n" + "Angles\n\n1 HO-OW-HO 2 1 3\n\n" + "Shake Flags\n\n1 1\n2 1\n3 1\n\n" + "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n" + "Shake Bond Types\n\n1 OW-HO OW-HO HO-OW-HO\n2 OW-HO OW-HO HO-OW-HO\n3 " + "OW-HO OW-HO HO-OW-HO\n\n" + "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" + "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; + const char co2_file[] = "# CO2 molecule file. TraPPE model. units = metal\n\n" "3 atoms\n2 bonds\n1 angles\n\n" "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n" "Types\n\n1 C\n2 O\n3 O\n\n" @@ -111,6 +112,219 @@ static void create_labelmap_files(const std::string &h2o_filename, const std::st } } +static void create_molecule_json(const std::string &h2o_filename, const std::string &co2_filename) +{ + // create molecule files + const char h2o_file[] = + "{\n" + "\"application\": \"LAMMPS\",\n" + "\"format\": \"molecule\",\n" + "\"revision\": 1,\n" + "\"scheme\": \"https://download.lammps.org/json/molecule-schema.json\",\n" + "\"title\": \"Water molecule. SPC/E model\",\n" + "\"types\": {\n" + " \"format\": [\"atom-id\", \"type\"],\n" + " \"data\": [\n" + " [1, 1],\n" + " [2, 2],\n" + " [3, 2],\n" + " ]\n" + "},\n" + "\"coords\": {\n" + " \"format\": [\"atom-id\", \"x\", \"y\", \"z\"],\n" + " \"data\": [\n" + " [1, 1.12456, 0.09298, 1.27452],\n" + " [2, 1.53683, 0.75606, 1.89928],\n" + " [3, 0.49482, 0.56390, 0.65678]\n" + " ]\n" + "},\n" + "\"charges\": {\n" + " \"format\": [\"atom-id\", \"charge\"],\n" + " \"data\": [\n" + " [1, -0.8472],\n" + " [2, 0.4236],\n" + " [3, 0.4236]\n" + " ]\n" + "},\n" + "\"bonds\": {\n" + " \"format\": [\"bond-type\", \"atom1\", \"atom2\"],\n" + " \"data\": [\n" + " [1, 1, 2],\n" + " [1, 1, 3]\n" + " ]\n" + "},\n" + "\"angles\": {\n" + " \"format\": [\"angle-type\", \"atom1\", \"atom2\", \"atom3\"],\n" + " \"data\": [\n" + " [1, 2, 1, 3]\n" + " ]\n" + "}\n"; + + const char co2_file[] = + "{\n" + "\"application\": \"LAMMPS\",\n" + "\"format\": \"molecule\",\n" + "\"revision\": 1,\n" + "\"scheme\": \"https://download.lammps.org/json/molecule-schema.json\",\n" + "\"title\": \"CO2 molecule file. TraPPE model.\",\n" + "\"units\": \"real\",\n" + "\"types\": {\n" + " \"format\": [\"atom-id\", \"type\"],\n" + " \"data\": [\n" + " [1, 1],\n" + " [2, 2],\n" + " [3, 2]\n" + " ]\n" + "},\n" + "\"coords\": {\n" + " \"format\": [\"atom-id\", \"x\", \"y\", \"z\"],\n" + " \"data\": [\n" + " [1, 0.00, 0.0, 0.0],\n" + " [2, -1.16, 0.0, 0.0],\n" + " [3, 1.16, 0.0, 0.0]\n" + " ]\n" + "},\n" + "\"charges\": {\n" + " \"format\": [\"atom-id\", \"charge\"],\n" + " \"data\": [\n" + " [1, 0.7],\n" + " [2, -0.35],\n" + " [3, -0.35]\n" + " ]\n" + "},\n" + "\"bonds\": {\n" + " \"format\": [\"bond-type\", \"atom1\", \"atom2\"],\n" + " \"data\": [\n" + " [1, 1, 2],\n" + " [1, 1, 3]\n" + " ]\n" + "},\n" + "\"angles\": {\n" + " \"format\": [\"angle-type\", \"atom1\", \"atom2\", \"atom3\"],\n" + " \"data\": [\n" + " [1, 2, 1, 3]\n" + " ]\n" + "}\n"; + + FILE *fp = fopen(h2o_filename.c_str(), "w"); + if (fp) { + fputs(h2o_file, fp); + fclose(fp); + } + fp = fopen(co2_filename.c_str(), "w"); + if (fp) { + fputs(co2_file, fp); + fclose(fp); + } +} + +static void create_labelmap_json(const std::string &h2o_filename, const std::string &co2_filename) +{ + // create molecule files + const char h2o_file[] = + "{\n" + "\"application\": \"LAMMPS\",\n" + "\"format\": \"molecule\",\n" + "\"revision\": 