Merge pull request #3687 from akohlmey/collected-small-changes
Collected small changes and fixes
This commit is contained in:
Axel Kohlmeyer
@ -841,8 +841,7 @@ if(BUILD_SHARED_LIBS)
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set(LIBLAMMPS_SHARED_BINARY ${MY_BUILD_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
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if(Python_EXECUTABLE)
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add_custom_target(
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install-python ${CMAKE_COMMAND} -E remove_directory build
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COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps
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install-python ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps
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-l ${LIBLAMMPS_SHARED_BINARY} -w ${MY_BUILD_DIR}
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COMMENT "Installing LAMMPS Python module")
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else()
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@ -177,8 +177,6 @@ if(GPU_API STREQUAL "CUDA")
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target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
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endif()
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target_link_libraries(lammps PRIVATE gpu)
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add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
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target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
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target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
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@ -251,12 +249,12 @@ elseif(GPU_API STREQUAL "OPENCL")
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else()
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target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
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endif()
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target_link_libraries(lammps PRIVATE gpu)
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add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
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target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
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target_link_libraries(ocl_get_devices PRIVATE OpenCL::OpenCL)
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add_dependencies(ocl_get_devices OpenCL::OpenCL)
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elseif(GPU_API STREQUAL "HIP")
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if(NOT DEFINED HIP_PATH)
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if(NOT DEFINED ENV{HIP_PATH})
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@ -475,10 +473,14 @@ elseif(GPU_API STREQUAL "HIP")
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target_include_directories(hip_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
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target_link_libraries(hip_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
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endif()
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target_link_libraries(lammps PRIVATE gpu)
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endif()
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if(BUILD_OMP)
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find_package(OpenMP COMPONENTS CXX REQUIRED)
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target_link_libraries(gpu PRIVATE OpenMP::OpenMP_CXX)
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endif()
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target_link_libraries(lammps PRIVATE gpu)
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set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
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# detect styles which have a GPU version
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RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
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@ -7,8 +7,8 @@ else()
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endif()
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option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
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if(DOWNLOAD_MSCG)
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set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz" CACHE STRING "URL for MSCG tarball")
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set(MSCG_MD5 "8c45e269ee13f60b303edd7823866a91" CACHE STRING "MD5 checksum of MSCG tarball")
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set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/491270a73539e3f6951e76f7dbe84e258b3ebb45.tar.gz" CACHE STRING "URL for MSCG tarball")
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set(MSCG_MD5 "7ea50748fba5c3a372e0266bd31d2f11" CACHE STRING "MD5 checksum of MSCG tarball")
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mark_as_advanced(MSCG_URL)
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mark_as_advanced(MSCG_MD5)
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@ -54,8 +54,8 @@ if(DOWNLOAD_PLUMED)
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set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}")
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endif()
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set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.1/plumed-src-2.8.1.tgz" CACHE STRING "URL for PLUMED tarball")
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set(PLUMED_MD5 "6bfe72ebdae63dc38a9ca27d9b0e08f8" CACHE STRING "MD5 checksum of PLUMED tarball")
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set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.2/plumed-src-2.8.2.tgz" CACHE STRING "URL for PLUMED tarball")
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set(PLUMED_MD5 "599092b6a0aa6fff992612537ad98994" CACHE STRING "MD5 checksum of PLUMED tarball")
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mark_as_advanced(PLUMED_URL)
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mark_as_advanced(PLUMED_MD5)
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@ -123,7 +123,7 @@ request is merged. The template for pull requests includes a header
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where connections between pull requests and issues can be listed, and
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thus where this comment should be placed.
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## Milestones and Release Planning
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## Release Planning
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LAMMPS uses a continuous release development model with incremental
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changes, i.e. significant effort is made -- including automated pre-merge
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@ -132,24 +132,28 @@ broken. These tests are run after every update to a pull request. More
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extensive and time-consuming tests (including regression testing) are
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performed after code is merged to the "develop" branch. There are feature
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releases of LAMMPS made about every 4-6 weeks at a point, when the LAMMPS
|
||||
developers feel, that a sufficient number of changes has been included
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||||
developers feel, that a sufficient number of changes have been included
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||||
and all post-merge testing has been successful. These feature releases are
|
||||
marked with a `patch_<version date>` tag and the "release" branch
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follows only these versions with fast-forward merges. While "develop" may
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||||
be temporarily broken through issues only detected by the post-merge tests,
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||||
The "release" branch is always supposed to be of production quality.
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||||
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||||
About once each year, there is a "stable" release of LAMMPS.
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||||
These have seen additional, manual testing and review of
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||||
results from testing with instrumented code and static code analysis.
|
||||
Also, the last few feature releases before a stable release are "release
|
||||
candidate" versions which only contain bug fixes, feature additions to
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||||
peripheral functionality, and documentation updates. In between stable
|
||||
releases, bug fixes and infrastructure updates are back-ported from the
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||||
"develop" branch to the "maintenance" branch and occasionally merged
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||||
into "stable" and published as update releases.
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||||
About once each year, there is a "stable" release of LAMMPS. These have
|
||||
seen additional, manual testing and review of results from testing with
|
||||
instrumented code and static code analysis. Also, the last few feature
|
||||
releases before a stable release are "release candidate" versions which
|
||||
only contain bug fixes, feature additions to peripheral functionality,
|
||||
and documentation updates. In between stable releases, bug fixes and
|
||||
infrastructure updates are back-ported from the "develop" branch to the
|
||||
"maintenance" branch and occasionally merged into "stable" and published
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as update releases.
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## Project Management
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||||
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For release planning and the information of code contributors, issues
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||||
and pull requests being actively worked on are assigned a "milestone",
|
||||
which corresponds to the next stable release or the stable release after
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||||
that, with a tentative release date.
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||||
and pull requests are being managed with GitHub Project Boards. There
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||||
are currently three boards: LAMMPS Feature Requests, LAMMPS Bug Reports,
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||||
and LAMMPS Pull Requests. Each board is organized in columns where
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submissions are categorized. Within each column the entries are
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||||
(manually) sorted according their priority.
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||||
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@ -181,6 +181,9 @@ way no local OpenCL development headers or library needs to be present and only
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OpenCL compatible drivers need to be installed to use OpenCL. If this is not
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desired, you can set :code:`USE_STATIC_OPENCL_LOADER` to :code:`no`.
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The GPU library has some multi-thread support using OpenMP. If LAMMPS is built
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with ``-D BUILD_OMP=on`` this will also be enabled.
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If you are compiling with HIP, note that before running CMake you will have to
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set appropriate environment variables. Some variables such as
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:code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc`
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@ -278,6 +281,9 @@ To support the CUDA multiprocessor server you can set the define
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the CUDA performance primitives and thus set the variable ``CUDPP_OPT``
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to empty.
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The GPU library has some multi-thread support using OpenMP. You need to add
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the compiler flag that enables OpenMP to the ``CUDR_OPTS`` Makefile variable.
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If the library build is successful, 3 files should be created:
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``lib/gpu/libgpu.a``\ , ``lib/gpu/nvc_get_devices``\ , and
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``lib/gpu/Makefile.lammps``\ . The latter has settings that enable LAMMPS
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@ -172,7 +172,7 @@ Pre-built EPEL Linux executable
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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||||
Pre-built LAMMPS (and KIM) packages for stable releases are available
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in the `Extra Packages for Enterprise Linux (EPEL) repository <https://fedoraproject.org/wiki/EPEL>`_
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in the `Extra Packages for Enterprise Linux (EPEL) repository <https://docs.fedoraproject.org/en-US/epel/>`_
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for use with Red Hat Enterprise Linux (RHEL) or CentOS version 7.x
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and compatible Linux distributions. Names of packages, executable,
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||||
and content are the same as described above for Fedora Linux.
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@ -20,16 +20,16 @@ parent GranSubMod class, several types of sub-model classes are derived:
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* GranSubModTwisting: twisting friction sub-model
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* GranSubModHeat: heat conduction sub-model
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For each type of sub-model, more classes are further derived, each describing
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a specific implementation. For instance, from the GranSubModNormal class the
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For each type of sub-model, more classes are further derived, each describing a
|
||||
specific implementation. For instance, from the GranSubModNormal class the
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GranSubModNormalHooke, GranSubModNormalHertz, and GranSubModNormalJKR classes
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are derived which calculate Hookean, Hertzian, or JKR normal forces, respectively.
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This modular structure simplifies the addition of new granular contact models as
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as one onlyneeds to create a new GranSubMod class without having to modify the more
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complex PairGranular, FixGranWall, and GranularModel classes. Most GranSubMod methods
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are also already defined by the parent classes so new contact models typically only
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require edits to a few relevant methods (e.g. methods that define coefficients and
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calculate forces).
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are derived which calculate Hookean, Hertzian, or JKR normal forces,
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respectively. This modular structure simplifies the addition of new granular
|
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contact models as as one only needs to create a new GranSubMod class without
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having to modify the more complex PairGranular, FixGranWall, and GranularModel
|
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classes. Most GranSubMod methods are also already defined by the parent classes
|
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so new contact models typically only require edits to a few relevant methods
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(e.g. methods that define coefficients and calculate forces).
|
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Each GranSubMod class has a pointer to both the LAMMPS class and the GranularModel
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class which owns it, ``lmp`` and ``gm``, respectively. The GranularModel class
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@ -1,5 +1,6 @@
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Sphinx<6.0.0
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Sphinx < 7.0.0
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sphinxcontrib-spelling
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||||
sphinxcontrib-jquery >=3.0.0
|
||||
git+https://github.com/akohlmey/sphinx-fortran@parallel-read
|
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sphinx_tabs
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breathe
|
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@ -47,6 +47,7 @@ extensions = [
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'sphinx.ext.mathjax',
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'sphinx.ext.imgmath',
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||||
'sphinx.ext.autodoc',
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'sphinxcontrib.jquery',
|
||||
'sphinxfortran.fortran_domain',
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'sphinx_tabs.tabs',
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'table_from_list',
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@ -1,493 +0,0 @@
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LAMMPS (15 Sep 2022)
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# pouring spheres into container box
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units lj
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atom_style sphere
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boundary f f f
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dimension 3
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comm_modify vel yes
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region box block -10 10 -10 10 -10 10 units box
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create_box 2 box
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Created orthogonal box = (-10 -10 -10) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
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pair_coeff * * gran/hooke
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region container block -6 6 -6 6 -6 6 units box
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fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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||||
fix 2 all nve/sphere
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fix 3 all gravity 1.0 vector 0 0 -1
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region slab block -2 2 -2 2 -2 2 units box
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fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
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Particle insertion: 48 every 566 steps, 100 by step 1133
|
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timestep 0.005
|
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|
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compute 1 all temp
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compute_modify 1 dynamic/dof yes
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|
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compute 2 all temp/sphere
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compute_modify 2 dynamic/dof yes
|
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|
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thermo 100
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thermo_style custom step atoms temp c_1 c_2 press
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thermo_modify lost ignore
|
||||
compute_modify thermo_temp dynamic/dof yes
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|
||||
#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
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#dump_modify 2 pad 5
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
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master list distance cutoff = 1.3
|
||||
ghost atom cutoff = 1.3
|
||||
binsize = 0.65, bins = 31 31 31
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke, perpetual
|
||||
attributes: half, newton on, size
|
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pair build: half/size/bin/newton
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stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
0 0 0 0 0 0
|
||||
WARNING: Less insertions than requested (../fix_pour.cpp:681)
|
||||
100 30 0.803783 0.803783 0.39507978 0.0029137134
|
||||
200 30 1.1967995 1.1967995 0.5882574 0.0043383984
|
||||
300 30 1.2814686 1.2814686 0.62987441 0.0046453238
|
||||
400 30 0.82331082 0.82331082 0.41173176 0.0029845017
|
||||
500 30 0.7708462 0.7708462 0.38777784 0.0043831147
|
||||
WARNING: Less insertions than requested (../fix_pour.cpp:681)
|
||||
600 64 0.51564897 0.51564897 0.26631577 0.0040059368
|
||||
700 64 0.57239348 0.57239348 0.29566901 0.0045075987
|
||||
800 64 0.61837087 0.61837087 0.32195387 0.0048123564
|
||||
900 64 0.53061888 0.53061888 0.28564763 0.0055906552
|
||||
1000 64 0.496299 0.496299 0.26801572 0.0061169128
|
||||
1100 64 0.46068308 0.46068308 0.24699057 0.0055717699
|
||||
WARNING: Less insertions than requested (../fix_pour.cpp:681)
|
||||
1200 99 0.39206225 0.39206225 0.21356546 0.0066294211
|
||||
1300 99 0.38624966 0.38624966 0.21345854 0.0049051051
|
||||
1400 99 0.35615284 0.35615284 0.19785725 0.0046170772
|
||||
1500 99 0.31486693 0.31486693 0.17429055 0.0064903432
|
||||
1600 99 0.26369001 0.26369001 0.15095266 0.0045226847
|
||||
1700 100 0.1925923 0.1925923 0.11308104 0.007362313
|
||||
1800 100 0.13724978 0.13724978 0.083276845 0.0058136373
|
||||
1900 100 0.077212636 0.077212636 0.053159386 0.0016509598
|
||||
2000 100 0.065294031 0.065294031 0.04372752 0.0020346467
|
||||
2100 100 0.057431398 0.057431398 0.037977068 0.0012681098
|
||||
2200 100 0.059093045 0.059093045 0.037435193 0.00096610799
|
||||
2300 100 0.03422338 0.03422338 0.025491304 0.00069886052
|
||||
2400 100 0.020558284 0.020558284 0.016163009 0.0017260663
|
||||
2500 100 0.015339709 0.015339709 0.012329236 0.00041308031
|
||||
2600 100 0.012891354 0.012891354 0.009766054 0.00030356722
|
||||
2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051
|
||||
2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767
|
||||
2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388
|
||||
3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599
|
||||
3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771
|
||||
3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014
|
||||
3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317
|
||||
3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05
|
||||
3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522
|
||||
3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05
|
||||
3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05
|
||||
3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05
|
||||
3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05
|
||||
4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06
|
||||
4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05
|
||||
4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06
|
||||
4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06
|
||||
4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05
|
||||
4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05
|
||||
4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05
|
||||
4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05
|
||||
4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05
|
||||
4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05
|
||||
5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05
|
||||
Loop time of 0.078687 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 27450544.413 tau/day, 63542.927 timesteps/s, 6.354 Matom-step/s
|
||||
80.5% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0084151 | 0.0084151 | 0.0084151 | 0.0 | 10.69
|
||||
Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 16.18
|
||||
Comm | 0.0056143 | 0.0056143 | 0.0056143 | 0.0 | 7.14
|
||||
Output | 0.00051411 | 0.00051411 | 0.00051411 | 0.0 | 0.65
|
||||
Modify | 0.041412 | 0.041412 | 0.041412 | 0.0 | 52.63
|
||||
Other | | 0.01 | | | 12.71
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 164 ave 164 max 164 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 164
|
||||
Ave neighs/atom = 1.64
|
||||
Neighbor list builds = 281
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-5000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric 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 = 1.3
|
||||
ghost atom cutoff = 1.3
|
||||
binsize = 0.65, bins = 31 31 31
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke, perpetual
|
||||
attributes: half, newton on, size
|
||||
pair build: half/size/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05
|
||||
5100 100 0.54537023 0.54537023 0.30042175 0.0087427352
|
||||
5200 100 0.57210852 0.57210852 0.3192468 0.0098134067
|
||||
5300 100 0.7168108 0.7168108 0.38577893 0.011004584
|
||||
5400 100 0.78895524 0.78895524 0.41889428 0.013555713
|
||||
5500 100 0.87797874 0.87797874 0.45689223 0.01565356
|
||||
5600 100 0.95424379 0.95424379 0.48830429 0.014707858
|
||||
5700 100 1.0046012 1.0046012 0.51054927 0.01469179
|
||||
5800 100 1.0371453 1.0371453 0.5262568 0.015576788
|
||||
5900 100 1.0545743 1.0545743 0.5361173 0.01589889
|
||||
6000 100 1.0932949 1.0932949 0.55402214 0.017484573
|
||||
6100 100 1.1148364 1.1148364 0.56241126 0.01721788
|
||||
6200 100 1.1315267 1.1315267 0.57050887 0.017961246
|
||||
6300 100 1.1506124 1.1506124 0.58009471 0.017159062
|
||||
6400 100 1.1663328 1.1663328 0.5876586 0.017935311
|
||||
6500 100 1.1821086 1.1821086 0.59595162 0.018005316
|
||||
6600 100 1.2039397 1.2039397 0.60567524 0.021604669
|
||||
6700 100 1.2269911 1.2269911 0.61770224 0.018907995
|
||||
6800 100 1.2447035 1.2447035 0.6257652 0.02053766
|
||||
6900 100 1.2625323 1.2625323 0.63486698 0.020106134
|
||||
7000 100 1.2617127 1.2617127 0.63318163 0.019670429
|
||||
7100 100 1.260715 1.260715 0.63311254 0.019810631
|
||||
7200 100 1.2790404 1.2790404 0.64079001 0.020218903
|
||||
7300 100 1.2760228 1.2760228 0.6395331 0.021749906
|
||||
7400 100 1.2799658 1.2799658 0.64139084 0.020472922
|
||||
7500 100 1.2846473 1.2846473 0.64343085 0.020610025
|
||||
7600 100 1.2883965 1.2883965 0.64491873 0.02074884
|
||||
7700 100 1.2926891 1.2926891 0.64684545 0.020599654
|
||||
7800 100 1.3032201 1.3032201 0.65119455 0.02183405
|
||||
7900 100 1.3025628 1.3025628 0.65068661 0.021248589
|
||||
8000 100 1.3052302 1.3052302 0.65208602 0.021399549
|
||||
8100 100 1.3069867 1.3069867 0.65304849 0.021254794
|
||||
8200 100 1.3092024 1.3092024 0.6543837 0.021220909
|
||||
8300 100 1.3101468 1.3101468 0.65519741 0.021328361
|
||||
8400 100 1.3116005 1.3116005 0.65545253 0.021493555
|
||||
8500 100 1.3153616 1.3153616 0.65731542 0.021433279
|
||||
8600 100 1.3164556 1.3164556 0.65791227 0.021531213
|
||||
8700 100 1.3187245 1.3187245 0.65915974 0.02170181
|
||||
8800 100 1.3215981 1.3215981 0.66036644 0.022358849
|
||||
8900 100 1.3206845 1.3206845 0.65984651 0.021901337
|
||||
9000 100 1.3213046 1.3213046 0.66020378 0.021876353
|
||||
9100 100 1.3225084 1.3225084 0.66088847 0.021811098
|
||||
9200 100 1.3240309 1.3240309 0.66180646 0.021768929
|
||||
9300 100 1.325458 1.325458 0.66280401 0.02165852
|
||||
9400 100 1.3322968 1.3322968 0.66615126 0.022139018
|
||||
9500 100 1.3416035 1.3416035 0.67030794 0.022243129
|
||||
9600 100 1.3353326 1.3353326 0.66692811 0.022622122
|
||||
9700 100 1.336265 1.336265 0.66727395 0.022171165
|
||||
9800 100 1.3344531 1.3344531 0.66634538 0.022025131
|
||||
9900 100 1.3337098 1.3337098 0.66601721 0.022111706
|
||||
10000 100 1.3335539 1.3335539 0.66597627 0.022133817
|
||||
Loop time of 0.235008 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 9191156.994 tau/day, 21275.826 timesteps/s, 2.128 Matom-step/s
|
||||
94.1% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.029846 | 0.029846 | 0.029846 | 0.0 | 12.70
|
||||
Neigh | 0.030211 | 0.030211 | 0.030211 | 0.0 | 12.86
|
||||
Comm | 0.005731 | 0.005731 | 0.005731 | 0.0 | 2.44
|
||||
Output | 0.00051873 | 0.00051873 | 0.00051873 | 0.0 | 0.22
|
||||
Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 67.36
|
||||
Other | | 0.01041 | | | 4.43
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 186 ave 186 max 186 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 186
|
||||
Ave neighs/atom = 1.86
|
||||
Neighbor list builds = 626
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
10000 100 1.3335539 1.3335539 0.66597627 0.022207076
|
||||
10100 100 0.29976134 0.29976134 0.1752962 0.0091355801
|
||||
10200 100 0.1548002 0.1548002 0.1005356 0.0062509071
|
||||
10300 100 0.082468613 0.082468613 0.066729575 0.0017315098
|
||||
10400 100 0.06731284 0.06731284 0.056685383 0.0011965765
|
||||
10500 100 0.050167538 0.050167538 0.042388389 0.0010830279
|
||||
10600 100 0.041091371 0.041091371 0.034743534 0.00092984522
|
||||
10700 100 0.033199041 0.033199041 0.027954031 0.0018451338
|
||||
10800 100 0.027880411 0.027880411 0.024437224 0.0013039536
|
||||
10900 100 0.024634597 0.024634597 0.021815184 0.00030935286
|
||||
11000 100 0.020741105 0.020741105 0.018754221 0.0006306901
|
||||
11100 100 0.017210914 0.017210914 0.015842306 0.00075930229
|
||||
11200 100 0.01254319 0.01254319 0.012145795 0.00047388541
|
||||
11300 100 0.010032468 0.010032468 0.0095918697 0.0014677116
|
||||
11400 100 0.0081538458 0.0081538458 0.0080985914 0.00032485316
|
||||
11500 100 0.0072918155 0.0072918155 0.0070156789 0.00023642827
|
||||
11600 100 0.0070136586 0.0070136586 0.0067263114 7.8490444e-05
|
||||
11700 100 0.0061722946 0.0061722946 0.0058832419 0.00013450793
|
||||
11800 100 0.0052444487 0.0052444487 0.0049294304 8.6973121e-05
|
||||
11900 100 0.0048212279 0.0048212279 0.0045261412 0.00010458031
|
||||
12000 100 0.0046782797 0.0046782797 0.0044011937 0.00018881094
|
||||
12100 100 0.0042066617 0.0042066617 0.0040330976 0.00015507521
|
||||
12200 100 0.0038529032 0.0038529032 0.003664712 1.1476621e-05
|
||||
12300 100 0.0033203238 0.0033203238 0.0032404054 0.00027622191
|
||||
12400 100 0.003113731 0.003113731 0.0030491123 3.8532421e-05
|
||||
12500 100 0.0029925149 0.0029925149 0.0029415075 4.2673261e-05
|
||||
12600 100 0.0028383323 0.0028383323 0.0027902992 9.328552e-05
|
||||
12700 100 0.0026386104 0.0026386104 0.0026095714 7.7740986e-05
|
||||
12800 100 0.0023509873 0.0023509873 0.0023518594 3.1944764e-05
|
||||
12900 100 0.0022296104 0.0022296104 0.0022030693 4.5393502e-05
|
||||
13000 100 0.0021991358 0.0021991358 0.0021560478 0.0001221212
|
||||
13100 100 0.0021011001 0.0021011001 0.0020752855 2.4605107e-05
|
||||
13200 100 0.002004495 0.002004495 0.0020040212 2.4805625e-05
|
||||
13300 100 0.0018394135 0.0018394135 0.0018288384 6.2227066e-05
|
||||
13400 100 0.0016314086 0.0016314086 0.0016058102 0.00010372886
|
||||
13500 100 0.0015042857 0.0015042857 0.0014660263 0.00020805178
|
||||
13600 100 0.0013584764 0.0013584764 0.0013177418 5.1603333e-05
|
||||
13700 100 0.0012407449 0.0012407449 0.0011902637 8.87401e-05
|
||||
13800 100 0.0011673364 0.0011673364 0.0011324247 2.3668551e-05
|
||||
13900 100 0.0011429204 0.0011429204 0.0011072347 1.414364e-05
|
||||
14000 100 0.001087543 0.001087543 0.0010616439 3.0874865e-05
|
||||
14100 100 0.00098839393 0.00098839393 0.00096445684 6.5331515e-05
|
||||
14200 100 0.00095139076 0.00095139076 0.00093658993 2.5649208e-05
|
||||
14300 100 0.00089532494 0.00089532494 0.00082626435 2.6200482e-05
|
||||
14400 100 0.00077973015 0.00077973015 0.00070733785 2.29298e-05
|
||||
14500 100 0.00068559117 0.00068559117 0.00062297009 8.4841907e-06
|
||||
14600 100 0.00059199698 0.00059199698 0.00052453148 1.2737231e-05
|
||||
14700 100 0.00055052378 0.00055052378 0.00048459372 1.3028328e-05
|
||||
14800 100 0.00049397913 0.00049397913 0.00044094284 6.1129918e-06
|
||||
14900 100 0.00048082746 0.00048082746 0.00043128724 3.7301936e-06
|
||||
15000 100 0.00046847825 0.00046847825 0.00041484245 5.7974184e-06
|
||||
Loop time of 0.0802044 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 26931180.398 tau/day, 62340.695 timesteps/s, 6.234 Matom-step/s
|
||||
82.1% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0080809 | 0.0080809 | 0.0080809 | 0.0 | 10.08
|
||||
Neigh | 0.0048815 | 0.0048815 | 0.0048815 | 0.0 | 6.09
|
||||
Comm | 0.0055605 | 0.0055605 | 0.0055605 | 0.0 | 6.93
|
||||
Output | 0.00050386 | 0.00050386 | 0.00050386 | 0.0 | 0.63
|
||||
Modify | 0.051104 | 0.051104 | 0.051104 | 0.0 | 63.72
|
||||
Other | | 0.01007 | | | 12.56
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 157 ave 157 max 157 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 157
|
||||
Ave neighs/atom = 1.57
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-15000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
15000 100 0.00046847825 0.00046847825 0.00041484245 5.7974184e-06
|
||||
15100 100 0.96677694 0.96677694 0.64420785 0.01431184
|
||||
15200 100 1.0659255 1.0659255 0.69293741 0.013240486
|
||||
15300 100 1.1647631 1.1647631 0.75191941 0.014622673
|
||||
15400 100 1.3411593 1.3411593 0.85696383 0.02561549
|
||||
15500 100 1.6033758 1.6033758 0.99094919 0.026221789
|
||||
15600 100 1.7889645 1.7889645 1.075315 0.024116301
|
||||
15700 100 1.8077023 1.8077023 1.0842652 0.031781756
|
||||
15800 100 2.0252655 2.0252655 1.1517407 0.037201818
|
||||
15900 100 2.1479427 2.1479427 1.2061238 0.027668435
|
||||
16000 100 2.1788838 2.1788838 1.2205599 0.029114273
|
||||
16100 100 2.3257431 2.3257431 1.2921157 0.035663063
|
||||
16200 100 2.3885449 2.3885449 1.3282237 0.032255517
|
||||
16300 100 2.3670966 2.3670966 1.3091694 0.029579008
|
||||
16400 100 2.5097781 2.5097781 1.3712036 0.034579196
|
||||
16500 100 2.6440883 2.6440883 1.4440043 0.03347813
|
||||
16600 100 2.7230084 2.7230084 1.481565 0.036660339
|
||||