1,\n" + "\"scheme\": \"https://download.lammps.org/json/molecule-schema.json\",\n" + "\"title\": \"Water molecule. SPC/E model\",\n" + "\"units\": \"real\",\n" + "\"types\": {\n" + " \"format\": [\"atom-id\", \"type\"],\n" + " \"data\": [\n" + " [\"OW\", 1],\n" + " [\"HO\", 2],\n" + " [\"HO\", 2],\n" + " ]\n" + "},\n" + "\"coords\": {\n" + " \"format\": [\"atom-id\", \"x\", \"y\", \"z\"],\n" + " \"data\": [\n" + " [1, 1.12456, 0.09298, 1.27452],\n" + " [2, 1.53683, 0.75606, 1.89928],\n" + " [3, 0.49482, 0.56390, 0.65678]\n" + " ]\n" + "},\n" + "\"charges\": {\n" + " \"format\": [\"atom-id\", \"charge\"],\n" + " \"data\": [\n" + " [1, -0.8472],\n" + " [2, 0.4236],\n" + " [3, 0.4236]\n" + " ]\n" + "},\n" + "\"bonds\": {\n" + " \"format\": [\"bond-type\", \"atom1\", \"atom2\"],\n" + " \"data\": [\n" + " [\"OW-HO\", 1, 2],\n" + " [\"OW-HO\", 1, 3]\n" + " ]\n" + "},\n" + "\"angles\": {\n" + " \"format\": [\"angle-type\", \"atom1\", \"atom2\", \"atom3\"],\n" + " \"data\": [\n" + " [\"HO-OW-HO\", 2, 1, 3]\n" + " ]\n" + "}\n"; + + const char co2_file[] = + "{\n" + "\"application\": \"LAMMPS\",\n" + "\"format\": \"molecule\",\n" + "\"revision\": 1,\n" + "\"scheme\": \"https://download.lammps.org/json/molecule-schema.json\",\n" + "\"title\": \"CO2 molecule file. TraPPE model.\",\n" + "\"units\": \"metal\",\n" + "\"types\": {\n" + " \"format\": [\"atom-id\", \"type\"],\n" + " \"data\": [\n" + " [\"C\", 1],\n" + " [\"O\", 2],\n" + " [\"O\", 2]\n" + " ]\n" + "},\n" + "\"coords\": {\n" + " \"format\": [\"atom-id\", \"x\", \"y\", \"z\"],\n" + " \"data\": [\n" + " [1, 0.00, 0.0, 0.0],\n" + " [2, -1.16, 0.0, 0.0],\n" + " [3, 1.16, 0.0, 0.0]\n" + " ]\n" + "},\n" + "\"charges\": {\n" + " \"format\": [\"atom-id\", \"charge\"],\n" + " \"data\": [\n" + " [1, 0.7],\n" + " [2, -0.35],\n" + " [3, -0.35]\n" + " ]\n" + "},\n" + "\"bonds\": {\n" + " \"format\": [\"bond-type\", \"atom1\", \"atom2\"],\n" + " \"data\": [\n" + " [\"C=O\", 1, 2],\n" + " [\"C=O\", 1, 3]\n" + " ]\n" + "},\n" + "\"angles\": {\n" + " \"format\": [\"angle-type\", \"atom1\", \"atom2\", \"atom3\"],\n" + " \"data\": [\n" + " [\"O=C=O\", 2, 1, 3]\n" + " ]\n" + "}\n"; + + FILE *fp = fopen(h2o_filename.c_str(), "w"); + if (fp) { + fputs(h2o_file, fp); + fclose(fp); + } + fp = fopen(co2_filename.c_str(), "w"); + if (fp) { + fputs(co2_file, fp); + fclose(fp); + } +} + // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; @@ -120,6 +334,8 @@ protected: { create_molecule_files("moltest.h2o.mol", "moltest.co2.mol"); create_labelmap_files("labelmap.h2o.mol", "labelmap.co2.mol"); + create_molecule_json("moltest.h2o.json", "moltest.co2.json"); + create_labelmap_json("labelmap.h2o.json", "labelmap.co2.json"); } static void TearDownTestSuite() @@ -128,12 +344,17 @@ protected: platform::unlink("moltest.co2.mol"); platform::unlink("labelmap.h2o.mol"); platform::unlink("labelmap.co2.mol"); + platform::unlink("moltest.h2o.json"); + platform::unlink("moltest.co2.json"); + platform::unlink("labelmap.h2o.json"); + platform::unlink("labelmap.co2.json"); } void SetUp() override { testbinary = "MoleculeFileTest"; LAMMPSTest::SetUp(); + command("units real"); ASSERT_NE(lmp, nullptr); } @@ -149,6 +370,17 @@ protected: command(fmt::format("molecule {} {} {}", name, file, args)); platform::unlink(file); } + + void run_json_cmd(const std::string &name, const std::string &args, const std::string &content) + { + std::string file = fmt::format("moltest_{}.json", name); + FILE *fp = fopen(file.c_str(), "w"); + fputs(content.c_str(), fp); + fclose(fp); + + command(fmt::format("molecule {} {} {}", name, file, args)); + platform::unlink(file); + } }; TEST_F(MoleculeFileTest, nofile) @@ -197,6 +429,29 @@ TEST_F(MoleculeFileTest, noatom) platform::unlink("moltest_noatom.mol"); } +TEST_F(MoleculeFileTest, nojson) +{ + TEST_FAILURE( + ".