16700 100 2.8246108 2.8246108 1.5298387 0.035623641
|
||||
16800 100 3.0338694 3.0338694 1.6333504 0.038818594
|
||||
16900 100 3.1219584 3.1219584 1.6790766 0.043444123
|
||||
17000 100 3.4103817 3.4103817 1.8222668 0.044524654
|
||||
17100 100 3.3869069 3.3869069 1.8170743 0.050670801
|
||||
17200 100 3.4220314 3.4220314 1.8312364 0.045956123
|
||||
17300 100 3.396894 3.396894 1.8158291 0.050420297
|
||||
17400 100 3.4508224 3.4508224 1.8429996 0.049923733
|
||||
17500 100 3.5039601 3.5039601 1.8822352 0.051047713
|
||||
17600 100 3.3743905 3.3743905 1.8380347 0.047922214
|
||||
17700 100 3.3729709 3.3729709 1.8224123 0.04758126
|
||||
17800 100 3.3237798 3.3237798 1.7962316 0.045427975
|
||||
17900 100 3.2441052 3.2441052 1.7782748 0.044651231
|
||||
18000 100 3.1169205 3.1169205 1.704639 0.047440495
|
||||
18100 100 3.1704608 3.1704608 1.7326375 0.045656546
|
||||
18200 100 3.1113438 3.1113438 1.7002232 0.041619255
|
||||
18300 100 3.2506111 3.2506111 1.7693075 0.048028527
|
||||
18400 100 3.3840681 3.3840681 1.8370672 0.04443243
|
||||
18500 100 3.4822823 3.4822823 1.9125273 0.043687118
|
||||
18600 100 3.5214372 3.5214372 1.9364829 0.049798605
|
||||
18700 100 3.5439229 3.5439229 1.9441301 0.046240266
|
||||
18800 100 3.6046761 3.6046761 1.9791448 0.054369382
|
||||
18900 100 3.8598403 3.8598403 2.0999449 0.049863074
|
||||
19000 100 3.8606461 3.8606461 2.0885493 0.050269245
|
||||
19100 100 4.076627 4.076627 2.2025766 0.058050893
|
||||
19200 100 3.8280814 3.8280814 2.0749884 0.05730905
|
||||
19300 100 3.8211633 3.8211633 2.0759453 0.05145071
|
||||
19400 100 3.7726284 3.7726284 2.0466555 0.053566404
|
||||
19500 100 3.7468403 3.7468403 2.03218 0.048422025
|
||||
19600 100 3.6408955 3.6408955 1.9873843 0.046565134
|
||||
19700 100 3.6454187 3.6454187 2.0042204 0.049299897
|
||||
19800 100 3.5165071 3.5165071 1.937379 0.046319859
|
||||
19900 100 3.4670702 3.4670702 1.9140316 0.045650114
|
||||
20000 100 3.6114294 3.6114294 1.9798674 0.05431148
|
||||
Loop time of 0.203164 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 10631806.993 tau/day, 24610.664 timesteps/s, 2.461 Matom-step/s
|
||||
92.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.01242 | 0.01242 | 0.01242 | 0.0 | 6.11
|
||||
Neigh | 0.044478 | 0.044478 | 0.044478 | 0.0 | 21.89
|
||||
Comm | 0.0057766 | 0.0057766 | 0.0057766 | 0.0 | 2.84
|
||||
Output | 0.00051702 | 0.00051702 | 0.00051702 | 0.0 | 0.25
|
||||
Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 63.61
|
||||
Other | | 0.01074 | | | 5.29
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 142 ave 142 max 142 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 142
|
||||
Ave neighs/atom = 1.42
|
||||
Neighbor list builds = 909
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
20000 100 3.6114294 3.6114294 1.9798674 0.053887263
|
||||
20100 100 1.0907336 1.0907336 0.69799767 0.013925984
|
||||
20200 100 0.92304387 0.92304387 0.59520318 0.012377709
|
||||
20300 100 0.84004201 0.84004201 0.55081472 0.012108246
|
||||
20400 100 0.89491209 0.89491209 0.56269969 0.01221427
|
||||
20500 100 0.92011482 0.92011482 0.56971815 0.011353588
|
||||
20600 100 0.95722998 0.95722998 0.58038747 0.01185569
|
||||
20700 100 0.92635786 0.92635786 0.55373959 0.011953734
|
||||
20800 100 0.93088162 0.93088162 0.55094813 0.012887472
|
||||
20900 100 0.97288373 0.97288373 0.56309599 0.013731021
|
||||
21000 100 0.63378762 0.63378762 0.3779177 0.010114787
|
||||
21100 100 0.34618473 0.34618473 0.21652381 0.0070717708
|
||||
21200 100 0.18660008 0.18660008 0.1302051 0.006504227
|
||||
21300 100 0.13917709 0.13917709 0.09667499 0.0032593765
|
||||
21400 100 0.11627047 0.11627047 0.080272858 0.0028891045
|
||||
21500 100 0.086269781 0.086269781 0.064184981 0.0019374959
|
||||
21600 100 0.08052393 0.08052393 0.059561101 0.001214522
|
||||
21700 100 0.036026032 0.036026032 0.030243348 0.001199233
|
||||
21800 100 0.02392645 0.02392645 0.022284244 0.00060060634
|
||||
21900 100 0.016991266 0.016991266 0.017366625 0.00065672411
|
||||
22000 100 0.016974877 0.016974877 0.016399245 0.0005903103
|
||||
22100 100 0.015491818 0.015491818 0.014806105 0.00051181051
|
||||
22200 100 0.011908698 0.011908698 0.011206673 0.00099478656
|
||||
22300 100 0.010002714 0.010002714 0.0093749794 0.00028214624
|
||||
22400 100 0.0081652616 0.0081652616 0.0079594664 0.00026841276
|
||||
22500 100 0.0067602843 0.0067602843 0.0067498831 0.00019472612
|
||||
22600 100 0.0061024058 0.0061024058 0.0062958451 0.00016615781
|
||||
22700 100 0.005331422 0.005331422 0.0056152366 0.00021543475
|
||||
22800 100 0.0040796708 0.0040796708 0.004140932 0.00024397062
|
||||
22900 100 0.0042042089 0.0042042089 0.0040406804 0.00015880055
|
||||
23000 100 0.0056083872 0.0056083872 0.0046056699 0.00029203396
|
||||
23100 100 0.0035006398 0.0035006398 0.003343101 0.00010571574
|
||||
23200 100 0.0032402473 0.0032402473 0.003122476 0.00012784403
|
||||
23300 100 0.0030100724 0.0030100724 0.0029649423 8.5613724e-05
|
||||
23400 100 0.002746305 0.002746305 0.0027519317 9.6521844e-05
|
||||
23500 100 0.0028543876 0.0028543876 0.002842845 0.00012566665
|
||||
23600 100 0.0036979234 0.0036979234 0.0032448309 8.6321879e-05
|
||||
23700 100 0.0030503565 0.0030503565 0.0027392305 5.9716835e-05
|
||||
23800 100 0.0021564041 0.0021564041 0.0022097768 0.00028317769
|
||||
23900 100 0.0018905956 0.0018905956 0.0020002233 4.5205733e-05
|
||||
24000 100 0.0015705513 0.0015705513 0.0017262538 0.00026550225
|
||||
24100 100 0.0013341334 0.0013341334 0.0015663921 4.8307183e-05
|
||||
24200 100 0.0012426828 0.0012426828 0.0014960127 5.5195907e-05
|
||||
24300 100 0.0011933799 0.0011933799 0.0014508697 5.2781568e-05
|
||||
24400 100 0.0010126015 0.0010126015 0.0012821281 0.00011096457
|
||||
24500 100 0.00094102576 0.00094102576 0.0012265703 3.3454252e-05
|
||||
24600 100 0.00092243997 0.00092243997 0.0011970533 3.7288789e-05
|
||||
24700 100 0.00080565605 0.00080565605 0.0010864406 0.00015797228
|
||||
24800 100 0.00075303124 0.00075303124 0.0010103671 5.4727635e-05
|
||||
24900 100 0.00074808599 0.00074808599 0.0010053951 8.6607732e-05
|
||||
25000 100 0.00071720457 0.00071720457 0.00096622937 0.00015861964
|
||||
Loop time of 0.0845534 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 25545994.179 tau/day, 59134.246 timesteps/s, 5.913 Matom-step/s
|
||||
90.2% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0091411 | 0.0091411 | 0.0091411 | 0.0 | 10.81
|
||||
Neigh | 0.013557 | 0.013557 | 0.013557 | 0.0 | 16.03
|
||||
Comm | 0.0056205 | 0.0056205 | 0.0056205 | 0.0 | 6.65
|
||||
Output | 0.0005087 | 0.0005087 | 0.0005087 | 0.0 | 0.60
|
||||
Modify | 0.045578 | 0.045578 | 0.045578 | 0.0 | 53.90
|
||||
Other | | 0.01015 | | | 12.00
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 151 ave 151 max 151 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 151
|
||||
Ave neighs/atom = 1.51
|
||||
Neighbor list builds = 286
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,493 +0,0 @@
|
||||
LAMMPS (15 Sep 2022)
|
||||
# pouring spheres into container box
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary f f f
|
||||
dimension 3
|
||||
comm_modify vel yes
|
||||
|
||||
region box block -10 10 -10 10 -10 10 units box
|
||||
create_box 2 box
|
||||
Created orthogonal box = (-10 -10 -10) to (10 10 10)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
|
||||
pair_coeff * * gran/hooke
|
||||
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 2 all nve/sphere
|
||||
fix 3 all gravity 1.0 vector 0 0 -1
|
||||
|
||||
region slab block -2 2 -2 2 -2 2 units box
|
||||
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
|
||||
Particle insertion: 48 every 566 steps, 100 by step 1133
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute 1 all temp
|
||||
compute_modify 1 dynamic/dof yes
|
||||
|
||||
compute 2 all temp/sphere
|
||||
compute_modify 2 dynamic/dof yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step atoms temp c_1 c_2 press
|
||||
thermo_modify lost ignore
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric 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 = 1.3
|
||||
ghost atom cutoff = 1.3
|
||||
binsize = 0.65, bins = 31 31 31
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke, perpetual
|
||||
attributes: half, newton on, size
|
||||
pair build: half/size/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
0 0 0 0 0 0
|
||||
WARNING: Less insertions than requested (../fix_pour.cpp:681)
|
||||
100 30 0.803783 0.803783 0.39507978 0.0029137134
|
||||
200 30 1.1967995 1.1967995 0.5882574 0.0043383984
|
||||
300 30 1.2814686 1.2814686 0.62987441 0.0046453238
|
||||
400 30 0.82331082 0.82331082 0.41173176 0.0029845017
|
||||
500 30 0.7708462 0.7708462 0.38777784 0.0043831147
|
||||
WARNING: Less insertions than requested (../fix_pour.cpp:681)
|
||||
600 64 0.51564897 0.51564897 0.26631577 0.0040059368
|
||||
700 64 0.57239348 0.57239348 0.29566901 0.0045075987
|
||||
800 64 0.61837087 0.61837087 0.32195387 0.0048123564
|
||||
900 64 0.53061888 0.53061888 0.28564763 0.0055906552
|
||||
1000 64 0.496299 0.496299 0.26801572 0.0061169128
|
||||
1100 64 0.46068308 0.46068308 0.24699057 0.0055717699
|
||||
WARNING: Less insertions than requested (../fix_pour.cpp:681)
|
||||
1200 99 0.39206225 0.39206225 0.21356546 0.0066294211
|
||||
1300 99 0.38624966 0.38624966 0.21345854 0.0049051051
|
||||
1400 99 0.35615284 0.35615284 0.19785725 0.0046170774
|
||||
1500 99 0.31486691 0.31486691 0.17429054 0.0064903404
|
||||
1600 99 0.26369 0.26369 0.15095263 0.0045226821
|
||||
1700 100 0.19259352 0.19259352 0.11308184 0.0073603886
|
||||
1800 100 0.1372448 0.1372448 0.083273652 0.0058163062
|
||||
1900 100 0.077253038 0.077253038 0.053166156 0.0017440856
|
||||
2000 100 0.065472093 0.065472093 0.04375349 0.0018416047
|
||||
2100 100 0.057213469 0.057213469 0.037773954 0.001226231
|
||||
2200 100 0.058857437 0.058857437 0.0372655 0.00090812381
|
||||
2300 100 0.035066108 0.035066108 0.025934054 0.00072114554
|
||||
2400 100 0.021272125 0.021272125 0.016635107 0.0018506654
|
||||
2500 100 0.015530432 0.015530432 0.012533546 0.0013883971
|
||||
2600 100 0.012603946 0.012603946 0.0096981459 0.00038648118
|
||||
2700 100 0.0097347475 0.0097347475 0.0076016624 0.00057313888
|
||||
2800 100 0.0067081771 0.0067081771 0.0056944431 0.00085080075
|
||||
2900 100 0.0089177981 0.0089177981 0.0065036822 0.00028986539
|
||||
3000 100 0.0057840287 0.0057840287 0.0044989265 0.00016111737
|
||||
3100 100 0.0038909621 0.0038909621 0.0031511938 0.0001708892
|
||||
3200 100 0.0029043214 0.0029043214 0.0025807767 9.2473673e-05
|
||||
3300 100 0.0022769336 0.0022769336 0.0021487157 0.00022312666
|
||||
3400 100 0.0015571397 0.0015571397 0.0016669068 0.0003381372
|
||||
3500 100 0.0015978184 0.0015978184 0.001707772 4.9930818e-05
|
||||
3600 100 0.0023358916 0.0023358916 0.0020709426 9.7687609e-05
|
||||
3700 100 0.0011186736 0.0011186736 0.0012146914 9.3338234e-05
|
||||
3800 100 0.0011657036 0.0011657036 0.0012313764 3.1931251e-05
|
||||
3900 100 0.0014998387 0.0014998387 0.0014015491 2.4226798e-05
|
||||
4000 100 0.0010858335 0.0010858335 0.0010623286 1.6359241e-05
|
||||
4100 100 0.0010464314 0.0010464314 0.0010123557 1.2949588e-05
|
||||
4200 100 0.0010022428 0.0010022428 0.00097338971 1.2402332e-05
|
||||
4300 100 0.00080622372 0.00080622372 0.00084329652 0.00033857037
|
||||
4400 100 0.00073613921 0.00073613921 0.00078373608 1.0103949e-05
|
||||
4500 100 0.00071402196 0.00071402196 0.00076658004 8.8360218e-06
|
||||
4600 100 0.00064851765 0.00064851765 0.00071533461 1.0736438e-05
|
||||
4700 100 0.00061146699 0.00061146699 0.00068274687 4.1341755e-06
|
||||
4800 100 0.00059511472 0.00059511472 0.0006625527 7.3645447e-06
|
||||
4900 100 0.00057700347 0.00057700347 0.0006468562 1.5411897e-05
|
||||
5000 100 0.00056205001 0.00056205001 0.00063592505 7.8813845e-06
|
||||
Loop time of 0.0856033 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 25232672.400 tau/day, 58408.964 timesteps/s, 5.841 Matom-step/s
|
||||
88.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0034695 | 0.0050634 | 0.0068805 | 2.2 | 5.91
|
||||
Neigh | 0.0016916 | 0.0024175 | 0.0032212 | 1.5 | 2.82
|
||||
Comm | 0.020003 | 0.026482 | 0.033796 | 3.5 | 30.94
|
||||
Output | 0.0010864 | 0.001327 | 0.0014374 | 0.4 | 1.55
|
||||
Modify | 0.0067352 | 0.015857 | 0.025751 | 7.2 | 18.52
|
||||
Other | | 0.03446 | | | 40.25
|
||||
|
||||
Nlocal: 25 ave 53 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 4 ave 8 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 40.5 ave 92 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 162
|
||||
Ave neighs/atom = 1.62
|
||||
Neighbor list builds = 288
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-5000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric 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 = 1.3
|
||||
ghost atom cutoff = 1.3
|
||||
binsize = 0.65, bins = 31 31 31
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke, perpetual
|
||||
attributes: half, newton on, size
|
||||
pair build: half/size/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.734 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
5000 100 0.00056205001 0.00056205001 0.00063592505 7.871665e-06
|
||||
5100 100 0.59585977 0.59585977 0.32464933 0.0141718
|
||||
5200 100 0.67306764 0.67306764 0.35872096 0.013373672
|
||||
5300 100 0.76065187 0.76065187 0.39925025 0.011460301
|
||||
5400 100 0.87984446 0.87984446 0.45261417 0.013937042
|
||||
5500 100 0.95548319 0.95548319 0.48706892 0.013601658
|
||||
5600 100 0.9993278 0.9993278 0.50830306 0.015663766
|
||||
5700 100 1.0449415 1.0449415 0.52967249 0.016797841
|
||||
5800 100 1.0767598 1.0767598 0.54508699 0.016128855
|
||||
5900 100 1.118688 1.118688 0.56530849 0.016830117
|
||||
6000 100 1.1535698 1.1535698 0.58290663 0.01715335
|
||||
6100 100 1.1753828 1.1753828 0.59419088 0.019273207
|
||||
6200 100 1.1994171 1.1994171 0.60433264 0.018391566
|
||||
6300 100 1.2244707 1.2244707 0.61626199 0.018842556
|
||||
6400 100 1.2507994 1.2507994 0.62829386 0.019538413
|
||||
6500 100 1.2684644 1.2684644 0.63747702 0.020794729
|
||||
6600 100 1.2704726 1.2704726 0.63929889 0.020253985
|
||||
6700 100 1.2737302 1.2737302 0.63970688 0.020858602
|
||||
6800 100 1.287922 1.287922 0.64460894 0.021589773
|
||||
6900 100 1.3028782 1.3028782 0.65197802 0.02135295
|
||||
7000 100 1.306633 1.306633 0.65371741 0.021291182
|
||||
7100 100 1.3161393 1.3161393 0.65785404 0.022554896
|
||||
7200 100 1.3228158 1.3228158 0.6609031 0.021811977
|
||||
7300 100 1.3245632 1.3245632 0.66161966 0.02206776
|
||||
7400 100 1.3266822 1.3266822 0.662738 0.022070761
|
||||
7500 100 1.3265138 1.3265138 0.6624472 0.021944768
|
||||
7600 100 1.3286802 1.3286802 0.66338775 0.0219393
|
||||
7700 100 1.332829 1.332829 0.66547051 0.022142398
|
||||
7800 100 1.3323535 1.3323535 0.66534513 0.022787777
|
||||
7900 100 1.3372424 1.3372424 0.66777556 0.02192759
|
||||
8000 100 1.3396201 1.3396201 0.66910123 0.022439596
|
||||
8100 100 1.3422271 1.3422271 0.67060566 0.023784952
|
||||
8200 100 1.3468062 1.3468062 0.6728991 0.02243345
|
||||
8300 100 1.3439408 1.3439408 0.6717529 0.022312339
|
||||
8400 100 1.3484134 1.3484134 0.67346027 0.022770922
|
||||
8500 100 1.3490032 1.3490032 0.67378177 0.022427863
|
||||
8600 100 1.349789 1.349789 0.67398897 0.022494049
|
||||
8700 100 1.3513512 1.3513512 0.67475613 0.022413559
|
||||
8800 100 1.3535168 1.3535168 0.67589784 0.022356566
|
||||
8900 100 1.3505765 1.3505765 0.67442168 0.022240615
|
||||
9000 100 1.3499918 1.3499918 0.67419831 0.02226049
|
||||
9100 100 1.3518103 1.3518103 0.67489482 0.022399038
|
||||
9200 100 1.3526275 1.3526275 0.67529852 0.022395079
|
||||
9300 100 1.353741 1.353741 0.67585205 0.022471008
|
||||
9400 100 1.3538758 1.3538758 0.67589523 0.022461734
|
||||
9500 100 1.3537199 1.3537199 0.67586527 0.022370169
|
||||
9600 100 1.3539788 1.3539788 0.67602899 0.022400771
|
||||
9700 100 1.3544874 1.3544874 0.67619552 0.022648464
|
||||
9800 100 1.3555422 1.3555422 0.67666186 0.022367319
|
||||
9900 100 1.3560106 1.3560106 0.6768751 0.02236585
|
||||
10000 100 1.3563578 1.3563578 0.6770434 0.022359307
|
||||
Loop time of 0.139615 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 15471121.710 tau/day, 35812.782 timesteps/s, 3.581 Matom-step/s
|
||||
89.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0034672 | 0.011349 | 0.019511 | 7.2 | 8.13
|
||||
Neigh | 0.0032972 | 0.0053674 | 0.0074946 | 2.8 | 3.84
|
||||
Comm | 0.011049 | 0.018572 | 0.027876 | 5.6 | 13.30
|
||||
Output | 0.0010807 | 0.0015593 | 0.0018738 | 0.8 | 1.12
|
||||
Modify | 0.013556 | 0.040435 | 0.066715 | 13.0 | 28.96
|
||||
Other | | 0.06233 | | | 44.65
|
||||
|
||||
Nlocal: 25 ave 52 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 3 ave 6 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 48.25 ave 109 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 193
|
||||
Ave neighs/atom = 1.93
|
||||
Neighbor list builds = 626
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
10000 100 1.3563578 1.3563578 0.6770434 0.022433108
|
||||
10100 100 0.32881547 0.32881547 0.18968913 0.0063460187
|
||||
10200 100 0.19880113 0.19880113 0.12812646 0.0074601538
|
||||
10300 100 0.12614062 0.12614062 0.090121373 0.0028337336
|
||||
10400 100 0.088358363 0.088358363 0.067236815 0.0020269846
|
||||
10500 100 0.071199344 0.071199344 0.055567135 0.0016191769
|
||||
10600 100 0.053909616 0.053909616 0.042301996 0.00098643468
|
||||
10700 100 0.039560745 0.039560745 0.032482256 0.00089240864
|
||||
10800 100 0.032130432 0.032130432 0.02705329 0.00058669881
|
||||
10900 100 0.02462494 0.02462494 0.021121496 0.0017376127
|
||||
11000 100 0.020941068 0.020941068 0.017866781 0.00031112553
|
||||
11100 100 0.016775675 0.016775675 0.014620214 0.00026856842
|
||||
11200 100 0.015005732 0.015005732 0.012803923 0.00067036626
|
||||
11300 100 0.012099209 0.012099209 0.010308221 0.00032666902
|
||||
11400 100 0.010559421 0.010559421 0.0090243729 0.00013645685
|
||||
11500 100 0.0093738615 0.0093738615 0.0080176514 0.00098541099
|
||||
11600 100 0.0081900702 0.0081900702 0.0070256953 0.00025935992
|
||||
11700 100 0.0068100165 0.0068100165 0.0058703223 0.00014866816
|
||||
11800 100 0.0060475708 0.0060475708 0.0052518105 0.00017895168
|
||||
11900 100 0.0055607485 0.0055607485 0.0047184164 0.00011358846
|
||||
12000 100 0.0053149064 0.0053149064 0.0045168418 0.00015222428
|
||||
12100 100 0.0050909525 0.0050909525 0.0043196952 6.3000537e-05
|
||||
12200 100 0.0041810842 0.0041810842 0.0036835522 4.6423956e-05
|
||||
12300 100 0.0034305227 0.0034305227 0.0031222649 0.00020251115
|
||||
12400 100 0.0031763077 0.0031763077 0.0028956456 0.00030307787
|
||||
12500 100 0.0027440829 0.0027440829 0.0025087304 0.00010418607
|
||||
12600 100 0.0024581964 0.0024581964 0.0022200229 3.042018e-05
|
||||
12700 100 0.002259527 0.002259527 0.0020708869 4.192368e-05
|
||||
12800 100 0.0019143448 0.0019143448 0.0018088032 4.6200439e-05
|
||||
12900 100 0.0017935964 0.0017935964 0.0017028317 2.2195756e-05
|
||||
13000 100 0.0017286429 0.0017286429 0.0016396753 2.3108871e-05
|
||||
13100 100 0.0017055291 0.0017055291 0.0016122058 2.2444611e-05
|
||||
13200 100 0.0016539275 0.0016539275 0.0015570166 2.0467353e-05
|
||||
13300 100 0.0015777788 0.0015777788 0.0014852505 1.9525012e-05
|
||||
13400 100 0.0015372199 0.0015372199 0.0014497102 2.3203566e-05
|
||||
13500 100 0.0015066638 0.0015066638 0.0014097203 1.8644964e-05
|
||||
13600 100 0.0012290618 0.0012290618 0.0012056216 1.3235643e-05
|
||||
13700 100 0.0011781948 0.0011781948 0.0011685226 3.4312262e-05
|
||||
13800 100 0.0011530136 0.0011530136 0.0011433171 2.8832126e-05
|
||||
13900 100 0.0011085224 0.0011085224 0.0011052764 1.444139e-05
|
||||
14000 100 0.0010656788 0.0010656788 0.0010702461 1.3187775e-05
|
||||
14100 100 0.001029277 0.001029277 0.0010469537 1.2837267e-05
|
||||
14200 100 0.0009750904 0.0009750904 0.0009915384 1.209089e-05
|
||||
14300 100 0.00094893337 0.00094893337 0.00096909301 1.1743051e-05
|
||||
14400 100 0.00087708427 0.00087708427 0.00087575318 1.9027338e-05
|
||||
14500 100 0.00086229913 0.00086229913 0.0008643568 1.0670952e-05
|
||||
14600 100 0.00084206808 0.00084206808 0.0008268172 3.2391722e-05
|
||||
14700 100 0.00077682873 0.00077682873 0.00077186085 9.6132555e-06
|
||||
14800 100 0.00074736908 0.00074736908 0.00074958372 9.2486924e-06
|
||||
14900 100 0.00074456847 0.00074456847 0.00074779946 9.2140349e-06
|
||||
15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06
|
||||
Loop time of 0.0808149 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 26727738.394 tau/day, 61869.765 timesteps/s, 6.187 Matom-step/s
|
||||
86.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0034354 | 0.0050332 | 0.0069329 | 2.2 | 6.23
|
||||
Neigh | 0.00051999 | 0.00084906 | 0.0012075 | 0.0 | 1.05
|
||||
Comm | 0.0063631 | 0.014527 | 0.023754 | 6.8 | 17.98
|
||||
Output | 0.0010373 | 0.001342 | 0.001464 | 0.5 | 1.66
|
||||
Modify | 0.0051837 | 0.017338 | 0.031605 | 9.3 | 21.45
|
||||
Other | | 0.04173 | | | 51.63
|
||||
|
||||
Nlocal: 25 ave 53 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 3.75 ave 8 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 39.25 ave 82 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 157
|
||||
Ave neighs/atom = 1.57
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-15000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06
|
||||
15100 100 1.1048281 1.1048281 0.7023727 0.018379275
|
||||
15200 100 1.2022249 1.2022249 0.77748962 0.015662439
|
||||
15300 100 1.2561351 1.2561351 0.82563065 0.01835048
|
||||
15400 100 1.4372446 1.4372446 0.92907923 0.02087065
|
||||
15500 100 1.6414713 1.6414713 1.0284489 0.025654324
|
||||
15600 100 1.7844655 1.7844655 1.0861866 0.025170346
|
||||
15700 100 2.034248 2.034248 1.2017171 0.040341642
|
||||
15800 100 2.1253699 2.1253699 1.2228657 0.029297194
|
||||
15900 100 2.1940232 2.1940232 1.2470589 0.033866758
|
||||
16000 100 2.2624419 2.2624419 1.2828225 0.030063645
|
||||
16100 100 2.3208536 2.3208536 1.3118956 0.0323489
|
||||
16200 100 2.3564971 2.3564971 1.3261173 0.032882494
|
||||
16300 100 2.3956066 2.3956066 1.3260307 0.03292972
|
||||
16400 100 2.5025831 2.5025831 1.3817693 0.031132988
|
||||
16500 100 2.5947914 2.5947914 1.4152657 0.036126782
|
||||
16600 100 2.7688769 2.7688769 1.4975686 0.037497127
|
||||
16700 100 2.812503 2.812503 1.5216659 0.039316167
|
||||
16800 100 2.8977424 2.8977424 1.5599254 0.039996029
|
||||
16900 100 3.045802 3.045802 1.6332888 0.041406156
|
||||
17000 100 3.2195366 3.2195366 1.7247171 0.040023634
|
||||
17100 100 3.2597294 3.2597294 1.7527958 0.04828292
|
||||
17200 100 3.293587 3.293587 1.7693254 0.044001441
|
||||
17300 100 3.1861836 3.1861836 1.7142076 0.049158822
|
||||
17400 100 3.4593561 3.4593561 1.8426619 0.053469673
|
||||
17500 100 3.3813767 3.3813767 1.8079958 0.058776299
|
||||
17600 100 3.5834203 3.5834203 1.9094759 0.053256842
|
||||
17700 100 3.2243306 3.2243306 1.7425111 0.064354789
|
||||
17800 100 3.358228 3.358228 1.8202932 0.046798524
|
||||
17900 100 3.2257908 3.2257908 1.7678964 0.043655204
|
||||
18000 100 3.237732 3.237732 1.7598181 0.050850672
|
||||
18100 100 3.2042441 3.2042441 1.751979 0.045582006
|
||||
18200 100 3.1562775 3.1562775 1.7336068 0.042210739
|
||||
18300 100 3.2630507 3.2630507 1.7925333 0.046412778
|
||||
18400 100 3.4150588 3.4150588 1.8668408 0.044386435
|
||||
18500 100 3.4913198 3.4913198 1.9125495 0.043329829
|
||||
18600 100 3.5290036 3.5290036 1.9184098 0.048302721
|
||||
18700 100 3.4852698 3.4852698 1.8865833 0.059566124
|
||||
18800 100 3.7157551 3.7157551 2.0082235 0.051356305
|
||||
18900 100 3.9504619 3.9504619 2.1377018 0.051553987
|
||||
19000 100 3.9711274 3.9711274 2.1549121 0.051555312
|
||||
19100 100 3.90954 3.90954 2.1135174 0.0548311
|
||||
19200 100 4.0672819 4.0672819 2.1837089 0.064431553
|
||||
19300 100 3.998355 3.998355 2.1572884 0.056830399
|
||||
19400 100 3.9172127 3.9172127 2.1130164 0.051264041
|
||||
19500 100 3.9120291 3.9120291 2.1088399 0.052545115
|
||||
19600 100 3.8613614 3.8613614 2.0752883 0.055466569
|
||||
19700 100 3.8428824 3.8428824 2.0787804 0.05129261
|
||||
19800 100 3.5686751 3.5686751 1.9356553 0.059177256
|
||||
19900 100 3.5573788 3.5573788 1.9430183 0.054618794
|
||||
20000 100 3.5453022 3.5453022 1.9413343 0.047640543
|
||||
Loop time of 0.13841 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 15605800.739 tau/day, 36124.539 timesteps/s, 3.612 Matom-step/s
|
||||
89.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0047469 | 0.0062771 | 0.0080644 | 1.5 | 4.54
|
||||
Neigh | 0.0062517 | 0.0079248 | 0.0094271 | 1.3 | 5.73
|
||||
Comm | 0.047109 | 0.048595 | 0.050543 | 0.6 | 35.11
|
||||
Output | 0.0011807 | 0.0013428 | 0.0015517 | 0.4 | 0.97
|
||||
Modify | 0.022766 | 0.033256 | 0.039993 | 3.5 | 24.03
|
||||
Other | | 0.04101 | | | 29.63
|
||||
|
||||
Nlocal: 25 ave 36 max 13 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 5 ave 9 max 2 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
Neighs: 37.5 ave 53 max 15 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 150
|
||||
Ave neighs/atom = 1.5
|
||||
Neighbor list builds = 913
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
20000 100 3.5453022 3.5453022 1.9413343 0.047178052
|
||||
20100 100 1.0878587 1.0878587 0.68666704 0.016139979
|
||||
20200 100 1.0230655 1.0230655 0.63593494 0.014642345
|
||||
20300 100 0.94958824 0.94958824 0.59306601 0.011745659
|
||||
20400 100 0.93038108 0.93038108 0.57232527 0.01154829
|
||||
20500 100 0.92183816 0.92183816 0.55466942 0.01212559
|
||||
20600 100 1.0175846 1.0175846 0.59940035 0.013815361
|
||||
20700 100 1.0564615 1.0564615 0.60726745 0.013073711
|
||||
20800 100 0.99967869 0.99967869 0.57665019 0.012450813
|
||||
20900 100 0.97051084 0.97051084 0.5574217 0.015686955
|
||||
21000 100 0.639185 0.639185 0.37441942 0.017594616
|
||||
21100 100 0.24979014 0.24979014 0.17121567 0.0084027295
|
||||
21200 100 0.15147941 0.15147941 0.11124349 0.0030435746
|
||||
21300 100 0.13117502 0.13117502 0.091432638 0.0029110318
|
||||
21400 100 0.11158272 0.11158272 0.076264692 0.0021951204
|
||||
21500 100 0.056660993 0.056660993 0.043503807 0.0010993096
|
||||
21600 100 0.028640836 0.028640836 0.026000267 0.0010440792
|
||||
21700 100 0.025816483 0.025816483 0.021922896 0.00081674646
|
||||
21800 100 0.023929555 0.023929555 0.019936972 0.0010383614
|
||||
21900 100 0.022271339 0.022271339 0.017947505 0.0014630387
|
||||
22000 100 0.019277834 0.019277834 0.015483116 0.00058751407
|
||||
22100 100 0.019997809 0.019997809 0.015919504 0.00064176101
|
||||
22200 100 0.015870543 0.015870543 0.01244838 0.0004205505
|
||||
22300 100 0.011797587 0.011797587 0.0096491363 0.00034907063
|
||||
22400 100 0.010745212 0.010745212 0.008874218 0.00035427537
|
||||
22500 100 0.0082372399 0.0082372399 0.0071217811 0.00028179943
|
||||
22600 100 0.007942576 0.007942576 0.0067248822 0.001507115
|
||||
22700 100 0.0061733667 0.0061733667 0.0053092324 0.00056018554
|
||||
22800 100 0.0058287651 0.0058287651 0.004972189 0.00023807695
|
||||
22900 100 0.0051352339 0.0051352339 0.004324157 0.00020849263
|
||||
23000 100 0.0040107769 0.0040107769 0.0035769703 0.00022626101
|
||||
23100 100 0.0040288854 0.0040288854 0.0034355474 0.00019107621
|
||||
23200 100 0.003277858 0.003277858 0.0030013165 0.00016119888
|
||||
23300 100 0.0033633749 0.0033633749 0.0030188927 0.00014459404
|
||||
23400 100 0.003468042 0.003468042 0.0030079205 0.00013778427
|
||||
23500 100 0.0027616702 0.0027616702 0.0024994596 0.00011834915
|
||||
23600 100 0.0022531303 0.0022531303 0.0021182802 0.0002279623
|
||||
23700 100 0.002067768 0.002067768 0.0019631752 0.00014341503
|
||||
23800 100 0.0020069255 0.0020069255 0.0019209587 0.00010673435
|
||||
23900 100 0.0019630617 0.0019630617 0.0018748221 0.00011856923
|
||||
24000 100 0.0018800646 0.0018800646 0.0018190347 0.00010707562
|
||||
24100 100 0.0018028137 0.0018028137 0.0017067233 0.00010884117
|
||||
24200 100 0.0017278932 0.0017278932 0.0016251004 0.00013664683
|
||||
24300 100 0.0016373288 0.0016373288 0.0015529481 0.00010025414
|
||||
24400 100 0.0019876848 0.0019876848 0.0016912033 0.00011235942
|
||||
24500 100 0.0013677345 0.0013677345 0.0012839488 7.8669645e-05
|
||||
24600 100 0.0012852614 0.0012852614 0.0012065052 0.00010172361
|
||||
24700 100 0.0011145002 0.0011145002 0.0010748344 7.5021689e-05
|
||||
24800 100 0.0012860792 0.0012860792 0.0011429675 5.7939624e-05
|
||||
24900 100 0.00097198499 0.00097198499 0.00096175911 5.443837e-05
|
||||
25000 100 0.00096224466 0.00096224466 0.00095159089 5.4245409e-05
|
||||
Loop time of 0.0846408 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 25519602.289 tau/day, 59073.153 timesteps/s, 5.907 Matom-step/s
|
||||
82.3% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0035473 | 0.0055294 | 0.0082454 | 2.7 | 6.53
|
||||
Neigh | 0.0016391 | 0.0022521 | 0.0028115 | 1.1 | 2.66
|
||||
Comm | 0.014697 | 0.021565 | 0.029045 | 4.1 | 25.48
|
||||
Output | 0.0010785 | 0.00132 | 0.0014171 | 0.4 | 1.56
|
||||
Modify | 0.0059648 | 0.01618 | 0.027615 | 7.9 | 19.12
|
||||
Other | | 0.03779 | | | 44.65
|
||||
|
||||
Nlocal: 25 ave 56 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 5.5 ave 12 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 40 ave 101 max 0 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 160
|
||||
Ave neighs/atom = 1.6
|
||||
Neighbor list builds = 275
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,633 +0,0 @@
|
||||
LAMMPS (15 Sep 2022)
|
||||
# pour particles into cone-shaped funnel, settle them, let them run out bottom
|
||||
|
||||
variable name string funnel_pour
|
||||
|
||||
thermo_modify flush yes
|
||||
units si
|
||||
variable PI equal 3.141592653589
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Geometry-related parameters
|
||||
###############################################
|
||||
|
||||
variable xlo equal 10
|
||||
variable xhi equal 40
|
||||
variable ylo equal 10
|
||||
variable yhi equal 40
|
||||
variable zlo equal -20
|
||||
variable zhi equal 50
|
||||
|
||||
variable xc equal 25
|
||||
variable yc equal 25
|
||||
|
||||
variable zconehi equal 50
|
||||
variable zconelo equal 10
|
||||
variable zcyllo equal 0
|
||||
variable radconelo equal 2
|
||||
variable radconehi equal 20
|
||||
|
||||
################################################
|
||||
# Particle sizes
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.25
|
||||
variable rhi equal 0.5
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.25
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.5
|
||||
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.5
|
||||
|
||||
###############################################
|
||||
# Granular contact parameters
|
||||
###############################################
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable density equal 1.0
|
||||
variable EYoung equal 10^5
|
||||
variable Poisson equal 2.0/7.0
|
||||
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+0.285714285714286))
|
||||
|
||||
variable gravity equal 1.0
|
||||
|
||||
variable reff equal 0.5*(${rhi}+${rlo})
|
||||
variable reff equal 0.5*(0.5+${rlo})
|
||||
variable reff equal 0.5*(0.5+0.25)
|
||||
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
|
||||
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
|
||||
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
|
||||
|
||||
## Typical way to set kn, kt, etc.:
|
||||
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
|
||||
variable kt equal 4.0*${GShear}/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
|
||||
|
||||
variable a equal (-2.0*log(${coeffRes})/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/3.141592653589)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 903.503751814138*0.5
|
||||
|
||||
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.05
|
||||
variable dt equal 0.00210943016014969*0.05
|
||||
timestep ${dt}
|
||||
timestep 0.000105471508007485
|
||||
|
||||
###############################################
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton off
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 50
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (10 10 -20) to (40 40 50)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.5 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 30, bins = 1 1 3
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/multi/newtoff
|
||||
stencil: full/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
# insertion region for fix/pour
|
||||
|
||||
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 25 10 30 50 side in units box
|
||||
|
||||
# define cone and cylinder regions - see lammps doc on region command
|
||||
# note new open options
|
||||
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
|
||||
|
||||
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
|
||||
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 conereg cylreg
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
|
||||
Particle insertion: 3000 every 59965 steps, 2000 by step 1
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:896)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
# Initial run to fill up the cone
|
||||
|
||||
run 20000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
0 0 0 -0
|
||||
1000 0.39961733 2000 -0
|
||||
2000 0.61811961 2000 -0
|
||||
3000 0.83512725 2000 -0
|
||||
4000 1.0492881 2000 -0
|
||||
5000 1.2650657 2000 -0
|
||||
6000 1.479921 2000 -0
|
||||
7000 1.6970993 2000 -0
|
||||
8000 1.9107924 2000 -0
|
||||
9000 2.1251713 2000 -0
|
||||
10000 2.3403682 2000 -0
|
||||
11000 2.549912 2000 -0
|
||||
12000 2.7584788 2000 -0
|
||||
13000 2.9712482 2000 -0
|
||||
14000 3.1877015 2000 -0
|
||||
15000 3.4017175 2000 -0
|
||||
16000 3.6127477 2000 -0
|
||||
17000 3.8250134 2000 -0
|
||||
18000 4.0320643 2000 -0
|
||||
19000 4.2371057 2000 -0
|
||||
20000 4.4450882 2000 -0
|
||||
Loop time of 4.44512 on 1 procs for 20000 steps with 2000 atoms
|
||||
|
||||
98.7% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 9.10
|
||||
Neigh | 0.078634 | 0.078634 | 0.078634 | 0.0 | 1.77
|
||||
Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 0.45
|
||||
Output | 0.00069031 | 0.00069031 | 0.00069031 | 0.0 | 0.02
|
||||
Modify | 3.795 | 3.795 | 3.795 | 0.0 | 85.38
|
||||
Other | | 0.1464 | | | 3.29
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1607 ave 1607 max 1607 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1607
|
||||
Ave neighs/atom = 0.8035
|
||||
Neighbor list builds = 71
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 150000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
20000 0 2000 6652.2957
|
||||
21000 0.2135317 2000 6807.2201
|
||||
22000 0.4235523 2000 6973.9359
|
||||
23000 0.63502794 2000 7142.3648
|
||||
24000 0.84593615 2000 7276.9717
|
||||
25000 1.0580291 2000 7369.4191
|
||||
26000 1.2719892 2000 7497.6526
|
||||
27000 1.4843056 2000 7638.946
|
||||
28000 1.9685336 2000 7780.0339
|
||||
29000 2.1850097 2000 7881.8177
|
||||
30000 2.4033006 2000 7967.2641
|
||||
31000 2.6219694 2000 7994.9273
|
||||
32000 2.8455468 2000 7937.0671
|
||||
33000 3.0720066 2000 7774.0508
|
||||
34000 3.3070513 2000 7591.1491
|
||||
35000 3.5468777 2000 7357.5176
|
||||
36000 3.7908265 2000 7147.2024
|
||||
37000 4.0388657 2000 6979.1604
|
||||