*Molecule template nojson: No types entries in JSON data for molecule.*", + run_json_cmd(test_name, "", + "{\"application\":\"LAMMPS\",\"format\":\"molecule\",\"revision\": 1," + "\"types\":{\"format\": [\"atom-id\",\"type\"],\"data\": [ ]}," + "\"coords\":{\"format\":[\"atom-id\",\"x\",\"y\",\"z\"],\"data\": [ ]}}");); + platform::unlink("moltest_noatom.json"); +} + +TEST_F(MoleculeFileTest, jsonunits) +{ + TEST_FAILURE( + ".*Molecule template jsonunits: Incompatible units in JSON molecule data: current = real, " + "JSON = lj.*", + run_json_cmd(test_name, "", + "{\"application\":\"LAMMPS\",\"units\":\"lj\",\"format\":\"molecule\"," + "\"revision\": 1,\"types\":{\"format\": [\"atom-id\",\"type\"],\"data\": [ ]}," + "\"coords\":{\"format\":[\"atom-id\",\"x\",\"y\",\"z\"],\"data\": [ ]}}");); + platform::unlink("moltest_jsonunits.json"); +} + TEST_F(MoleculeFileTest, empty) { TEST_FAILURE(".*Unexpected end of molecule file.*", run_mol_cmd(test_name, "", "Comment\n\n");); @@ -219,7 +474,20 @@ TEST_F(MoleculeFileTest, minimal) run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*1 atoms.*\n.*0 bonds.*")); +} + +TEST_F(MoleculeFileTest, minjson) +{ + BEGIN_CAPTURE_OUTPUT(); + run_json_cmd( + test_name, "", + "{\"application\":\"LAMMPS\",\"format\":\"molecule\",\"revision\": 1," + "\"types\":{\"format\": [\"atom-id\",\"type\"],\"data\": [[1,1]]}," + "\"coords\":{\"format\":[\"atom-id\",\"x\",\"y\",\"z\"],\"data\": [[1,0.0,0.0,0.0]]}}"); + auto output = END_CAPTURE_OUTPUT(); + ASSERT_THAT(output, ContainsRegex(".*Read molecule template minjson:\n.no title.*\n.*1 molecules.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*1 atoms.*\n.*0 bonds.*")); } TEST_F(MoleculeFileTest, notype) @@ -231,7 +499,7 @@ TEST_F(MoleculeFileTest, notype) run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*1 atoms.*\n.*0 bonds.*")); TEST_FAILURE(".*ERROR: Create_atoms molecule must have atom types.*", command("create_atoms 0 single 0.0 0.0 0.0 mol notype 542465");); } @@ -260,7 +528,7 @@ TEST_F(MoleculeFileTest, twomols) " Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*2 molecules.*\n" - ".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*2 atoms with max type 2.*\n.*0 bonds.*")); ASSERT_EQ(lmp->atom->nmolecule, 1); auto mols = lmp->atom->get_molecule_by_id(test_name); ASSERT_EQ(mols.size(), 1); @@ -307,7 +575,7 @@ TEST_F(MoleculeFileTest, tenmols) auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*10 molecules.*\n" - ".*0 fragments.*\n.*10 atoms with max type 2.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*10 atoms with max type 2.*\n.*0 bonds.*")); ASSERT_EQ(lmp->atom->nmolecule, 1); auto mols = lmp->atom->get_molecule_by_id(test_name); ASSERT_EQ(mols.size(), 1); @@ -327,10 +595,10 @@ TEST_F(MoleculeFileTest, twofiles) ASSERT_THAT( output, ContainsRegex(".*Read molecule template twomols:.*\n.*Water.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n" ".*Read molecule template twomols:.*\n.*CO2.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*1 angles with max type 2.*\n.*0 dihedrals.