38000 4.2873223 2000 6813.2152
|
||||
39000 4.5424244 2000 6660.2701
|
||||
40000 4.8055367 2000 6502.8957
|
||||
41000 5.0754561 2000 6324.3951
|
||||
42000 5.3564118 2000 6132.7516
|
||||
43000 5.6357256 2000 5913.1841
|
||||
44000 5.9130645 2000 5732.2095
|
||||
45000 6.1943539 2000 5508.8322
|
||||
46000 6.4862302 2000 5306.8932
|
||||
47000 6.7796417 2000 5152.0521
|
||||
48000 7.0750069 2000 5028.2274
|
||||
49000 7.3705252 2000 4896.102
|
||||
50000 7.6693894 2000 4723.5189
|
||||
51000 7.9685182 2000 4583.7526
|
||||
52000 8.2774033 2000 4447.0187
|
||||
53000 8.591482 2000 4303.2307
|
||||
54000 8.9156439 2000 4168.5251
|
||||
55000 9.2437364 2000 4036.9704
|
||||
56000 9.5745684 2000 3901.1183
|
||||
57000 9.9173689 2000 3716.7071
|
||||
58000 10.270229 2000 3473.5422
|
||||
59000 10.629101 2000 3245.1223
|
||||
60000 10.989479 2000 3039.7845
|
||||
61000 11.349843 2000 2780.0187
|
||||
62000 11.716916 2000 2577.3345
|
||||
63000 12.093666 2000 2346.2488
|
||||
64000 12.474788 2000 2116.7298
|
||||
65000 12.861438 2000 1903.7828
|
||||
66000 13.25464 2000 1631.1676
|
||||
67000 13.658382 2000 1431.0198
|
||||
68000 14.067584 2000 1212.875
|
||||
69000 14.480877 2000 995.45046
|
||||
70000 14.894765 2000 811.54766
|
||||
71000 15.309158 2000 624.08622
|
||||
72000 15.732937 2000 471.00862
|
||||
73000 16.158388 2000 358.33486
|
||||
74000 16.583847 2000 284.39416
|
||||
75000 17.008335 2000 234.26671
|
||||
76000 17.429582 2000 185.61836
|
||||
77000 17.852799 2000 152.95918
|
||||
78000 18.276783 2000 122.49023
|
||||
79000 18.697016 2000 102.29396
|
||||
80000 19.12318 2000 86.284684
|
||||
81000 19.54992 2000 73.984781
|
||||
82000 19.986149 2000 63.042918
|
||||
83000 20.430305 2000 53.338428
|
||||
84000 20.876061 2000 45.89585
|
||||
85000 21.32714 2000 40.412826
|
||||
86000 21.781352 2000 34.183381
|
||||
87000 22.238656 2000 29.671524
|
||||
88000 22.698093 2000 26.90414
|
||||
89000 23.160614 2000 24.362631
|
||||
90000 23.630639 2000 21.887341
|
||||
91000 24.095463 2000 19.985662
|
||||
92000 24.570659 2000 18.728162
|
||||
93000 25.047431 2000 16.99941
|
||||
94000 25.549041 2000 15.71941
|
||||
95000 26.03281 2000 14.744057
|
||||
96000 26.513659 2000 14.214918
|
||||
97000 26.998918 2000 13.450182
|
||||
98000 27.486584 2000 12.79222
|
||||
99000 27.986785 2000 12.10595
|
||||
100000 28.48799 2000 11.281863
|
||||
101000 28.986622 2000 10.025419
|
||||
102000 29.491312 2000 9.9574468
|
||||
103000 29.999421 2000 9.4078117
|
||||
104000 30.507211 2000 8.9079161
|
||||
105000 31.016484 2000 8.6269302
|
||||
106000 31.527511 2000 8.5512649
|
||||
107000 32.042612 2000 8.4703948
|
||||
108000 32.555041 2000 8.2747542
|
||||
109000 33.07064 2000 8.2895118
|
||||
110000 33.593773 2000 8.1785613
|
||||
111000 34.107129 2000 7.8443234
|
||||
112000 34.619185 2000 7.7436124
|
||||
113000 35.13418 2000 7.8118604
|
||||
114000 35.653352 2000 7.3806177
|
||||
115000 36.179577 2000 7.0857235
|
||||
116000 36.69882 2000 7.1346752
|
||||
117000 37.224612 2000 7.0653751
|
||||
118000 37.756738 2000 6.6314104
|
||||
119000 38.283151 2000 6.2169614
|
||||
120000 38.808288 2000 5.8988829
|
||||
121000 39.334913 2000 5.4197277
|
||||
122000 39.862081 2000 4.6381303
|
||||
123000 40.390252 2000 4.4949206
|
||||
124000 40.920744 2000 4.4261118
|
||||
125000 41.4469 2000 4.4223703
|
||||
126000 41.977937 2000 4.4858898
|
||||
127000 42.51483 2000 4.3312536
|
||||
128000 43.046324 2000 3.7124973
|
||||
129000 43.573687 2000 3.5467396
|
||||
130000 44.103102 2000 3.5104139
|
||||
131000 44.629869 2000 3.5725612
|
||||
132000 45.156621 2000 3.669455
|
||||
133000 45.69364 2000 3.6168912
|
||||
134000 46.23133 2000 3.3598517
|
||||
135000 46.765487 2000 3.3743407
|
||||
136000 47.323693 2000 3.1109764
|
||||
137000 47.881617 2000 3.0720146
|
||||
138000 48.439179 2000 3.1303776
|
||||
139000 49.001417 2000 3.2052806
|
||||
140000 49.558061 2000 2.8958882
|
||||
141000 50.097789 2000 2.9931572
|
||||
142000 50.636089 2000 3.0967832
|
||||
143000 51.175873 2000 3.0576365
|
||||
144000 51.706799 2000 3.2016943
|
||||
145000 52.239356 2000 3.3817709
|
||||
146000 52.769944 2000 3.4527239
|
||||
147000 53.30872 2000 3.5928733
|
||||
148000 53.847762 2000 3.7784682
|
||||
149000 54.387455 2000 3.6587944
|
||||
150000 54.931594 2000 3.7945669
|
||||
151000 55.470076 2000 3.5551557
|
||||
152000 56.01448 2000 3.6248848
|
||||
153000 56.552259 2000 3.7361463
|
||||
154000 57.092655 2000 3.8534319
|
||||
155000 57.635767 2000 4.0101408
|
||||
156000 58.180249 2000 3.7670652
|
||||
157000 58.724032 2000 3.1487676
|
||||
158000 59.262015 2000 2.980076
|
||||
159000 59.794312 2000 3.0350592
|
||||
160000 60.331617 2000 3.125389
|
||||
161000 60.861827 2000 2.7516115
|
||||
162000 61.396691 2000 2.413911
|
||||
163000 61.930145 2000 2.297713
|
||||
164000 62.466983 2000 2.3190806
|
||||
165000 63.00535 2000 2.2868879
|
||||
166000 63.546881 2000 2.1658547
|
||||
167000 64.091461 2000 1.7511071
|
||||
168000 64.63141 2000 1.4112478
|
||||
169000 65.17459 2000 1.3623558
|
||||
170000 65.719571 2000 1.3701579
|
||||
Loop time of 65.7196 on 1 procs for 150000 steps with 2000 atoms
|
||||
|
||||
98.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 32.424 | 32.424 | 32.424 | 0.0 | 49.34
|
||||
Neigh | 0.65326 | 0.65326 | 0.65326 | 0.0 | 0.99
|
||||
Comm | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.22
|
||||
Output | 0.26326 | 0.26326 | 0.26326 | 0.0 | 0.40
|
||||
Modify | 31.109 | 31.109 | 31.109 | 0.0 | 47.34
|
||||
Other | | 1.128 | | | 1.72
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15308 ave 15308 max 15308 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 15308
|
||||
Ave neighs/atom = 7.654
|
||||
Neighbor list builds = 367
|
||||
Dangerous builds = 0
|
||||
|
||||
# remove "plug" - need to redefine cylinder region & union
|
||||
|
||||
region cylreg delete
|
||||
region hopreg delete
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 cylreg conereg
|
||||
|
||||
unfix hopper3
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
run 100000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
170000 0 2000 1.3701579
|
||||
171000 0.54961146 2000 2.3724823
|
||||
172000 1.0905775 2000 3.5881441
|
||||
173000 1.6190656 2000 5.3771633
|
||||
174000 2.1428619 2000 7.5896471
|
||||
175000 2.6623327 2000 10.77251
|
||||
176000 3.1738773 2000 14.806868
|
||||
177000 3.6751053 2000 19.607624
|
||||
178000 4.17465 2000 25.426227
|
||||
179000 4.6736143 2000 32.23584
|
||||
180000 5.1769137 2000 39.930468
|
||||
181000 5.6766809 2000 47.686304
|
||||
182000 6.1722504 2000 56.506806
|
||||
183000 6.6603586 2000 66.514326
|
||||
184000 7.1473381 2000 77.554644
|
||||
185000 7.6343824 2000 89.224002
|
||||
186000 8.1170225 2000 102.07846
|
||||
187000 8.598305 2000 116.08141
|
||||
188000 9.0708108 2000 130.97964
|
||||
189000 9.5435695 2000 146.77806
|
||||
190000 10.015069 2000 162.79858
|
||||
191000 10.480992 2000 179.02052
|
||||
192000 10.941896 2000 196.26683
|
||||
193000 11.398748 2000 214.38928
|
||||
194000 11.856098 2000 232.32068
|
||||
195000 12.314324 2000 251.74644
|
||||
196000 12.765746 2000 272.25231
|
||||
197000 13.216453 2000 294.64075
|
||||
198000 13.663698 2000 318.32895
|
||||
199000 14.109901 2000 342.44005
|
||||
200000 14.560399 2000 368.35469
|
||||
201000 15.008158 2000 395.2465
|
||||
202000 15.460487 2000 422.63599
|
||||
203000 15.913115 2000 450.45248
|
||||
204000 16.363656 2000 479.60812
|
||||
205000 16.816929 2000 510.44155
|
||||
206000 17.265488 2000 543.25751
|
||||
207000 17.707782 2000 577.35928
|
||||
208000 18.151051 2000 612.29718
|
||||
209000 18.588363 2000 647.8951
|
||||
210000 19.027167 2000 683.79409
|
||||
211000 19.463213 2000 720.36556
|
||||
212000 19.901783 2000 759.27331
|
||||
213000 20.340436 2000 798.27302
|
||||
214000 20.775782 2000 837.93849
|
||||
215000 21.207465 2000 877.92945
|
||||
216000 21.641572 2000 919.62532
|
||||
217000 22.077351 2000 962.83509
|
||||
218000 22.517089 2000 1008.5243
|
||||
219000 22.948683 2000 1054.5769
|
||||
220000 23.381029 2000 1103.1843
|
||||
221000 23.809214 2000 1153.0349
|
||||
222000 24.246127 2000 1204.5599
|
||||
223000 24.677676 2000 1257.1367
|
||||
224000 25.113989 2000 1308.6735
|
||||
WARNING: Lost atoms: original 2000 current 1999 (../thermo.cpp:486)
|
||||
225000 25.549621 1999 1360.1205
|
||||
226000 25.977155 1998 1404.8405
|
||||
227000 26.406475 1996 1448.4869
|
||||
228000 26.832152 1992 1491.8112
|
||||
229000 27.25327 1985 1518.7013
|
||||
230000 27.672907 1971 1507.6699
|
||||
231000 28.086761 1965 1533.5096
|
||||
232000 28.500134 1948 1489.4128
|
||||
233000 28.912212 1933 1477.4536
|
||||
234000 29.320197 1915 1425.8398
|
||||
235000 29.723669 1904 1410.1451
|
||||
236000 30.124339 1892 1401.7595
|
||||
237000 30.523539 1880 1368.893
|
||||
238000 30.919483 1868 1341.8885
|
||||
239000 31.313194 1850 1286.7968
|
||||
240000 31.711659 1833 1219.5123
|
||||
241000 32.106468 1820 1173.3608
|
||||
242000 32.505486 1806 1106.0727
|
||||
243000 32.905579 1788 1035.912
|
||||
244000 33.303155 1779 1021.6147
|
||||
245000 33.696614 1767 969.40032
|
||||
246000 34.083545 1757 939.12022
|
||||
247000 34.472486 1739 840.9396
|
||||
248000 34.858907 1730 822.06575
|
||||
249000 35.248061 1719 762.11057
|
||||
250000 35.639608 1707 708.50308
|
||||
251000 36.029812 1700 692.12647
|
||||
252000 36.428881 1697 694.5812
|
||||
253000 36.821304 1686 652.36951
|
||||
254000 37.203008 1682 662.95256
|
||||
255000 37.576678 1677 637.34619
|
||||
256000 37.952398 1672 630.71277
|
||||
257000 38.336834 1669 641.87365
|
||||
258000 38.719421 1665 635.862
|
||||
259000 39.104236 1664 658.5339
|
||||
260000 39.484223 1662 669.95468
|
||||
261000 39.861203 1660 676.93495
|
||||
262000 40.240183 1657 681.72646
|
||||
263000 40.614974 1655 687.4078
|
||||
264000 40.99447 1651 681.61352
|
||||
265000 41.368018 1647 673.20622
|
||||
266000 41.740288 1644 677.30073
|
||||
267000 42.111704 1641 671.05897
|
||||
268000 42.479868 1639 689.55776
|
||||
269000 42.851008 1637 711.98809
|
||||
270000 43.22438 1633 705.29974
|
||||
Loop time of 43.2244 on 1 procs for 100000 steps with 1633 atoms
|
||||
|
||||
99.2% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 22.312 | 22.312 | 22.312 | 0.0 | 51.62
|
||||
Neigh | 0.47451 | 0.47451 | 0.47451 | 0.0 | 1.10
|
||||
Comm | 0.093822 | 0.093822 | 0.093822 | 0.0 | 0.22
|
||||
Output | 0.0028326 | 0.0028326 | 0.0028326 | 0.0 | 0.01
|
||||
Modify | 19.626 | 19.626 | 19.626 | 0.0 | 45.40
|
||||
Other | | 0.7152 | | | 1.65
|
||||
|
||||
Nlocal: 1633 ave 1633 max 1633 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 11358 ave 11358 max 11358 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 11358
|
||||
Ave neighs/atom = 6.955297
|
||||
Neighbor list builds = 244
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:01:53
|
||||
@ -1,633 +0,0 @@
|
||||
LAMMPS (15 Sep 2022)
|
||||
# pour particles into cone-shaped funnel, settle them, let them run out bottom
|
||||
|
||||
variable name string funnel_pour
|
||||
|
||||
thermo_modify flush yes
|
||||
units si
|
||||
variable PI equal 3.141592653589
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Geometry-related parameters
|
||||
###############################################
|
||||
|
||||
variable xlo equal 10
|
||||
variable xhi equal 40
|
||||
variable ylo equal 10
|
||||
variable yhi equal 40
|
||||
variable zlo equal -20
|
||||
variable zhi equal 50
|
||||
|
||||
variable xc equal 25
|
||||
variable yc equal 25
|
||||
|
||||
variable zconehi equal 50
|
||||
variable zconelo equal 10
|
||||
variable zcyllo equal 0
|
||||
variable radconelo equal 2
|
||||
variable radconehi equal 20
|
||||
|
||||
################################################
|
||||
# Particle sizes
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.25
|
||||
variable rhi equal 0.5
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.25
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.5
|
||||
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.5
|
||||
|
||||
###############################################
|
||||
# Granular contact parameters
|
||||
###############################################
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable density equal 1.0
|
||||
variable EYoung equal 10^5
|
||||
variable Poisson equal 2.0/7.0
|
||||
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+0.285714285714286))
|
||||
|
||||
variable gravity equal 1.0
|
||||
|
||||
variable reff equal 0.5*(${rhi}+${rlo})
|
||||
variable reff equal 0.5*(0.5+${rlo})
|
||||
variable reff equal 0.5*(0.5+0.25)
|
||||
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
|
||||
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
|
||||
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
|
||||
|
||||
## Typical way to set kn, kt, etc.:
|
||||
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
|
||||
variable kt equal 4.0*${GShear}/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
|
||||
|
||||
variable a equal (-2.0*log(${coeffRes})/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/3.141592653589)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 903.503751814138*0.5
|
||||
|
||||
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.05
|
||||
variable dt equal 0.00210943016014969*0.05
|
||||
timestep ${dt}
|
||||
timestep 0.000105471508007485
|
||||
|
||||
###############################################
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton off
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 50
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (10 10 -20) to (40 40 50)
|
||||
1 by 1 by 4 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.5 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 30, bins = 1 1 3
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/multi/newtoff
|
||||
stencil: full/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
# insertion region for fix/pour
|
||||
|
||||
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 25 10 30 50 side in units box
|
||||
|
||||
# define cone and cylinder regions - see lammps doc on region command
|
||||
# note new open options
|
||||
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
|
||||
|
||||
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
|
||||
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 conereg cylreg
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
|
||||
Particle insertion: 3000 every 59965 steps, 2000 by step 1
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:896)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
# Initial run to fill up the cone
|
||||
|
||||
run 20000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
0 0 0 -0
|
||||
1000 0.4194951 2000 -0
|
||||
2000 0.61516729 2000 -0
|
||||
3000 0.80702516 2000 -0
|
||||
4000 0.99253349 2000 -0
|
||||
5000 1.172741 2000 -0
|
||||
6000 1.3484682 2000 -0
|
||||
7000 1.5206253 2000 -0
|
||||
8000 1.6875025 2000 -0
|
||||
9000 1.8503087 2000 -0
|
||||
10000 2.0125622 2000 -0
|
||||
11000 2.0890872 2000 -0
|
||||
12000 2.1663582 2000 -0
|
||||
13000 2.2430386 2000 -0
|
||||
14000 2.320045 2000 -0
|
||||
15000 2.3989769 2000 -0
|
||||
16000 2.4824747 2000 -0
|
||||
17000 2.5693391 2000 -0
|
||||
18000 2.6595183 2000 -0
|
||||
19000 2.752627 2000 -0
|
||||
20000 2.8503071 2000 -0
|
||||
Loop time of 2.85034 on 4 procs for 20000 steps with 2000 atoms
|
||||
|
||||
98.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.04057 | 0.088166 | 0.18377 | 18.9 | 3.09
|
||||
Neigh | 0.0072649 | 0.014273 | 0.025073 | 5.5 | 0.50
|
||||
Comm | 0.097843 | 0.19506 | 0.29871 | 19.9 | 6.84
|
||||
Output | 0.00099986 | 0.0018246 | 0.0023299 | 1.2 | 0.06
|
||||
Modify | 0.68567 | 1.1174 | 1.9527 | 46.8 | 39.20
|
||||
Other | | 1.434 | | | 50.30
|
||||
|
||||
Nlocal: 500 ave 510 max 493 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Nghost: 154 ave 227 max 79 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 415.5 ave 610 max 258 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1662
|
||||
Ave neighs/atom = 0.831
|
||||
Neighbor list builds = 71
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 150000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
20000 0 2000 6652.2957
|
||||
21000 0.069761009 2000 6807.2201
|
||||
22000 0.14277925 2000 6973.9359
|
||||
23000 0.21755553 2000 7142.3648
|
||||
24000 0.29656838 2000 7276.9717
|
||||
25000 0.3791331 2000 7369.4191
|
||||
26000 0.46663378 2000 7497.6526
|
||||
27000 0.55670237 2000 7638.946
|
||||
28000 0.65212555 2000 7780.0339
|
||||
29000 0.75032507 2000 7881.8177
|
||||
30000 0.85580942 2000 7967.2641
|
||||
31000 0.93204785 2000 7994.9273
|
||||
32000 1.0168325 2000 7937.0672
|
||||
33000 1.1081585 2000 7774.0508
|
||||
34000 1.2084122 2000 7591.1511
|
||||
35000 1.3164174 2000 7357.5032
|
||||
36000 1.4326847 2000 7147.3776
|
||||
37000 1.5548919 2000 6980.0719
|
||||
38000 1.6806183 2000 6813.0872
|
||||
39000 1.8171138 2000 6657.0693
|
||||
40000 1.9655069 2000 6505.1155
|
||||
41000 2.0788398 2000 6330.2864
|
||||
42000 2.1972941 2000 6147.8022
|
||||
43000 2.3180177 2000 5932.9244
|
||||
44000 2.4424194 2000 5755.296
|
||||
45000 2.5679759 2000 5511.622
|
||||
46000 2.7042099 2000 5332.3171
|
||||
47000 2.8436403 2000 5162.4926
|
||||
48000 2.983017 2000 5044.5764
|
||||
49000 3.1228322 2000 4901.1141
|
||||
50000 3.2614172 2000 4731.1949
|
||||
51000 3.3835559 2000 4575.418
|
||||
52000 3.5097034 2000 4428.9425
|
||||
53000 3.6438561 2000 4291.7282
|
||||
54000 3.7823058 2000 4154.1885
|
||||
55000 3.9269393 2000 3994.9402
|
||||
56000 4.0761939 2000 3855.5977
|
||||
57000 4.2262191 2000 3672.9504
|
||||
58000 4.3809045 2000 3435.3395
|
||||
59000 4.5439971 2000 3200.7379
|
||||
60000 4.7111867 2000 2986.5411
|
||||
61000 4.8700167 2000 2747.3628
|
||||
62000 5.030656 2000 2542.0805
|
||||
63000 5.1932098 2000 2336.7687
|
||||
64000 5.3585095 2000 2151.6388
|
||||
65000 5.5278279 2000 1933.6773
|
||||
66000 5.7032072 2000 1699.0747
|
||||
67000 5.8804545 2000 1467.7209
|
||||
68000 6.0598984 2000 1227.3577
|
||||
69000 6.2471961 2000 1016.2766
|
||||
70000 6.4413532 2000 812.90843
|
||||
71000 6.615215 2000 632.88108
|
||||
72000 6.7897335 2000 470.67731
|
||||
73000 6.964705 2000 360.47748
|
||||
74000 7.1361808 2000 286.10584
|
||||
75000 7.3068097 2000 229.70386
|
||||
76000 7.4771974 2000 179.62654
|
||||
77000 7.6485358 2000 142.40417
|
||||
78000 7.8200771 2000 113.55745
|
||||
79000 7.9923688 2000 93.787669
|
||||
80000 8.164219 2000 80.646319
|
||||
81000 8.3372059 2000 70.944319
|
||||
82000 8.5130035 2000 59.2275
|
||||
83000 8.6877383 2000 49.633808
|
||||
84000 8.8675712 2000 42.882698
|
||||
85000 9.0509682 2000 36.841824
|
||||
86000 9.2393665 2000 31.776681
|
||||
87000 9.4296116 2000 28.25076
|
||||
88000 9.622196 2000 25.228966
|
||||
89000 9.8176023 2000 22.593627
|
||||
90000 10.01325 2000 21.15796
|
||||
91000 10.204474 2000 19.941629
|
||||
92000 10.399553 2000 18.375654
|
||||
93000 10.596683 2000 17.056701
|
||||
94000 10.796988 2000 16.192511
|
||||
95000 10.998545 2000 15.572922
|
||||
96000 11.200614 2000 14.827788
|
||||
97000 11.402484 2000 13.919613
|
||||
98000 11.606219 2000 13.19525
|
||||
99000 11.81042 2000 11.993376
|
||||
100000 12.018294 2000 11.258787
|
||||
101000 12.223702 2000 10.641688
|
||||
102000 12.432026 2000 10.430435
|
||||
103000 12.640962 2000 9.518069
|
||||
104000 12.849109 2000 9.1332086
|
||||
105000 13.05872 2000 9.2151611
|
||||
106000 13.269956 2000 9.0035132
|
||||
107000 13.481882 2000 8.7835861
|
||||
108000 13.693895 2000 8.5124479
|
||||
109000 13.906381 2000 8.2975453
|
||||
110000 14.120217 2000 8.3483043
|
||||
111000 14.332078 2000 8.4658572
|
||||
112000 14.54349 2000 8.4771784
|
||||
113000 14.755719 2000 7.8937975
|
||||
114000 14.968619 2000 7.2472953
|
||||
115000 15.180485 2000 6.5812074
|
||||
116000 15.394405 2000 5.5651566
|
||||
117000 15.607523 2000 5.3015807
|
||||
118000 15.821873 2000 5.0133941
|
||||
119000 16.035675 2000 4.8746036
|
||||
120000 16.24964 2000 4.9133073
|
||||
121000 16.462102 2000 4.3337392
|
||||
122000 16.676371 2000 4.3374836
|
||||
123000 16.890252 2000 4.3721818
|
||||
124000 17.106594 2000 4.3894508
|
||||
125000 17.321433 2000 4.1811774
|
||||
126000 17.536692 2000 4.3011002
|
||||
127000 17.748238 2000 4.442228
|
||||
128000 17.962609 2000 4.6170394
|
||||
129000 18.175315 2000 4.8184318
|
||||
130000 18.389056 2000 4.8442096
|
||||
131000 18.600872 2000 4.9668117
|
||||
132000 18.81412 2000 4.8364562
|
||||
133000 19.027514 2000 4.6658645
|
||||
134000 19.23975 2000 4.5758487
|
||||
135000 19.451085 2000 4.7251949
|
||||
136000 19.663874 2000 4.5846492
|
||||
137000 19.87624 2000 4.7565986
|
||||
138000 20.088654 2000 4.8186623
|
||||
139000 20.29935 2000 4.6571647
|
||||
140000 20.510911 2000 4.0730143
|
||||
141000 20.722072 2000 4.0605542
|
||||
142000 20.933113 2000 4.1457179
|
||||
143000 21.143916 2000 4.3418042
|
||||
144000 21.353873 2000 4.0323813
|
||||
145000 21.567015 2000 3.8064958
|
||||
146000 21.781334 2000 3.1802044
|
||||
147000 21.996799 2000 2.7947641
|
||||
148000 22.209808 2000 2.7384164
|
||||
149000 22.423177 2000 2.7428829
|
||||
150000 22.638044 2000 2.7802186
|
||||
151000 22.851676 2000 2.6703451
|
||||
152000 23.065354 2000 2.3357647
|
||||
153000 23.278882 2000 1.9855305
|
||||
154000 23.494254 2000 1.9442713
|
||||
155000 23.708192 2000 1.7348027
|
||||
156000 23.923005 2000 1.5699942
|
||||
157000 24.13827 2000 1.5224944
|
||||
158000 24.352068 2000 1.4850914
|
||||
159000 24.565616 2000 1.4461048
|
||||
160000 24.779118 2000 1.3759525
|
||||
161000 24.99111 2000 0.83754463
|
||||
162000 25.205935 2000 0.7952922
|
||||
163000 25.420817 2000 0.69670143
|
||||
164000 25.632672 2000 0.66253723
|
||||
165000 25.846901 2000 0.64602969
|
||||
166000 26.060074 2000 0.60229858
|
||||
167000 26.273714 2000 0.5757589
|
||||
168000 26.484855 2000 0.5996023
|
||||
169000 26.698151 2000 0.62130448
|
||||
170000 26.911208 2000 0.63888277
|
||||
Loop time of 26.9112 on 4 procs for 150000 steps with 2000 atoms
|
||||
|
||||
95.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.5517 | 8.6135 | 10.872 | 82.7 | 32.01
|
||||
Neigh | 0.092491 | 0.15402 | 0.19598 | 9.7 | 0.57
|
||||
Comm | 2.0054 | 3.8686 | 4.6494 | 55.0 | 14.38
|
||||
Output | 0.0047033 | 0.0096766 | 0.016452 | 4.6 | 0.04
|
||||
Modify | 5.6498 | 7.9588 | 9.4012 | 49.7 | 29.57
|
||||
Other | | 6.307 | | | 23.43
|
||||
|
||||
Nlocal: 500 ave 538 max 419 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Nghost: 445.5 ave 688 max 200 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 4500.25 ave 5610 max 3443 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 18001
|
||||
Ave neighs/atom = 9.0005
|
||||
Neighbor list builds = 362
|
||||
Dangerous builds = 0
|
||||
|
||||
# remove "plug" - need to redefine cylinder region & union
|
||||
|
||||
region cylreg delete
|
||||
region hopreg delete
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 cylreg conereg
|
||||
|
||||
unfix hopper3
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
run 100000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
170000 0 2000 0.63888277
|
||||
171000 0.21419748 2000 1.4139245
|
||||
172000 0.42844271 2000 2.2400138
|
||||
173000 0.64333145 2000 3.8034979
|
||||
174000 0.85456696 2000 6.116727
|
||||
175000 1.0672981 2000 8.9536458
|
||||
176000 1.2790911 2000 12.74348
|
||||
177000 1.491721 2000 17.410816
|
||||
178000 1.7033452 2000 22.879174
|
||||
179000 1.9168047 2000 28.966022
|
||||
180000 2.1329071 2000 35.449239
|
||||
181000 2.3490841 2000 42.694882
|
||||
182000 2.565508 2000 50.913279
|
||||
183000 2.780369 2000 60.098465
|
||||
184000 2.9967771 2000 70.133474
|
||||
185000 3.2116891 2000 80.950013
|
||||
186000 3.4248923 2000 92.495525
|
||||
187000 3.6394206 2000 104.83034
|
||||
188000 3.8527533 2000 118.04659
|
||||
189000 4.0650838 2000 132.7403
|
||||
190000 4.2781031 2000 148.31955
|
||||
191000 4.476226 2000 164.26321
|
||||
192000 4.6750263 2000 180.6933
|
||||
193000 4.8710737 2000 197.72012
|
||||
194000 5.0677642 2000 215.43637
|
||||
195000 5.2639974 2000 234.29738
|
||||
196000 5.4599746 2000 254.03407
|
||||
197000 5.6534894 2000 274.58626
|
||||
198000 5.8462402 2000 296.88915
|
||||
199000 6.0400194 2000 320.45001
|
||||
200000 6.2329415 2000 344.75891
|
||||
201000 6.4235068 2000 370.14016
|
||||
202000 6.6142055 2000 395.72827
|
||||
203000 6.8048206 2000 420.42026
|
||||
204000 6.9987454 2000 446.08079
|
||||
205000 7.1925778 2000 473.62963
|
||||
206000 7.3846227 2000 501.05693
|
||||
207000 7.5775122 2000 530.40427
|
||||
208000 7.77052 2000 560.62015
|
||||
209000 7.964984 2000 593.00113
|
||||
210000 8.1601405 2000 626.36661
|
||||
211000 8.3504978 2000 661.34861
|
||||
212000 8.5425141 2000 697.41001
|
||||
213000 8.736112 2000 735.12299
|
||||
214000 8.9267615 2000 773.89126
|
||||
215000 9.1154738 2000 813.83268
|
||||
216000 9.3019826 2000 854.63669
|
||||
217000 9.4878433 2000 896.59089
|
||||
218000 9.6739682 2000 938.70251
|
||||
219000 9.8566518 2000 982.10773
|
||||
220000 10.042289 2000 1025.2953
|
||||
221000 10.227275 2000 1069.8382
|
||||
222000 10.412363 2000 1115.4449
|
||||
223000 10.602757 2000 1161.6742
|
||||
224000 10.789101 2000 1211.289
|
||||
225000 10.974854 2000 1262.8074
|
||||
226000 11.157089 2000 1316.6353
|
||||
227000 11.337044 2000 1370.7434
|
||||
WARNING: Lost atoms: original 2000 current 1991 (../thermo.cpp:486)
|
||||
228000 11.518718 1991 1382.0924
|
||||
229000 11.700488 1986 1407.1543
|
||||
230000 11.883057 1975 1415.708
|
||||
231000 12.063962 1968 1430.6498
|
||||
232000 12.246917 1957 1421.0352
|
||||
233000 12.429345 1939 1376.0322
|
||||
234000 12.6113 1925 1350.1292
|
||||
235000 12.791233 1912 1337.0529
|
||||
236000 12.968444 1893 1273.2219
|
||||
237000 13.146668 1879 1207.0473
|
||||
238000 13.327542 1861 1132.0109
|
||||
239000 13.50936 1846 1083.1042
|
||||
240000 13.693504 1826 1004.3265
|
||||
241000 13.863443 1819 989.36186
|
||||
242000 14.03294 1812 983.26132
|
||||
243000 14.20032 1805 985.79932
|
||||
244000 14.366236 1794 936.34844
|
||||
245000 14.532759 1784 889.17423
|
||||
246000 14.703029 1770 846.65018
|
||||
247000 14.873941 1753 751.16306
|
||||
248000 15.045272 1740 709.23095
|
||||
249000 15.217896 1732 687.61586
|
||||
250000 15.388727 1721 638.82967
|
||||
251000 15.558032 1714 618.71543
|
||||
252000 15.725309 1709 611.25444
|
||||
253000 15.888727 1705 606.6846
|
||||
254000 16.050605 1702 601.7236
|
||||
255000 16.212982 1697 575.97244
|
||||
256000 16.378352 1695 577.1712
|
||||
257000 16.547488 1691 576.93668
|
||||
258000 16.718964 1688 586.63687
|
||||
259000 16.892601 1686 581.52487
|
||||
260000 17.066036 1682 566.49544
|
||||
261000 17.22488 1681 586.18628
|
||||
262000 17.379249 1678 582.11927
|
||||
263000 17.534079 1675 589.96041
|
||||
264000 17.690288 1672 577.55581
|
||||
265000 17.847805 1669 570.45998
|
||||
266000 18.006261 1666 574.0576
|
||||
267000 18.1674 1662 578.07385
|
||||
268000 18.326753 1660 587.65705
|
||||
269000 18.488052 1657 584.43358
|
||||
270000 18.647474 1654 591.22601
|
||||
Loop time of 18.6475 on 4 procs for 100000 steps with 1654 atoms
|
||||
|
||||
94.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.7714 | 6.1879 | 8.8765 | 88.8 | 33.18
|
||||
Neigh | 0.094692 | 0.11244 | 0.13298 | 4.6 | 0.60
|
||||
Comm | 1.2471 | 2.918 | 3.5873 | 57.0 | 15.65
|
||||
Output | 0.0013438 | 0.0067176 | 0.014709 | 6.0 | 0.04
|
||||
Modify | 4.4355 | 5.0416 | 5.5692 | 21.9 | 27.04
|
||||
Other | | 4.381 | | | 23.49
|
||||
|
||||
Nlocal: 413.5 ave 429 max 408 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 408.25 ave 653 max 182 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 3486.25 ave 4367 max 2213 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 13945
|
||||
Ave neighs/atom = 8.4310762
|
||||
Neighbor list builds = 227
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:48
|
||||
@ -1,632 +0,0 @@
|
||||
LAMMPS (15 Sep 2022)
|
||||
variable name string mixer
|
||||
|
||||
thermo_modify flush yes
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Particle parameters
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.3
|
||||
variable rhi equal 0.6
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.3
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.6
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.6
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable kn equal 10^5
|
||||
variable kt equal 0.2*${kn}
|
||||
variable kt equal 0.2*100000
|
||||
|
||||
variable gravity equal 1.0
|
||||
variable density equal 1.0
|
||||
|
||||
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
|
||||
variable a equal (-2.0*log(${coeffRes})/PI)^2
|
||||
variable a equal (-2.0*log(0.1)/PI)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 806.699778405191*0.5
|
||||
|
||||
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.02
|
||||
variable dt equal 0.00236257621510454*0.02
|
||||
timestep ${dt}
|
||||
timestep 4.72515243020908e-05
|
||||
|
||||
###############################################
|
||||
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton on
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block 0 20 0 20 0 20
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (0 0 0) to (20 20 20)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.6 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 20, bins = 1 1 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton on, size, history
|
||||
pair build: half/size/multi/newton
|
||||
stencil: half/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
region insreg cylinder z 10 10 8 10 18 side in units box
|
||||
region cylreg cylinder z 10 10 10 0 20 side in units box
|
||||
|
||||
variable theta equal (step/400000)*2*PI
|
||||
|
||||
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
|
||||
region mixer intersect 3 cylreg b1 b2 side in
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
|
||||
|
||||
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
|
||||
Particle insertion: 444 every 84653 steps, 1000 by step 169307
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke v_theta
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:896)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
run 200000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
0 0 0 -0 0
|
||||
1000 0.10672296 444 -0 0.015707963
|
||||
2000 0.2090638 444 -0 0.031415927
|
||||
3000 0.31029663 444 -0 0.04712389
|
||||
4000 0.41047624 444 -0 0.062831853
|
||||
5000 0.51132361 444 -0 0.078539816
|
||||
6000 0.61279172 444 -0 0.09424778
|
||||
7000 0.71396622 444 -0 0.10995574
|
||||
8000 0.81644319 444 -0 0.12566371
|
||||
9000 0.91730959 444 -0 0.14137167
|
||||
10000 1.0181635 444 -0 0.15707963
|
||||
11000 1.1182214 444 -0 0.1727876
|
||||
12000 1.2190013 444 -0 0.18849556
|
||||
13000 1.3196138 444 -0 0.20420352
|
||||
14000 1.4183593 444 -0 0.21991149
|
||||
15000 1.5178458 444 -0 0.23561945
|
||||
16000 1.6169535 444 -0 0.25132741
|
||||
17000 1.7219188 444 -0 0.26703538
|
||||
18000 1.8266303 444 -0 0.28274334
|
||||
19000 1.9331589 444 -0 0.2984513
|
||||
20000 2.0392693 444 -0 0.31415927
|
||||
21000 2.1457521 444 -0 0.32986723
|
||||
22000 2.2507526 444 -0 0.34557519
|
||||
23000 2.3548243 444 -0 0.36128316
|
||||
24000 2.4606335 444 -0 0.37699112
|
||||
25000 2.5657643 444 -0 0.39269908
|
||||
26000 2.6698254 444 -0 0.40840704
|
||||
27000 2.7732221 444 -0 0.42411501
|
||||
28000 2.8766441 444 -0 0.43982297
|
||||
29000 2.9801547 444 -0 0.45553093
|
||||
30000 3.0839748 444 -0 0.4712389
|
||||
31000 3.1880063 444 -0 0.48694686
|
||||
32000 3.2923439 444 -0 0.50265482
|
||||
33000 3.3969501 444 -0 0.51836279
|
||||
34000 3.5012646 444 -0 0.53407075
|
||||
35000 3.6057831 444 -0 0.54977871
|
||||
36000 3.7098273 444 -0 0.56548668
|
||||
37000 3.8146061 444 -0 0.58119464
|
||||
38000 3.9215588 444 -0 0.5969026
|
||||
39000 4.0474026 444 -0 0.61261057
|
||||
40000 4.1544945 444 -0 0.62831853
|
||||
41000 4.2605761 444 -0 0.64402649
|
||||
42000 4.3665287 444 -0 0.65973446
|
||||
43000 4.4728216 444 -0 0.67544242
|
||||
44000 4.5782483 444 -0 0.69115038
|
||||
45000 4.6833043 444 -0 0.70685835
|
||||
46000 4.7902207 444 -0 0.72256631
|
||||
47000 4.8968527 444 -0 0.73827427
|
||||
48000 5.0035027 444 -0 0.75398224
|
||||
49000 5.1117191 444 -0 0.7696902
|
||||
50000 5.2186233 444 -0 0.78539816
|
||||
51000 5.3244005 444 -0 0.80110613
|
||||
52000 5.4316153 444 -0 0.81681409
|
||||
53000 5.5381785 444 -0 0.83252205
|
||||
54000 5.6458179 444 -0 0.84823002
|
||||
55000 5.759203 444 -0 0.86393798
|
||||
56000 5.8779849 444 -0 0.87964594
|
||||
57000 5.9953108 444 -0 0.89535391
|
||||
58000 6.1115532 444 -0 0.91106187
|
||||
59000 6.2298342 444 -0 0.92676983
|
||||
60000 6.3474382 444 -0 0.9424778
|
||||
61000 6.4642217 444 -0 0.95818576
|
||||
62000 6.5815141 444 -0 0.97389372
|
||||
63000 6.6999766 444 -0 0.98960169
|
||||
64000 6.8181369 444 -0 1.0053096
|
||||
65000 6.9368124 444 -0 1.0210176
|
||||
66000 7.0560733 444 -0 1.0367256
|
||||
67000 7.1761749 444 -0 1.0524335
|
||||
68000 7.2942246 444 -0 1.0681415
|
||||
69000 7.4146786 444 -0 1.0838495
|
||||
70000 7.5364025 444 -0 1.0995574
|
||||
71000 7.6565177 444 -0 1.1152654
|
||||
72000 7.7776652 444 -0 1.1309734
|
||||
73000 7.8972494 444 -0 1.1466813
|
||||
74000 8.0183599 444 -0 1.1623893
|
||||
75000 8.1423045 444 -0 1.1780972
|
||||
76000 8.2667013 444 -0 1.1938052
|
||||
77000 8.3876604 444 -0 1.2095132
|
||||
78000 8.5095993 444 -0 1.2252211
|
||||
79000 8.6317663 444 -0 1.2409291
|
||||
80000 8.7562108 444 -0 1.2566371
|
||||
81000 8.8812625 444 -0 1.272345
|
||||
82000 9.006825 444 -0 1.288053
|
||||
83000 9.1310939 444 -0 1.303761
|
||||
84000 9.2540049 444 -0 1.3194689
|
||||
85000 9.4210019 888 -0 1.3351769
|
||||
86000 9.6509014 888 -0 1.3508848
|
||||
87000 9.8827304 888 -0 1.3665928
|
||||
88000 10.113857 888 -0 1.3823008
|
||||
89000 10.34324 888 -0 1.3980087
|
||||
90000 10.574203 888 -0 1.4137167
|
||||
91000 10.806069 888 -0 1.4294247
|
||||
92000 11.037044 888 -0 1.4451326
|
||||
93000 11.262596 888 -0 1.4608406
|
||||
94000 11.490532 888 -0 1.4765485
|
||||
95000 11.716452 888 -0 1.4922565
|
||||
96000 11.943883 888 -0 1.5079645
|
||||
97000 12.171353 888 -0 1.5236724
|
||||
98000 12.396787 888 -0 1.5393804
|
||||
99000 12.623788 888 -0 1.5550884
|
||||
100000 12.849633 888 -0 1.5707963
|
||||
101000 13.082904 888 -0 1.5865043
|
||||
102000 13.316986 888 -0 1.6022123
|
||||
103000 13.54777 888 -0 1.6179202
|
||||
104000 13.77928 888 -0 1.6336282
|
||||
105000 14.014818 888 -0 1.6493361
|
||||
106000 14.250986 888 -0 1.6650441
|
||||
107000 14.485754 888 -0 1.6807521
|
||||
108000 14.720106 888 -0 1.69646
|
||||
109000 14.970869 888 -0 1.712168
|
||||
110000 15.219203 888 -0 1.727876
|
||||
111000 15.469876 888 -0 1.7435839
|
||||
112000 15.721351 888 -0 1.7592919
|
||||
113000 15.972099 888 -0 1.7749998
|
||||
114000 16.222357 888 -0 1.7907078
|
||||
115000 16.474863 888 -0 1.8064158
|
||||
116000 16.725352 888 -0 1.8221237
|
||||
117000 16.979634 888 -0 1.8378317
|
||||
118000 17.231379 888 -0 1.8535397
|
||||
119000 17.483691 888 -0 1.8692476
|
||||
120000 17.737897 888 -0 1.8849556
|
||||
121000 17.991241 888 -0 1.9006636
|
||||
122000 18.245626 888 -0 1.9163715
|
||||
123000 18.499984 888 -0 1.9320795
|
||||
124000 18.754367 888 -0 1.9477874
|
||||
125000 19.006448 888 -0 1.9634954
|
||||
126000 19.260545 888 -0 1.9792034
|
||||
127000 19.513633 888 -0 1.9949113
|
||||
128000 19.769389 888 -0 2.0106193
|
||||
129000 20.025088 888 -0 2.0263273
|
||||
130000 20.277534 888 -0 2.0420352
|
||||
131000 20.529284 888 -0 2.0577432
|
||||
132000 20.785132 888 -0 2.0734512
|
||||
133000 21.038442 888 -0 2.0891591
|
||||
134000 21.293932 888 -0 2.1048671
|
||||
135000 21.545354 888 -0 2.120575
|
||||
136000 21.799547 888 -0 2.136283
|
||||
137000 22.053639 888 -0 2.151991
|
||||
138000 22.310106 888 -0 2.1676989
|
||||
139000 22.569362 888 -0 2.1834069
|
||||
140000 22.829416 888 -0 2.1991149
|
||||
141000 23.089132 888 -0 2.2148228
|
||||
142000 23.345737 888 -0 2.2305308
|
||||
143000 23.60621 888 -0 2.2462387
|
||||
144000 23.867414 888 -0 2.2619467
|
||||
145000 24.132954 888 -0 2.2776547
|
||||
146000 24.39395 888 -0 2.2933626
|
||||
147000 24.657881 888 -0 2.3090706
|
||||
148000 24.918563 888 -0 2.3247786
|
||||
149000 25.177446 888 -0 2.3404865
|
||||
150000 25.446598 888 -0 2.3561945
|
||||
151000 25.715494 888 -0 2.3719025
|
||||
152000 25.985991 888 -0 2.3876104
|
||||
153000 26.256676 888 -0 2.4033184
|
||||
154000 26.525639 888 -0 2.4190263
|
||||
155000 26.82656 888 -0 2.4347343
|
||||
156000 27.157272 888 -0 2.4504423
|
||||
157000 27.481755 888 -0 2.4661502
|
||||
158000 27.80198 888 -0 2.4818582
|
||||
159000 28.123258 888 -0 2.4975662
|
||||
160000 28.437502 888 -0 2.5132741
|
||||
161000 28.756496 888 -0 2.5289821
|
||||
162000 29.080609 888 -0 2.54469
|
||||
163000 29.399252 888 -0 2.560398
|
||||
164000 29.718986 888 -0 2.576106
|
||||
165000 30.045206 888 -0 2.5918139
|
||||
166000 30.365168 888 -0 2.6075219
|
||||
167000 30.684007 888 -0 2.6232299
|
||||
168000 31.006154 888 -0 2.6389378
|
||||
169000 31.330336 888 -0 2.6546458
|
||||
170000 31.681761 1000 -0 2.6703538
|
||||
171000 32.049778 1000 -0 2.6860617
|
||||
172000 32.421067 1000 -0 2.7017697
|
||||
173000 32.79935 1000 -0 2.7174776
|
||||
174000 33.178002 1000 -0 2.7331856
|
||||
175000 33.54236 1000 -0 2.7488936
|
||||
176000 33.904734 1000 -0 2.7646015
|
||||
177000 34.269671 1000 -0 2.7803095
|
||||
178000 34.633106 1000 -0 2.7960175
|
||||
179000 35.001441 1000 -0 2.8117254
|
||||
180000 35.374769 1000 -0 2.8274334
|
||||
181000 35.742362 1000 -0 2.8431414
|
||||
182000 36.115908 1000 -0 2.8588493
|
||||
183000 36.490149 1000 -0 2.8745573
|
||||
184000 36.866289 1000 -0 2.8902652
|
||||
185000 37.252911 1000 -0 2.9059732
|
||||
186000 37.644586 1000 -0 2.9216812
|
||||
187000 38.028002 1000 -0 2.9373891
|
||||
188000 38.40724 1000 -0 2.9530971
|
||||
189000 38.77431 1000 -0 2.9688051
|
||||
190000 39.14138 1000 -0 2.984513
|
||||
191000 39.519083 1000 -0 3.000221
|
||||
192000 39.895243 1000 -0 3.0159289
|
||||
193000 40.237532 1000 -0 3.0316369
|
||||
194000 40.587663 1000 -0 3.0473449
|
||||
195000 40.939032 1000 -0 3.0630528
|
||||
196000 41.290257 1000 -0 3.0787608
|
||||
197000 41.643778 1000 -0 3.0944688
|
||||
198000 41.992818 1000 -0 3.1101767
|
||||
199000 42.335934 1000 -0 3.1258847
|
||||
200000 42.681071 1000 -0 3.1415927
|
||||
Loop time of 42.6811 on 1 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 19130.397 tau/day, 4685.915 timesteps/s, 4.686 Matom-step/s
|
||||
98.5% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.6365 | 2.6365 | 2.6365 | 0.0 | 6.18
|
||||
Neigh | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.12
|
||||
Comm | 0.52007 | 0.52007 | 0.52007 | 0.0 | 1.22
|
||||
Output | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.05
|
||||
Modify | 38.71 | 38.71 | 38.71 | 0.0 | 90.70
|
||||
Other | | 0.7407 | | | 1.74
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 183 ave 183 max 183 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3757 ave 3757 max 3757 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3757
|
||||
Ave neighs/atom = 3.757
|
||||
Neighbor list builds = 200
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 200000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
200000 0 1000 1.0515941 3.1415927
|
||||
201000 0.35477257 1000 1.0348185 3.1573006
|
||||
202000 0.71436123 1000 1.0220859 3.1730086
|
||||
203000 1.0642832 1000 1.0225785 3.1887165
|
||||
204000 1.4165213 1000 1.0206121 3.2044245
|
||||
205000 1.7728133 1000 1.009961 3.2201325
|
||||
206000 2.1279101 1000 0.9993323 3.2358404
|
||||
207000 2.480623 1000 0.99602628 3.2515484
|
||||
208000 2.8321106 1000 0.98341818 3.2672564
|
||||
209000 3.2138945 1000 0.96700718 3.2829643
|
||||
210000 3.5921146 1000 0.95226699 3.2986723
|
||||
211000 3.9643569 1000 0.93911691 3.3143802
|
||||
212000 4.3368151 1000 0.92920029 3.3300882
|
||||
213000 4.7130192 1000 0.91893472 3.3457962
|
||||
214000 5.0881313 1000 0.90873324 3.3615041
|
||||
215000 5.4660106 1000 0.88925817 3.3772121
|
||||
216000 5.8455926 1000 0.89108236 3.3929201
|
||||
217000 6.2204827 1000 0.90176711 3.408628
|
||||
218000 6.6046736 1000 0.90149435 3.424336
|
||||
219000 6.9931145 1000 0.89629307 3.440044
|
||||
220000 7.3771565 1000 0.90390589 3.4557519
|
||||
221000 7.7635603 1000 0.87858148 3.4714599
|
||||
222000 8.1502771 1000 0.88862314 3.4871678
|
||||
223000 8.5393557 1000 0.90394098 3.5028758
|
||||
224000 8.9327212 1000 0.91005462 3.5185838
|
||||
225000 9.315331 1000 0.91753865 3.5342917
|
||||
226000 9.6930994 1000 0.91741233 3.5499997
|
||||
227000 10.077148 1000 0.9041879 3.5657077
|
||||
228000 10.463223 1000 0.9085712 3.5814156
|
||||
229000 10.850271 1000 0.8937854 3.5971236
|
||||
230000 11.230235 1000 0.88740571 3.6128316
|
||||
231000 11.61003 1000 0.88350028 3.6285395
|
||||
232000 11.988134 1000 0.88344474 3.6442475
|
||||
233000 12.365856 1000 0.88003311 3.6599554
|
||||
234000 12.745397 1000 0.87416727 3.6756634
|
||||
235000 13.120344 1000 0.86154585 3.6913714
|
||||
236000 13.489521 1000 0.85705071 3.7070793
|
||||
237000 13.858736 1000 0.85297378 3.7227873
|
||||
238000 14.230242 1000 0.84879486 3.7384953
|
||||
239000 14.609692 1000 0.86978407 3.7542032
|
||||
240000 14.998899 1000 0.86758733 3.7699112
|
||||
241000 15.40773 1000 0.86123097 3.7856191
|
||||
242000 15.81537 1000 0.86088136 3.8013271
|
||||
243000 16.221448 1000 0.85270311 3.8170351
|
||||
244000 16.619008 1000 0.8524395 3.832743
|
||||
245000 17.003986 1000 0.84054009 3.848451
|
||||
246000 17.380362 1000 0.82623612 3.864159
|
||||
247000 17.756477 1000 0.82787746 3.8798669
|
||||
248000 18.136456 1000 0.83027177 3.8955749
|
||||
249000 18.521277 1000 0.83307565 3.9112829
|
||||
250000 18.906407 1000 0.82612362 3.9269908
|
||||
251000 19.28348 1000 0.8404639 3.9426988
|
||||
252000 19.66549 1000 0.83550946 3.9584067
|
||||
253000 20.053842 1000 0.81516472 3.9741147
|
||||
254000 20.451357 1000 0.79127421 3.9898227
|
||||
255000 20.844416 1000 0.78373024 4.0055306
|
||||
256000 21.228637 1000 0.79885661 4.0212386
|
||||
257000 21.613641 1000 0.80322118 4.0369466
|
||||
258000 21.99162 1000 0.79861523 4.0526545
|
||||
259000 22.367158 1000 0.79216962 4.0683625
|
||||
260000 22.746158 1000 0.79543097 4.0840704
|
||||
261000 23.125626 1000 0.79394211 4.0997784
|
||||
262000 23.504282 1000 0.79269346 4.1154864
|
||||
263000 23.883609 1000 0.80022854 4.1311943
|
||||
264000 24.261864 1000 0.79885184 4.1469023
|
||||
265000 24.639269 1000 0.79595018 4.1626103
|
||||
266000 25.016335 1000 0.78191184 4.1783182
|
||||
267000 25.389754 1000 0.76329279 4.1940262
|
||||
268000 25.762053 1000 0.7342663 4.2097342
|
||||
269000 26.133966 1000 0.72303366 4.2254421
|
||||
270000 26.511157 1000 0.70016481 4.2411501
|
||||
271000 26.888842 1000 0.68891731 4.256858
|
||||
272000 27.26804 1000 0.68545775 4.272566
|
||||
273000 27.644067 1000 0.68712156 4.288274
|
||||
274000 28.024704 1000 0.69249813 4.3039819
|
||||
275000 28.404842 1000 0.70187847 4.3196899
|
||||
276000 28.785799 1000 0.70679419 4.3353979
|
||||
277000 29.165857 1000 0.70955357 4.3511058
|
||||
278000 29.545291 1000 0.70183408 4.3668138
|
||||
279000 29.926113 1000 0.69979273 4.3825218
|
||||
280000 30.302095 1000 0.70822139 4.3982297
|
||||
281000 30.684406 1000 0.71629209 4.4139377
|
||||
282000 31.065873 1000 0.73094905 4.4296456
|
||||
283000 31.445972 1000 0.74554115 4.4453536
|
||||
284000 31.828184 1000 0.74390104 4.4610616
|
||||
285000 32.207807 1000 0.74675359 4.4767695
|
||||
286000 32.58802 1000 0.75330713 4.4924775
|
||||
287000 32.964457 1000 0.75525926 4.5081855
|
||||
288000 33.343222 1000 0.75174884 4.5238934
|
||||
289000 33.717663 1000 0.74062375 4.5396014
|
||||
290000 34.094722 1000 0.72784613 4.5553093
|
||||
291000 34.46982 1000 0.72151574 4.5710173
|
||||
292000 34.843777 1000 0.71712409 4.5867253
|
||||
293000 35.208307 1000 0.71803758 4.6024332
|
||||
294000 35.576207 1000 0.71002715 4.6181412
|
||||
295000 35.942972 1000 0.7070911 4.6338492
|
||||
296000 36.3107 1000 0.71082175 4.6495571
|
||||
297000 36.682044 1000 0.70438977 4.6652651
|
||||
298000 37.054664 1000 0.70240345 4.6809731
|
||||
299000 37.424717 1000 0.70525357 4.696681
|
||||
300000 37.796148 1000 0.70636846 4.712389
|
||||
301000 38.166828 1000 0.70443346 4.7280969
|
||||
302000 38.538428 1000 0.71187973 4.7438049
|
||||
303000 38.907221 1000 0.71047139 4.7595129
|
||||
304000 39.280263 1000 0.71405925 4.7752208
|
||||
305000 39.652902 1000 0.71277063 4.7909288
|
||||
306000 40.02752 1000 0.72005331 4.8066368
|
||||
307000 40.402955 1000 0.72466112 4.8223447
|
||||
308000 40.784177 1000 0.72001329 4.8380527
|
||||
309000 41.173226 1000 0.70611982 4.8537606
|
||||
310000 41.559195 1000 0.70810918 4.8694686
|
||||
311000 41.946697 1000 0.70377166 4.8851766
|
||||
312000 42.337059 1000 0.70434458 4.9008845
|
||||
313000 42.728304 1000 0.70707385 4.9165925
|
||||
314000 43.120803 1000 0.71412995 4.9323005
|
||||
315000 43.510705 1000 0.72228946 4.9480084
|
||||
316000 43.901867 1000 0.72715835 4.9637164
|
||||
317000 44.295667 1000 0.73833476 4.9794244
|
||||
318000 44.687503 1000 0.75953014 4.9951323
|
||||
319000 45.077121 1000 0.76413836 5.0108403
|
||||
320000 45.465317 1000 0.76745045 5.0265482
|
||||
321000 45.86931 1000 0.75813288 5.0422562
|
||||
322000 46.277029 1000 0.75324661 5.0579642
|
||||
323000 46.680799 1000 0.75004276 5.0736721
|
||||
324000 47.082361 1000 0.74316264 5.0893801
|
||||
325000 47.481252 1000 0.74087383 5.1050881
|
||||
326000 47.87511 1000 0.73244882 5.120796
|
||||
327000 48.274582 1000 0.73096631 5.136504
|
||||
328000 48.671718 1000 0.72955403 5.152212
|
||||
329000 49.066335 1000 0.73464916 5.1679199
|
||||
330000 49.459765 1000 0.73130257 5.1836279
|
||||
331000 49.850698 1000 0.73008711 5.1993358
|
||||
332000 50.241012 1000 0.72561074 5.2150438
|
||||
333000 50.643245 1000 0.7214495 5.2307518
|
||||
334000 51.039153 1000 0.71274232 5.2464597
|
||||
335000 51.430328 1000 0.71335777 5.2621677
|
||||
336000 51.819148 1000 0.71317423 5.2778757
|
||||
337000 52.202763 1000 0.70965743 5.2935836
|
||||
338000 52.585061 1000 0.69648518 5.3092916
|
||||
339000 52.967678 1000 0.68985842 5.3249995
|
||||
340000 53.351472 1000 0.6846783 5.3407075
|
||||
341000 53.737731 1000 0.69031602 5.3564155
|
||||
342000 54.131413 1000 0.69035259 5.3721234
|
||||
343000 54.526384 1000 0.69843983 5.3878314
|
||||
344000 54.921609 1000 0.69566088 5.4035394
|
||||
345000 55.314258 1000 0.68309182 5.4192473
|
||||
346000 55.701119 1000 0.68360919 5.4349553
|
||||
347000 56.088194 1000 0.68034628 5.4506633
|
||||
348000 56.467878 1000 0.67155093 5.4663712
|
||||
349000 56.857709 1000 0.66504603 5.4820792
|
||||
350000 57.250758 1000 0.66533658 5.4977871
|
||||
351000 57.643438 1000 0.67726804 5.5134951
|
||||
352000 58.04256 1000 0.68880987 5.5292031
|
||||
353000 58.437369 1000 0.71377276 5.544911
|
||||
354000 58.832421 1000 0.71715625 5.560619
|
||||
355000 59.222221 1000 0.71729576 5.576327
|
||||
356000 59.621431 1000 0.71088872 5.5920349
|
||||
357000 60.013262 1000 0.70564615 5.6077429
|
||||
358000 60.406494 1000 0.69291739 5.6234508
|
||||
359000 60.800632 1000 0.68237469 5.6391588
|
||||
360000 61.195364 1000 0.69105856 5.6548668
|
||||
361000 61.588291 1000 0.69563351 5.6705747
|
||||
362000 61.984821 1000 0.69762747 5.6862827
|
||||
363000 62.377158 1000 0.69717346 5.7019907
|
||||
364000 62.77604 1000 0.69413964 5.7176986
|
||||
365000 63.165863 1000 0.68584257 5.7334066
|
||||
366000 63.5503 1000 0.67653762 5.7491146
|
||||
367000 63.930717 1000 0.66880284 5.7648225
|
||||
368000 64.313698 1000 0.66024732 5.7805305
|
||||
369000 64.708193 1000 0.65451701 5.7962384
|
||||
370000 65.10142 1000 0.64352268 5.8119464
|
||||
371000 65.49169 1000 0.63715296 5.8276544
|
||||
372000 65.879115 1000 0.63840106 5.8433623
|
||||
373000 66.268258 1000 0.64537192 5.8590703
|
||||
374000 66.661807 1000 0.64498753 5.8747783
|
||||
375000 67.052521 1000 0.64666103 5.8904862
|
||||
376000 67.443168 1000 0.65957055 5.9061942
|
||||
377000 67.835892 1000 0.65964257 5.9219022
|
||||
378000 68.229282 1000 0.65720396 5.9376101
|
||||
379000 68.623557 1000 0.66304265 5.9533181
|
||||
380000 69.015967 1000 0.67465814 5.969026
|
||||
381000 69.408981 1000 0.68582945 5.984734
|
||||
382000 69.796561 1000 0.69516677 6.000442
|
||||
383000 70.186403 1000 0.69835516 6.0161499
|
||||
384000 70.5765 1000 0.70403284 6.0318579
|
||||
385000 70.966205 1000 0.6955862 6.0475659
|
||||
386000 71.360054 1000 0.704932 6.0632738
|
||||
387000 71.757912 1000 0.71954173 6.0789818
|
||||
388000 72.147544 1000 0.72347529 6.0946897
|
||||
389000 72.535029 1000 0.72738907 6.1103977
|
||||
390000 72.925842 1000 0.74783091 6.1261057
|
||||
391000 73.306871 1000 0.76739039 6.1418136
|
||||
392000 73.692746 1000 0.77184224 6.1575216
|
||||
393000 74.053385 1000 0.76813357 6.1732296
|
||||
394000 74.416323 1000 0.75994091 6.1889375
|
||||
395000 74.777021 1000 0.74970188 6.2046455
|
||||
396000 75.139847 1000 0.7523174 6.2203535
|
||||
397000 75.502888 1000 0.74652931 6.2360614
|
||||
398000 75.865442 1000 0.74418096 6.2517694
|
||||
399000 76.225245 1000 0.75110038 6.2674773
|
||||
400000 76.590032 1000 0.7609274 6.2831853
|
||||
Loop time of 76.5901 on 1 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 10660.735 tau/day, 2611.305 timesteps/s, 2.611 Matom-step/s
|
||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 8.693 | 8.693 | 8.693 | 0.0 | 11.35
|
||||
Neigh | 0.082655 | 0.082655 | 0.082655 | 0.0 | 0.11
|
||||
Comm | 1.1618 | 1.1618 | 1.1618 | 0.0 | 1.52
|
||||
Output | 0.0052644 | 0.0052644 | 0.0052644 | 0.0 | 0.01
|
||||
Modify | 65.713 | 65.713 | 65.713 | 0.0 | 85.80
|
||||
Other | | 0.934 | | | 1.22
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 268 ave 268 max 268 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5015 ave 5015 max 5015 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5015
|
||||
Ave neighs/atom = 5.015
|
||||
Neighbor list builds = 163
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:01:59
|
||||
@ -1,632 +0,0 @@
|
||||
LAMMPS (15 Sep 2022)
|
||||
variable name string mixer
|
||||
|
||||
thermo_modify flush yes
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Particle parameters
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.3
|
||||
variable rhi equal 0.6
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.3
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.6
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.6
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable kn equal 10^5
|
||||
variable kt equal 0.2*${kn}
|
||||
variable kt equal 0.2*100000
|
||||
|
||||
variable gravity equal 1.0
|
||||
variable density equal 1.0
|
||||
|
||||
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
|
||||
variable a equal (-2.0*log(${coeffRes})/PI)^2
|
||||
variable a equal (-2.0*log(0.1)/PI)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 806.699778405191*0.5
|
||||
|
||||
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.02
|
||||
variable dt equal 0.00236257621510454*0.02
|
||||
timestep ${dt}
|
||||
timestep 4.72515243020908e-05
|
||||
|
||||
###############################################
|
||||
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton on
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block 0 20 0 20 0 20
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (0 0 0) to (20 20 20)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.6 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 20, bins = 1 1 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton on, size, history
|
||||
pair build: half/size/multi/newton
|
||||
stencil: half/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
region insreg cylinder z 10 10 8 10 18 side in units box
|
||||
region cylreg cylinder z 10 10 10 0 20 side in units box
|
||||
|
||||
variable theta equal (step/400000)*2*PI
|
||||
|
||||
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
|
||||
region mixer intersect 3 cylreg b1 b2 side in
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
|
||||
|
||||
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
|
||||
Particle insertion: 444 every 84653 steps, 1000 by step 169307
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke v_theta
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:896)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
run 200000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
0 0 0 -0 0
|
||||
1000 0.089993907 444 -0 0.015707963
|
||||
2000 0.14885989 444 -0 0.031415927
|
||||
3000 0.20954563 444 -0 0.04712389
|
||||
4000 0.27002257 444 -0 0.062831853
|
||||
5000 0.33034347 444 -0 0.078539816
|
||||
6000 0.39049526 444 -0 0.09424778
|
||||
7000 0.45002664 444 -0 0.10995574
|
||||
8000 0.50911338 444 -0 0.12566371
|
||||
9000 0.56771745 444 -0 0.14137167
|
||||
10000 0.62699472 444 -0 0.15707963
|
||||
11000 0.67300351 444 -0 0.1727876
|
||||
12000 0.71981356 444 -0 0.18849556
|
||||
13000 0.76697682 444 -0 0.20420352
|
||||
14000 0.81412229 444 -0 0.21991149
|
||||
15000 0.86284749 444 -0 0.23561945
|
||||
16000 0.91199522 444 -0 0.25132741
|
||||
17000 0.96230663 444 -0 0.26703538
|
||||
18000 1.0118327 444 -0 0.28274334
|
||||
19000 1.0617397 444 -0 0.2984513
|
||||
20000 1.111586 444 -0 0.31415927
|
||||
21000 1.1556637 444 -0 0.32986723
|
||||
22000 1.2005913 444 -0 0.34557519
|
||||
23000 1.2455061 444 -0 0.36128316
|
||||
24000 1.2910181 444 -0 0.37699112
|
||||
25000 1.3370577 444 -0 0.39269908
|
||||
26000 1.383595 444 -0 0.40840704
|
||||
27000 1.430922 444 -0 0.42411501
|
||||
28000 1.478627 444 -0 0.43982297
|
||||
29000 1.5278607 444 -0 0.45553093
|
||||
30000 1.576597 444 -0 0.4712389
|
||||
31000 1.6202694 444 -0 0.48694686
|
||||
32000 1.6646667 444 -0 0.50265482
|
||||
33000 1.7092726 444 -0 0.51836279
|
||||
34000 1.7535573 444 -0 0.53407075
|
||||
35000 1.7985995 444 -0 0.54977871
|
||||
36000 1.8440346 444 -0 0.56548668
|
||||
37000 1.8900841 444 -0 0.58119464
|
||||
38000 1.9368772 444 -0 0.5969026
|
||||
39000 1.9842867 444 -0 0.61261057
|
||||
40000 2.0318482 444 -0 0.62831853
|
||||
41000 2.0753049 444 -0 0.64402649
|
||||
42000 2.1196274 444 -0 0.65973446
|
||||
43000 2.1647071 444 -0 0.67544242
|
||||
44000 2.2101195 444 -0 0.69115038
|
||||
45000 2.2564642 444 -0 0.70685835
|
||||
46000 2.3033573 444 -0 0.72256631
|
||||
47000 2.3500515 444 -0 0.73827427
|
||||
48000 2.3972268 444 -0 0.75398224
|
||||
49000 2.4444727 444 -0 0.7696902
|
||||
50000 2.4921003 444 -0 0.78539816
|
||||
51000 2.535088 444 -0 0.80110613
|
||||
52000 2.5785564 444 -0 0.81681409
|
||||
53000 2.6221392 444 -0 0.83252205
|
||||
54000 2.6664169 444 -0 0.84823002
|
||||
55000 2.7108951 444 -0 0.86393798
|
||||
56000 2.7560522 444 -0 0.87964594
|
||||
57000 2.8010254 444 -0 0.89535391
|
||||
58000 2.8484456 444 -0 0.91106187
|
||||
59000 2.8951674 444 -0 0.92676983
|
||||
60000 2.9424205 444 -0 0.9424778
|
||||
61000 2.9885999 444 -0 0.95818576
|
||||
62000 3.0338676 444 -0 0.97389372
|
||||
63000 3.0793674 444 -0 0.98960169
|
||||
64000 3.1253557 444 -0 1.0053096
|
||||
65000 3.1723823 444 -0 1.0210176
|
||||
66000 3.2203846 444 -0 1.0367256
|
||||
67000 3.2690443 444 -0 1.0524335
|
||||
68000 3.317707 444 -0 1.0681415
|
||||
69000 3.3670196 444 -0 1.0838495
|
||||
70000 3.4160505 444 -0 1.0995574
|
||||
71000 3.4621197 444 -0 1.1152654
|
||||
72000 3.5086434 444 -0 1.1309734
|
||||
73000 3.555691 444 -0 1.1466813
|
||||
74000 3.6032072 444 -0 1.1623893
|
||||
75000 3.6514849 444 -0 1.1780972
|
||||
76000 3.7002713 444 -0 1.1938052
|
||||
77000 3.7497321 444 -0 1.2095132
|
||||
78000 3.7997711 444 -0 1.2252211
|
||||
79000 3.8504338 444 -0 1.2409291
|
||||
80000 3.9020416 444 -0 1.2566371
|
||||
81000 3.9496762 444 -0 1.272345
|
||||
82000 3.9968215 444 -0 1.288053
|
||||
83000 4.04496 444 -0 1.303761
|
||||
84000 4.0936477 444 -0 1.3194689
|
||||
85000 4.1618384 888 -0 1.3351769
|
||||
86000 4.2472086 888 -0 1.3508848
|
||||
87000 4.3322855 888 -0 1.3665928
|
||||
88000 4.4169835 888 -0 1.3823008
|
||||
89000 4.5014588 888 -0 1.3980087
|
||||
90000 4.5861842 888 -0 1.4137167
|
||||
91000 4.653654 888 -0 1.4294247
|
||||
92000 4.7217642 888 -0 1.4451326
|
||||
93000 4.791842 888 -0 1.4608406
|
||||
94000 4.8601789 888 -0 1.4765485
|
||||
95000 4.92849 888 -0 1.4922565
|
||||
96000 4.9976811 888 -0 1.5079645
|
||||
97000 5.0687073 888 -0 1.5236724
|
||||
98000 5.1387234 888 -0 1.5393804
|
||||
99000 5.2086037 888 -0 1.5550884
|
||||
100000 5.2786924 888 -0 1.5707963
|
||||
101000 5.3466895 888 -0 1.5865043
|
||||
102000 5.417132 888 -0 1.6022123
|
||||
103000 5.4865633 888 -0 1.6179202
|
||||
104000 5.5565911 888 -0 1.6336282
|
||||
105000 5.6266394 888 -0 1.6493361
|
||||
106000 5.6975394 888 -0 1.6650441
|
||||
107000 5.7687753 888 -0 1.6807521
|
||||
108000 5.8408498 888 -0 1.69646
|
||||
109000 5.9132618 888 -0 1.712168
|
||||
110000 5.9872629 888 -0 1.727876
|
||||
111000 6.0588115 888 -0 1.7435839
|
||||
112000 6.1308729 888 -0 1.7592919
|
||||
113000 6.2047311 888 -0 1.7749998
|
||||
114000 6.2780757 888 -0 1.7907078
|
||||
115000 6.3528542 888 -0 1.8064158
|
||||
116000 6.4277704 888 -0 1.8221237
|
||||
117000 6.5034683 888 -0 1.8378317
|
||||
118000 6.5795779 888 -0 1.8535397
|
||||
119000 6.655928 888 -0 1.8692476
|
||||
120000 6.7335119 888 -0 1.8849556
|
||||
121000 6.806827 888 -0 1.9006636
|
||||
122000 6.881052 888 -0 1.9163715
|
||||
123000 6.9559647 888 -0 1.9320795
|
||||
124000 7.0300829 888 -0 1.9477874
|
||||
125000 7.1047925 888 -0 1.9634954
|
||||
126000 7.1797025 888 -0 1.9792034
|
||||
127000 7.2556934 888 -0 1.9949113
|
||||
128000 7.3317803 888 -0 2.0106193
|
||||
129000 7.4088096 888 -0 2.0263273
|
||||
130000 7.4862461 888 -0 2.0420352
|
||||
131000 7.5633585 888 -0 2.0577432
|
||||
132000 7.641939 888 -0 2.0734512
|
||||
133000 7.7192741 888 -0 2.0891591
|
||||
134000 7.7970156 888 -0 2.1048671
|
||||
135000 7.8760712 888 -0 2.120575
|
||||
136000 7.9563099 888 -0 2.136283
|
||||
137000 8.0381808 888 -0 2.151991
|
||||
138000 8.1210957 888 -0 2.1676989
|
||||
139000 8.20401 888 -0 2.1834069
|
||||
140000 8.2871705 888 -0 2.1991149
|
||||
141000 8.364321 888 -0 2.2148228
|
||||
142000 8.4426744 888 -0 2.2305308
|
||||
143000 8.5238377 888 -0 2.2462387
|
||||
144000 8.6050517 888 -0 2.2619467
|
||||
145000 8.6865872 888 -0 2.2776547
|
||||
146000 8.767621 888 -0 2.2933626
|
||||
147000 8.8496616 888 -0 2.3090706
|
||||
148000 8.9329599 888 -0 2.3247786
|
||||
149000 9.0165929 888 -0 2.3404865
|
||||
150000 9.1015214 888 -0 2.3561945
|
||||
151000 9.1847289 888 -0 2.3719025
|
||||
152000 9.2689185 888 -0 2.3876104
|
||||
153000 9.3518862 888 -0 2.4033184
|
||||
154000 9.4367057 888 -0 2.4190263
|
||||
155000 9.5227466 888 -0 2.4347343
|
||||
156000 9.6087196 888 -0 2.4504423
|
||||
157000 9.6955661 888 -0 2.4661502
|
||||
158000 9.7838227 888 -0 2.4818582
|
||||
159000 9.8731804 888 -0 2.4975662
|
||||
160000 9.9626648 888 -0 2.5132741
|
||||
161000 10.050473 888 -0 2.5289821
|
||||
162000 10.137725 888 -0 2.54469
|
||||
163000 10.227259 888 -0 2.560398
|
||||
164000 10.318501 888 -0 2.576106
|
||||
165000 10.409218 888 -0 2.5918139
|
||||
166000 10.502055 888 -0 2.6075219
|
||||
167000 10.593786 888 -0 2.6232299
|
||||
168000 10.688536 888 -0 2.6389378
|
||||
169000 10.786033 888 -0 2.6546458
|
||||
170000 10.886377 1000 -0 2.6703538
|
||||
171000 10.987493 1000 -0 2.6860617
|
||||
172000 11.084584 1000 -0 2.7017697
|
||||
173000 11.181502 1000 -0 2.7174776
|
||||
174000 11.28434 1000 -0 2.7331856
|
||||
175000 11.387838 1000 -0 2.7488936
|
||||
176000 11.490915 1000 -0 2.7646015
|
||||
177000 11.595473 1000 -0 2.7803095
|
||||
178000 11.699823 1000 -0 2.7960175
|
||||
179000 11.803927 1000 -0 2.8117254
|
||||
180000 11.90548 1000 -0 2.8274334
|
||||
181000 12.00857 1000 -0 2.8431414
|
||||
182000 12.112787 1000 -0 2.8588493
|
||||
183000 12.217943 1000 -0 2.8745573
|
||||
184000 12.322668 1000 -0 2.8902652
|
||||
185000 12.428332 1000 -0 2.9059732
|
||||
186000 12.535414 1000 -0 2.9216812
|
||||
187000 12.642404 1000 -0 2.9373891
|
||||
188000 12.749332 1000 -0 2.9530971
|
||||
189000 12.856872 1000 -0 2.9688051
|
||||
190000 12.965335 1000 -0 2.984513
|
||||
191000 13.073275 1000 -0 3.000221
|
||||
192000 13.180122 1000 -0 3.0159289
|
||||
193000 13.288112 1000 -0 3.0316369
|
||||
194000 13.394688 1000 -0 3.0473449
|
||||
195000 13.501251 1000 -0 3.0630528
|
||||
196000 13.607472 1000 -0 3.0787608
|
||||
197000 13.71396 1000 -0 3.0944688
|
||||
198000 13.821133 1000 -0 3.1101767
|
||||
199000 13.929192 1000 -0 3.1258847
|
||||
200000 14.036724 1000 -0 3.1415927
|
||||
Loop time of 14.0368 on 4 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 58169.166 tau/day, 14248.307 timesteps/s, 14.248 Matom-step/s
|
||||
95.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.47004 | 0.75698 | 1.1 | 33.1 | 5.39
|
||||
Neigh | 0.0078501 | 0.010659 | 0.013902 | 2.7 | 0.08
|
||||
Comm | 3.9589 | 4.4102 | 4.9322 | 21.6 | 31.42
|
||||
Output | 0.0031054 | 0.0046208 | 0.0069341 | 2.1 | 0.03
|
||||
Modify | 6.1829 | 6.8363 | 7.6135 | 24.8 | 48.70
|
||||
Other | | 2.018 | | | 14.38
|
||||
|
||||
Nlocal: 250 ave 260 max 242 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Nghost: 279.25 ave 325 max 232 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 939.75 ave 1397 max 509 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3759
|
||||
Ave neighs/atom = 3.759
|
||||
Neighbor list builds = 201
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 200000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.88 | 11.89 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
200000 0 1000 1.0071568 3.1415927
|
||||
201000 0.099357585 1000 1.0036239 3.1573006
|
||||
202000 0.19922889 1000 0.99846844 3.1730086
|
||||
203000 0.29896537 1000 0.98236169 3.1887165
|
||||
204000 0.39875771 1000 0.98625572 3.2044245
|
||||
205000 0.49759454 1000 0.9893407 3.2201325
|
||||
206000 0.59609243 1000 1.0012123 3.2358404
|
||||
207000 0.69408206 1000 1.0231892 3.2515484
|
||||
208000 0.79216806 1000 1.0265912 3.2672564
|
||||
209000 0.8902274 1000 1.0190202 3.2829643
|
||||
210000 0.98909509 1000 1.0267754 3.2986723
|
||||
211000 1.0882901 1000 1.0186847 3.3143802
|
||||
212000 1.1895753 1000 1.0159848 3.3300882
|
||||
213000 1.2891277 1000 0.99326329 3.3457962
|
||||
214000 1.387486 1000 0.97263135 3.3615041
|
||||
215000 1.4850078 1000 0.97246409 3.3772121
|
||||
216000 1.58405 1000 0.96000626 3.3929201
|
||||
217000 1.6853829 1000 0.95730432 3.408628
|
||||
218000 1.7911163 1000 0.95605591 3.424336
|
||||
219000 1.8974141 1000 0.94983 3.440044
|
||||
220000 2.0029829 1000 0.95291888 3.4557519
|
||||
221000 2.108723 1000 0.93612997 3.4714599
|
||||
222000 2.2151561 1000 0.93414081 3.4871678
|
||||
223000 2.3220866 1000 0.93321246 3.5028758
|
||||
224000 2.4285504 1000 0.93026943 3.5185838
|
||||
225000 2.5356173 1000 0.930478 3.5342917
|
||||
226000 2.6415516 1000 0.92909096 3.5499997
|
||||
227000 2.747634 1000 0.92308495 3.5657077
|
||||
228000 2.8524082 1000 0.91075986 3.5814156
|
||||
229000 2.9570172 1000 0.9006662 3.5971236
|
||||
230000 3.0627535 1000 0.88869212 3.6128316
|
||||
231000 3.1683919 1000 0.8877611 3.6285395
|
||||
232000 3.2749534 1000 0.89409636 3.6442475
|
||||
233000 3.3824185 1000 0.90866091 3.6599554
|
||||
234000 3.4917899 1000 0.90454601 3.6756634
|
||||
235000 3.6009156 1000 0.89408327 3.6913714
|
||||
236000 3.7111309 1000 0.8881044 3.7070793
|
||||
237000 3.8197619 1000 0.89322168 3.7227873
|
||||
238000 3.9302291 1000 0.89018045 3.7384953
|
||||
239000 4.0407242 1000 0.88771268 3.7542032
|
||||
240000 4.1521989 1000 0.88957717 3.7699112
|
||||
241000 4.2639861 1000 0.89362036 3.7856191
|
||||
242000 4.3782856 1000 0.90967472 3.8013271
|
||||
243000 4.4925107 1000 0.91366381 3.8170351
|
||||
244000 4.6057342 1000 0.9150959 3.832743
|
||||
245000 4.7199383 1000 0.92725789 3.848451
|
||||
246000 4.8346784 1000 0.93024722 3.864159
|
||||
247000 4.9515438 1000 0.93297974 3.8798669
|
||||
248000 5.0696512 1000 0.94755869 3.8955749
|
||||
249000 5.1838845 1000 0.94761679 3.9112829
|
||||
250000 5.297991 1000 0.92701064 3.9269908
|
||||
251000 5.412562 1000 0.91365252 3.9426988
|
||||
252000 5.5274859 1000 0.90918381 3.9584067
|
||||
253000 5.6418647 1000 0.90612685 3.9741147
|
||||
254000 5.7593721 1000 0.90352142 3.9898227
|
||||
255000 5.8759086 1000 0.90421567 4.0055306
|
||||
256000 5.993588 1000 0.90024688 4.0212386
|
||||
257000 6.1142027 1000 0.88540341 4.0369466
|
||||
258000 6.2318882 1000 0.87890423 4.0526545
|
||||
259000 6.3502765 1000 0.86833748 4.0683625
|
||||
260000 6.4677878 1000 0.85465694 4.0840704
|
||||
261000 6.5875341 1000 0.83941242 4.0997784
|
||||
262000 6.7063481 1000 0.81790404 4.1154864
|
||||
263000 6.8249742 1000 0.82284562 4.1311943
|
||||
264000 6.9421188 1000 0.80961447 4.1469023
|
||||
265000 7.0588866 1000 0.80567073 4.1626103
|
||||
266000 7.1763855 1000 0.79577448 4.1783182
|
||||
267000 7.295632 1000 0.78489106 4.1940262
|
||||
268000 7.4144463 1000 0.77348757 4.2097342
|
||||
269000 7.5333839 1000 0.76606696 4.2254421
|
||||
270000 7.6527119 1000 0.7649744 4.2411501
|
||||
271000 7.7704222 1000 0.76050309 4.256858
|
||||
272000 7.8903012 1000 0.75378759 4.272566
|
||||
273000 8.0106197 1000 0.75633811 4.288274
|
||||
274000 8.1309707 1000 0.75703106 4.3039819
|
||||
275000 8.2522837 1000 0.75227453 4.3196899
|
||||
276000 8.3730898 1000 0.76003902 4.3353979
|
||||
277000 8.4955037 1000 0.76274661 4.3511058
|
||||
278000 8.6153206 1000 0.75888482 4.3668138
|
||||
279000 8.7339569 1000 0.75071875 4.3825218
|
||||
280000 8.8515447 1000 0.75454927 4.3982297
|
||||
281000 8.9685253 1000 0.75617824 4.4139377
|
||||
282000 9.0856168 1000 0.75230835 4.4296456
|
||||
283000 9.2018894 1000 0.75417571 4.4453536
|
||||
284000 9.3179777 1000 0.74559345 4.4610616
|
||||
285000 9.4341721 1000 0.73274661 4.4767695
|
||||
286000 9.5498722 1000 0.72385193 4.4924775
|
||||
287000 9.6651326 1000 0.72398899 4.5081855
|
||||
288000 9.7810274 1000 0.72009027 4.5238934
|
||||
289000 9.8959471 1000 0.72026686 4.5396014
|
||||
290000 10.010007 1000 0.72330145 4.5553093
|
||||
291000 10.123304 1000 0.71630656 4.5710173
|
||||
292000 10.238277 1000 0.71089192 4.5867253
|
||||
293000 10.351465 1000 0.70584923 4.6024332
|
||||
294000 10.464794 1000 0.71350398 4.6181412
|
||||
295000 10.57818 1000 0.72781836 4.6338492
|
||||
296000 10.692249 1000 0.72285512 4.6495571
|
||||
297000 10.80741 1000 0.71649517 4.6652651
|
||||
298000 10.923694 1000 0.71132209 4.6809731
|
||||
299000 11.039173 1000 0.73602072 4.696681
|
||||
300000 11.157002 1000 0.74400837 4.712389
|
||||
301000 11.272462 1000 0.76618562 4.7280969
|
||||
302000 11.386581 1000 0.77476041 4.7438049
|
||||
303000 11.499191 1000 0.77124283 4.7595129
|
||||
304000 11.611585 1000 0.7625748 4.7752208
|
||||
305000 11.725012 1000 0.74979361 4.7909288
|
||||
306000 11.838032 1000 0.74515733 4.8066368
|
||||
307000 11.949194 1000 0.74302741 4.8223447
|
||||
308000 12.060586 1000 0.73732959 4.8380527
|
||||
309000 12.171445 1000 0.73368237 4.8537606
|
||||
310000 12.283518 1000 0.72374292 4.8694686
|
||||
311000 12.393447 1000 0.72107784 4.8851766
|
||||
312000 12.505136 1000 0.72944426 4.9008845
|
||||
313000 12.616959 1000 0.73958637 4.9165925
|
||||
314000 12.730312 1000 0.75160847 4.9323005
|
||||
315000 12.846163 1000 0.74419683 4.9480084
|
||||
316000 12.960328 1000 0.74652593 4.9637164
|
||||
317000 13.073994 1000 0.74933482 4.9794244
|
||||
318000 13.186549 1000 0.74200509 4.9951323
|
||||
319000 13.296925 1000 0.7346024 5.0108403
|
||||
320000 13.406825 1000 0.72806145 5.0265482
|
||||
321000 13.51703 1000 0.72147888 5.0422562
|
||||
322000 13.628261 1000 0.71460041 5.0579642
|
||||
323000 13.74063 1000 0.70255075 5.0736721
|
||||
324000 13.853826 1000 0.70640327 5.0893801
|
||||
325000 13.968533 1000 0.70643428 5.1050881
|
||||
326000 14.081456 1000 0.69751794 5.120796
|
||||
327000 14.195505 1000 0.69035108 5.136504
|
||||
328000 14.310048 1000 0.68068243 5.152212
|
||||
329000 14.426048 1000 0.69123492 5.1679199
|
||||
330000 14.543349 1000 0.70326515 5.1836279
|
||||
331000 14.662021 1000 0.70551726 5.1993358
|
||||
332000 14.782194 1000 0.70514444 5.2150438
|
||||
333000 14.901573 1000 0.71102045 5.2307518
|
||||
334000 15.020642 1000 0.71336747 5.2464597
|
||||
335000 15.136739 1000 0.70816388 5.2621677
|
||||
336000 15.252554 1000 0.69502472 5.2778757
|
||||
337000 15.368496 1000 0.69314289 5.2935836
|
||||
338000 15.483744 1000 0.68565794 5.3092916
|
||||
339000 15.599584 1000 0.67268053 5.3249995
|
||||
340000 15.717342 1000 0.68313196 5.3407075
|
||||
341000 15.835594 1000 0.68782815 5.3564155
|
||||
342000 15.954546 1000 0.6989326 5.3721234
|
||||
343000 16.074184 1000 0.694926 5.3878314
|
||||
344000 16.193902 1000 0.7006474 5.4035394
|
||||
345000 16.314878 1000 0.70783177 5.4192473
|
||||
346000 16.434704 1000 0.71334276 5.4349553
|
||||
347000 16.554708 1000 0.72917419 5.4506633
|
||||
348000 16.673034 1000 0.74315705 5.4663712
|
||||
349000 16.791269 1000 0.76731311 5.4820792
|
||||
350000 16.912554 1000 0.79761434 5.4977871
|
||||
351000 17.03323 1000 0.80447724 5.5134951
|
||||
352000 17.155644 1000 0.80118728 5.5292031
|
||||
353000 17.281134 1000 0.77990459 5.544911
|
||||
354000 17.406672 1000 0.76453299 5.560619
|
||||
355000 17.532346 1000 0.76538392 5.576327
|
||||
356000 17.657256 1000 0.76310698 5.5920349
|
||||
357000 17.782477 1000 0.75897095 5.6077429
|
||||
358000 17.909642 1000 0.75071115 5.6234508
|
||||
359000 18.035032 1000 0.74034801 5.6391588
|
||||
360000 18.160696 1000 0.72671924 5.6548668
|
||||
361000 18.285089 1000 0.72111017 5.6705747
|
||||
362000 18.408849 1000 0.71875181 5.6862827
|
||||
363000 18.533901 1000 0.71469706 5.7019907
|
||||
364000 18.659326 1000 0.70470493 5.7176986
|
||||
365000 18.784109 1000 0.70863047 5.7334066
|
||||
366000 18.911344 1000 0.70850561 5.7491146
|
||||
367000 19.039756 1000 0.71413452 5.7648225
|
||||
368000 19.169907 1000 0.71314184 5.7805305
|
||||
369000 19.299066 1000 0.71309549 5.7962384
|
||||
370000 19.428116 1000 0.71132937 5.8119464
|
||||
371000 19.553027 1000 0.70788039 5.8276544
|
||||
372000 19.678121 1000 0.71780071 5.8433623
|
||||
373000 19.804465 1000 0.72352571 5.8590703
|
||||
374000 19.92949 1000 0.71723739 5.8747783
|
||||
375000 20.053554 1000 0.71556941 5.8904862
|
||||
376000 20.177991 1000 0.70935312 5.9061942
|
||||
377000 20.301972 1000 0.71551157 5.9219022
|
||||
378000 20.427612 1000 0.7235163 5.9376101
|
||||
379000 20.554742 1000 0.73896421 5.9533181
|
||||