*")); BEGIN_CAPTURE_OUTPUT(); command("molecule h2o moltest.h2o.mol"); @@ -360,7 +628,7 @@ TEST_F(MoleculeFileTest, labelmap) ASSERT_THAT( output, ContainsRegex(".*Read molecule template h2olabel:.*\n.*Water.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*")); BEGIN_CAPTURE_OUTPUT(); command("molecule co2label labelmap.co2.mol"); @@ -368,7 +636,7 @@ TEST_F(MoleculeFileTest, labelmap) ASSERT_THAT( output, ContainsRegex(".*Read molecule template co2label:.*\n.*CO2.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*1 angles with max type 2.*\n.*0 dihedrals.*")); BEGIN_CAPTURE_OUTPUT(); command("molecule h2onum moltest.h2o.mol"); @@ -382,12 +650,12 @@ TEST_F(MoleculeFileTest, labelmap) ASSERT_THAT( first, ContainsRegex(".*Read molecule template h2onum:.*\n.*Water.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n")); ASSERT_THAT( second, ContainsRegex(".*Read molecule template co2num:.*\n.*CO2.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*1 angles with max type 2.*\n.*0 dihedrals.*")); ASSERT_EQ(lmp->atom->nmolecule, 4); auto mols = lmp->atom->get_molecule_by_id("h2onum"); @@ -433,7 +701,7 @@ TEST_F(MoleculeFileTest, bonds) " 2 2 1 3\n\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*4 atoms.*type.*2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*4 atoms.*type.*2.*\n" ".*2 bonds.*type.*2.*\n.*0 angles.*")); BEGIN_CAPTURE_OUTPUT(); @@ -472,7 +740,7 @@ TEST_F(MoleculeFileTest, dipoles) "Dipoles\n\n1 1.0 0.0 0.0\n2 1.0 1.0 0.0\n\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Dumbbell.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*2 atoms.*type.*2.*\n")); + ".*0 fragments.*\n.*0 bodies.*\n.*2 atoms.*type.*2.*\n")); BEGIN_CAPTURE_OUTPUT(); command("mass * 1.0"); diff --git a/unittest/python/python-cmdwrapper.py b/unittest/python/python-cmdwrapper.py index 50d2092e95..4a7b0b7ada 100644 --- a/unittest/python/python-cmdwrapper.py +++ b/unittest/python/python-cmdwrapper.py @@ -53,7 +53,7 @@ class PythonCmdWrapper(unittest.TestCase): types = [1, 1] - self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) + self.assertEqual(self.lmp.create_atoms(2, atomid=None, atype=types, x=x), 2) self.assertEqual(self.lmp.extract_global("natoms"), 2) pos = self.lmp.numpy.extract_atom("x") self.assertEqual(pos.shape[0], 2) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index 06dcacd412..d58998109e 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -122,7 +122,7 @@ create_atoms 1 single & x = [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.5 ] types = [1, 1] - self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) + self.assertEqual(self.lmp.create_atoms(2, atomid=None, atype=types, x=x), 2) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 2) @@ -167,7 +167,7 @@ create_atoms 1 single & tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -207,7 +207,7 @@ create_atoms 1 single & tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -237,7 +237,7 @@ create_atoms 1 single & tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -276,7 +276,7 @@ create_atoms 1 single & tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -310,7 +310,7 @@ create_atoms 1 single & tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 2, 2, 2] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -378,7 +378,7 @@ create_atoms 1 single & tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -522,7 +522,7 @@ create_atoms 1 single & types = [1, 1] - self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) + self.assertEqual(self.lmp.create_atoms(2, atomid=None, atype=types, x=x), 