380000 20.680899 1000 0.74906169 5.969026
|
||||
381000 20.805515 1000 0.75303336 5.984734
|
||||
382000 20.931483 1000 0.75359492 6.000442
|
||||
383000 21.05731 1000 0.75579354 6.0161499
|
||||
384000 21.184712 1000 0.75178368 6.0318579
|
||||
385000 21.310667 1000 0.74412159 6.0475659
|
||||
386000 21.433509 1000 0.7360955 6.0632738
|
||||
387000 21.554251 1000 0.73461103 6.0789818
|
||||
388000 21.674477 1000 0.72496617 6.0946897
|
||||
389000 21.794698 1000 0.7219047 6.1103977
|
||||
390000 21.914083 1000 0.71837013 6.1261057
|
||||
391000 22.033188 1000 0.71495923 6.1418136
|
||||
392000 22.152689 1000 0.71436707 6.1575216
|
||||
393000 22.271183 1000 0.71447834 6.1732296
|
||||
394000 22.389775 1000 0.71334298 6.1889375
|
||||
395000 22.509106 1000 0.71510229 6.2046455
|
||||
396000 22.628068 1000 0.7121714 6.2203535
|
||||
397000 22.746926 1000 0.70818894 6.2360614
|
||||
398000 22.865086 1000 0.70059455 6.2517694
|
||||
399000 22.982394 1000 0.69960089 6.2674773
|
||||
400000 23.100381 1000 0.70261998 6.2831853
|
||||
Loop time of 23.1004 on 4 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 35345.963 tau/day, 8657.854 timesteps/s, 8.658 Matom-step/s
|
||||
92.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.263 | 2.1388 | 3.0295 | 58.6 | 9.26
|
||||
Neigh | 0.012633 | 0.017793 | 0.023147 | 3.7 | 0.08
|
||||
Comm | 7.8521 | 9.0474 | 10.284 | 39.6 | 39.17
|
||||
Output | 0.0029549 | 0.004916 | 0.0068506 | 2.0 | 0.02
|
||||
Modify | 8.3635 | 9.8066 | 11.142 | 41.0 | 42.45
|
||||
Other | | 2.085 | | | 9.03
|
||||
|
||||
Nlocal: 250 ave 258 max 241 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Nghost: 412 ave 492 max 332 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 1258.5 ave 1588 max 953 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 5034
|
||||
Ave neighs/atom = 5.034
|
||||
Neighbor list builds = 159
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:37
|
||||
484
examples/granregion/log.16Mar23.granregion.box.g++.1
Normal file
484
examples/granregion/log.16Mar23.granregion.box.g++.1
Normal file
@ -0,0 +1,484 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# pouring spheres into container box
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary f f f
|
||||
dimension 3
|
||||
comm_modify vel yes
|
||||
|
||||
region box block -10 10 -10 10 -10 10 units box
|
||||
create_box 2 box
|
||||
Created orthogonal box = (-10 -10 -10) to (10 10 10)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
|
||||
pair_coeff * * gran/hooke
|
||||
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 2 all nve/sphere
|
||||
fix 3 all gravity 1.0 vector 0 0 -1
|
||||
|
||||
region slab block -2 2 -2 2 -2 2 units box
|
||||
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
|
||||
Particle insertion: 48 every 566 steps, 100 by step 1133
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute 1 all temp
|
||||
compute_modify 1 dynamic/dof yes
|
||||
|
||||
compute 2 all temp/sphere
|
||||
compute_modify 2 dynamic/dof yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step atoms temp c_1 c_2 press
|
||||
thermo_modify lost ignore
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric 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 = 1.3
|
||||
ghost atom cutoff = 1.3
|
||||
binsize = 0.65, bins = 31 31 31
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke, perpetual
|
||||
attributes: half, newton on, size
|
||||
pair build: half/size/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
0 0 0 0 0 0
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
100 30 0.803783 0.803783 0.39507978 0.0029137134
|
||||
200 30 1.1967995 1.1967995 0.5882574 0.0043383984
|
||||
300 30 1.2814686 1.2814686 0.62987441 0.0046453238
|
||||
400 30 0.82331082 0.82331082 0.41173176 0.0029845017
|
||||
500 30 0.7708462 0.7708462 0.38777784 0.0043831147
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
600 64 0.51564897 0.51564897 0.26631577 0.0040059368
|
||||
700 64 0.57239348 0.57239348 0.29566901 0.0045075987
|
||||
800 64 0.61837087 0.61837087 0.32195387 0.0048123564
|
||||
900 64 0.53061888 0.53061888 0.28564763 0.0055906552
|
||||
1000 64 0.496299 0.496299 0.26801572 0.0061169128
|
||||
1100 64 0.46068308 0.46068308 0.24699057 0.0055717699
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
1200 99 0.39206225 0.39206225 0.21356546 0.0066294211
|
||||
1300 99 0.38624966 0.38624966 0.21345854 0.0049051051
|
||||
1400 99 0.35615284 0.35615284 0.19785725 0.0046170772
|
||||
1500 99 0.31486693 0.31486693 0.17429055 0.0064903432
|
||||
1600 99 0.26369001 0.26369001 0.15095266 0.0045226847
|
||||
1700 100 0.1925923 0.1925923 0.11308104 0.007362313
|
||||
1800 100 0.13724978 0.13724978 0.083276845 0.0058136373
|
||||
1900 100 0.077212636 0.077212636 0.053159386 0.0016509598
|
||||
2000 100 0.065294031 0.065294031 0.04372752 0.0020346467
|
||||
2100 100 0.057431398 0.057431398 0.037977068 0.0012681098
|
||||
2200 100 0.059093045 0.059093045 0.037435193 0.00096610799
|
||||
2300 100 0.03422338 0.03422338 0.025491304 0.00069886052
|
||||
2400 100 0.020558284 0.020558284 0.016163009 0.0017260663
|
||||
2500 100 0.015339709 0.015339709 0.012329236 0.00041308031
|
||||
2600 100 0.012891354 0.012891354 0.009766054 0.00030356722
|
||||
2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051
|
||||
2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767
|
||||
2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388
|
||||
3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599
|
||||
3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771
|
||||
3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014
|
||||
3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317
|
||||
3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05
|
||||
3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522
|
||||
3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05
|
||||
3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05
|
||||
3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05
|
||||
3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05
|
||||
4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06
|
||||
4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05
|
||||
4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06
|
||||
4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06
|
||||
4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05
|
||||
4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05
|
||||
4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05
|
||||
4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05
|
||||
4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05
|
||||
4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05
|
||||
5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05
|
||||
Loop time of 0.073938 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 29213677.752 tau/day, 67624.254 timesteps/s, 6.762 Matom-step/s
|
||||
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0084547 | 0.0084547 | 0.0084547 | 0.0 | 11.43
|
||||
Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 15.42
|
||||
Comm | 0.00077205 | 0.00077205 | 0.00077205 | 0.0 | 1.04
|
||||
Output | 0.00042663 | 0.00042663 | 0.00042663 | 0.0 | 0.58
|
||||
Modify | 0.049692 | 0.049692 | 0.049692 | 0.0 | 67.21
|
||||
Other | | 0.003194 | | | 4.32
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 164 ave 164 max 164 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 164
|
||||
Ave neighs/atom = 1.64
|
||||
Neighbor list builds = 281
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-5000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101)
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05
|
||||
5100 100 0.54537023 0.54537023 0.30042175 0.0087427352
|
||||
5200 100 0.57210852 0.57210852 0.3192468 0.0098134067
|
||||
5300 100 0.7168108 0.7168108 0.38577893 0.011004584
|
||||
5400 100 0.78895524 0.78895524 0.41889428 0.013555713
|
||||
5500 100 0.87797874 0.87797874 0.45689223 0.01565356
|
||||
5600 100 0.95424379 0.95424379 0.48830429 0.014707858
|
||||
5700 100 1.0046012 1.0046012 0.51054927 0.01469179
|
||||
5800 100 1.0371453 1.0371453 0.5262568 0.015576788
|
||||
5900 100 1.0545743 1.0545743 0.5361173 0.01589889
|
||||
6000 100 1.0932949 1.0932949 0.55402214 0.017484573
|
||||
6100 100 1.1148364 1.1148364 0.56241126 0.01721788
|
||||
6200 100 1.1315267 1.1315267 0.57050887 0.017961246
|
||||
6300 100 1.1506124 1.1506124 0.58009471 0.017159062
|
||||
6400 100 1.1663328 1.1663328 0.5876586 0.017935311
|
||||
6500 100 1.1821086 1.1821086 0.59595161 0.018005316
|
||||
6600 100 1.2039397 1.2039397 0.60567523 0.021604661
|
||||
6700 100 1.2269912 1.2269912 0.61770225 0.018907995
|
||||
6800 100 1.2447034 1.2447034 0.62576519 0.020537655
|
||||
6900 100 1.2625323 1.2625323 0.63486698 0.02010613
|
||||
7000 100 1.2617127 1.2617127 0.63318163 0.019670429
|
||||
7100 100 1.260715 1.260715 0.63311254 0.01981063
|
||||
7200 100 1.2790404 1.2790404 0.64079 0.020218912
|
||||
7300 100 1.2760228 1.2760228 0.6395331 0.021749952
|
||||
7400 100 1.2799657 1.2799657 0.64139078 0.020472917
|
||||
7500 100 1.2846472 1.2846472 0.64343076 0.020610029
|
||||
7600 100 1.2883963 1.2883963 0.6449186 0.020748906
|
||||
7700 100 1.2926891 1.2926891 0.64684538 0.020599574
|
||||
7800 100 1.3033565 1.3033565 0.65126214 0.021822145
|
||||
7900 100 1.3025797 1.3025797 0.65069472 0.02121384
|
||||
8000 100 1.3052551 1.3052551 0.65209898 0.021398725
|
||||
8100 100 1.3069868 1.3069868 0.65304899 0.021246465
|
||||
8200 100 1.3091964 1.3091964 0.65438143 0.021222398
|
||||
8300 100 1.3101277 1.3101277 0.65518554 0.021329556
|
||||
8400 100 1.3117162 1.3117162 0.65551056 0.021468306
|
||||
8500 100 1.3143892 1.3143892 0.65683087 0.021610874
|
||||
8600 100 1.3164123 1.3164123 0.65789423 0.021564818
|
||||
8700 100 1.3186854 1.3186854 0.65914031 0.021745193
|
||||
8800 100 1.3216944 1.3216944 0.66041385 0.022178553
|
||||
8900 100 1.3207558 1.3207558 0.65988071 0.021810027
|
||||
9000 100 1.3213131 1.3213131 0.66020938 0.021890893
|
||||
9100 100 1.3224905 1.3224905 0.66088289 0.021824994
|
||||
9200 100 1.3240681 1.3240681 0.66183168 0.021784616
|
||||
9300 100 1.3254174 1.3254174 0.66279883 0.021664485
|
||||
9400 100 1.3326916 1.3326916 0.66633358 0.021979709
|
||||
9500 100 1.3405062 1.3405062 0.66975745 0.022238702
|
||||
9600 100 1.3363695 1.3363695 0.66742377 0.022104646
|
||||
9700 100 1.3363391 1.3363391 0.6673032 0.022066628
|
||||
9800 100 1.334875 1.334875 0.6665532 0.021902669
|
||||
9900 100 1.3339805 1.3339805 0.66614358 0.022018971
|
||||
10000 100 1.3337897 1.3337897 0.66609803 0.022184385
|
||||
Loop time of 0.213875 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 10099379.673 tau/day, 23378.194 timesteps/s, 2.338 Matom-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 | 0.031863 | 0.031863 | 0.031863 | 0.0 | 14.90
|
||||
Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 12.55
|
||||
Comm | 0.0011059 | 0.0011059 | 0.0011059 | 0.0 | 0.52
|
||||
Output | 0.00072907 | 0.00072907 | 0.00072907 | 0.0 | 0.34
|
||||
Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 69.54
|
||||
Other | | 0.004595 | | | 2.15
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 186 ave 186 max 186 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 186
|
||||
Ave neighs/atom = 1.86
|
||||
Neighbor list builds = 626
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
10000 100 1.3337897 1.3337897 0.66609803 0.022303323
|
||||
10100 100 0.29960521 0.29960521 0.17535846 0.0099382421
|
||||
10200 100 0.15737069 0.15737069 0.1024212 0.0045555648
|
||||
10300 100 0.087501771 0.087501771 0.070895975 0.00093482858
|
||||
10400 100 0.069967301 0.069967301 0.059253397 0.0008760803
|
||||
10500 100 0.056137153 0.056137153 0.047810947 0.0009202993
|
||||
10600 100 0.046835352 0.046835352 0.039400006 0.0011343063
|
||||
10700 100 0.035422167 0.035422167 0.030746587 0.00081816474
|
||||
10800 100 0.029180739 0.029180739 0.02627693 0.00039292712
|
||||
10900 100 0.025094915 0.025094915 0.023244435 0.00044742245
|
||||
11000 100 0.018014893 0.018014893 0.016862375 0.00017018411
|
||||
11100 100 0.014549072 0.014549072 0.014551468 0.00020988549
|
||||
11200 100 0.012586232 0.012586232 0.012569333 0.00019035396
|
||||
11300 100 0.01003586 0.01003586 0.010253286 0.0004598214
|
||||
11400 100 0.0067515743 0.0067515743 0.0069569741 0.00040592883
|
||||
11500 100 0.0057834612 0.0057834612 0.0060790719 0.00013993531
|
||||
11600 100 0.005496335 0.005496335 0.0056855922 0.00013419698
|
||||
11700 100 0.0051524178 0.0051524178 0.0053354591 7.4388594e-05
|
||||
11800 100 0.004911096 0.004911096 0.0051415984 0.00010665621
|
||||
11900 100 0.004687138 0.004687138 0.0049520306 6.7492552e-05
|
||||
12000 100 0.0041516495 0.0041516495 0.0044351666 4.3841199e-05
|
||||
12100 100 0.0033948026 0.0033948026 0.0036851466 4.2010682e-05
|
||||
12200 100 0.0029584231 0.0029584231 0.0031151054 5.1583068e-05
|
||||
12300 100 0.0028401114 0.0028401114 0.0030094644 4.5499489e-05
|
||||
12400 100 0.002650861 0.002650861 0.0027699066 0.00015370263
|
||||
12500 100 0.0026018053 0.0026018053 0.0027178583 3.219734e-05
|
||||
12600 100 0.0025788693 0.0025788693 0.0026939358 3.6615314e-05
|
||||
12700 100 0.0024798907 0.0024798907 0.0026181033 3.0688648e-05
|
||||
12800 100 0.0023930719 0.0023930719 0.0025491721 7.5200629e-05
|
||||
12900 100 0.0022100795 0.0022100795 0.0024231125 2.3210159e-05
|
||||
13000 100 0.0021267492 0.0021267492 0.0023312893 2.463758e-05
|
||||
13100 100 0.0020732193 0.0020732193 0.0022673707 2.5656089e-05
|
||||
13200 100 0.0020010659 0.0020010659 0.0021834293 2.4913608e-05
|
||||
13300 100 0.0019645929 0.0019645929 0.0021311636 6.8209063e-05
|
||||
13400 100 0.0019236711 0.0019236711 0.0020928899 2.3805429e-05
|
||||
13500 100 0.001857137 0.001857137 0.0020387354 3.1316165e-05
|
||||
13600 100 0.0018399111 0.0018399111 0.0020204586 2.27689e-05
|
||||
13700 100 0.0016240252 0.0016240252 0.0017492695 0.00023180963
|
||||
13800 100 0.0015856393 0.0015856393 0.0017164012 4.2480373e-05
|
||||
13900 100 0.0014770352 0.0014770352 0.001571278 2.3192512e-05
|
||||
14000 100 0.0013712974 0.0013712974 0.0014839763 4.7410142e-05
|
||||
14100 100 0.0012396318 0.0012396318 0.0013778109 1.3867692e-05
|
||||
14200 100 0.0011502319 0.0011502319 0.0012780584 0.00018410725
|
||||
14300 100 0.0011020896 0.0011020896 0.0012348357 7.8122446e-05
|
||||
14400 100 0.0010486644 0.0010486644 0.0011483239 0.00015074963
|
||||
14500 100 0.00094167471 0.00094167471 0.0010033809 1.9550083e-05
|
||||
14600 100 0.00080775791 0.00080775791 0.00087434944 4.6043659e-05
|
||||
14700 100 0.00076176039 0.00076176039 0.00083462461 8.1916038e-05
|
||||
14800 100 0.00073637901 0.00073637901 0.00081306941 9.1126903e-06
|
||||
14900 100 0.00072682383 0.00072682383 0.00079396231 8.9944449e-06
|
||||
15000 100 0.00070207518 0.00070207518 0.00077168127 2.2155171e-05
|
||||
Loop time of 0.0756704 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 28544845.995 tau/day, 66076.032 timesteps/s, 6.608 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0079484 | 0.0079484 | 0.0079484 | 0.0 | 10.50
|
||||
Neigh | 0.0043035 | 0.0043035 | 0.0043035 | 0.0 | 5.69
|
||||
Comm | 0.00064796 | 0.00064796 | 0.00064796 | 0.0 | 0.86
|
||||
Output | 0.00044137 | 0.00044137 | 0.00044137 | 0.0 | 0.58
|
||||
Modify | 0.059329 | 0.059329 | 0.059329 | 0.0 | 78.40
|
||||
Other | | 0.003 | | | 3.97
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 165 ave 165 max 165 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 165
|
||||
Ave neighs/atom = 1.65
|
||||
Neighbor list builds = 101
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-15000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
15000 100 0.00070207518 0.00070207518 0.00077168127 2.0192237e-05
|
||||
15100 100 1.1160127 1.1160127 0.69939857 0.01822663
|
||||
15200 100 1.2546016 1.2546016 0.78819474 0.017013321
|
||||
15300 100 1.1930613 1.1930613 0.77429911 0.015607175
|
||||
15400 100 1.3791371 1.3791371 0.87875984 0.018478669
|
||||
15500 100 1.6063158 1.6063158 0.98587325 0.027330546
|
||||
15600 100 1.7719925 1.7719925 1.0773314 0.025651867
|
||||
15700 100 1.8053439 1.8053439 1.0934572 0.033790716
|
||||
15800 100 1.959016 1.959016 1.1465659 0.033715025
|
||||
15900 100 2.1365654 2.1365654 1.2217718 0.03009529
|
||||
16000 100 2.2883378 2.2883378 1.2768504 0.030582689
|
||||
16100 100 2.4384012 2.4384012 1.3513708 0.031435936
|
||||
16200 100 2.3571308 2.3571308 1.29989 0.034824253
|
||||
16300 100 2.4671092 2.4671092 1.3516798 0.032364282
|
||||
16400 100 2.4411936 2.4411936 1.3385743 0.031890134
|
||||
16500 100 2.4930545 2.4930545 1.3635435 0.032601452
|
||||
16600 100 2.5771906 2.5771906 1.4113993 0.034547128
|
||||
16700 100 2.723199 2.723199 1.4769168 0.036582811
|
||||
16800 100 2.8616886 2.8616886 1.5379462 0.036224198
|
||||
16900 100 2.9517942 2.9517942 1.5872824 0.038757052
|
||||
17000 100 3.0150335 3.0150335 1.6337001 0.044031411
|
||||
17100 100 3.2211536 3.2211536 1.7374532 0.041483093
|
||||
17200 100 3.2509982 3.2509982 1.7512835 0.042718835
|
||||
17300 100 3.262348 3.262348 1.7648674 0.049291835
|
||||
17400 100 3.4050702 3.4050702 1.8352043 0.04435958
|
||||
17500 100 3.5236051 3.5236051 1.9003369 0.045640904
|
||||
17600 100 3.4005287 3.4005287 1.8404347 0.044832295
|
||||
17700 100 3.3190992 3.3190992 1.8154147 0.046365998
|
||||
17800 100 3.2981138 3.2981138 1.811389 0.04607132
|
||||
17900 100 3.2839466 3.2839466 1.7863773 0.045628167
|
||||
18000 100 3.1519747 3.1519747 1.7382103 0.041739193
|
||||
18100 100 3.1205305 3.1205305 1.7101547 0.043511342
|
||||
18200 100 3.2014874 3.2014874 1.746745 0.04452173
|
||||
18300 100 3.2739622 3.2739622 1.7796276 0.041345823
|
||||
18400 100 3.3157359 3.3157359 1.8158932 0.047414
|
||||
18500 100 3.5592096 3.5592096 1.9307695 0.046458132
|
||||
18600 100 3.6594352 3.6594352 1.9851626 0.046396953
|
||||
18700 100 3.6392917 3.6392917 1.9701361 0.047272883
|
||||
18800 100 3.8490892 3.8490892 2.0832481 0.052344106
|
||||
18900 100 3.8465732 3.8465732 2.0790411 0.054203126
|
||||
19000 100 4.010008 4.010008 2.1620722 0.054242542
|
||||
19100 100 4.0417392 4.0417392 2.168506 0.066484948
|
||||
19200 100 3.8791541 3.8791541 2.0791914 0.060788142
|
||||
19300 100 4.1023603 4.1023603 2.1944127 0.056461298
|
||||
19400 100 4.1294375 4.1294375 2.2009649 0.061099665
|
||||
19500 100 3.9274112 3.9274112 2.0877398 0.066068401
|
||||
19600 100 4.066229 4.066229 2.1678487 0.055961003
|
||||
19700 100 3.9829257 3.9829257 2.1184329 0.061961838
|
||||
19800 100 4.0303258 4.0303258 2.14544 0.053667616
|
||||
19900 100 3.9385166 3.9385166 2.1074364 0.060804382
|
||||
20000 100 3.8534401 3.8534401 2.0796496 0.057588336
|
||||
Loop time of 0.167801 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 12872385.064 tau/day, 29797.188 timesteps/s, 2.980 Matom-step/s
|
||||
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.013849 | 0.013849 | 0.013849 | 0.0 | 8.25
|
||||
Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 22.71
|
||||
Comm | 0.0011352 | 0.0011352 | 0.0011352 | 0.0 | 0.68
|
||||
Output | 0.00073125 | 0.00073125 | 0.00073125 | 0.0 | 0.44
|
||||
Modify | 0.10927 | 0.10927 | 0.10927 | 0.0 | 65.12
|
||||
Other | | 0.004703 | | | 2.80
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 157 ave 157 max 157 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 157
|
||||
Ave neighs/atom = 1.57
|
||||
Neighbor list builds = 914
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
20000 100 3.8534401 3.8534401 2.0796496 0.057176513
|
||||
20100 100 1.2993548 1.2993548 0.81360425 0.016153186
|
||||
20200 100 1.0761427 1.0761427 0.68479926 0.014383682
|
||||
20300 100 0.95889127 0.95889127 0.61193887 0.01314653
|
||||
20400 100 0.89684043 0.89684043 0.57475851 0.011106613
|
||||
20500 100 0.85901565 0.85901565 0.54372093 0.015717834
|
||||
20600 100 0.98438384 0.98438384 0.6079212 0.013965815
|
||||
20700 100 1.1061789 1.1061789 0.66511277 0.013698526
|
||||
20800 100 1.0615292 1.0615292 0.6269413 0.014496973
|
||||
20900 100 0.92980037 0.92980037 0.54727184 0.014568574
|
||||
21000 100 0.71248123 0.71248123 0.41945517 0.01199152
|
||||
21100 100 0.34785801 0.34785801 0.21699877 0.0062324631
|
||||
21200 100 0.2452514 0.2452514 0.15265503 0.0041094159
|
||||
21300 100 0.22937209 0.22937209 0.13988978 0.0034016589
|
||||
21400 100 0.17765021 0.17765021 0.11334596 0.0024169343
|
||||
21500 100 0.11484505 0.11484505 0.078119393 0.0020987046
|
||||
21600 100 0.077564645 0.077564645 0.056175123 0.002107237
|
||||
21700 100 0.049571519 0.049571519 0.039920177 0.00099127481
|
||||
21800 100 0.0403125 0.0403125 0.032827882 0.00074671903
|
||||
21900 100 0.02735168 0.02735168 0.023877339 0.0018186225
|
||||
22000 100 0.02218474 0.02218474 0.01893178 0.00061438633
|
||||
22100 100 0.021701103 0.021701103 0.0179008 0.00068071664
|
||||
22200 100 0.01777321 0.01777321 0.014521817 0.00045296506
|
||||
22300 100 0.016056338 0.016056338 0.01280709 0.00038192299
|
||||
22400 100 0.013344054 0.013344054 0.010788852 0.0002617289
|
||||
22500 100 0.011625836 0.011625836 0.0094362641 0.00045947089
|
||||
22600 100 0.0068875777 0.0068875777 0.0058858647 0.00028566999
|
||||
22700 100 0.0054081662 0.0054081662 0.0049545239 0.00029291503
|
||||
22800 100 0.0045080107 0.0045080107 0.0042362636 0.00015217816
|
||||
22900 100 0.0038090552 0.0038090552 0.0036905284 0.00049430003
|
||||
23000 100 0.003551951 0.003551951 0.0033639677 0.00022478393
|
||||
23100 100 0.0033854012 0.0033854012 0.00317485 0.00015179604
|
||||
23200 100 0.0032951003 0.0032951003 0.0029760374 0.00015363208
|
||||
23300 100 0.0022995179 0.0022995179 0.0023224311 0.00018791799
|
||||
23400 100 0.0020834178 0.0020834178 0.0021434342 0.00020683744
|
||||
23500 100 0.0019221303 0.0019221303 0.0020227484 0.00018960984
|
||||
23600 100 0.0018393381 0.0018393381 0.0019560681 0.00021375486
|
||||
23700 100 0.0019027035 0.0019027035 0.0020047598 0.00010932204
|
||||
23800 100 0.0023612063 0.0023612063 0.0021895633 6.7671176e-05
|
||||
23900 100 0.0019570853 0.0019570853 0.0018847178 5.6761457e-05
|
||||
24000 100 0.0013011744 0.0013011744 0.0013899106 3.8847148e-05
|
||||
24100 100 0.001281115 0.001281115 0.0013737259 3.7559904e-05
|
||||
24200 100 0.0012136262 0.0012136262 0.0013002937 6.8727546e-05
|
||||
24300 100 0.0011789934 0.0011789934 0.0012399341 3.7633632e-05
|
||||
24400 100 0.0011601514 0.0011601514 0.0012186534 4.0077907e-05
|
||||
24500 100 0.0010660295 0.0010660295 0.0011419405 0.00015757237
|
||||
24600 100 0.00098862453 0.00098862453 0.0010869455 4.5714503e-05
|
||||
24700 100 0.00087647136 0.00087647136 0.00091405278 3.3129869e-05
|
||||
24800 100 0.00063913046 0.00063913046 0.00072298864 3.5424308e-05
|
||||
24900 100 0.00062195456 0.00062195456 0.00070527087 2.6201396e-05
|
||||
25000 100 0.00057599538 0.00057599538 0.00065623226 2.0096103e-05
|
||||
Loop time of 0.0771328 on 1 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 28003659.560 tau/day, 64823.286 timesteps/s, 6.482 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0090635 | 0.0090635 | 0.0090635 | 0.0 | 11.75
|
||||
Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 15.59
|
||||
Comm | 0.0008345 | 0.0008345 | 0.0008345 | 0.0 | 1.08
|
||||
Output | 0.00038777 | 0.00038777 | 0.00038777 | 0.0 | 0.50
|
||||
Modify | 0.051619 | 0.051619 | 0.051619 | 0.0 | 66.92
|
||||
Other | | 0.0032 | | | 4.15
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 158 ave 158 max 158 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 158
|
||||
Ave neighs/atom = 1.58
|
||||
Neighbor list builds = 310
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
484
examples/granregion/log.16Mar23.granregion.box.g++.4
Normal file
484
examples/granregion/log.16Mar23.granregion.box.g++.4
Normal file
@ -0,0 +1,484 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# pouring spheres into container box
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary f f f
|
||||
dimension 3
|
||||
comm_modify vel yes
|
||||
|
||||
region box block -10 10 -10 10 -10 10 units box
|
||||
create_box 2 box
|
||||
Created orthogonal box = (-10 -10 -10) to (10 10 10)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
|
||||
pair_coeff * * gran/hooke
|
||||
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 2 all nve/sphere
|
||||
fix 3 all gravity 1.0 vector 0 0 -1
|
||||
|
||||
region slab block -2 2 -2 2 -2 2 units box
|
||||
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
|
||||
Particle insertion: 48 every 566 steps, 100 by step 1133
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute 1 all temp
|
||||
compute_modify 1 dynamic/dof yes
|
||||
|
||||
compute 2 all temp/sphere
|
||||
compute_modify 2 dynamic/dof yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step atoms temp c_1 c_2 press
|
||||
thermo_modify lost ignore
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric 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 = 1.3
|
||||
ghost atom cutoff = 1.3
|
||||
binsize = 0.65, bins = 31 31 31
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke, perpetual
|
||||
attributes: half, newton on, size
|
||||
pair build: half/size/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
0 0 0 0 0 0
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
100 30 0.803783 0.803783 0.39507978 0.0029137134
|
||||
200 30 1.1967995 1.1967995 0.5882574 0.0043383984
|
||||
300 30 1.2814686 1.2814686 0.62987441 0.0046453238
|
||||
400 30 0.82331082 0.82331082 0.41173176 0.0029845017
|
||||
500 30 0.7708462 0.7708462 0.38777784 0.0043831147
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
600 64 0.51564897 0.51564897 0.26631577 0.0040059368
|
||||
700 64 0.57239348 0.57239348 0.29566901 0.0045075987
|
||||
800 64 0.61837087 0.61837087 0.32195387 0.0048123564
|
||||
900 64 0.53061888 0.53061888 0.28564763 0.0055906552
|
||||
1000 64 0.496299 0.496299 0.26801572 0.0061169128
|
||||
1100 64 0.46068308 0.46068308 0.24699057 0.0055717699
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
1200 99 0.39206225 0.39206225 0.21356546 0.0066294211
|
||||
1300 99 0.38624966 0.38624966 0.21345854 0.0049051051
|
||||
1400 99 0.35615284 0.35615284 0.19785725 0.0046170772
|
||||
1500 99 0.31486693 0.31486693 0.17429055 0.0064903432
|
||||
1600 99 0.26369001 0.26369001 0.15095266 0.0045226847
|
||||
1700 100 0.1925923 0.1925923 0.11308104 0.007362313
|
||||
1800 100 0.13724978 0.13724978 0.083276845 0.0058136373
|
||||
1900 100 0.077212636 0.077212636 0.053159386 0.0016509598
|
||||
2000 100 0.065294031 0.065294031 0.04372752 0.0020346467
|
||||
2100 100 0.057431398 0.057431398 0.037977068 0.0012681098
|
||||
2200 100 0.059093046 0.059093046 0.037435194 0.00096610935
|
||||
2300 100 0.034223376 0.034223376 0.025491303 0.00069886041
|
||||
2400 100 0.020558283 0.020558283 0.016163008 0.0017260646
|
||||
2500 100 0.015339698 0.015339698 0.012329233 0.00041312351
|
||||
2600 100 0.012891357 0.012891357 0.0097660566 0.00030356702
|
||||
2700 100 0.0092631621 0.0092631621 0.0073576327 0.00077729311
|
||||
2800 100 0.0073866488 0.0073866488 0.0060126175 0.00018677664
|
||||
2900 100 0.0081122362 0.0081122362 0.0062557089 0.00013749542
|
||||
3000 100 0.0042333757 0.0042333757 0.0035407672 0.00016515787
|
||||
3100 100 0.0035433278 0.0035433278 0.0029683167 0.00033693479
|
||||
3200 100 0.0030692964 0.0030692964 0.0026495167 0.00043739373
|
||||
3300 100 0.0033703684 0.0033703684 0.0026931948 0.00014857157
|
||||
3400 100 0.0018405709 0.0018405709 0.0016990035 6.0202278e-05
|
||||
3500 100 0.0014788087 0.0014788087 0.0013889916 0.00016730937
|
||||
3600 100 0.0015932961 0.0015932961 0.0013807898 0.0001418157
|
||||
3700 100 0.00096238915 0.00096238915 0.00097931829 6.7974535e-05
|
||||
3800 100 0.00093087985 0.00093087985 0.00087659377 0.0001504142
|
||||
3900 100 0.0015825065 0.0015825065 0.0011708936 1.9583518e-05
|
||||
4000 100 0.00062295367 0.00062295367 0.00067129665 3.9455653e-05
|
||||
4100 100 0.00061259406 0.00061259406 0.00065710963 1.8540759e-05
|
||||
4200 100 0.00059619666 0.00059619666 0.00064365219 7.3779336e-06
|
||||
4300 100 0.00051191641 0.00051191641 0.00057870947 6.3349656e-06
|
||||
4400 100 0.00050668587 0.00050668587 0.00057057233 6.2702376e-06
|
||||
4500 100 0.00049474942 0.00049474942 0.00055151343 1.5746831e-05
|
||||
4600 100 0.00049309932 0.00049309932 0.00054086323 6.1021041e-06
|
||||
4700 100 0.00049263883 0.00049263883 0.00052677244 6.0964056e-06
|
||||
4800 100 0.00041885021 0.00041885021 0.00047389202 9.5350789e-05
|
||||
4900 100 0.00035596444 0.00035596444 0.00042522549 5.8036712e-05
|
||||
5000 100 0.00032946897 0.00032946897 0.00040320773 6.5350005e-06
|
||||
Loop time of 0.0763179 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 28302682.620 tau/day, 65515.469 timesteps/s, 6.552 Matom-step/s
|
||||
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0010572 | 0.0039588 | 0.0074661 | 4.6 | 5.19
|
||||
Neigh | 0.0025868 | 0.0049885 | 0.0075283 | 3.4 | 6.54
|
||||
Comm | 0.011862 | 0.014631 | 0.018383 | 2.0 | 19.17
|
||||
Output | 0.0009702 | 0.0012326 | 0.0014234 | 0.5 | 1.62
|
||||
Modify | 0.0019843 | 0.018558 | 0.036592 | 12.2 | 24.32
|
||||
Other | | 0.03295 | | | 43.17
|
||||
|
||||
Nlocal: 25 ave 54 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 4.5 ave 10 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 40.5 ave 94 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 162
|
||||
Ave neighs/atom = 1.62
|
||||
Neighbor list builds = 281
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-5000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101)
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
5000 100 0.00032946897 0.00032946897 0.00040320773 6.050219e-06
|
||||
5100 100 0.54371575 0.54371575 0.29836301 0.008148168
|
||||
5200 100 0.60281896 0.60281896 0.33161676 0.0083772071
|
||||
5300 100 0.70823011 0.70823011 0.38289657 0.0099694209
|
||||
5400 100 0.78467127 0.78467127 0.4133495 0.010119104
|
||||
5500 100 0.85741178 0.85741178 0.44761254 0.013013239
|
||||
5600 100 0.93241573 0.93241573 0.47879351 0.017769592
|
||||
5700 100 1.019104 1.019104 0.51644461 0.015312937
|
||||
5800 100 1.0550014 1.0550014 0.53450507 0.017227797
|
||||
5900 100 1.0910946 1.0910946 0.55272891 0.017469625
|
||||
6000 100 1.1275288 1.1275288 0.56906788 0.018958103
|
||||
6100 100 1.1545017 1.1545017 0.58324166 0.019220208
|
||||
6200 100 1.1815817 1.1815817 0.59552677 0.019397271
|
||||
6300 100 1.1963931 1.1963931 0.60251664 0.018382058
|
||||
6400 100 1.2084652 1.2084652 0.60776713 0.020027986
|
||||
6500 100 1.2217215 1.2217215 0.61406339 0.021750945
|
||||
6600 100 1.2364016 1.2364016 0.62124174 0.021701243
|
||||
6700 100 1.2739954 1.2739954 0.63930766 0.02025277
|
||||
6800 100 1.3032733 1.3032733 0.65268105 0.021684843
|
||||
6900 100 1.3226653 1.3226653 0.66168772 0.021187963
|
||||
7000 100 1.3464995 1.3464995 0.67431153 0.022066117
|
||||
7100 100 1.3250485 1.3250485 0.66342366 0.02109487
|
||||
7200 100 1.3384316 1.3384316 0.67035095 0.021554113
|
||||
7300 100 1.3280234 1.3280234 0.66553439 0.020829435
|
||||
7400 100 1.3218971 1.3218971 0.66186263 0.020882591
|
||||
7500 100 1.3293858 1.3293858 0.66506462 0.020897778
|
||||
7600 100 1.3386019 1.3386019 0.66909392 0.020754479
|
||||
7700 100 1.3465327 1.3465327 0.67316081 0.021231547
|
||||
7800 100 1.3510586 1.3510586 0.67531764 0.021053475
|
||||
7900 100 1.3508987 1.3508987 0.67535907 0.020769633
|
||||
8000 100 1.3575635 1.3575635 0.67875993 0.022020776
|
||||
8100 100 1.3655144 1.3655144 0.68258066 0.021016999
|
||||
8200 100 1.375187 1.375187 0.68732222 0.021385146
|
||||
8300 100 1.3799568 1.3799568 0.69000134 0.02114428
|
||||
8400 100 1.3755871 1.3755871 0.68757909 0.022395102
|
||||
8500 100 1.3708345 1.3708345 0.68509834 0.021603853
|
||||
8600 100 1.3689806 1.3689806 0.68388935 0.022127839
|
||||
8700 100 1.3697516 1.3697516 0.68411868 0.02165119
|
||||
8800 100 1.3700522 1.3700522 0.68423671 0.021554001
|
||||
8900 100 1.3705045 1.3705045 0.68451935 0.021470392
|
||||
9000 100 1.3715107 1.3715107 0.68506443 0.021789844
|
||||
9100 100 1.3707806 1.3707806 0.68467539 0.021451331
|
||||
9200 100 1.371112 1.371112 0.68485975 0.021479203
|
||||
9300 100 1.3716851 1.3716851 0.68516034 0.021515076
|
||||
9400 100 1.3719031 1.3719031 0.68529221 0.021502802
|
||||
9500 100 1.3726759 1.3726759 0.68544012 0.021585119
|
||||
9600 100 1.3746583 1.3746583 0.68636924 0.02206073
|
||||
9700 100 1.3761662 1.3761662 0.68716579 0.021533719
|
||||
9800 100 1.3760157 1.3760157 0.687092 0.02163129
|
||||
9900 100 1.3762626 1.3762626 0.68726404 0.021707045
|
||||
10000 100 1.376303 1.376303 0.68735031 0.022306557
|
||||
Loop time of 0.128472 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 16812995.511 tau/day, 38918.971 timesteps/s, 3.892 Matom-step/s
|
||||
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0012241 | 0.0085024 | 0.016023 | 7.8 | 6.62
|
||||
Neigh | 0.0051137 | 0.0079745 | 0.011012 | 3.2 | 6.21
|
||||
Comm | 0.0050448 | 0.009504 | 0.015048 | 4.6 | 7.40
|
||||
Output | 0.00090309 | 0.0014765 | 0.0019648 | 1.2 | 1.15
|
||||
Modify | 0.0072253 | 0.041211 | 0.076226 | 16.7 | 32.08
|
||||
Other | | 0.0598 | | | 46.55
|
||||
|
||||
Nlocal: 25 ave 51 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 3.25 ave 7 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 46 ave 101 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 184
|
||||
Ave neighs/atom = 1.84
|
||||
Neighbor list builds = 628
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
10000 100 1.376303 1.376303 0.68735031 0.022411506
|
||||
10100 100 0.28192752 0.28192752 0.16298909 0.0041760951
|
||||
10200 100 0.14576408 0.14576408 0.10117889 0.0058653094
|
||||
10300 100 0.10070361 0.10070361 0.078060938 0.0041432979
|
||||
10400 100 0.07455595 0.07455595 0.061163197 0.0029733745
|
||||
10500 100 0.063531027 0.063531027 0.052515707 0.0015731241
|
||||
10600 100 0.049259626 0.049259626 0.041321284 0.00073083104
|
||||
10700 100 0.037377957 0.037377957 0.032017729 0.0022631642
|
||||
10800 100 0.031849901 0.031849901 0.027079116 0.0014148618
|
||||
10900 100 0.02795233 0.02795233 0.02461403 0.00037567522
|
||||
11000 100 0.02597858 0.02597858 0.022516094 0.00054992645
|
||||
11100 100 0.021812043 0.021812043 0.019276946 0.00043233309
|
||||
11200 100 0.019318956 0.019318956 0.017224213 0.00035792964
|
||||
11300 100 0.017760494 0.017760494 0.01578407 0.00056959435
|
||||
11400 100 0.015485043 0.015485043 0.013703 0.00061308169
|
||||
11500 100 0.015051781 0.015051781 0.012994991 0.00040607387
|
||||
11600 100 0.012204953 0.012204953 0.01079191 0.00059482171
|
||||
11700 100 0.011242847 0.011242847 0.0096811013 0.00018299476
|
||||
11800 100 0.0089605707 0.0089605707 0.0075086629 0.0012779422
|
||||
11900 100 0.0065544011 0.0065544011 0.0056480432 0.00039599272
|
||||
12000 100 0.0048068901 0.0048068901 0.004185961 0.00022434097
|
||||
12100 100 0.0045272524 0.0045272524 0.0039084556 7.8443821e-05
|
||||
12200 100 0.0038926209 0.0038926209 0.0033949999 0.00011203445
|
||||
12300 100 0.0034653 0.0034653 0.0030246557 0.00014999893
|
||||
12400 100 0.0034031041 0.0034031041 0.0029879474 7.9628343e-05
|
||||
12500 100 0.0032219984 0.0032219984 0.0028369239 6.1651251e-05
|
||||
12600 100 0.0031148659 0.0031148659 0.0027543848 5.7332789e-05
|
||||
12700 100 0.0027407824 0.0027407824 0.0024822578 5.150993e-05
|
||||
12800 100 0.0026205294 0.0026205294 0.0023576698 8.896122e-05
|
||||
12900 100 0.0025633289 0.0025633289 0.0023134486 7.0525939e-05
|
||||
13000 100 0.0025434711 0.0025434711 0.0022833007 5.5638668e-05
|
||||
13100 100 0.0025046562 0.0025046562 0.002227265 5.2772716e-05
|
||||
13200 100 0.0023544645 0.0023544645 0.0021086805 0.00030775943
|
||||
13300 100 0.0022163971 0.0022163971 0.0020107508 4.9204292e-05
|
||||
13400 100 0.0021307794 0.0021307794 0.0019334987 4.8144132e-05
|
||||
13500 100 0.0019891796 0.0019891796 0.0018128084 4.8532374e-05
|
||||
13600 100 0.0018591538 0.0018591538 0.0016721703 4.4781385e-05
|
||||
13700 100 0.001768055 0.001768055 0.001597222 1.6800418e-05
|
||||
13800 100 0.001569014 0.001569014 0.0014331265 4.2982654e-05
|
||||
13900 100 0.0013700893 0.0013700893 0.0012782771 4.8209662e-05
|
||||
14000 100 0.0012398662 0.0012398662 0.0011606486 5.5766702e-05
|
||||
14100 100 0.0011707267 0.0011707267 0.0010811523 3.4913501e-05
|
||||
14200 100 0.0010483984 0.0010483984 0.0009831881 3.4742894e-05
|
||||
14300 100 0.0010043196 0.0010043196 0.00092474592 3.4196115e-05
|
||||
14400 100 0.00094238924 0.00094238924 0.00087181843 8.1414071e-05
|
||||
14500 100 0.00093341457 0.00093341457 0.00086429224 3.3276909e-05
|
||||
14600 100 0.00086042474 0.00086042474 0.00079524877 3.2260019e-05
|
||||
14700 100 0.00080525469 0.00080525469 0.00075380989 2.8374703e-05
|
||||
14800 100 0.00070848512 0.00070848512 0.0006762901 2.9937591e-05
|
||||
14900 100 0.00060414588 0.00060414588 0.00058494979 2.5684401e-05
|
||||
15000 100 0.00054251571 0.00054251571 0.00053643753 4.5496354e-05
|
||||
Loop time of 0.0553238 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 39042861.362 tau/day, 90376.994 timesteps/s, 9.038 Matom-step/s
|
||||
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.00085556 | 0.0028667 | 0.0052429 | 3.6 | 5.18
|
||||
Neigh | 0.00076731 | 0.0012173 | 0.0016987 | 1.3 | 2.20
|
||||
Comm | 0.0016497 | 0.0060965 | 0.010792 | 5.7 | 11.02
|
||||
Output | 0.00072675 | 0.00099509 | 0.0011615 | 0.0 | 1.80
|
||||
Modify | 0.00064371 | 0.014719 | 0.030427 | 11.6 | 26.61
|
||||
Other | | 0.02943 | | | 53.19
|
||||
|
||||
Nlocal: 25 ave 54 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 5 ave 11 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 40 ave 88 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 160
|
||||
Ave neighs/atom = 1.6
|
||||
Neighbor list builds = 97
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
variable theta equal (step-15000)*(4.0*PI/5000)
|
||||
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
15000 100 0.00054251571 0.00054251571 0.00053643753 4.3506263e-05
|
||||
15100 100 1.1164435 1.1164435 0.7163854 0.017358175
|
||||
15200 100 1.0384203 1.0384203 0.66790042 0.016095459
|
||||
15300 100 1.0829984 1.0829984 0.712381 0.015915015
|
||||
15400 100 1.4187366 1.4187366 0.89537718 0.023771032
|
||||
15500 100 1.5397547 1.5397547 0.97895571 0.025145916
|
||||
15600 100 1.7993339 1.7993339 1.1003794 0.026783317
|
||||
15700 100 1.8858073 1.8858073 1.1481696 0.030802833
|
||||
15800 100 1.9368129 1.9368129 1.1450129 0.032144729
|
||||
15900 100 2.0379823 2.0379823 1.1738926 0.031969116
|
||||
16000 100 2.0655671 2.0655671 1.187038 0.032395513
|
||||
16100 100 2.1199141 2.1199141 1.2102937 0.028830059
|
||||
16200 100 2.1819656 2.1819656 1.245147 0.029493813
|
||||
16300 100 2.2451204 2.2451204 1.2726968 0.029915554
|
||||
16400 100 2.1697892 2.1697892 1.2342734 0.027495983
|
||||
16500 100 2.2689358 2.2689358 1.2710223 0.029516621
|
||||
16600 100 2.3901976 2.3901976 1.3328992 0.030049751
|
||||
16700 100 2.4731258 2.4731258 1.3763126 0.032663365
|
||||
16800 100 2.5708338 2.5708338 1.4255635 0.032731991
|
||||
16900 100 2.7232422 2.7232422 1.5006931 0.036649645
|
||||
17000 100 2.901986 2.901986 1.5886643 0.037333791
|
||||
17100 100 2.8787369 2.8787369 1.5752504 0.03582313
|
||||
17200 100 3.1137189 3.1137189 1.6974538 0.041245422
|
||||
17300 100 3.1805823 3.1805823 1.7370013 0.040766564
|
||||
17400 100 3.3215703 3.3215703 1.8109954 0.044269306
|
||||
17500 100 3.3767256 3.3767256 1.813696 0.048012575
|
||||
17600 100 3.3618731 3.3618731 1.8004834 0.06103562
|
||||
17700 100 3.2288285 3.2288285 1.7447885 0.042875761
|
||||
17800 100 3.2545435 3.2545435 1.7617642 0.04661949
|
||||
17900 100 3.1162969 3.1162969 1.6850561 0.040086156
|
||||
18000 100 3.2053719 3.2053719 1.7132296 0.040657811
|
||||
18100 100 3.2924625 3.2924625 1.7709303 0.048407939
|
||||
18200 100 3.1682076 3.1682076 1.7136129 0.040996326
|
||||
18300 100 3.2244534 3.2244534 1.7401102 0.043957312
|
||||
18400 100 3.1470903 3.1470903 1.7171698 0.043123438
|
||||
18500 100 3.2690021 3.2690021 1.7803818 0.042693323
|
||||
18600 100 3.2566233 3.2566233 1.7670476 0.04776305
|
||||
18700 100 3.384347 3.384347 1.8334885 0.04441225
|
||||
18800 100 3.6479797 3.6479797 1.9565845 0.047454733
|
||||
18900 100 3.6894531 3.6894531 1.9767079 0.053222159
|
||||
19000 100 3.7867788 3.7867788 2.0265223 0.055923793
|
||||
19100 100 3.9120999 3.9120999 2.0850815 0.053591707
|
||||
19200 100 3.8255419 3.8255419 2.0517931 0.061034295
|
||||
19300 100 3.764721 3.764721 2.0089969 0.068118255
|
||||
19400 100 3.8604884 3.8604884 2.0640292 0.052825172
|
||||
19500 100 3.7763823 3.7763823 2.0223758 0.054529616
|
||||
19600 100 3.9158781 3.9158781 2.0873723 0.053130512
|
||||
19700 100 3.6394071 3.6394071 1.9735106 0.047466529
|
||||
19800 100 3.5409741 3.5409741 1.9335311 0.047317029
|
||||
19900 100 3.5961407 3.5961407 1.954696 0.048093129
|
||||
20000 100 3.4355899 3.4355899 1.8679902 0.0486077
|
||||
Loop time of 0.107854 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 20026986.271 tau/day, 46358.765 timesteps/s, 4.636 Matom-step/s
|
||||
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0025992 | 0.0042158 | 0.0061269 | 1.9 | 3.91
|
||||
Neigh | 0.0089595 | 0.011254 | 0.012853 | 1.3 | 10.43
|
||||
Comm | 0.020408 | 0.022579 | 0.024669 | 1.4 | 20.94
|
||||
Output | 0.0010271 | 0.0011457 | 0.0012268 | 0.2 | 1.06
|
||||
Modify | 0.019454 | 0.032696 | 0.040003 | 4.4 | 30.31
|
||||
Other | | 0.03596 | | | 33.34
|
||||
|
||||
Nlocal: 25 ave 36 max 16 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 5.5 ave 8 max 2 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 34.25 ave 48 max 19 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 137
|
||||
Ave neighs/atom = 1.37
|
||||
Neighbor list builds = 908
|
||||
Dangerous builds = 0
|
||||
|
||||
region container delete
|
||||
region container block -6 6 -6 6 -6 6 units box
|
||||
run 5000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes
|
||||
Step Atoms Temp c_1 c_2 Press
|
||||
20000 100 3.4355899 3.4355899 1.8679902 0.047866781
|
||||
20100 100 1.1677914 1.1677914 0.70763342 0.015645481
|
||||
20200 100 0.99137326 0.99137326 0.61064707 0.012080974
|
||||
20300 100 0.84603548 0.84603548 0.52093267 0.012501649
|
||||
20400 100 0.82813609 0.82813609 0.50585936 0.010248184
|
||||
20500 100 0.86524293 0.86524293 0.5210492 0.011145216
|
||||
20600 100 0.92229302 0.92229302 0.54567614 0.012838894
|
||||
20700 100 0.93499886 0.93499886 0.55161401 0.011618713
|
||||
20800 100 0.95831407 0.95831407 0.56173113 0.014502297
|
||||
20900 100 0.88486451 0.88486451 0.51926962 0.013847246
|
||||
21000 100 0.66876325 0.66876325 0.39313901 0.010224296
|
||||
21100 100 0.46578708 0.46578708 0.28086455 0.0089121873
|
||||
21200 100 0.21445902 0.21445902 0.14749113 0.0033665892
|
||||
21300 100 0.12935011 0.12935011 0.09319765 0.002811107
|
||||
21400 100 0.10572326 0.10572326 0.075154962 0.0034728629
|
||||
21500 100 0.10952604 0.10952604 0.073864376 0.0017411404
|
||||
21600 100 0.074321422 0.074321422 0.051368858 0.0037915268
|
||||
21700 100 0.043324694 0.043324694 0.032954769 0.00092476658
|
||||
21800 100 0.034911155 0.034911155 0.026843877 0.00061350592
|
||||
21900 100 0.02261818 0.02261818 0.018357224 0.00049800957
|
||||
22000 100 0.015096211 0.015096211 0.01390442 0.00059260194
|
||||
22100 100 0.016119209 0.016119209 0.013990821 0.00038431756
|
||||
22200 100 0.012184692 0.012184692 0.011062653 0.00030466184
|
||||
22300 100 0.0090526001 0.0090526001 0.0080893293 0.00082507232
|
||||
22400 100 0.007155528 0.007155528 0.0067365227 0.00094740021
|
||||
22500 100 0.0057433117 0.0057433117 0.0057438575 0.00016706605
|
||||
22600 100 0.0053029734 0.0053029734 0.0050429137 0.00018457156
|
||||
22700 100 0.0041888319 0.0041888319 0.0039979907 0.00029467329
|
||||
22800 100 0.0046486843 0.0046486843 0.0042259456 0.00019395675
|
||||
22900 100 0.0046414295 0.0046414295 0.0040659744 0.00016025205
|
||||
23000 100 0.0033983576 0.0033983576 0.0033431909 0.00039998961
|
||||
23100 100 0.0031212625 0.0031212625 0.0031113361 0.00024783655
|
||||
23200 100 0.0026724347 0.0026724347 0.0026905233 0.00026001445
|
||||
23300 100 0.0029222876 0.0029222876 0.002946198 0.00012385327
|
||||
23400 100 0.0023944825 0.0023944825 0.0021829995 0.00016185776
|
||||
23500 100 0.0020384082 0.0020384082 0.0019106613 9.2139544e-05
|
||||
23600 100 0.0019773679 0.0019773679 0.0018577006 8.9169073e-05
|
||||
23700 100 0.0018850072 0.0018850072 0.0017715658 9.1301463e-05
|
||||
23800 100 0.0020857322 0.0020857322 0.001864009 7.4633597e-05
|
||||
23900 100 0.0017616498 0.0017616498 0.001680563 4.8547939e-05
|
||||
24000 100 0.0017183254 0.0017183254 0.0016568629 6.56741e-05
|
||||
24100 100 0.0014311732 0.0014311732 0.0013829993 6.0743962e-05
|
||||
24200 100 0.0013434756 0.0013434756 0.001315682 0.00025727478
|
||||
24300 100 0.0012855885 0.0012855885 0.0012558467 9.0130585e-05
|
||||
24400 100 0.0012731213 0.0012731213 0.0012408428 8.2008231e-05
|
||||
24500 100 0.0011333063 0.0011333063 0.001045815 8.8391061e-05
|
||||
24600 100 0.0010560932 0.0010560932 0.00098304208 5.6725938e-05
|
||||
24700 100 0.00097698038 0.00097698038 0.00092381967 7.1771848e-05
|
||||
24800 100 0.00094316799 0.00094316799 0.00089343119 5.5558578e-05
|
||||
24900 100 0.00082812377 0.00082812377 0.00076615512 5.8668812e-05
|
||||
25000 100 0.00076097781 0.00076097781 0.00069462801 6.5742694e-05
|
||||
Loop time of 0.0523621 on 4 procs for 5000 steps with 100 atoms
|
||||
|
||||
Performance: 41251226.669 tau/day, 95488.951 timesteps/s, 9.549 Matom-step/s
|
||||
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0011166 | 0.0029573 | 0.0049613 | 3.3 | 5.65
|
||||
Neigh | 0.0026276 | 0.0033989 | 0.0041666 | 1.1 | 6.49
|
||||
Comm | 0.0054479 | 0.0084136 | 0.01182 | 2.9 | 16.07
|
||||
Output | 0.00070658 | 0.00092447 | 0.0010421 | 0.0 | 1.77
|
||||
Modify | 0.0015069 | 0.012796 | 0.025273 | 9.9 | 24.44
|
||||
Other | | 0.02387 | | | 45.59
|
||||
|
||||
Nlocal: 25 ave 55 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 6 ave 14 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 39.25 ave 88 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 157
|
||||
Ave neighs/atom = 1.57
|
||||
Neighbor list builds = 280
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
635
examples/granregion/log.16Mar23.granregion.funnel.g++.1
Normal file
635
examples/granregion/log.16Mar23.granregion.funnel.g++.1
Normal file
@ -0,0 +1,635 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# pour particles into cone-shaped funnel, settle them, let them run out bottom
|
||||
|
||||
variable name string funnel_pour
|
||||
|
||||
thermo_modify flush yes
|
||||
units si
|
||||
variable PI equal 3.141592653589
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Geometry-related parameters
|
||||
###############################################
|
||||
|
||||
variable xlo equal 10
|
||||
variable xhi equal 40
|
||||
variable ylo equal 10
|
||||
variable yhi equal 40
|
||||
variable zlo equal -20
|
||||
variable zhi equal 50
|
||||
|
||||
variable xc equal 25
|
||||
variable yc equal 25
|
||||
|
||||
variable zconehi equal 50
|
||||
variable zconelo equal 10
|
||||
variable zcyllo equal 0
|
||||
variable radconelo equal 2
|
||||
variable radconehi equal 20
|
||||
|
||||
################################################
|
||||
# Particle sizes
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.25
|
||||
variable rhi equal 0.5
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.25
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.5
|
||||
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.5
|
||||
|
||||
###############################################
|
||||
# Granular contact parameters
|
||||
###############################################
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable density equal 1.0
|
||||
variable EYoung equal 10^5
|
||||
variable Poisson equal 2.0/7.0
|
||||
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+0.285714285714286))
|
||||
|
||||
variable gravity equal 1.0
|
||||
|
||||
variable reff equal 0.5*(${rhi}+${rlo})
|
||||
variable reff equal 0.5*(0.5+${rlo})
|
||||
variable reff equal 0.5*(0.5+0.25)
|
||||
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
|
||||
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
|
||||
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
|
||||
|
||||
## Typical way to set kn, kt, etc.:
|
||||
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
|
||||
variable kt equal 4.0*${GShear}/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
|
||||
|
||||
variable a equal (-2.0*log(${coeffRes})/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/3.141592653589)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 903.503751814138*0.5
|
||||
|
||||
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.05
|
||||
variable dt equal 0.00210943016014969*0.05
|
||||
timestep ${dt}
|
||||
timestep 0.000105471508007485
|
||||
|
||||
###############################################
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton off
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 50
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (10 10 -20) to (40 40 50)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.5 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 30, bins = 1 1 3
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/multi/newtoff
|
||||
stencil: full/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
# insertion region for fix/pour
|
||||
|
||||
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 25 10 30 50 side in units box
|
||||
|
||||
# define cone and cylinder regions - see lammps doc on region command
|
||||
# note new open options
|
||||
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
|
||||
|
||||
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
|
||||
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 conereg cylreg
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
|
||||
Particle insertion: 3000 every 59965 steps, 2000 by step 1
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
# Initial run to fill up the cone
|
||||
|
||||
run 20000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
0 0 0 -0
|
||||
1000 0.52844331 2000 -0
|
||||
2000 0.76085445 2000 -0
|
||||
3000 0.99183068 2000 -0
|
||||
4000 1.2193085 2000 -0
|
||||
5000 1.4439617 2000 -0
|
||||
6000 1.6703511 2000 -0
|
||||
7000 1.9053408 2000 -0
|
||||
8000 2.1323525 2000 -0
|
||||
9000 2.3566342 2000 -0
|
||||
10000 2.5829638 2000 -0
|
||||
11000 2.8106202 2000 -0
|
||||
12000 3.0371473 2000 -0
|
||||
13000 3.2621782 2000 -0
|
||||
14000 3.4860689 2000 -0
|
||||
15000 3.7138322 2000 -0
|
||||
16000 3.9424002 2000 -0
|
||||
17000 4.1703584 2000 -0
|
||||
18000 4.3973348 2000 -0
|
||||
19000 4.6213358 2000 -0
|
||||
20000 4.8547603 2000 -0
|
||||
Loop time of 4.85478 on 1 procs for 20000 steps with 2000 atoms
|
||||
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.52375 | 0.52375 | 0.52375 | 0.0 | 10.79
|
||||
Neigh | 0.070018 | 0.070018 | 0.070018 | 0.0 | 1.44
|
||||
Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 0.23
|
||||
Output | 0.00071321 | 0.00071321 | 0.00071321 | 0.0 | 0.01
|
||||
Modify | 4.1233 | 4.1233 | 4.1233 | 0.0 | 84.93
|
||||
Other | | 0.126 | | | 2.59
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1607 ave 1607 max 1607 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1607
|
||||
Ave neighs/atom = 0.8035
|
||||
Neighbor list builds = 71
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 150000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
20000 0 2000 6652.2957
|
||||
21000 0.22761741 2000 6807.2201
|
||||
22000 0.45508977 2000 6973.9359
|
||||
23000 0.68132308 2000 7142.3648
|
||||
24000 0.91084802 2000 7276.9717
|
||||
25000 1.1397154 2000 7369.4191
|
||||
26000 1.3724974 2000 7497.6526
|
||||
27000 1.6037436 2000 7638.946
|
||||
28000 1.8381254 2000 7780.0339
|
||||
29000 2.0763695 2000 7881.8177
|
||||
30000 2.3169444 2000 7967.2641
|
||||
31000 2.5544704 2000 7994.9273
|
||||
32000 2.7981688 2000 7937.0671
|
||||
33000 3.0486439 2000 7774.0508
|
||||
34000 3.3065315 2000 7591.1491
|
||||
35000 3.5712927 2000 7357.5176
|
||||
36000 3.8415508 2000 7147.2024
|
||||
37000 4.1137466 2000 6979.1604
|
||||
38000 4.3946186 2000 6813.2152
|
||||
39000 4.6737386 2000 6660.2701
|
||||
40000 4.9654287 2000 6502.8957
|
||||
41000 5.2606376 2000 6324.3951
|
||||
42000 5.5633065 2000 6132.7516
|
||||
43000 5.8692745 2000 5913.1841
|
||||
44000 6.1757115 2000 5732.2095
|
||||
45000 6.4896845 2000 5508.8322
|
||||
46000 6.8170163 2000 5306.8932
|
||||
47000 7.1514543 2000 5152.0521
|
||||
48000 7.4863157 2000 5028.2274
|
||||
49000 7.8214974 2000 4896.102
|
||||
50000 8.1600826 2000 4723.5189
|
||||
51000 8.4984004 2000 4583.7526
|
||||
52000 8.8500924 2000 4447.0187
|
||||
53000 9.2046999 2000 4303.2307
|
||||
54000 9.5724785 2000 4168.5251
|
||||
55000 9.9479954 2000 4036.9704
|
||||
56000 10.324666 2000 3901.1183
|
||||
57000 10.708944 2000 3716.7071
|
||||
58000 11.108887 2000 3473.5422
|
||||
59000 11.515057 2000 3245.1223
|
||||
60000 11.922119 2000 3039.7845
|
||||
61000 12.331146 2000 2780.0187
|
||||
62000 12.745147 2000 2577.3345
|
||||
63000 13.169644 2000 2346.2488
|
||||
64000 13.602869 2000 2116.7298
|
||||
65000 14.044828 2000 1903.7828
|
||||
66000 14.49159 2000 1631.1676
|
||||
67000 14.953127 2000 1431.0198
|
||||
68000 15.428874 2000 1212.875
|
||||
69000 15.981012 2000 995.45046
|
||||
70000 16.458356 2000 811.54766
|
||||
71000 16.936094 2000 624.08622
|
||||
72000 17.432306 2000 471.00862
|
||||
73000 17.949423 2000 358.33486
|
||||
74000 18.467878 2000 284.39416
|
||||
75000 18.970599 2000 234.26671
|
||||
76000 19.45957 2000 185.61836
|
||||
77000 19.959792 2000 152.95918
|
||||
78000 20.455734 2000 122.49023
|
||||
79000 20.93849 2000 102.29396
|
||||
80000 21.430632 2000 86.284684
|
||||
81000 21.925932 2000 73.984781
|
||||
82000 22.428573 2000 63.042918
|
||||
83000 22.945552 2000 53.338428
|
||||
84000 23.467102 2000 45.89585
|
||||
85000 23.992243 2000 40.412826
|
||||
86000 24.512956 2000 34.183381
|
||||
87000 25.037944 2000 29.671524
|
||||
88000 25.56622 2000 26.90414
|
||||
89000 26.102251 2000 24.362631
|
||||
90000 26.638165 2000 21.887341
|
||||
91000 27.17863 2000 19.985662
|
||||
92000 27.72662 2000 18.728162
|
||||
93000 28.276842 2000 16.99941
|
||||
94000 28.830281 2000 15.71941
|
||||
95000 29.389744 2000 14.744057
|
||||
96000 29.972451 2000 14.214918
|
||||
97000 30.575245 2000 13.450182
|
||||
98000 31.141552 2000 12.79222
|
||||
99000 31.711177 2000 12.10595
|
||||
100000 32.286609 2000 11.281863
|
||||
101000 32.879692 2000 10.025419
|
||||
102000 33.460265 2000 9.9574468
|
||||
103000 34.040002 2000 9.4078117
|
||||
104000 34.619096 2000 8.9079161
|
||||
105000 35.199384 2000 8.6269302
|
||||
106000 35.784782 2000 8.5512649
|
||||
107000 36.37489 2000 8.4703948
|
||||
108000 36.963891 2000 8.2747542
|
||||
109000 37.551549 2000 8.2895118
|
||||
110000 38.154561 2000 8.1785613
|
||||
111000 38.749306 2000 7.8443234
|
||||
112000 39.344241 2000 7.7436124
|
||||
113000 39.938878 2000 7.8118604
|
||||
114000 40.531935 2000 7.3806177
|
||||
115000 41.130022 2000 7.0857235
|
||||
116000 41.726772 2000 7.1346752
|
||||
117000 42.322611 2000 7.0653751
|
||||
118000 42.927287 2000 6.6314104
|
||||
119000 43.524125 2000 6.2169614
|
||||
120000 44.127912 2000 5.8988829
|
||||
121000 44.724988 2000 5.4197277
|
||||
122000 45.328051 2000 4.6381303
|
||||
123000 45.93285 2000 4.4949206
|
||||
124000 46.54149 2000 4.4261118
|
||||
125000 47.301723 2000 4.4223703
|
||||
126000 48.071689 2000 4.4858898
|
||||
127000 48.834286 2000 4.3312536
|
||||
128000 49.448737 2000 3.7124973
|
||||
129000 50.169622 2000 3.5467396
|
||||
130000 50.867494 2000 3.5104139
|
||||
131000 51.585563 2000 3.5725612
|
||||
132000 52.240372 2000 3.669455
|
||||
133000 52.892134 2000 3.6168912
|
||||
134000 53.50594 2000 3.3598517
|
||||
135000 54.114565 2000 3.3743407
|
||||
136000 54.725082 2000 3.1109764
|
||||
137000 55.358218 2000 3.0720146
|
||||
138000 55.977314 2000 3.1303776
|
||||
139000 56.589791 2000 3.2052806
|
||||
140000 57.212518 2000 2.8958882
|
||||
141000 57.867102 2000 2.9931572
|
||||
142000 58.690342 2000 3.0967832
|
||||
143000 59.418639 2000 3.0576365
|
||||
144000 60.035852 2000 3.2016943
|
||||
145000 60.666569 2000 3.3817709
|
||||
146000 61.368878 2000 3.4527239
|
||||
147000 62.159309 2000 3.5928733
|
||||
148000 62.879677 2000 3.7784682
|
||||
149000 63.50784 2000 3.6587944
|
||||
150000 64.129366 2000 3.7945669
|
||||
151000 64.74324 2000 3.5551557
|
||||
152000 65.360802 2000 3.6248848
|
||||
153000 65.979475 2000 3.7361463
|
||||
154000 66.593554 2000 3.8534319
|
||||
155000 67.30899 2000 4.0101408
|
||||
156000 68.295637 2000 3.7670652
|
||||
157000 69.257704 2000 3.1487676
|
||||
158000 70.085566 2000 2.980076
|
||||
159000 70.914218 2000 3.0350592
|
||||
160000 71.734553 2000 3.125389
|
||||
161000 72.423913 2000 2.7516115
|
||||
162000 73.264994 2000 2.413911
|
||||
163000 74.126424 2000 2.297713
|
||||
164000 75.050891 2000 2.3190806
|
||||
165000 75.917063 2000 2.2868879
|
||||
166000 76.783267 2000 2.1658547
|
||||
167000 77.516683 2000 1.7511071
|
||||
168000 78.319102 2000 1.4112478
|
||||
169000 78.961239 2000 1.3623558
|
||||
170000 79.578448 2000 1.3701579
|
||||
Loop time of 79.5785 on 1 procs for 150000 steps with 2000 atoms
|
||||
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 40.78 | 40.78 | 40.78 | 0.0 | 51.25
|
||||
Neigh | 0.6504 | 0.6504 | 0.6504 | 0.0 | 0.82
|
||||
Comm | 0.090848 | 0.090848 | 0.090848 | 0.0 | 0.11
|
||||
Output | 0.0059597 | 0.0059597 | 0.0059597 | 0.0 | 0.01
|
||||
Modify | 36.939 | 36.939 | 36.939 | 0.0 | 46.42
|
||||
Other | | 1.112 | | | 1.40
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 15308 ave 15308 max 15308 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 15308
|
||||
Ave neighs/atom = 7.654
|
||||
Neighbor list builds = 367
|
||||
Dangerous builds = 0
|
||||
|
||||
# remove "plug" - need to redefine cylinder region & union
|
||||
|
||||
region cylreg delete
|
||||
region hopreg delete
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 cylreg conereg
|
||||
|
||||
unfix hopper3
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
run 100000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
170000 0 2000 1.3701579
|
||||
171000 0.71457906 2000 2.3724823
|
||||
172000 1.4067557 2000 3.5881441
|
||||
173000 2.0500352 2000 5.3771633
|
||||
174000 2.8020081 2000 7.5896471
|
||||
175000 3.467807 2000 10.77251
|
||||
176000 4.064748 2000 14.806868
|
||||
177000 4.6769962 2000 19.607624
|
||||
178000 5.26259 2000 25.426227
|
||||
179000 5.8424937 2000 32.23584
|
||||
180000 6.4222206 2000 39.930468
|
||||
181000 6.9910375 2000 47.686304
|
||||
182000 7.5601562 2000 56.506806
|
||||
183000 8.1243537 2000 66.514326
|
||||
184000 8.6871123 2000 77.554644
|
||||
185000 9.3749051 2000 89.224002
|
||||
186000 10.008412 2000 102.07846
|
||||
187000 10.668269 2000 116.08141
|
||||
188000 11.26663 2000 130.97964
|
||||
189000 11.874542 2000 146.77806
|
||||
190000 12.436262 2000 162.79858
|
||||
191000 12.973297 2000 179.02052
|
||||
192000 13.532286 2000 196.26683
|
||||
193000 14.056018 2000 214.38928
|
||||
194000 14.593726 2000 232.32068
|
||||
195000 15.115478 2000 251.74644
|
||||
196000 15.637308 2000 272.25231
|
||||
197000 16.159144 2000 294.64075
|
||||
198000 16.676958 2000 318.32895
|
||||
199000 17.186114 2000 342.44005
|
||||
200000 17.706244 2000 368.35469
|
||||
201000 18.221731 2000 395.2465
|
||||
202000 18.739505 2000 422.63599
|
||||
203000 19.259645 2000 450.45248
|
||||
204000 19.769875 2000 479.60812
|
||||
205000 20.293972 2000 510.44155
|
||||
206000 20.806658 2000 543.25751
|
||||
207000 21.348998 2000 577.35928
|
||||
208000 21.888691 2000 612.29718
|
||||
209000 22.421596 2000 647.8951
|
||||
210000 22.922782 2000 683.79409
|
||||
211000 23.473165 2000 720.36556
|
||||
212000 24.008952 2000 759.27331
|
||||
213000 24.56155 2000 798.27302
|
||||
214000 25.062386 2000 837.93849
|
||||
215000 25.563743 2000 877.92945
|
||||
216000 26.066188 2000 919.62532
|
||||
217000 26.584605 2000 962.83509
|
||||
218000 27.15076 2000 1008.5243
|
||||
219000 27.651387 2000 1054.5769
|
||||
220000 28.146147 2000 1103.1843
|
||||
221000 28.644239 2000 1153.0349
|
||||
222000 29.141899 2000 1204.5599
|
||||
223000 29.636644 2000 1257.1367
|
||||
224000 30.13786 2000 1308.6735
|
||||
WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487)
|
||||
225000 30.638093 1999 1360.1205
|
||||
226000 31.127956 1998 1404.8405
|
||||
227000 31.620394 1996 1448.4869
|
||||
228000 32.108597 1992 1491.8112
|
||||
229000 32.592048 1985 1518.7013
|
||||
230000 33.067462 1971 1507.6699
|
||||
231000 33.552874 1965 1533.5096
|
||||
232000 34.037763 1948 1489.4128
|
||||
233000 34.531058 1933 1477.4536
|
||||
234000 35.01451 1915 1425.8398
|
||||
235000 35.495081 1904 1410.1451
|
||||
236000 35.963357 1892 1401.7595
|
||||
237000 36.428382 1880 1368.893
|
||||
238000 36.890459 1868 1341.8885
|
||||
239000 37.358838 1850 1286.7968
|
||||
240000 37.828549 1833 1219.5123
|
||||
241000 38.29428 1820 1173.3608
|
||||
242000 38.750021 1806 1106.0727
|
||||
243000 39.206425 1788 1035.912
|
||||
244000 39.690492 1779 1021.6147
|
||||
245000 40.138287 1767 969.40032
|
||||
246000 40.582591 1757 939.12022
|
||||
247000 41.02378 1739 840.9396
|
||||
248000 41.472154 1730 822.06575
|
||||
249000 41.916625 1719 762.11057
|
||||
250000 42.365019 1707 708.50308
|
||||
251000 42.804617 1700 692.12647
|
||||
252000 43.257666 1697 694.5812
|
||||
253000 43.777656 1686 652.36951
|
||||
254000 44.244131 1682 662.95256
|
||||
255000 44.667759 1677 637.34619
|
||||
256000 45.111967 1672 630.71277
|
||||
257000 45.550194 1669 641.87365
|
||||
258000 45.985106 1665 635.862
|
||||
259000 46.42582 1664 658.5339
|
||||
260000 46.860965 1662 669.95468
|
||||
261000 47.298309 1660 676.93495
|
||||
262000 47.748236 1657 681.72646
|
||||
263000 48.215018 1655 687.4078
|
||||
264000 48.657973 1651 681.61352
|
||||
265000 49.076584 1647 673.20622
|
||||
266000 49.497823 1644 677.30073
|
||||
267000 49.917789 1641 671.05897
|
||||
268000 50.347112 1639 689.55776
|
||||
269000 50.778062 1637 711.98809
|
||||
270000 51.226034 1633 705.29974
|
||||
Loop time of 51.2261 on 1 procs for 100000 steps with 1633 atoms
|
||||
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 27.462 | 27.462 | 27.462 | 0.0 | 53.61
|
||||
Neigh | 0.47887 | 0.47887 | 0.47887 | 0.0 | 0.93
|
||||
Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 0.11
|
||||
Output | 0.0039167 | 0.0039167 | 0.0039167 | 0.0 | 0.01
|
||||
Modify | 22.566 | 22.566 | 22.566 | 0.0 | 44.05
|
||||
Other | | 0.6567 | | | 1.28
|
||||
|
||||
Nlocal: 1633 ave 1633 max 1633 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 11358 ave 11358 max 11358 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 11358
|
||||
Ave neighs/atom = 6.955297
|
||||
Neighbor list builds = 244
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:02:15
|
||||
635
examples/granregion/log.16Mar23.granregion.funnel.g++.4
Normal file
635
examples/granregion/log.16Mar23.granregion.funnel.g++.4
Normal file
@ -0,0 +1,635 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# pour particles into cone-shaped funnel, settle them, let them run out bottom
|
||||
|
||||
variable name string funnel_pour
|
||||
|
||||
thermo_modify flush yes
|
||||
units si
|
||||
variable PI equal 3.141592653589
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Geometry-related parameters
|
||||
###############################################
|
||||
|
||||
variable xlo equal 10
|
||||
variable xhi equal 40
|
||||
variable ylo equal 10
|
||||
variable yhi equal 40
|
||||
variable zlo equal -20
|
||||
variable zhi equal 50
|
||||
|
||||
variable xc equal 25
|
||||
variable yc equal 25
|
||||
|
||||
variable zconehi equal 50
|
||||
variable zconelo equal 10
|
||||
variable zcyllo equal 0
|
||||
variable radconelo equal 2
|
||||
variable radconehi equal 20
|
||||
|
||||
################################################
|
||||
# Particle sizes
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.25
|
||||
variable rhi equal 0.5
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.25
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.5
|
||||
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.5
|
||||
|
||||
###############################################
|
||||
# Granular contact parameters
|
||||
###############################################
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable density equal 1.0
|
||||
variable EYoung equal 10^5
|
||||
variable Poisson equal 2.0/7.0
|
||||
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+${Poisson}))
|
||||
variable GShear equal 100000/(2*(1+0.285714285714286))
|
||||
|
||||
variable gravity equal 1.0
|
||||
|
||||
variable reff equal 0.5*(${rhi}+${rlo})
|
||||
variable reff equal 0.5*(0.5+${rlo})
|
||||
variable reff equal 0.5*(0.5+0.25)
|
||||
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
|
||||
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
|
||||
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
|
||||
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
|
||||
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
|
||||
|
||||
## Typical way to set kn, kt, etc.:
|
||||
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
|
||||
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
|
||||
variable kt equal 4.0*${GShear}/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
|
||||
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
|
||||
|
||||
variable a equal (-2.0*log(${coeffRes})/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/${PI})^2
|
||||
variable a equal (-2.0*log(0.1)/3.141592653589)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 903.503751814138*0.5
|
||||
|
||||
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
|
||||
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.05
|
||||
variable dt equal 0.00210943016014969*0.05
|
||||
timestep ${dt}
|
||||
timestep 0.000105471508007485
|
||||
|
||||
###############################################
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton off
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 ${zlo} ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 ${zhi}
|
||||
region boxreg block 10 40 10 40 -20 50
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (10 10 -20) to (40 40 50)
|
||||
1 by 1 by 4 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.5 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 30, bins = 1 1 3
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/multi/newtoff
|
||||
stencil: full/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
# insertion region for fix/pour
|
||||
|
||||
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
|
||||
region insreg cylinder z 25 25 10 30 50 side in units box
|
||||
|
||||
# define cone and cylinder regions - see lammps doc on region command
|
||||
# note new open options
|
||||
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
|
||||
|
||||
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
|
||||
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
|
||||
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 conereg cylreg
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
|
||||
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
|
||||
Particle insertion: 3000 every 59965 steps, 2000 by step 1
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
# Initial run to fill up the cone
|
||||
|
||||
run 20000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
0 0 0 -0
|
||||
1000 0.55467905 2000 -0
|
||||
2000 0.77825615 2000 -0
|
||||
3000 0.99338813 2000 -0
|
||||
4000 1.2048904 2000 -0
|
||||
5000 1.4073987 2000 -0
|
||||
6000 1.6070452 2000 -0
|
||||
7000 1.8056594 2000 -0
|
||||
8000 1.9907326 2000 -0
|
||||
9000 2.1732359 2000 -0
|
||||
10000 2.3525506 2000 -0
|
||||
11000 2.4202338 2000 -0
|
||||
12000 2.4883928 2000 -0
|
||||
13000 2.5587335 2000 -0
|
||||
14000 2.6327822 2000 -0
|
||||
15000 2.7095893 2000 -0
|
||||
16000 2.7909032 2000 -0
|
||||
17000 2.8763781 2000 -0
|
||||
18000 2.9671807 2000 -0
|
||||
19000 3.05783 2000 -0
|
||||
20000 3.1546642 2000 -0
|
||||
Loop time of 3.1547 on 4 procs for 20000 steps with 2000 atoms
|
||||
|
||||
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.045592 | 0.12271 | 0.29398 | 28.5 | 3.89
|
||||
Neigh | 0.011353 | 0.019401 | 0.032667 | 5.7 | 0.61
|
||||
Comm | 0.043342 | 0.09899 | 0.1539 | 14.6 | 3.14
|
||||
Output | 0.00097884 | 0.0019761 | 0.0024333 | 1.3 | 0.06
|
||||
Modify | 0.8096 | 1.2822 | 2.26 | 50.7 | 40.65
|
||||
Other | | 1.629 | | | 51.65
|
||||
|
||||
Nlocal: 500 ave 510 max 493 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Nghost: 154 ave 227 max 79 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 415.5 ave 610 max 258 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1662
|
||||
Ave neighs/atom = 0.831
|
||||
Neighbor list builds = 71
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 150000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
20000 0 2000 6652.2957
|
||||
21000 0.068149031 2000 6807.2201
|
||||
22000 0.13906682 2000 6973.9359
|
||||
23000 0.21167896 2000 7142.3648
|
||||
24000 0.28828482 2000 7276.9717
|
||||
25000 0.36895294 2000 7369.4191
|
||||
26000 0.45705665 2000 7497.6526
|
||||
27000 0.55283141 2000 7638.946
|
||||
28000 0.65163553 2000 7780.0339
|
||||
29000 0.75208427 2000 7881.8177
|
||||
30000 0.85956458 2000 7967.2641
|
||||
31000 0.94177635 2000 7994.9273
|
||||
32000 1.0345834 2000 7937.0672
|
||||
33000 1.1315152 2000 7774.0508
|
||||
34000 1.2426423 2000 7591.1511
|
||||
35000 1.3578344 2000 7357.5032
|
||||
36000 1.4893311 2000 7147.3776
|
||||
37000 1.6240315 2000 6980.0719
|
||||
38000 1.7664339 2000 6813.0872
|
||||
39000 1.91857 2000 6657.0694
|
||||
40000 2.0835393 2000 6505.1356
|
||||
41000 2.2038908 2000 6330.3106
|
||||
42000 2.330345 2000 6148.0635
|
||||
43000 2.4596185 2000 5933.4808
|
||||
44000 2.5912876 2000 5759.5507
|
||||
45000 2.7316375 2000 5510.4729
|
||||
46000 2.8777238 2000 5332.8673
|
||||
47000 3.0357893 2000 5164.4197
|
||||
48000 3.1931582 2000 5027.4099
|
||||
49000 3.341993 2000 4904.6999
|
||||
50000 3.4914327 2000 4712.0967
|
||||
51000 3.6880787 2000 4575.8693
|
||||
52000 3.8868278 2000 4443.4894
|
||||
53000 4.0538325 2000 4272.1666
|
||||
54000 4.2275386 2000 4113.2811
|
||||
55000 4.3935565 2000 3974.5981
|
||||
56000 4.6008319 2000 3863.5272
|
||||