2) self.lmp.command("variable a atom x*x+y*y+z*z") a = self.lmp.extract_variable("a", "all", LMP_VAR_ATOM) self.assertEqual(a[0], x[0]*x[0]+x[1]*x[1]+x[2]*x[2]) @@ -573,7 +573,7 @@ create_atoms 1 single & ] types = [1, 1] - self.lmp.create_atoms(2, id=None, type=types, x=x) + self.lmp.create_atoms(2, atomid=None, atype=types, x=x) state = { "step": 0, @@ -611,7 +611,7 @@ create_atoms 1 single & 1.5, 1.5, 1.5 ] types = [1, 1] - self.lmp.create_atoms(2, id=None, type=types, x=x) + self.lmp.create_atoms(2, atomid=None, atype=types, x=x) self.assertEqual(self.lmp.last_thermo(), None) self.lmp.command("run 2 post no") diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index be9109b9a3..02cf7f55ed 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -165,7 +165,7 @@ class PythonNumpy(unittest.TestCase): x = [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.5, 1.5, 1.0, 1.0 ] types = [1, 2, 1] ids = [1, 2, 3] - self.assertEqual(self.lmp.create_atoms(3, id=ids, type=types, x=x), 3) + self.assertEqual(self.lmp.create_atoms(3, atomid=ids, atype=types, x=x), 3) self.lmp.command("mass * 2.0") self.lmp.command("pair_style zero 1.1") self.lmp.command("pair_coeff * *") @@ -426,7 +426,7 @@ class PythonNumpy(unittest.TestCase): x = [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.5 ] types = [1, 1] - self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) + self.assertEqual(self.lmp.create_atoms(2, atomid=None, atype=types, x=x), 2) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 2) @@ -471,7 +471,7 @@ class PythonNumpy(unittest.TestCase): tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -510,7 +510,7 @@ class PythonNumpy(unittest.TestCase): tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -544,7 +544,7 @@ class PythonNumpy(unittest.TestCase): tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 2, 2, 2] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -609,7 +609,7 @@ class PythonNumpy(unittest.TestCase): tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -647,7 +647,7 @@ class PythonNumpy(unittest.TestCase): tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -680,7 +680,7 @@ class PythonNumpy(unittest.TestCase): tags = [1, 2, 3, 4, 5, 6, 7] types = [1, 1, 1, 1, 1, 1, 1] - self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + self.assertEqual(self.lmp.create_atoms(7, atomid=tags, atype=types, x=x), 7) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 7) @@ -733,7 +733,7 @@ class PythonNumpy(unittest.TestCase): types = [1, 1] - self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) + self.assertEqual(self.lmp.create_atoms(2, atomid=None, atype=types, x=x), 2) self.lmp.command("variable a atom x*x+y*y+z*z") a = self.lmp.numpy.extract_variable("a", "all", LMP_VAR_ATOM) self.assertIs(type(a), numpy.ndarray) diff --git a/unittest/python/python-pylammps.py b/unittest/python/python-pylammps.py index 3a7f0dc9cf..d4f7e8b2a3 100644 --- a/unittest/python/python-pylammps.py +++ b/unittest/python/python-pylammps.py @@ -53,7 +53,7 @@ class PythonPyLammps(unittest.TestCase): types = [1, 1] - self.assertEqual(self.pylmp.lmp.create_atoms(2, id=None, type=types, x=x), 2) + self.assertEqual(self.pylmp.lmp.create_atoms(2, atomid=None, atype=types, x=x), 2) self.assertEqual(self.pylmp.system.natoms, 2) self.assertEqual(len(self.pylmp.atoms), 2) numpy.testing.assert_array_equal(self.pylmp.atoms[0].position, tuple(x[0:3]))