57000 4.8305792 2000 3676.8918
|
||||
58000 5.1085757 2000 3446.5177
|
||||
59000 5.3025239 2000 3227.8857
|
||||
60000 5.5061134 2000 2997.8151
|
||||
61000 5.6771065 2000 2745.5998
|
||||
62000 5.8533046 2000 2530.2536
|
||||
63000 6.0266287 2000 2352.9283
|
||||
64000 6.1975348 2000 2102.4916
|
||||
65000 6.375875 2000 1906.3034
|
||||
66000 6.6008814 2000 1683.179
|
||||
67000 6.8728018 2000 1440.0663
|
||||
68000 7.1104699 2000 1220.2743
|
||||
69000 7.3660591 2000 1012.4596
|
||||
70000 7.6208232 2000 796.99913
|
||||
71000 7.8459169 2000 631.28788
|
||||
72000 8.0433916 2000 459.93641
|
||||
73000 8.2225178 2000 359.28959
|
||||
74000 8.3982201 2000 286.19292
|
||||
75000 8.5769976 2000 235.53259
|
||||
76000 8.7541865 2000 187.55737
|
||||
77000 9.0010462 2000 144.42323
|
||||
78000 9.2721615 2000 116.12613
|
||||
79000 9.4992863 2000 95.625301
|
||||
80000 9.7368141 2000 82.645629
|
||||
81000 9.9462546 2000 72.124657
|
||||
82000 10.15281 2000 64.266704
|
||||
83000 10.365519 2000 56.7285
|
||||
84000 10.55069 2000 49.44393
|
||||
85000 10.764107 2000 42.434733
|
||||
86000 10.993211 2000 37.816266
|
||||
87000 11.243268 2000 33.892006
|
||||
88000 11.487204 2000 29.898596
|
||||
89000 11.684173 2000 26.4401
|
||||
90000 11.880908 2000 23.329056
|
||||
91000 12.078366 2000 21.291141
|
||||
92000 12.347446 2000 19.494401
|
||||
93000 12.582632 2000 18.157646
|
||||
94000 12.833491 2000 17.176709
|
||||
95000 13.109452 2000 16.059418
|
||||
96000 13.34541 2000 15.524934
|
||||
97000 13.604566 2000 13.887097
|
||||
98000 13.816696 2000 12.98846
|
||||
99000 14.043128 2000 12.325347
|
||||
100000 14.35998 2000 11.567779
|
||||
101000 14.584033 2000 11.097346
|
||||
102000 14.793606 2000 10.981696
|
||||
103000 15.011832 2000 10.914661
|
||||
104000 15.223053 2000 10.183009
|
||||
105000 15.435892 2000 9.9825606
|
||||
106000 15.651946 2000 9.5164341
|
||||
107000 15.870696 2000 9.4270389
|
||||
108000 16.237826 2000 9.2752131
|
||||
109000 16.525601 2000 8.580319
|
||||
110000 16.74452 2000 8.3138082
|
||||
111000 16.991527 2000 7.826454
|
||||
112000 17.322972 2000 7.5958866
|
||||
113000 17.649386 2000 7.2760339
|
||||
114000 17.967676 2000 7.2879075
|
||||
115000 18.27941 2000 6.8298855
|
||||
116000 18.619507 2000 6.6964815
|
||||
117000 18.979092 2000 6.490952
|
||||
118000 19.303215 2000 6.0204595
|
||||
119000 19.683409 2000 5.9293145
|
||||
120000 20.034873 2000 5.7244854
|
||||
121000 20.329374 2000 5.4221021
|
||||
122000 20.670529 2000 4.8227757
|
||||
123000 20.970073 2000 4.7914829
|
||||
124000 21.297132 2000 4.6895984
|
||||
125000 21.524346 2000 4.4951309
|
||||
126000 21.742931 2000 4.5186107
|
||||
127000 21.983039 2000 4.5989696
|
||||
128000 22.203881 2000 4.5578225
|
||||
129000 22.428553 2000 4.2667783
|
||||
130000 22.662049 2000 4.0855202
|
||||
131000 22.893977 2000 4.129346
|
||||
132000 23.134398 2000 4.1720282
|
||||
133000 23.367561 2000 4.3178701
|
||||
134000 23.614361 2000 4.1047803
|
||||
135000 23.840139 2000 3.856834
|
||||
136000 24.095293 2000 4.0099605
|
||||
137000 24.320746 2000 4.1104868
|
||||
138000 24.555868 2000 4.1538456
|
||||
139000 24.798604 2000 4.3079797
|
||||
140000 25.125474 2000 4.0655486
|
||||
141000 25.360498 2000 4.1257388
|
||||
142000 25.597535 2000 4.1180413
|
||||
143000 25.824173 2000 4.2764691
|
||||
144000 26.082826 2000 4.3992832
|
||||
145000 26.307002 2000 4.0978942
|
||||
146000 26.532413 2000 4.1776805
|
||||
147000 26.759469 2000 4.2261665
|
||||
148000 26.989405 2000 4.4049886
|
||||
149000 27.215826 2000 4.5559941
|
||||
150000 27.443235 2000 4.7449947
|
||||
151000 27.670397 2000 4.962558
|
||||
152000 27.901368 2000 4.8517188
|
||||
153000 28.148201 2000 4.9263912
|
||||
154000 28.379071 2000 4.6200149
|
||||
155000 28.621063 2000 4.8289752
|
||||
156000 28.870192 2000 5.043235
|
||||
157000 29.105614 2000 5.2399981
|
||||
158000 29.330537 2000 5.494424
|
||||
159000 29.558095 2000 4.9215021
|
||||
160000 29.785841 2000 4.8938104
|
||||
161000 30.011182 2000 5.0832139
|
||||
162000 30.23825 2000 5.2281894
|
||||
163000 30.464829 2000 5.4710487
|
||||
164000 30.719854 2000 5.7311326
|
||||
165000 31.038065 2000 5.9048483
|
||||
166000 31.340672 2000 6.1177544
|
||||
167000 31.649901 2000 4.0749212
|
||||
168000 31.928746 2000 4.0087545
|
||||
169000 32.153717 2000 2.8333927
|
||||
170000 32.380796 2000 2.6131424
|
||||
Loop time of 32.3808 on 4 procs for 150000 steps with 2000 atoms
|
||||
|
||||
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 6.997 | 12.251 | 14.992 | 89.3 | 37.83
|
||||
Neigh | 0.1358 | 0.20191 | 0.24331 | 9.0 | 0.62
|
||||
Comm | 1.2102 | 2.0432 | 2.4992 | 36.1 | 6.31
|
||||
Output | 0.0079578 | 0.012222 | 0.020149 | 4.4 | 0.04
|
||||
Modify | 7.1333 | 9.974 | 12.03 | 56.2 | 30.80
|
||||
Other | | 7.899 | | | 24.39
|
||||
|
||||
Nlocal: 500 ave 547 max 414 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 447.5 ave 678 max 201 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 4478.75 ave 5715 max 3358 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 17915
|
||||
Ave neighs/atom = 8.9575
|
||||
Neighbor list builds = 375
|
||||
Dangerous builds = 0
|
||||
|
||||
# remove "plug" - need to redefine cylinder region & union
|
||||
|
||||
region cylreg delete
|
||||
region hopreg delete
|
||||
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
|
||||
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
|
||||
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
|
||||
|
||||
region hopreg union 2 cylreg conereg
|
||||
|
||||
unfix hopper3
|
||||
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
||||
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
||||
|
||||
run 100000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes
|
||||
Step CPU Atoms KinEng
|
||||
170000 0 2000 2.6131424
|
||||
171000 0.22601136 2000 3.529459
|
||||
172000 0.45221016 2000 4.7071494
|
||||
173000 0.68427839 2000 6.3480095
|
||||
174000 0.91114205 2000 8.8055429
|
||||
175000 1.1431874 2000 12.020148
|
||||
176000 1.3732197 2000 16.079961
|
||||
177000 1.6051751 2000 20.911155
|
||||
178000 1.8346523 2000 26.447901
|
||||
179000 2.0762403 2000 32.277607
|
||||
180000 2.3420473 2000 39.374754
|
||||
181000 2.6328957 2000 46.824434
|
||||
182000 2.8669203 2000 54.755937
|
||||
183000 3.1047916 2000 63.957816
|
||||
184000 3.3310346 2000 74.217343
|
||||
185000 3.5685015 2000 85.472859
|
||||
186000 3.7955114 2000 97.586962
|
||||
187000 4.0326183 2000 110.39658
|
||||
188000 4.267244 2000 123.54524
|
||||
189000 4.4987867 2000 137.45798
|
||||
190000 4.7358838 2000 151.81094
|
||||
191000 4.9494874 2000 166.91945
|
||||
192000 5.1552044 2000 182.93379
|
||||
193000 5.3547002 2000 200.32195
|
||||
194000 5.5590208 2000 218.31863
|
||||
195000 5.7575332 2000 237.22122
|
||||
196000 5.9520759 2000 255.12936
|
||||
197000 6.1457469 2000 273.87347
|
||||
198000 6.341216 2000 293.82126
|
||||
199000 6.5397944 2000 315.13067
|
||||
200000 6.7418645 2000 337.18517
|
||||
201000 6.9368245 2000 359.48438
|
||||
202000 7.1538903 2000 382.76229
|
||||
203000 7.3864641 2000 408.60338
|
||||
204000 7.6731476 2000 435.15421
|
||||
205000 7.9053649 2000 462.53542
|
||||
206000 8.1480905 2000 490.85791
|
||||
207000 8.3856692 2000 519.80878
|
||||
208000 8.6034715 2000 550.44978
|
||||
209000 8.8046602 2000 581.78594
|
||||
210000 9.0044136 2000 615.02491
|
||||
211000 9.2216638 2000 649.34564
|
||||
212000 9.4269046 2000 684.24357
|
||||
213000 9.6587854 2000 720.72627
|
||||
214000 9.8596293 2000 757.96901
|
||||
215000 10.05877 2000 796.8493
|
||||
216000 10.256066 2000 836.58839
|
||||
217000 10.48718 2000 877.81823
|
||||
218000 10.694787 2000 920.81077
|
||||
219000 10.891455 2000 963.77552
|
||||
220000 11.147269 2000 1007.6868
|
||||
221000 11.400829 2000 1054.0654
|
||||
222000 11.65238 2000 1102.4934
|
||||
223000 11.846807 2000 1151.1348
|
||||
224000 12.040148 2000 1200.6622
|
||||
225000 12.229259 2000 1251.5126
|
||||
WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487)
|
||||
226000 12.420863 1999 1299.6349
|
||||
227000 12.635492 1997 1338.1126
|
||||
228000 12.827738 1987 1354.6661
|
||||
229000 13.016127 1980 1369.1412
|
||||
230000 13.211511 1970 1369.1776
|
||||
231000 13.404909 1963 1377.7863
|
||||
232000 13.602332 1950 1362.1028
|
||||
233000 13.796103 1938 1344.4535
|
||||
234000 13.988442 1924 1318.1397
|
||||
235000 14.185813 1907 1269.3181
|
||||
236000 14.378388 1895 1242.269
|
||||
237000 14.568867 1881 1188.0729
|
||||
238000 14.75676 1868 1162.8778
|
||||
239000 14.947894 1854 1111.9974
|
||||
240000 15.160004 1840 1050.2813
|
||||
241000 15.340495 1831 1024.5782
|
||||
242000 15.523597 1816 980.07203
|
||||
243000 15.725193 1807 973.84606
|
||||
244000 15.902549 1796 936.95947
|
||||
245000 16.081382 1790 916.53685
|
||||
246000 16.261081 1780 893.82891
|
||||
247000 16.451727 1770 853.09944
|
||||
248000 16.628641 1755 804.73429
|
||||
249000 16.804105 1749 773.19378
|
||||
250000 16.978354 1738 734.78084
|
||||
251000 17.152527 1725 668.92528
|
||||
252000 17.328291 1717 651.36038
|
||||
253000 17.512786 1706 595.48412
|
||||
254000 17.695931 1699 564.79829
|
||||
255000 17.874221 1695 558.19897
|
||||
256000 18.050516 1693 568.02459
|
||||
257000 18.228697 1692 584.97166
|
||||
258000 18.400925 1689 574.19701
|
||||
259000 18.576449 1687 583.36332
|
||||
260000 18.754006 1684 577.56927
|
||||
261000 18.946091 1681 582.0375
|
||||
262000 19.182957 1679 583.29644
|
||||
263000 19.394795 1676 575.09831
|
||||
264000 19.604668 1673 575.78272
|
||||
265000 19.81517 1672 595.66572
|
||||
266000 20.046658 1670 610.84262
|
||||
267000 20.332684 1665 588.36505
|
||||
268000 20.573691 1662 593.44831
|
||||
269000 20.800574 1660 600.31964
|
||||
270000 21.058624 1656 588.46212
|
||||
Loop time of 21.0587 on 4 procs for 100000 steps with 1656 atoms
|
||||
|
||||
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.8632 | 8.4037 | 11.541 | 97.3 | 39.91
|
||||
Neigh | 0.13431 | 0.15665 | 0.17248 | 3.8 | 0.74
|
||||
Comm | 0.70516 | 1.4552 | 1.9637 | 40.7 | 6.91
|
||||
Output | 0.0030904 | 0.0079543 | 0.016722 | 5.9 | 0.04
|
||||
Modify | 5.3661 | 6.1781 | 6.8249 | 22.0 | 29.34
|
||||
Other | | 4.857 | | | 23.06
|
||||
|
||||
Nlocal: 414 ave 426 max 385 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Nghost: 408 ave 634 max 183 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 3463 ave 4360 max 2354 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 13852
|
||||
Ave neighs/atom = 8.3647343
|
||||
Neighbor list builds = 255
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:56
|
||||
634
examples/granregion/log.16Mar23.granregion.mixer.g++.1
Normal file
634
examples/granregion/log.16Mar23.granregion.mixer.g++.1
Normal file
@ -0,0 +1,634 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable name string mixer
|
||||
|
||||
thermo_modify flush yes
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Particle parameters
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.3
|
||||
variable rhi equal 0.6
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.3
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.6
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.6
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable kn equal 10^5
|
||||
variable kt equal 0.2*${kn}
|
||||
variable kt equal 0.2*100000
|
||||
|
||||
variable gravity equal 1.0
|
||||
variable density equal 1.0
|
||||
|
||||
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
|
||||
variable a equal (-2.0*log(${coeffRes})/PI)^2
|
||||
variable a equal (-2.0*log(0.1)/PI)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 806.699778405191*0.5
|
||||
|
||||
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.02
|
||||
variable dt equal 0.00236257621510454*0.02
|
||||
timestep ${dt}
|
||||
timestep 4.72515243020908e-05
|
||||
|
||||
###############################################
|
||||
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton on
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block 0 20 0 20 0 20
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (0 0 0) to (20 20 20)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.6 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 20, bins = 1 1 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton on, size, history
|
||||
pair build: half/size/multi/newton
|
||||
stencil: half/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
region insreg cylinder z 10 10 8 10 18 side in units box
|
||||
region cylreg cylinder z 10 10 10 0 20 side in units box
|
||||
|
||||
variable theta equal (step/400000)*2*PI
|
||||
|
||||
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
|
||||
region mixer intersect 3 cylreg b1 b2 side in
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
|
||||
|
||||
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
|
||||
Particle insertion: 444 every 84653 steps, 1000 by step 169307
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke v_theta
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
run 200000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
0 0 0 -0 0
|
||||
1000 0.11477344 444 -0 0.015707963
|
||||
2000 0.21604269 444 -0 0.031415927
|
||||
3000 0.31421365 444 -0 0.04712389
|
||||
4000 0.41095902 444 -0 0.062831853
|
||||
5000 0.50703042 444 -0 0.078539816
|
||||
6000 0.60585007 444 -0 0.09424778
|
||||
7000 0.70232419 444 -0 0.10995574
|
||||
8000 0.80002622 444 -0 0.12566371
|
||||
9000 0.89464008 444 -0 0.14137167
|
||||
10000 0.99260726 444 -0 0.15707963
|
||||
11000 1.090675 444 -0 0.1727876
|
||||
12000 1.1878107 444 -0 0.18849556
|
||||
13000 1.2860401 444 -0 0.20420352
|
||||
14000 1.3830433 444 -0 0.21991149
|
||||
15000 1.4834023 444 -0 0.23561945
|
||||
16000 1.5799984 444 -0 0.25132741
|
||||
17000 1.6758091 444 -0 0.26703538
|
||||
18000 1.7713554 444 -0 0.28274334
|
||||
19000 1.8684734 444 -0 0.2984513
|
||||
20000 1.9661563 444 -0 0.31415927
|
||||
21000 2.0629748 444 -0 0.32986723
|
||||
22000 2.1575594 444 -0 0.34557519
|
||||
23000 2.2530422 444 -0 0.36128316
|
||||
24000 2.3525179 444 -0 0.37699112
|
||||
25000 2.4494323 444 -0 0.39269908
|
||||
26000 2.5454666 444 -0 0.40840704
|
||||
27000 2.6402269 444 -0 0.42411501
|
||||
28000 2.7364338 444 -0 0.43982297
|
||||
29000 2.8349 444 -0 0.45553093
|
||||
30000 2.9327959 444 -0 0.4712389
|
||||
31000 3.0304534 444 -0 0.48694686
|
||||
32000 3.1315005 444 -0 0.50265482
|
||||
33000 3.2290307 444 -0 0.51836279
|
||||
34000 3.3243787 444 -0 0.53407075
|
||||
35000 3.4232964 444 -0 0.54977871
|
||||
36000 3.5235978 444 -0 0.56548668
|
||||
37000 3.6214101 444 -0 0.58119464
|
||||
38000 3.7179412 444 -0 0.5969026
|
||||
39000 3.8159856 444 -0 0.61261057
|
||||
40000 3.9121916 444 -0 0.62831853
|
||||
41000 4.0080794 444 -0 0.64402649
|
||||
42000 4.1087349 444 -0 0.65973446
|
||||
43000 4.2059697 444 -0 0.67544242
|
||||
44000 4.3043867 444 -0 0.69115038
|
||||
45000 4.4014253 444 -0 0.70685835
|
||||
46000 4.5000241 444 -0 0.72256631
|
||||
47000 4.5970258 444 -0 0.73827427
|
||||
48000 4.6929243 444 -0 0.75398224
|
||||
49000 4.7894702 444 -0 0.7696902
|
||||
50000 4.8858098 444 -0 0.78539816
|
||||
51000 4.985063 444 -0 0.80110613
|
||||
52000 5.0863877 444 -0 0.81681409
|
||||
53000 5.181301 444 -0 0.83252205
|
||||
54000 5.2819523 444 -0 0.84823002
|
||||
55000 5.3895357 444 -0 0.86393798
|
||||
56000 5.5225568 444 -0 0.87964594
|
||||
57000 5.6473901 444 -0 0.89535391
|
||||
58000 5.7786123 444 -0 0.91106187
|
||||
59000 5.8932617 444 -0 0.92676983
|
||||
60000 6.004952 444 -0 0.9424778
|
||||
61000 6.1168028 444 -0 0.95818576
|
||||
62000 6.2274784 444 -0 0.97389372
|
||||
63000 6.341172 444 -0 0.98960169
|
||||
64000 6.4565154 444 -0 1.0053096
|
||||
65000 6.5684785 444 -0 1.0210176
|
||||
66000 6.6836542 444 -0 1.0367256
|
||||
67000 6.797745 444 -0 1.0524335
|
||||
68000 6.9091592 444 -0 1.0681415
|
||||
69000 7.0230958 444 -0 1.0838495
|
||||
70000 7.140508 444 -0 1.0995574
|
||||
71000 7.2547153 444 -0 1.1152654
|
||||
72000 7.3698096 444 -0 1.1309734
|
||||
73000 7.4846587 444 -0 1.1466813
|
||||
74000 7.6005538 444 -0 1.1623893
|
||||
75000 7.715498 444 -0 1.1780972
|
||||
76000 7.8306339 444 -0 1.1938052
|
||||
77000 7.9458861 444 -0 1.2095132
|
||||
78000 8.0608796 444 -0 1.2252211
|
||||
79000 8.1819612 444 -0 1.2409291
|
||||
80000 8.3017939 444 -0 1.2566371
|
||||
81000 8.4206794 444 -0 1.272345
|
||||
82000 8.5396045 444 -0 1.288053
|
||||
83000 8.6588178 444 -0 1.303761
|
||||
84000 8.7939815 444 -0 1.3194689
|
||||
85000 8.9999511 888 -0 1.3351769
|
||||
86000 9.2762515 888 -0 1.3508848
|
||||
87000 9.5497189 888 -0 1.3665928
|
||||
88000 9.8025426 888 -0 1.3823008
|
||||
89000 10.063005 888 -0 1.3980087
|
||||
90000 10.343956 888 -0 1.4137167
|
||||
91000 10.630004 888 -0 1.4294247
|
||||
92000 10.865437 888 -0 1.4451326
|
||||
93000 11.090302 888 -0 1.4608406
|
||||
94000 11.306921 888 -0 1.4765485
|
||||
95000 11.525442 888 -0 1.4922565
|
||||
96000 11.786482 888 -0 1.5079645
|
||||
97000 12.033336 888 -0 1.5236724
|
||||
98000 12.258224 888 -0 1.5393804
|
||||
99000 12.486583 888 -0 1.5550884
|
||||
100000 12.70566 888 -0 1.5707963
|
||||
101000 12.934051 888 -0 1.5865043
|
||||
102000 13.194977 888 -0 1.6022123
|
||||
103000 13.503561 888 -0 1.6179202
|
||||
104000 13.737785 888 -0 1.6336282
|
||||
105000 13.96388 888 -0 1.6493361
|
||||
106000 14.190156 888 -0 1.6650441
|
||||
107000 14.416346 888 -0 1.6807521
|
||||
108000 14.642321 888 -0 1.69646
|
||||
109000 14.877668 888 -0 1.712168
|
||||
110000 15.114644 888 -0 1.727876
|
||||
111000 15.354762 888 -0 1.7435839
|
||||
112000 15.615795 888 -0 1.7592919
|
||||
113000 15.854301 888 -0 1.7749998
|
||||
114000 16.099855 888 -0 1.7907078
|
||||
115000 16.344044 888 -0 1.8064158
|
||||
116000 16.60829 888 -0 1.8221237
|
||||
117000 16.847146 888 -0 1.8378317
|
||||
118000 17.086787 888 -0 1.8535397
|
||||
119000 17.324264 888 -0 1.8692476
|
||||
120000 17.563913 888 -0 1.8849556
|
||||
121000 17.798333 888 -0 1.9006636
|
||||
122000 18.033339 888 -0 1.9163715
|
||||
123000 18.275883 888 -0 1.9320795
|
||||
124000 18.542879 888 -0 1.9477874
|
||||
125000 18.790098 888 -0 1.9634954
|
||||
126000 19.034113 888 -0 1.9792034
|
||||
127000 19.286183 888 -0 1.9949113
|
||||
128000 19.574764 888 -0 2.0106193
|
||||
129000 19.832536 888 -0 2.0263273
|
||||
130000 20.085705 888 -0 2.0420352
|
||||
131000 20.327805 888 -0 2.0577432
|
||||
132000 20.576476 888 -0 2.0734512
|
||||
133000 20.82021 888 -0 2.0891591
|
||||
134000 21.063425 888 -0 2.1048671
|
||||
135000 21.304848 888 -0 2.120575
|
||||
136000 21.554936 888 -0 2.136283
|
||||
137000 21.797949 888 -0 2.151991
|
||||
138000 22.041181 888 -0 2.1676989
|
||||
139000 22.288509 888 -0 2.1834069
|
||||
140000 22.539512 888 -0 2.1991149
|
||||
141000 22.786046 888 -0 2.2148228
|
||||
142000 23.052553 888 -0 2.2305308
|
||||
143000 23.321282 888 -0 2.2462387
|
||||
144000 23.619171 888 -0 2.2619467
|
||||
145000 23.918581 888 -0 2.2776547
|
||||
146000 24.200849 888 -0 2.2933626
|
||||
147000 24.500127 888 -0 2.3090706
|
||||
148000 24.756357 888 -0 2.3247786
|
||||
149000 25.015262 888 -0 2.3404865
|
||||
150000 25.271136 888 -0 2.3561945
|
||||
151000 25.519846 888 -0 2.3719025
|
||||
152000 25.780481 888 -0 2.3876104
|
||||
153000 26.027917 888 -0 2.4033184
|
||||
154000 26.277021 888 -0 2.4190263
|
||||
155000 26.54158 888 -0 2.4347343
|
||||
156000 26.828357 888 -0 2.4504423
|
||||
157000 27.172993 888 -0 2.4661502
|
||||
158000 27.454171 888 -0 2.4818582
|
||||
159000 27.72964 888 -0 2.4975662
|
||||
160000 28.007464 888 -0 2.5132741
|
||||
161000 28.28268 888 -0 2.5289821
|
||||
162000 28.561094 888 -0 2.54469
|
||||
163000 28.839295 888 -0 2.560398
|
||||
164000 29.117588 888 -0 2.576106
|
||||
165000 29.394126 888 -0 2.5918139
|
||||
166000 29.675102 888 -0 2.6075219
|
||||
167000 29.951524 888 -0 2.6232299
|
||||
168000 30.233181 888 -0 2.6389378
|
||||
169000 30.516798 888 -0 2.6546458
|
||||
170000 30.818897 1000 -0 2.6703538
|
||||
171000 31.215403 1000 -0 2.6860617
|
||||
172000 31.528362 1000 -0 2.7017697
|
||||
173000 31.844759 1000 -0 2.7174776
|
||||
174000 32.159787 1000 -0 2.7331856
|
||||
175000 32.482605 1000 -0 2.7488936
|
||||
176000 32.798004 1000 -0 2.7646015
|
||||
177000 33.112668 1000 -0 2.7803095
|
||||
178000 33.429501 1000 -0 2.7960175
|
||||
179000 33.74646 1000 -0 2.8117254
|
||||
180000 34.059172 1000 -0 2.8274334
|
||||
181000 34.381226 1000 -0 2.8431414
|
||||
182000 34.697465 1000 -0 2.8588493
|
||||
183000 35.008892 1000 -0 2.8745573
|
||||
184000 35.332856 1000 -0 2.8902652
|
||||
185000 35.650733 1000 -0 2.9059732
|
||||
186000 35.971328 1000 -0 2.9216812
|
||||
187000 36.298046 1000 -0 2.9373891
|
||||
188000 36.622634 1000 -0 2.9530971
|
||||
189000 36.945728 1000 -0 2.9688051
|
||||
190000 37.268801 1000 -0 2.984513
|
||||
191000 37.592615 1000 -0 3.000221
|
||||
192000 37.915197 1000 -0 3.0159289
|
||||
193000 38.226138 1000 -0 3.0316369
|
||||
194000 38.534735 1000 -0 3.0473449
|
||||
195000 38.844711 1000 -0 3.0630528
|
||||
196000 39.159518 1000 -0 3.0787608
|
||||
197000 39.474235 1000 -0 3.0944688
|
||||
198000 39.786609 1000 -0 3.1101767
|
||||
199000 40.10213 1000 -0 3.1258847
|
||||
200000 40.421226 1000 -0 3.1415927
|
||||
Loop time of 40.4213 on 1 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 20199.903 tau/day, 4947.886 timesteps/s, 4.948 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.6681 | 3.6681 | 3.6681 | 0.0 | 9.07
|
||||
Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 0.12
|
||||
Comm | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.32
|
||||
Output | 0.0071363 | 0.0071363 | 0.0071363 | 0.0 | 0.02
|
||||
Modify | 35.563 | 35.563 | 35.563 | 0.0 | 87.98
|
||||
Other | | 0.5999 | | | 1.48
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 197 ave 197 max 197 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3812 ave 3812 max 3812 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3812
|
||||
Ave neighs/atom = 3.812
|
||||
Neighbor list builds = 205
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 200000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
200000 0 1000 1.0188213 3.1415927
|
||||
201000 0.31745969 1000 1.0237918 3.1573006
|
||||
202000 0.6315036 1000 1.0177231 3.1730086
|
||||
203000 0.9480314 1000 1.0127096 3.1887165
|
||||
204000 1.2572431 1000 1.0084386 3.2044245
|
||||
205000 1.5683429 1000 0.9957528 3.2201325
|
||||
206000 1.8801922 1000 1.0003921 3.2358404
|
||||
207000 2.1905883 1000 0.99358387 3.2515484
|
||||
208000 2.4948426 1000 0.99103748 3.2672564
|
||||
209000 2.8195665 1000 0.98488628 3.2829643
|
||||
210000 3.1420952 1000 0.98305824 3.2986723
|
||||
211000 3.4618849 1000 0.97185818 3.3143802
|
||||
212000 3.7910078 1000 0.96191966 3.3300882
|
||||
213000 4.1184009 1000 0.95953159 3.3457962
|
||||
214000 4.4491355 1000 0.95307268 3.3615041
|
||||
215000 4.7782398 1000 0.95612155 3.3772121
|
||||
216000 5.1088177 1000 0.96582166 3.3929201
|
||||
217000 5.4376503 1000 0.96124408 3.408628
|
||||
218000 5.7707229 1000 0.95705813 3.424336
|
||||
219000 6.1055922 1000 0.9660222 3.440044
|
||||
220000 6.4418056 1000 0.97539486 3.4557519
|
||||
221000 6.7755181 1000 0.97919396 3.4714599
|
||||
222000 7.104521 1000 0.97448171 3.4871678
|
||||
223000 7.4368025 1000 0.95742917 3.5028758
|
||||
224000 7.7623405 1000 0.94218245 3.5185838
|
||||
225000 8.0932682 1000 0.93056484 3.5342917
|
||||
226000 8.4217598 1000 0.92009109 3.5499997
|
||||
227000 8.747426 1000 0.90684871 3.5657077
|
||||
228000 9.0818038 1000 0.91719046 3.5814156
|
||||
229000 9.4125504 1000 0.92681746 3.5971236
|
||||
230000 9.7439963 1000 0.9195493 3.6128316
|
||||
231000 10.075499 1000 0.93275667 3.6285395
|
||||
232000 10.404017 1000 0.9494565 3.6442475
|
||||
233000 10.774786 1000 0.95036607 3.6599554
|
||||
234000 11.158713 1000 0.9596283 3.6756634
|
||||
235000 11.566878 1000 0.98314341 3.6913714
|
||||
236000 11.977294 1000 0.98115865 3.7070793
|
||||
237000 12.347191 1000 0.9723466 3.7227873
|
||||
238000 12.686388 1000 0.95267817 3.7384953
|
||||
239000 13.031631 1000 0.92661956 3.7542032
|
||||
240000 13.451121 1000 0.92237207 3.7699112
|
||||
241000 13.855031 1000 0.91301732 3.7856191
|
||||
242000 14.272001 1000 0.90488754 3.8013271
|
||||
243000 14.632631 1000 0.90430417 3.8170351
|
||||
244000 14.97608 1000 0.90179051 3.832743
|
||||
245000 15.419173 1000 0.89658897 3.848451
|
||||
246000 15.903699 1000 0.89583335 3.864159
|
||||
247000 16.312374 1000 0.89409138 3.8798669
|
||||
248000 16.660472 1000 0.89948364 3.8955749
|
||||
249000 17.063147 1000 0.90196936 3.9112829
|
||||
250000 17.423622 1000 0.89616943 3.9269908
|
||||
251000 17.76439 1000 0.87816303 3.9426988
|
||||
252000 18.103828 1000 0.86705341 3.9584067
|
||||
253000 18.454644 1000 0.84494344 3.9741147
|
||||
254000 18.876297 1000 0.81541663 3.9898227
|
||||
255000 19.264851 1000 0.80071805 4.0055306
|
||||
256000 19.669757 1000 0.80290754 4.0212386
|
||||
257000 20.066097 1000 0.80000385 4.0369466
|
||||
258000 20.481516 1000 0.80379277 4.0526545
|
||||
259000 20.851537 1000 0.81091684 4.0683625
|
||||
260000 21.246226 1000 0.80124855 4.0840704
|
||||
261000 21.586832 1000 0.79581606 4.0997784
|
||||
262000 21.968726 1000 0.78415946 4.1154864
|
||||
263000 22.388474 1000 0.78837276 4.1311943
|
||||
264000 22.76238 1000 0.78962435 4.1469023
|
||||
265000 23.13787 1000 0.79388706 4.1626103
|
||||
266000 23.470742 1000 0.80484385 4.1783182
|
||||
267000 23.801402 1000 0.79505699 4.1940262
|
||||
268000 24.14266 1000 0.78663829 4.2097342
|
||||
269000 24.545281 1000 0.77557297 4.2254421
|
||||
270000 24.886776 1000 0.76992342 4.2411501
|
||||
271000 25.218744 1000 0.75955867 4.256858
|
||||
272000 25.549898 1000 0.76207709 4.272566
|
||||
273000 25.882738 1000 0.76891185 4.288274
|
||||
274000 26.212384 1000 0.77380617 4.3039819
|
||||
275000 26.540612 1000 0.77349795 4.3196899
|
||||
276000 26.869636 1000 0.77559636 4.3353979
|
||||
277000 27.200449 1000 0.76806972 4.3511058
|
||||
278000 27.548549 1000 0.76223861 4.3668138
|
||||
279000 27.883681 1000 0.76306533 4.3825218
|
||||
280000 28.221552 1000 0.76369569 4.3982297
|
||||
281000 28.558479 1000 0.75945303 4.4139377
|
||||
282000 28.892758 1000 0.75872312 4.4296456
|
||||
283000 29.224927 1000 0.75354345 4.4453536
|
||||
284000 29.565477 1000 0.74433058 4.4610616
|
||||
285000 29.914679 1000 0.7349005 4.4767695
|
||||
286000 30.265305 1000 0.73182808 4.4924775
|
||||
287000 30.607982 1000 0.73334122 4.5081855
|
||||
288000 30.94168 1000 0.73308623 4.5238934
|
||||
289000 31.276062 1000 0.73620818 4.5396014
|
||||
290000 31.614934 1000 0.73906492 4.5553093
|
||||
291000 31.959782 1000 0.73921306 4.5710173
|
||||
292000 32.296279 1000 0.73919766 4.5867253
|
||||
293000 32.615262 1000 0.75148875 4.6024332
|
||||
294000 32.93925 1000 0.76390126 4.6181412
|
||||
295000 33.266316 1000 0.76421084 4.6338492
|
||||
296000 33.591115 1000 0.78124272 4.6495571
|
||||
297000 33.924279 1000 0.78526224 4.6652651
|
||||
298000 34.256265 1000 0.78279226 4.6809731
|
||||
299000 34.584382 1000 0.78390001 4.696681
|
||||
300000 34.910629 1000 0.78017239 4.712389
|
||||
301000 35.233205 1000 0.77432653 4.7280969
|
||||
302000 35.55956 1000 0.7627792 4.7438049
|
||||
303000 35.885484 1000 0.75222273 4.7595129
|
||||
304000 36.205453 1000 0.73765921 4.7752208
|
||||
305000 36.525101 1000 0.72338298 4.7909288
|
||||
306000 36.845236 1000 0.71944975 4.8066368
|
||||
307000 37.168044 1000 0.71547274 4.8223447
|
||||
308000 37.491196 1000 0.71267737 4.8380527
|
||||
309000 37.827079 1000 0.70506173 4.8537606
|
||||
310000 38.168049 1000 0.70685173 4.8694686
|
||||
311000 38.504282 1000 0.70327488 4.8851766
|
||||
312000 38.846152 1000 0.69732519 4.9008845
|
||||
313000 39.191958 1000 0.70137823 4.9165925
|
||||
314000 39.532177 1000 0.70613806 4.9323005
|
||||
315000 39.876728 1000 0.70981591 4.9480084
|
||||
316000 40.225244 1000 0.72246602 4.9637164
|
||||
317000 40.573681 1000 0.71946499 4.9794244
|
||||
318000 40.918134 1000 0.73275857 4.9951323
|
||||
319000 41.261914 1000 0.74357547 5.0108403
|
||||
320000 41.607984 1000 0.74138038 5.0265482
|
||||
321000 41.957822 1000 0.73285846 5.0422562
|
||||
322000 42.30176 1000 0.72990718 5.0579642
|
||||
323000 42.644077 1000 0.72024459 5.0736721
|
||||
324000 42.985509 1000 0.71052943 5.0893801
|
||||
325000 43.323921 1000 0.69560261 5.1050881
|
||||
326000 43.664945 1000 0.69939398 5.120796
|
||||
327000 44.004741 1000 0.71331291 5.136504
|
||||
328000 44.347204 1000 0.72181082 5.152212
|
||||
329000 44.689866 1000 0.72534262 5.1679199
|
||||
330000 45.055673 1000 0.73874292 5.1836279
|
||||
331000 45.400501 1000 0.74135464 5.1993358
|
||||
332000 45.743289 1000 0.73578005 5.2150438
|
||||
333000 46.087061 1000 0.72662516 5.2307518
|
||||
334000 46.427231 1000 0.72030125 5.2464597
|
||||
335000 46.767813 1000 0.72801784 5.2621677
|
||||
336000 47.108619 1000 0.73020974 5.2778757
|
||||
337000 47.44666 1000 0.7344527 5.2935836
|
||||
338000 47.784653 1000 0.73826638 5.3092916
|
||||
339000 48.124114 1000 0.74079395 5.3249995
|
||||
340000 48.463953 1000 0.74030413 5.3407075
|
||||
341000 48.804616 1000 0.74815855 5.3564155
|
||||
342000 49.143226 1000 0.75762011 5.3721234
|
||||
343000 49.482788 1000 0.76311094 5.3878314
|
||||
344000 49.822597 1000 0.76394459 5.4035394
|
||||
345000 50.162186 1000 0.75550163 5.4192473
|
||||
346000 50.496689 1000 0.7594991 5.4349553
|
||||
347000 50.831695 1000 0.76650932 5.4506633
|
||||
348000 51.167201 1000 0.76750437 5.4663712
|
||||
349000 51.501847 1000 0.77084248 5.4820792
|
||||
350000 51.841805 1000 0.76487701 5.4977871
|
||||
351000 52.179907 1000 0.76870148 5.5134951
|
||||
352000 52.517605 1000 0.77597853 5.5292031
|
||||
353000 52.850047 1000 0.77929348 5.544911
|
||||
354000 53.182408 1000 0.7744937 5.560619
|
||||
355000 53.512931 1000 0.76114616 5.576327
|
||||
356000 53.845782 1000 0.75392687 5.5920349
|
||||
357000 54.178336 1000 0.74858889 5.6077429
|
||||
358000 54.514517 1000 0.75630978 5.6234508
|
||||
359000 54.850783 1000 0.75781107 5.6391588
|
||||
360000 55.183323 1000 0.75613713 5.6548668
|
||||
361000 55.518704 1000 0.75250391 5.6705747
|
||||
362000 55.851425 1000 0.75790051 5.6862827
|
||||
363000 56.212376 1000 0.75283475 5.7019907
|
||||
364000 56.542027 1000 0.7431151 5.7176986
|
||||
365000 56.874325 1000 0.73274509 5.7334066
|
||||
366000 57.208926 1000 0.72261631 5.7491146
|
||||
367000 57.596495 1000 0.71279773 5.7648225
|
||||
368000 58.007863 1000 0.70452113 5.7805305
|
||||
369000 58.346944 1000 0.69777381 5.7962384
|
||||
370000 58.686215 1000 0.69698007 5.8119464
|
||||
371000 59.030366 1000 0.69322062 5.8276544
|
||||
372000 59.368607 1000 0.67728454 5.8433623
|
||||
373000 59.704376 1000 0.67335006 5.8590703
|
||||
374000 60.044772 1000 0.66920493 5.8747783
|
||||
375000 60.382875 1000 0.65614401 5.8904862
|
||||
376000 60.72002 1000 0.65874131 5.9061942
|
||||
377000 61.058554 1000 0.67072465 5.9219022
|
||||
378000 61.400078 1000 0.68118419 5.9376101
|
||||
379000 61.748931 1000 0.68481865 5.9533181
|
||||
380000 62.098203 1000 0.68840839 5.969026
|
||||
381000 62.444961 1000 0.69447162 5.984734
|
||||
382000 62.797286 1000 0.69881397 6.000442
|
||||
383000 63.154921 1000 0.69610171 6.0161499
|
||||
384000 63.508448 1000 0.70059329 6.0318579
|
||||
385000 63.857115 1000 0.71085103 6.0475659
|
||||
386000 64.207915 1000 0.71532684 6.0632738
|
||||
387000 64.561127 1000 0.72968624 6.0789818
|
||||
388000 64.939826 1000 0.74729894 6.0946897
|
||||
389000 65.284635 1000 0.76268063 6.1103977
|
||||
390000 65.631752 1000 0.77170089 6.1261057
|
||||
391000 65.981566 1000 0.77212462 6.1418136
|
||||
392000 66.328406 1000 0.773784 6.1575216
|
||||
393000 66.655905 1000 0.7731096 6.1732296
|
||||
394000 66.993751 1000 0.77245259 6.1889375
|
||||
395000 67.322842 1000 0.76912533 6.2046455
|
||||
396000 67.647532 1000 0.76397972 6.2203535
|
||||
397000 67.977448 1000 0.75736166 6.2360614
|
||||
398000 68.310064 1000 0.75287599 6.2517694
|
||||
399000 68.635966 1000 0.75354368 6.2674773
|
||||
400000 68.963492 1000 0.75582397 6.2831853
|
||||
Loop time of 68.9635 on 1 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 11839.683 tau/day, 2900.084 timesteps/s, 2.900 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.238 | 11.238 | 11.238 | 0.0 | 16.30
|
||||
Neigh | 0.077817 | 0.077817 | 0.077817 | 0.0 | 0.11
|
||||
Comm | 1.5441 | 1.5441 | 1.5441 | 0.0 | 2.24
|
||||
Output | 0.0082341 | 0.0082341 | 0.0082341 | 0.0 | 0.01
|
||||
Modify | 55.304 | 55.304 | 55.304 | 0.0 | 80.19
|
||||
Other | | 0.7909 | | | 1.15
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 278 ave 278 max 278 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5072 ave 5072 max 5072 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5072
|
||||
Ave neighs/atom = 5.072
|
||||
Neighbor list builds = 166
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:01:49
|
||||
634
examples/granregion/log.16Mar23.granregion.mixer.g++.4
Normal file
634
examples/granregion/log.16Mar23.granregion.mixer.g++.4
Normal file
@ -0,0 +1,634 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable name string mixer
|
||||
|
||||
thermo_modify flush yes
|
||||
variable seed equal 14314
|
||||
|
||||
###############################################
|
||||
# Particle parameters
|
||||
################################################
|
||||
|
||||
variable rlo equal 0.3
|
||||
variable rhi equal 0.6
|
||||
variable dlo equal 2.0*${rlo}
|
||||
variable dlo equal 2.0*0.3
|
||||
variable dhi equal 2.0*${rhi}
|
||||
variable dhi equal 2.0*0.6
|
||||
variable skin equal ${rhi}
|
||||
variable skin equal 0.6
|
||||
|
||||
variable coeffRes equal 0.1
|
||||
variable coeffFric equal 0.5
|
||||
|
||||
variable kn equal 10^5
|
||||
variable kt equal 0.2*${kn}
|
||||
variable kt equal 0.2*100000
|
||||
|
||||
variable gravity equal 1.0
|
||||
variable density equal 1.0
|
||||
|
||||
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
|
||||
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
|
||||
variable a equal (-2.0*log(${coeffRes})/PI)^2
|
||||
variable a equal (-2.0*log(0.1)/PI)^2
|
||||
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
|
||||
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
|
||||
variable gamma_t equal ${gamma_n}*0.5
|
||||
variable gamma_t equal 806.699778405191*0.5
|
||||
|
||||
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
|
||||
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
|
||||
|
||||
variable dt equal ${tcol}*0.02
|
||||
variable dt equal 0.00236257621510454*0.02
|
||||
timestep ${dt}
|
||||
timestep 4.72515243020908e-05
|
||||
|
||||
###############################################
|
||||
|
||||
variable dumpfreq equal 1000
|
||||
variable logfreq equal 1000
|
||||
|
||||
newton on
|
||||
atom_style sphere
|
||||
|
||||
boundary p p f
|
||||
|
||||
region boxreg block 0 20 0 20 0 20
|
||||
create_box 1 boxreg
|
||||
Created orthogonal box = (0 0 0) to (20 20 20)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
|
||||
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
|
||||
pair_coeff * *
|
||||
|
||||
neighbor ${skin} multi
|
||||
neighbor 0.6 multi
|
||||
thermo ${logfreq}
|
||||
thermo 1000
|
||||
|
||||
comm_style brick
|
||||
comm_modify mode multi group all vel yes
|
||||
balance 1.1 shift xyz 20 1.1
|
||||
Balancing ...
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 0
|
||||
ghost atom cutoff = 0
|
||||
binsize = 20, bins = 1 1 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton on, size, history
|
||||
pair build: half/size/multi/newton
|
||||
stencil: half/multi/3d
|
||||
bin: multi
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
|
||||
fix bal all balance 10000 1.1 shift xyz 20 1.01
|
||||
|
||||
####################### Options specific to pouring #########################
|
||||
|
||||
region insreg cylinder z 10 10 8 10 18 side in units box
|
||||
region cylreg cylinder z 10 10 10 0 20 side in units box
|
||||
|
||||
variable theta equal (step/400000)*2*PI
|
||||
|
||||
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
|
||||
|
||||
region mixer intersect 3 cylreg b1 b2 side in
|
||||
|
||||
fix grav all gravity ${gravity} vector 0 0 -1
|
||||
fix grav all gravity 1 vector 0 0 -1
|
||||
fix 1 all nve/sphere
|
||||
|
||||
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
|
||||
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
|
||||
|
||||
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
|
||||
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
|
||||
Particle insertion: 444 every 84653 steps, 1000 by step 169307
|
||||
|
||||
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
|
||||
|
||||
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
|
||||
#dump_modify 2 pad 6
|
||||
|
||||
thermo_style custom step cpu atoms ke v_theta
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
|
||||
thermo_modify flush yes lost warn
|
||||
|
||||
run 200000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
0 0 0 -0 0
|
||||
1000 0.069039547 444 -0 0.015707963
|
||||
2000 0.12867095 444 -0 0.031415927
|
||||
3000 0.18791426 444 -0 0.04712389
|
||||
4000 0.24614388 444 -0 0.062831853
|
||||
5000 0.30404486 444 -0 0.078539816
|
||||
6000 0.36105446 444 -0 0.09424778
|
||||
7000 0.41713358 444 -0 0.10995574
|
||||
8000 0.47282802 444 -0 0.12566371
|
||||
9000 0.52742586 444 -0 0.14137167
|
||||
10000 0.58233488 444 -0 0.15707963
|
||||
11000 0.62155506 444 -0 0.1727876
|
||||
12000 0.6605457 444 -0 0.18849556
|
||||
13000 0.69971591 444 -0 0.20420352
|
||||
14000 0.73821845 444 -0 0.21991149
|
||||
15000 0.77860211 444 -0 0.23561945
|
||||
16000 0.8188072 444 -0 0.25132741
|
||||
17000 0.85992964 444 -0 0.26703538
|
||||
18000 0.9008443 444 -0 0.28274334
|
||||
19000 0.94216466 444 -0 0.2984513
|
||||
20000 0.98508697 444 -0 0.31415927
|
||||
21000 1.0241468 444 -0 0.32986723
|
||||
22000 1.0606191 444 -0 0.34557519
|
||||
23000 1.0972735 444 -0 0.36128316
|
||||
24000 1.134726 444 -0 0.37699112
|
||||
25000 1.1723693 444 -0 0.39269908
|
||||
26000 1.211349 444 -0 0.40840704
|
||||
27000 1.250291 444 -0 0.42411501
|
||||
28000 1.2906408 444 -0 0.43982297
|
||||
29000 1.3307315 444 -0 0.45553093
|
||||
30000 1.3704867 444 -0 0.4712389
|
||||
31000 1.4064392 444 -0 0.48694686
|
||||
32000 1.4426955 444 -0 0.50265482
|
||||
33000 1.4789666 444 -0 0.51836279
|
||||
34000 1.5163037 444 -0 0.53407075
|
||||
35000 1.5534135 444 -0 0.54977871
|
||||
36000 1.5907054 444 -0 0.56548668
|
||||
37000 1.6296055 444 -0 0.58119464
|
||||
38000 1.6690167 444 -0 0.5969026
|
||||
39000 1.7082024 444 -0 0.61261057
|
||||
40000 1.7476796 444 -0 0.62831853
|
||||
41000 1.7847465 444 -0 0.64402649
|
||||
42000 1.8216975 444 -0 0.65973446
|
||||
43000 1.8594424 444 -0 0.67544242
|
||||
44000 1.8975401 444 -0 0.69115038
|
||||
45000 1.9361216 444 -0 0.70685835
|
||||
46000 1.9764821 444 -0 0.72256631
|
||||
47000 2.0221252 444 -0 0.73827427
|
||||
48000 2.0635337 444 -0 0.75398224
|
||||
49000 2.104472 444 -0 0.7696902
|
||||
50000 2.1447842 444 -0 0.78539816
|
||||
51000 2.1808558 444 -0 0.80110613
|
||||
52000 2.2180542 444 -0 0.81681409
|
||||
53000 2.2547243 444 -0 0.83252205
|
||||
54000 2.2934546 444 -0 0.84823002
|
||||
55000 2.3321909 444 -0 0.86393798
|
||||
56000 2.3732179 444 -0 0.87964594
|
||||
57000 2.4141133 444 -0 0.89535391
|
||||
58000 2.455667 444 -0 0.91106187
|
||||
59000 2.4983196 444 -0 0.92676983
|
||||
60000 2.5415086 444 -0 0.9424778
|
||||
61000 2.581342 444 -0 0.95818576
|
||||
62000 2.6215029 444 -0 0.97389372
|
||||
63000 2.6633884 444 -0 0.98960169
|
||||
64000 2.7048848 444 -0 1.0053096
|
||||
65000 2.7497607 444 -0 1.0210176
|
||||
66000 2.7952373 444 -0 1.0367256
|
||||
67000 2.8399748 444 -0 1.0524335
|
||||
68000 2.8851806 444 -0 1.0681415
|
||||
69000 2.9303317 444 -0 1.0838495
|
||||
70000 2.9815632 444 -0 1.0995574
|
||||
71000 3.0257986 444 -0 1.1152654
|
||||
72000 3.068788 444 -0 1.1309734
|
||||
73000 3.1130125 444 -0 1.1466813
|
||||
74000 3.1558178 444 -0 1.1623893
|
||||
75000 3.1993327 444 -0 1.1780972
|
||||
76000 3.2444469 444 -0 1.1938052
|
||||
77000 3.2901781 444 -0 1.2095132
|
||||
78000 3.3356302 444 -0 1.2252211
|
||||
79000 3.3814834 444 -0 1.2409291
|
||||
80000 3.4290631 444 -0 1.2566371
|
||||
81000 3.4715671 444 -0 1.272345
|
||||
82000 3.5136342 444 -0 1.288053
|
||||
83000 3.5566281 444 -0 1.303761
|
||||
84000 3.6001405 444 -0 1.3194689
|
||||
85000 3.6709788 888 -0 1.3351769
|
||||
86000 3.7652387 888 -0 1.3508848
|
||||
87000 3.8618109 888 -0 1.3665928
|
||||
88000 3.9546406 888 -0 1.3823008
|
||||
89000 4.0475587 888 -0 1.3980087
|
||||
90000 4.1424919 888 -0 1.4137167
|
||||
91000 4.2114594 888 -0 1.4294247
|
||||
92000 4.2842588 888 -0 1.4451326
|
||||
93000 4.3524161 888 -0 1.4608406
|
||||
94000 4.4204131 888 -0 1.4765485
|
||||
95000 4.4886628 888 -0 1.4922565
|
||||
96000 4.5588224 888 -0 1.5079645
|
||||
97000 4.6304943 888 -0 1.5236724
|
||||
98000 4.7018695 888 -0 1.5393804
|
||||
99000 4.774147 888 -0 1.5550884
|
||||
100000 4.847776 888 -0 1.5707963
|
||||
101000 4.9173562 888 -0 1.5865043
|
||||
102000 4.9886499 888 -0 1.6022123
|
||||
103000 5.0618801 888 -0 1.6179202
|
||||
104000 5.1331411 888 -0 1.6336282
|
||||
105000 5.205209 888 -0 1.6493361
|
||||
106000 5.2795148 888 -0 1.6650441
|
||||
107000 5.3523346 888 -0 1.6807521
|
||||
108000 5.4263886 888 -0 1.69646
|
||||
109000 5.5029416 888 -0 1.712168
|
||||
110000 5.5807033 888 -0 1.727876
|
||||
111000 5.6574852 888 -0 1.7435839
|
||||
112000 5.7320356 888 -0 1.7592919
|
||||
113000 5.8097178 888 -0 1.7749998
|
||||
114000 5.8858974 888 -0 1.7907078
|
||||
115000 5.9636528 888 -0 1.8064158
|
||||
116000 6.0421783 888 -0 1.8221237
|
||||
117000 6.12052 888 -0 1.8378317
|
||||
118000 6.2016349 888 -0 1.8535397
|
||||
119000 6.2834058 888 -0 1.8692476
|
||||
120000 6.3644485 888 -0 1.8849556
|
||||
121000 6.4398727 888 -0 1.9006636
|
||||
122000 6.5152081 888 -0 1.9163715
|
||||
123000 6.5916482 888 -0 1.9320795
|
||||
124000 6.6694407 888 -0 1.9477874
|
||||
125000 6.7474201 888 -0 1.9634954
|
||||
126000 6.8270768 888 -0 1.9792034
|
||||
127000 6.9060885 888 -0 1.9949113
|
||||
128000 6.9847809 888 -0 2.0106193
|
||||
129000 7.0660497 888 -0 2.0263273
|
||||
130000 7.1468939 888 -0 2.0420352
|
||||
131000 7.2275386 888 -0 2.0577432
|
||||
132000 7.3103515 888 -0 2.0734512
|
||||
133000 7.3904073 888 -0 2.0891591
|
||||
134000 7.4711333 888 -0 2.1048671
|
||||
135000 7.5529594 888 -0 2.120575
|
||||
136000 7.6399017 888 -0 2.136283
|
||||
137000 7.7263891 888 -0 2.151991
|
||||
138000 7.815523 888 -0 2.1676989
|
||||
139000 7.9041642 888 -0 2.1834069
|
||||
140000 7.9950145 888 -0 2.1991149
|
||||
141000 8.0776291 888 -0 2.2148228
|
||||
142000 8.1584715 888 -0 2.2305308
|
||||
143000 8.2409653 888 -0 2.2462387
|
||||
144000 8.326064 888 -0 2.2619467
|
||||
145000 8.4107211 888 -0 2.2776547
|
||||
146000 8.4946153 888 -0 2.2933626
|
||||
147000 8.5784663 888 -0 2.3090706
|
||||
148000 8.6648861 888 -0 2.3247786
|
||||
149000 8.7503472 888 -0 2.3404865
|
||||
150000 8.8378801 888 -0 2.3561945
|
||||
151000 8.9221381 888 -0 2.3719025
|
||||
152000 9.0101516 888 -0 2.3876104
|
||||
153000 9.0982387 888 -0 2.4033184
|
||||
154000 9.1851912 888 -0 2.4190263
|
||||
155000 9.2744741 888 -0 2.4347343
|
||||
156000 9.3697509 888 -0 2.4504423
|
||||
157000 9.4640354 888 -0 2.4661502
|
||||
158000 9.5594845 888 -0 2.4818582
|
||||
159000 9.6572972 888 -0 2.4975662
|
||||
160000 9.7543656 888 -0 2.5132741
|
||||
161000 9.8485073 888 -0 2.5289821
|
||||
162000 9.9446493 888 -0 2.54469
|
||||
163000 10.040013 888 -0 2.560398
|
||||
164000 10.137116 888 -0 2.576106
|
||||
165000 10.23506 888 -0 2.5918139
|
||||
166000 10.335537 888 -0 2.6075219
|
||||
167000 10.436607 888 -0 2.6232299
|
||||
168000 10.537429 888 -0 2.6389378
|
||||
169000 10.642458 888 -0 2.6546458
|
||||
170000 10.74705 1000 -0 2.6703538
|
||||
171000 10.857156 1000 -0 2.6860617
|
||||
172000 10.965939 1000 -0 2.7017697
|
||||
173000 11.076233 1000 -0 2.7174776
|
||||
174000 11.184172 1000 -0 2.7331856
|
||||
175000 11.293846 1000 -0 2.7488936
|
||||
176000 11.402493 1000 -0 2.7646015
|
||||
177000 11.513895 1000 -0 2.7803095
|
||||
178000 11.625438 1000 -0 2.7960175
|
||||
179000 11.738308 1000 -0 2.8117254
|
||||
180000 11.854793 1000 -0 2.8274334
|
||||
181000 11.968344 1000 -0 2.8431414
|
||||
182000 12.082268 1000 -0 2.8588493
|
||||
183000 12.196356 1000 -0 2.8745573
|
||||
184000 12.313359 1000 -0 2.8902652
|
||||
185000 12.429559 1000 -0 2.9059732
|
||||
186000 12.545853 1000 -0 2.9216812
|
||||
187000 12.661447 1000 -0 2.9373891
|
||||
188000 12.777355 1000 -0 2.9530971
|
||||
189000 12.894856 1000 -0 2.9688051
|
||||
190000 13.0103 1000 -0 2.984513
|
||||
191000 13.126221 1000 -0 3.000221
|
||||
192000 13.241507 1000 -0 3.0159289
|
||||
193000 13.356198 1000 -0 3.0316369
|
||||
194000 13.468168 1000 -0 3.0473449
|
||||
195000 13.582232 1000 -0 3.0630528
|
||||
196000 13.700446 1000 -0 3.0787608
|
||||
197000 13.816948 1000 -0 3.0944688
|
||||
198000 13.934106 1000 -0 3.1101767
|
||||
199000 14.053497 1000 -0 3.1258847
|
||||
200000 14.171799 1000 -0 3.1415927
|
||||
Loop time of 14.1719 on 4 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 57614.644 tau/day, 14112.479 timesteps/s, 14.112 Matom-step/s
|
||||
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.46468 | 0.82686 | 1.2428 | 39.9 | 5.83
|
||||
Neigh | 0.010644 | 0.013047 | 0.015567 | 2.0 | 0.09
|
||||
Comm | 2.2447 | 2.716 | 3.2525 | 28.2 | 19.16
|
||||
Output | 0.0040193 | 0.0057101 | 0.0084742 | 2.2 | 0.04
|
||||
Modify | 7.9913 | 8.6193 | 9.394 | 20.9 | 60.82
|
||||
Other | | 1.991 | | | 14.05
|
||||
|
||||
Nlocal: 250 ave 266 max 237 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
Nghost: 294 ave 335 max 253 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 960.25 ave 1454 max 492 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3841
|
||||
Ave neighs/atom = 3.841
|
||||
Neighbor list builds = 201
|
||||
Dangerous builds = 0
|
||||
unfix ins
|
||||
run 200000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.89 | 11.9 Mbytes
|
||||
Step CPU Atoms KinEng v_theta
|
||||
200000 0 1000 1.0060272 3.1415927
|
||||
201000 0.11023112 1000 1.0117513 3.1573006
|
||||
202000 0.22297119 1000 1.0121624 3.1730086
|
||||
203000 0.33090251 1000 1.0099707 3.1887165
|
||||
204000 0.43921623 1000 1.0099624 3.2044245
|
||||
205000 0.54813391 1000 1.009398 3.2201325
|
||||
206000 0.6597641 1000 0.99686298 3.2358404
|
||||
207000 0.76806828 1000 0.96520673 3.2515484
|
||||
208000 0.88217705 1000 0.96521294 3.2672564
|
||||
209000 0.99810181 1000 0.96501099 3.2829643
|
||||
210000 1.1113988 1000 0.96426624 3.2986723
|
||||
211000 1.2252752 1000 0.9564358 3.3143802
|
||||
212000 1.3381064 1000 0.95482019 3.3300882
|
||||
213000 1.4513852 1000 0.9446233 3.3457962
|
||||
214000 1.5630713 1000 0.92461651 3.3615041
|
||||
215000 1.6785702 1000 0.92106646 3.3772121
|
||||
216000 1.7937182 1000 0.92058667 3.3929201
|
||||
217000 1.9092992 1000 0.91797493 3.408628
|
||||
218000 2.0251567 1000 0.91351081 3.424336
|
||||
219000 2.1419482 1000 0.91991749 3.440044
|
||||
220000 2.258391 1000 0.92943198 3.4557519
|
||||
221000 2.3747328 1000 0.93176684 3.4714599
|
||||
222000 2.4930355 1000 0.92625008 3.4871678
|
||||
223000 2.6111794 1000 0.9216243 3.5028758
|
||||
224000 2.729971 1000 0.92332955 3.5185838
|
||||
225000 2.8489286 1000 0.91963985 3.5342917
|
||||
226000 2.97003 1000 0.91913679 3.5499997
|
||||
227000 3.0874646 1000 0.92381436 3.5657077
|
||||
228000 3.2089543 1000 0.93085242 3.5814156
|
||||
229000 3.3281962 1000 0.92872221 3.5971236
|
||||
230000 3.4476271 1000 0.92536664 3.6128316
|
||||
231000 3.5681706 1000 0.92953138 3.6285395
|
||||
232000 3.6911427 1000 0.93937257 3.6442475
|
||||
233000 3.8115833 1000 0.95916002 3.6599554
|
||||
234000 3.9301977 1000 0.96652709 3.6756634
|
||||
235000 4.0481963 1000 0.96753364 3.6913714
|
||||
236000 4.1684171 1000 0.96096249 3.7070793
|
||||
237000 4.2874672 1000 0.97028893 3.7227873
|
||||
238000 4.4072896 1000 0.95323014 3.7384953
|
||||
239000 4.5292898 1000 0.94143454 3.7542032
|
||||
240000 4.6529563 1000 0.9334569 3.7699112
|
||||
241000 4.7701737 1000 0.93340822 3.7856191
|
||||
242000 4.8891772 1000 0.93517762 3.8013271
|
||||
243000 5.0078759 1000 0.92632745 3.8170351
|
||||
244000 5.1260291 1000 0.91858996 3.832743
|
||||
245000 5.2472736 1000 0.90006015 3.848451
|
||||
246000 5.363907 1000 0.8850116 3.864159
|
||||
247000 5.4838317 1000 0.87807775 3.8798669
|
||||
248000 5.6039445 1000 0.85981326 3.8955749
|
||||
249000 5.7262584 1000 0.85764597 3.9112829
|
||||
250000 5.8488174 1000 0.86748856 3.9269908
|
||||
251000 5.9665578 1000 0.85889952 3.9426988
|
||||
252000 6.084021 1000 0.84476495 3.9584067
|
||||
253000 6.203987 1000 0.84094974 3.9741147
|
||||
254000 6.3221073 1000 0.82638568 3.9898227
|
||||
255000 6.441682 1000 0.81449512 4.0055306
|
||||
256000 6.5625653 1000 0.80130582 4.0212386
|
||||
257000 6.6860772 1000 0.79100139 4.0369466
|
||||
258000 6.8117355 1000 0.78531082 4.0526545
|
||||
259000 6.9379959 1000 0.7678277 4.0683625
|
||||
260000 7.0606907 1000 0.74798797 4.0840704
|
||||
261000 7.1846943 1000 0.73902576 4.0997784
|
||||
262000 7.3084818 1000 0.73326104 4.1154864
|
||||
263000 7.4304296 1000 0.7370234 4.1311943
|
||||
264000 7.5536012 1000 0.73817854 4.1469023
|
||||
265000 7.6792395 1000 0.74675482 4.1626103
|
||||
266000 7.8061753 1000 0.7480056 4.1783182
|
||||
267000 7.9331093 1000 0.748671 4.1940262
|
||||
268000 8.0593048 1000 0.74430146 4.2097342
|
||||
269000 8.1888555 1000 0.73246199 4.2254421
|
||||
270000 8.3184687 1000 0.71666285 4.2411501
|
||||
271000 8.4489277 1000 0.69699332 4.256858
|
||||
272000 8.5822473 1000 0.69724726 4.272566
|
||||
273000 8.7148666 1000 0.69752702 4.288274
|
||||
274000 8.8426159 1000 0.69393439 4.3039819
|
||||
275000 8.9746848 1000 0.67961922 4.3196899
|
||||
276000 9.1020134 1000 0.67808365 4.3353979
|
||||
277000 9.232486 1000 0.66241302 4.3511058
|
||||
278000 9.3607588 1000 0.65559661 4.3668138
|
||||
279000 9.4879578 1000 0.64949975 4.3825218
|
||||
280000 9.6142148 1000 0.65351945 4.3982297
|
||||
281000 9.7437802 1000 0.66566267 4.4139377
|
||||
282000 9.87097 1000 0.68284419 4.4296456
|
||||
283000 9.9975944 1000 0.68906456 4.4453536
|
||||
284000 10.124724 1000 0.69474503 4.4610616
|
||||
285000 10.25369 1000 0.71686298 4.4767695
|
||||
286000 10.38212 1000 0.70966561 4.4924775
|
||||
287000 10.513274 1000 0.70173402 4.5081855
|
||||
288000 10.641359 1000 0.69841037 4.5238934
|
||||
289000 10.765608 1000 0.68947449 4.5396014
|
||||
290000 10.893738 1000 0.68391661 4.5553093
|
||||
291000 11.018982 1000 0.69112115 4.5710173
|
||||
292000 11.146639 1000 0.70208247 4.5867253
|
||||
293000 11.269392 1000 0.70044553 4.6024332
|
||||
294000 11.39243 1000 0.69973655 4.6181412
|
||||
295000 11.517741 1000 0.70719661 4.6338492
|
||||
296000 11.643013 1000 0.69961909 4.6495571
|
||||
297000 11.771064 1000 0.7038606 4.6652651
|
||||
298000 11.899855 1000 0.70651383 4.6809731
|
||||
299000 12.024499 1000 0.72028817 4.696681
|
||||
300000 12.151124 1000 0.72141372 4.712389
|
||||
301000 12.278902 1000 0.73011344 4.7280969
|
||||
302000 12.402615 1000 0.74750506 4.7438049
|
||||
303000 12.524021 1000 0.74362139 4.7595129
|
||||
304000 12.645914 1000 0.73643471 4.7752208
|
||||
305000 12.766721 1000 0.73250587 4.7909288
|
||||
306000 12.945373 1000 0.72450933 4.8066368
|
||||
307000 13.084062 1000 0.71650682 4.8223447
|
||||
308000 13.210593 1000 0.71012044 4.8380527
|
||||
309000 13.339536 1000 0.7045498 4.8537606
|
||||
310000 13.477512 1000 0.69904261 4.8694686
|
||||
311000 13.617832 1000 0.69370407 4.8851766
|
||||
312000 13.802532 1000 0.70012261 4.9008845
|
||||
313000 13.9682 1000 0.69796658 4.9165925
|
||||
314000 14.139079 1000 0.70673901 4.9323005
|
||||
315000 14.290205 1000 0.70285296 4.9480084
|
||||
316000 14.414474 1000 0.69917788 4.9637164
|
||||
317000 14.541743 1000 0.69153454 4.9794244
|
||||
318000 14.672817 1000 0.69630312 4.9951323
|
||||
319000 14.800594 1000 0.70732059 5.0108403
|
||||
320000 14.982014 1000 0.71069744 5.0265482
|
||||
321000 15.126459 1000 0.70982909 5.0422562
|
||||
322000 15.264165 1000 0.70514067 5.0579642
|
||||
323000 15.391036 1000 0.70591206 5.0736721
|
||||
324000 15.518096 1000 0.70992653 5.0893801
|
||||
325000 15.644416 1000 0.70605327 5.1050881
|
||||
326000 15.772686 1000 0.70492617 5.120796
|
||||
327000 15.899812 1000 0.69711977 5.136504
|
||||
328000 16.050906 1000 0.68791974 5.152212
|
||||
329000 16.197987 1000 0.68350425 5.1679199
|
||||
330000 16.346901 1000 0.67886559 5.1836279
|
||||
331000 16.511885 1000 0.6838106 5.1993358
|
||||
332000 16.666556 1000 0.68570448 5.2150438
|
||||
333000 16.820557 1000 0.68347768 5.2307518
|
||||
334000 16.972048 1000 0.67352858 5.2464597
|
||||
335000 17.171176 1000 0.67154375 5.2621677
|
||||
336000 17.380218 1000 0.67050288 5.2778757
|
||||
337000 17.561848 1000 0.66093797 5.2935836
|
||||
338000 17.746525 1000 0.65261747 5.3092916
|
||||
339000 17.926411 1000 0.65084314 5.3249995
|
||||
340000 18.105197 1000 0.65003008 5.3407075
|
||||
341000 18.235972 1000 0.65397536 5.3564155
|
||||
342000 18.389741 1000 0.67129271 5.3721234
|
||||
343000 18.604032 1000 0.68934086 5.3878314
|
||||
344000 18.788879 1000 0.71225704 5.4035394
|
||||
345000 18.935273 1000 0.72645711 5.4192473
|
||||
346000 19.136926 1000 0.73153889 5.4349553
|
||||
347000 19.310095 1000 0.74047453 5.4506633
|
||||
348000 19.476545 1000 0.74508084 5.4663712
|
||||
349000 19.599138 1000 0.74030176 5.4820792
|
||||
350000 19.753114 1000 0.72037009 5.4977871
|
||||
351000 19.893497 1000 0.71009934 5.5134951
|
||||
352000 20.020982 1000 0.69475509 5.5292031
|
||||
353000 20.149857 1000 0.68883962 5.544911
|
||||
354000 20.278476 1000 0.68764856 5.560619
|
||||
355000 20.407747 1000 0.6853423 5.576327
|
||||
356000 20.53591 1000 0.69528948 5.5920349
|
||||
357000 20.668654 1000 0.70787069 5.6077429
|
||||
358000 20.802835 1000 0.70110924 5.6234508
|
||||
359000 20.950394 1000 0.69356484 5.6391588
|
||||
360000 21.076061 1000 0.69727901 5.6548668
|
||||
361000 21.224785 1000 0.69878093 5.6705747
|
||||
362000 21.416947 1000 0.70063124 5.6862827
|
||||
363000 21.632619 1000 0.68842038 5.7019907
|
||||
364000 21.836231 1000 0.68478573 5.7176986
|
||||
365000 21.963636 1000 0.68232032 5.7334066
|
||||
366000 22.092926 1000 0.66971225 5.7491146
|
||||
367000 22.219251 1000 0.67006227 5.7648225
|
||||
368000 22.344723 1000 0.6694355 5.7805305
|
||||
369000 22.470654 1000 0.66622377 5.7962384
|
||||
370000 22.59941 1000 0.66501888 5.8119464
|
||||
371000 22.732869 1000 0.66108622 5.8276544
|
||||
372000 22.859824 1000 0.65989005 5.8433623
|
||||
373000 22.989282 1000 0.65277032 5.8590703
|
||||
374000 23.116089 1000 0.64599939 5.8747783
|
||||
375000 23.243733 1000 0.64279675 5.8904862
|
||||
376000 23.371971 1000 0.64321129 5.9061942
|
||||
377000 23.505382 1000 0.65596736 5.9219022
|
||||
378000 23.638755 1000 0.68055295 5.9376101
|
||||
379000 23.770714 1000 0.71147476 5.9533181
|
||||
380000 23.906376 1000 0.7478441 5.969026
|
||||
381000 24.040685 1000 0.76216879 5.984734
|
||||
382000 24.173446 1000 0.78574658 6.000442
|
||||
383000 24.30114 1000 0.80947952 6.0161499
|
||||
384000 24.426872 1000 0.81514681 6.0318579
|
||||
385000 24.555905 1000 0.81469775 6.0475659
|
||||
386000 24.684891 1000 0.80579609 6.0632738
|
||||
387000 24.811946 1000 0.79952446 6.0789818
|
||||
388000 24.940028 1000 0.78668384 6.0946897
|
||||
389000 25.061479 1000 0.78375511 6.1103977
|
||||
390000 25.18315 1000 0.78124583 6.1261057
|
||||
391000 25.303012 1000 0.77072038 6.1418136
|
||||
392000 25.423275 1000 0.75748297 6.1575216
|
||||
393000 25.542996 1000 0.74703682 6.1732296
|
||||
394000 25.661826 1000 0.74135384 6.1889375
|
||||
395000 25.782254 1000 0.73344196 6.2046455
|
||||
396000 25.903156 1000 0.72305463 6.2203535
|
||||
397000 26.026207 1000 0.71221263 6.2360614
|
||||
398000 26.145498 1000 0.70602241 6.2517694
|
||||
399000 26.266146 1000 0.69822375 6.2674773
|
||||
400000 26.387762 1000 0.69567985 6.2831853
|
||||
Loop time of 26.3878 on 4 procs for 200000 steps with 1000 atoms
|
||||
|
||||
Performance: 30942.580 tau/day, 7579.263 timesteps/s, 7.579 Matom-step/s
|
||||
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.6871 | 2.8172 | 3.925 | 64.8 | 10.68
|
||||
Neigh | 0.017325 | 0.021917 | 0.026669 | 3.1 | 0.08
|
||||
Comm | 4.7404 | 6.0917 | 7.4409 | 54.5 | 23.09
|
||||
Output | 0.0043138 | 0.0065642 | 0.0087622 | 1.9 | 0.02
|
||||
Modify | 13.258 | 14.716 | 16.132 | 35.6 | 55.77
|
||||
Other | | 2.735 | | | 10.36
|
||||
|
||||
Nlocal: 250 ave 257 max 241 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Nghost: 387.5 ave 477 max 299 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 1233.5 ave 1523 max 917 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 4934
|
||||
Ave neighs/atom = 4.934
|
||||
Neighbor list builds = 168
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:40
|
||||
105
examples/mscg/log.16Mar23.g++.1
Normal file
105
examples/mscg/log.16Mar23.g++.1
Normal file
@ -0,0 +1,105 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units real
|
||||
atom_style full
|
||||
pair_style zero 10.0
|
||||
|
||||
read_data data.meoh
|
||||
Reading data file ...
|
||||
orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
1000 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.007 seconds
|
||||
pair_coeff * *
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step
|
||||
|
||||
# Test 1a: range finder functionality
|
||||
fix 1 all mscg 1 range on
|
||||
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 12
|
||||
ghost atom cutoff = 12
|
||||
binsize = 6, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes
|
||||
Step
|
||||
0
|
||||
250
|
||||
500
|
||||
750
|
||||
1000
|
||||
1250
|
||||
1500
|
||||
1750
|
||||
2000
|
||||
2250
|
||||
2500
|
||||
2750
|
||||
3000
|
||||
3250
|
||||
3500
|
||||
3750
|
||||
4000
|
||||
4250
|
||||
4500
|
||||
Loop time of 0.245891 on 1 procs for 19 steps with 1000 atoms
|
||||
|
||||
print "TEST_1a mscg range finder"
|
||||
TEST_1a mscg range finder
|
||||
unfix 1
|
||||
|
||||
# Test 1b: force matching functionality
|
||||
fix 1 all mscg 1
|
||||
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes
|
||||
Step
|
||||
0
|
||||
250
|
||||
500
|
||||
750
|
||||
1000
|
||||
1250
|
||||
1500
|
||||
1750
|
||||
2000
|
||||
2250
|
||||
2500
|
||||
2750
|
||||
3000
|
||||
3250
|
||||
3500
|
||||
3750
|
||||
4000
|
||||
4250
|
||||
4500
|
||||
Loop time of 0.433986 on 1 procs for 19 steps with 1000 atoms
|
||||
|
||||
print "TEST_1b mscg force matching"
|
||||
TEST_1b mscg force matching
|
||||
|
||||
print TEST_DONE
|
||||
TEST_DONE
|
||||
Total wall time: 0:00:00
|
||||
@ -1,145 +0,0 @@
|
||||
LAMMPS (13 Apr 2017)
|
||||
units real
|
||||
atom_style full
|
||||
pair_style zero 10.0
|
||||
|
||||
read_data data.meoh
|
||||
orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
1000 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
pair_coeff * *
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step
|
||||
|
||||
# Test 1a: range finder functionality
|
||||
fix 1 all mscg 1 range on
|
||||
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12
|
||||
ghost atom cutoff = 12
|
||||
binsize = 6, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
|
||||
Step
|
||||
0
|
||||
250
|
||||
500
|
||||
750
|
||||
1000
|
||||
1250
|
||||
1500
|
||||
1750
|
||||
2000
|
||||
2250
|
||||
2500
|
||||
2750
|
||||
3000
|
||||
3250
|
||||
3500
|
||||
3750
|
||||
4000
|
||||
4250
|
||||
4500
|
||||
Loop time of 0.581537 on 1 procs for 19 steps with 1000 atoms
|
||||
|
||||
Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s
|
||||
99.2% 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
|
||||
Bond | 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 | | 0.5815 | | |100.00
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2934 ave 2934 max 2934 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 50654 ave 50654 max 50654 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 50654
|
||||
Ave neighs/atom = 50.654
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
print "TEST_1a mscg range finder"
|
||||
TEST_1a mscg range finder
|
||||
unfix 1
|
||||
|
||||
# Test 1b: force matching functionality
|
||||
fix 1 all mscg 1
|
||||
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
|
||||
Step
|
||||
0
|
||||
250
|
||||
500
|
||||
750
|
||||
1000
|
||||
1250
|
||||
1500
|
||||
1750
|
||||
2000
|
||||
2250
|
||||
2500
|
||||
2750
|
||||
3000
|
||||
3250
|
||||
3500
|
||||
3750
|
||||
4000
|
||||
4250
|
||||
4500
|
||||
Loop time of 0.841917 on 1 procs for 19 steps with 1000 atoms
|
||||
|
||||
Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/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 | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Bond | 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 | | 0.8419 | | |100.00
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2934 ave 2934 max 2934 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 50654 ave 50654 max 50654 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 50654
|
||||
Ave neighs/atom = 50.654
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
print "TEST_1b mscg force matching"
|
||||
TEST_1b mscg force matching
|
||||
|
||||
print TEST_DONE
|
||||
TEST_DONE
|
||||
Total wall time: 0:00:01
|
||||
71
examples/mscg/output_16Mar23/1_1.dat
Normal file
71
examples/mscg/output_16Mar23/1_1.dat
Normal file
@ -0,0 +1,71 @@
|
||||
3.000000 9.109433117503674e+00
|
||||
3.100000 6.562933520937051e+00
|
||||
3.200000 3.803570347770783e+00
|
||||
3.300000 1.524835163098694e+00
|
||||
3.400000 3.680752991750511e-02
|
||||
3.500000 -6.369395346711866e-01
|
||||
3.600000 -6.624341032589213e-01
|
||||
3.700000 -2.983998819283989e-01
|
||||
3.800000 1.996942072449469e-01
|
||||
3.900000 6.507540486137935e-01
|
||||
4.000000 9.561503221901252e-01
|
||||
4.100000 1.082978861799261e+00
|
||||
4.200000 1.046366050930359e+00
|
||||
4.300000 8.917742185869113e-01
|
||||
4.400000 6.773070351372578e-01
|
||||
4.500000 4.561974686292022e-01
|
||||
4.600000 2.640422255436971e-01
|
||||
4.700000 1.180848207166380e-01
|
||||
4.800000 2.124502216672507e-02
|
||||
4.900000 -3.366915456585443e-02
|
||||
5.000000 -5.974945208074427e-02
|
||||
5.100000 -7.177537677873873e-02
|
||||
5.200000 -8.204929079011507e-02
|
||||
5.300000 -9.745573177789707e-02
|
||||
5.400000 -1.196283642109915e-01
|
||||
5.500000 -1.463411396781238e-01
|
||||
5.600000 -1.729465415853768e-01
|
||||
5.700000 -1.938138298537278e-01
|
||||
5.800000 -2.037672856165882e-01
|
||||
5.900000 -1.995060297815394e-01
|
||||
6.000000 -1.805447650094144e-01
|
||||
6.100000 -1.489384048916932e-01
|
||||
6.200000 -1.085276302304308e-01
|
||||
6.300000 -6.416601955090541e-02
|
||||
6.400000 -2.094717961426480e-02
|
||||
6.500000 1.656812406982645e-02
|
||||
6.600000 4.511482523443927e-02
|
||||
6.700000 6.322611594801032e-02
|
||||
6.800000 7.107524696431811e-02
|
||||
6.900000 7.005702917383723e-02
|
||||
7.000000 6.235932355899154e-02
|
||||
7.100000 5.053453114940768e-02
|
||||
7.200000 3.707108297716843e-02
|
||||
7.300000 2.397003518601587e-02
|
||||
7.400000 1.245439896007831e-02
|
||||
7.500000 3.015413982707119e-03
|
||||
7.600000 -4.408442264121739e-03
|
||||
7.700000 -1.024733994435217e-02
|
||||
7.800000 -1.511598231239246e-02
|
||||
7.900000 -1.962949115765983e-02
|
||||
8.000000 -2.422153184874873e-02
|
||||
8.100000 -2.902066868449916e-02
|
||||
8.200000 -3.387453677654857e-02
|
||||
8.300000 -3.843224513464188e-02
|
||||
8.400000 -4.222901944115068e-02
|
||||
8.500000 -4.477084482559266e-02
|
||||
8.600000 -4.561910863915099e-02
|
||||
8.700000 -4.447439067652353e-02
|
||||
8.800000 -4.123808661911404e-02
|
||||
8.900000 -3.601776131390161e-02
|
||||
9.000000 -2.911033476210515e-02
|
||||
9.100000 -2.098441550402311e-02
|
||||
9.200000 -1.226263400387303e-02
|
||||
9.300000 -3.703976034631109e-03
|
||||
9.400000 3.815231963949414e-03
|
||||
9.500000 9.355387087425532e-03
|
||||
9.600000 1.205664749783030e-02
|
||||
9.700000 1.131702059340882e-02
|
||||
9.800000 6.971799313021964e-03
|
||||
9.900000 -5.270015594498346e-04
|
||||
10.000000 -9.931209090702869e-03
|
||||
104
examples/mscg/output_16Mar23/1_1.table
Normal file
104
examples/mscg/output_16Mar23/1_1.table
Normal file
@ -0,0 +1,104 @@
|
||||
# Header information on force file
|
||||
|
||||
1_1
|
||||
N 99 R 0.200000 10.000000
|
||||
|
||||
1 0.200000 127.263594 80.411422
|
||||
2 0.300000 119.349776 77.864922
|
||||
3 0.400000 111.690609 75.318423
|
||||
4 0.500000 104.286092 72.771923
|
||||
5 0.600000 97.136225 70.225423
|
||||
6 0.700000 90.241007 67.678924
|
||||
7 0.800000 83.600440 65.132424
|
||||
8 0.900000 77.214522 62.585925
|
||||
9 1.000000 71.083255 60.039425
|
||||
10 1.100000 65.206637 57.492925
|
||||
11 1.200000 59.584670 54.946426
|
||||
12 1.300000 54.217352 52.399926
|
||||
13 1.400000 49.104684 49.853427
|
||||
14 1.500000 44.246667 47.306927
|
||||
15 1.600000 39.643299 44.760427
|
||||
16 1.700000 35.294581 42.213928
|
||||
17 1.800000 31.200513 39.667428
|
||||
18 1.900000 27.361096 37.120929
|
||||
19 2.000000 23.776328 34.574429
|
||||
20 2.100000 20.446210 32.027929
|
||||
21 2.200000 17.370742 29.481430
|
||||
22 2.300000 14.549924 26.934930
|
||||
23 2.400000 11.983756 24.388431
|
||||
24 2.500000 9.672238 21.841931
|
||||
25 2.600000 7.615370 19.295432
|
||||
26 2.700000 5.813151 16.748932
|
||||
27 2.800000 4.265583 14.202432
|
||||
28 2.900000 2.972665 11.655933
|
||||
29 3.000000 1.934397 9.109433
|
||||
30 3.100000 1.150778 6.562934
|
||||
31 3.200000 0.632453 3.803570
|
||||
32 3.300000 0.366033 1.524835
|
||||
33 3.400000 0.287951 0.036808
|
||||
34 3.500000 0.317957 -0.636940
|
||||
35 3.600000 0.382926 -0.662434
|
||||
36 3.700000 0.430968 -0.298400
|
||||
37 3.800000 0.435903 0.199694
|
||||
38 3.900000 0.393381 0.650754
|
||||
39 4.000000 0.313035 0.956150
|
||||
40 4.100000 0.211079 1.082979
|
||||
41 4.200000 0.104612 1.046366
|
||||
42 4.300000 0.007705 0.891774
|
||||
43 4.400000 -0.070749 0.677307
|
||||
44 4.500000 -0.127425 0.456197
|
||||
45 4.600000 -0.163437 0.264042
|
||||
46 4.700000 -0.182543 0.118085
|
||||
47 4.800000 -0.189509 0.021245
|
||||
48 4.900000 -0.188888 -0.033669
|
||||
49 5.000000 -0.184217 -0.059749
|
||||
50 5.100000 -0.177641 -0.071775
|
||||
51 5.200000 -0.169950 -0.082049
|
||||
52 5.300000 -0.160975 -0.097456
|
||||
53 5.400000 -0.150120 -0.119628
|
||||
54 5.500000 -0.136822 -0.146341
|
||||
55 5.600000 -0.120858 -0.172947
|
||||
56 5.700000 -0.102520 -0.193814
|
||||
57 5.800000 -0.082640 -0.203767
|
||||
58 5.900000 -0.062477 -0.199506
|
||||
59 6.000000 -0.043474 -0.180545
|
||||
60 6.100000 -0.027000 -0.148938
|
||||
61 6.200000 -0.014127 -0.108528
|
||||
62 6.300000 -0.005492 -0.064166
|
||||
63 6.400000 -0.001236 -0.020947
|
||||
64 6.500000 -0.001018 0.016568
|
||||
65 6.600000 -0.004102 0.045115
|
||||
66 6.700000 -0.009519 0.063226
|
||||
67 6.800000 -0.016234 0.071075
|
||||
68 6.900000 -0.023290 0.070057
|
||||
69 7.000000 -0.029911 0.062359
|
||||
70 7.100000 -0.035556 0.050535
|
||||
71 7.200000 -0.039936 0.037071
|
||||
72 7.300000 -0.042988 0.023970
|
||||
73 7.400000 -0.044809 0.012454
|
||||
74 7.500000 -0.045583 0.003015
|
||||
75 7.600000 -0.045513 -0.004408
|
||||
76 7.700000 -0.044781 -0.010247
|
||||
77 7.800000 -0.043512 -0.015116
|
||||
78 7.900000 -0.041775 -0.019629
|
||||
79 8.000000 -0.039583 -0.024222
|
||||
80 8.100000 -0.036920 -0.029021
|
||||
81 8.200000 -0.033776 -0.033875
|
||||
82 8.300000 -0.030160 -0.038432
|
||||
83 8.400000 -0.026127 -0.042229
|
||||
84 8.500000 -0.021777 -0.044771
|
||||
85 8.600000 -0.017258 -0.045619
|
||||
86 8.700000 -0.012753 -0.044474
|
||||
87 8.800000 -0.008467 -0.041238
|
||||
88 8.900000 -0.004605 -0.036018
|
||||
89 9.000000 -0.001348 -0.029110
|
||||
90 9.100000 0.001156 -0.020984
|
||||
91 9.200000 0.002819 -0.012263
|
||||
92 9.300000 0.003617 -0.003704
|
||||
93 9.400000 0.003612 0.003815
|
||||
94 9.500000 0.002953 0.009355
|
||||
95 9.600000 0.001882 0.012057
|
||||
96 9.700000 0.000714 0.011317
|
||||
97 9.800000 -0.000201 0.006972
|
||||
98 9.900000 -0.000523 -0.000527
|
||||
99 10.000000 0.000000 -0.009931
|
||||
2
examples/mscg/output_16Mar23/b-spline.out
Normal file
2
examples/mscg/output_16Mar23/b-spline.out
Normal file
@ -0,0 +1,2 @@
|
||||
n: 1 1 6 11 3.000000000000000e+00 1.000000000000000e+01
|
||||
9.109454054135307e+00 6.178334150703818e+00 -6.242976259059743e+00 4.778144787445235e+00 -1.082885612852992e+00 4.521835893850554e-01 -6.477047196208028e-01 2.947887062333265e-01 -4.195609079009661e-02 1.111775827831465e-02 -8.823466147380592e-02 -1.696076806027540e-02 3.192205281984208e-02 3.656991607866288e-03 -9.931306149957592e-03
|
||||
17
examples/mscg/output_16Mar23/sol_info.out
Normal file
17
examples/mscg/output_16Mar23/sol_info.out
Normal file
@ -0,0 +1,17 @@
|
||||
fm_matrix_rows:3000; fm_matrix_columns:15;
|
||||
Singular vector:
|
||||
2.307693e+00
|
||||
1.998418e+00
|
||||
1.400114e+00
|
||||
1.183608e+00
|
||||
9.718949e-01
|
||||
7.471241e-01
|
||||
5.277965e-01
|
||||
5.084369e-01
|
||||
3.510398e-01
|
||||
2.997000e-01
|
||||
2.142454e-01
|
||||
1.201800e-01
|
||||
7.143923e-02
|
||||
3.077326e-02
|
||||
1.835581e-02
|
||||
2
examples/mscg/output_16Mar23/x.out
Normal file
2
examples/mscg/output_16Mar23/x.out
Normal file
@ -0,0 +1,2 @@
|
||||
<EFBFBD>ٝ\
|
||||
8"@<40>!D:<3A><>@<40>v<EFBFBD><76><EFBFBD><EFBFBD><18>H<EFBFBD><48><EFBFBD><EFBFBD> @H3H<33>S<7F><53>Ԗ p<><70><EFBFBD>??<3F><>俀% s<><73><EFBFBD>?:y<><79>D{<7B><><EFBFBD>z<EFBFBD>A<EFBFBD>Ć?#Tg<54><67><EFBFBD><EFBFBD><EFBFBD>l#<23><>)^<5E><><EFBFBD><EFBFBD><EFBFBD>YX<>?K<>pkD<6B>m?<3F>
|
||||
@ -1,77 +0,0 @@
|
||||
2.500000 5.670970817963099e+02
|
||||
2.600000 2.404059283529051e+02
|
||||
2.700000 9.157060823529977e+01
|
||||
2.800000 3.428273061369140e+01
|
||||
2.900000 1.619868149395266e+01
|
||||
3.000000 1.039607214301755e+01
|
||||
3.100000 6.830187514267188e+00
|
||||
3.200000 3.861970842349535e+00
|
||||
3.300000 1.645948643278161e+00
|
||||
3.400000 2.395428971623918e-01
|
||||
3.500000 -4.276763637833773e-01
|
||||
3.600000 -5.132022977965877e-01
|
||||
3.700000 -2.208024961234051e-01
|
||||
3.800000 2.402697744243800e-01
|
||||
3.900000 6.956064296165573e-01
|
||||
4.000000 1.034070044257954e+00
|
||||
4.100000 1.205997975111669e+00
|
||||
4.200000 1.209501102128581e+00
|
||||
4.300000 1.076304670380924e+00
|
||||
4.400000 8.575891319958883e-01
|
||||
4.500000 6.098309880892070e-01
|
||||
4.600000 3.807992942746473e-01
|
||||
4.700000 1.995994191469442e-01
|
||||
4.800000 7.699059877424269e-02
|
||||
4.900000 9.750744163981299e-03
|
||||
5.000000 -1.480308769532222e-02
|
||||
5.100000 -1.429422279228416e-02
|
||||
5.200000 -6.765899050869768e-03
|
||||
5.300000 -6.214398421078919e-03
|
||||
5.400000 -1.951586041390797e-02
|
||||
5.500000 -4.689090237947263e-02
|
||||
5.600000 -8.376292122940529e-02
|
||||
5.700000 -1.226699982917263e-01
|
||||
5.800000 -1.551768041657136e-01
|
||||
5.900000 -1.737865035767736e-01
|
||||
6.000000 -1.738272491408507e-01
|
||||
6.100000 -1.546779867768825e-01
|
||||
6.200000 -1.193171291488982e-01
|
||||
6.300000 -7.321054075616322e-02
|
||||
6.400000 -2.317411193286228e-02
|
||||
6.500000 2.376366715221714e-02
|
||||
6.600000 6.149913249600215e-02
|
||||
6.700000 8.597538938112201e-02
|
||||
6.800000 9.590170060736655e-02
|
||||
6.900000 9.245100462148878e-02
|
||||
7.000000 7.855487875847664e-02
|
||||
7.100000 5.818301960249692e-02
|
||||
7.200000 3.562272334783877e-02
|
||||
7.300000 1.475836615985744e-02
|
||||
7.400000 -1.639617536128255e-03
|
||||
7.500000 -1.237881063914745e-02
|
||||
7.600000 -1.768202571195587e-02
|
||||
7.700000 -1.877757119362295e-02
|
||||
7.800000 -1.748001968416543e-02
|
||||
7.900000 -1.577097622918088e-02
|
||||
8.000000 -1.537984660448136e-02
|
||||
8.100000 -1.737044400054951e-02
|
||||
8.200000 -2.187939410237979e-02
|
||||
8.300000 -2.823987455760605e-02
|
||||
8.400000 -3.525715284001425e-02
|
||||
8.500000 -4.148996251287761e-02
|
||||
8.600000 -4.553187949229211e-02
|
||||
8.700000 -4.629269831051163e-02
|
||||
8.800000 -4.327548798226762e-02
|
||||
8.900000 -3.674131754868225e-02
|
||||
9.000000 -2.758883541814894e-02
|
||||
9.100000 -1.712151838480657e-02
|
||||
9.200000 -6.810600249997737e-03
|
||||
9.300000 1.941999556272785e-03
|
||||
9.400000 8.040747353879739e-03
|
||||
9.500000 1.092691524686838e-02
|
||||
9.600000 1.063606620723048e-02
|
||||
9.700000 7.416550438142138e-03
|
||||
9.800000 1.175066786686231e-03
|
||||
9.900000 -9.084427187675534e-03
|
||||
10.000000 -2.582180514463068e-02
|
||||
10.100000 -5.352186189454393e-02
|
||||
@ -1,82 +0,0 @@
|
||||
# Header information on force file
|
||||
|
||||
1_1
|
||||
N 77 R 2.500000 10.100000
|
||||
|
||||
1 2.500000 69.428523 567.097082
|
||||
2 2.600000 29.053372 240.405928
|
||||
3 2.700000 12.454545 91.570608
|
||||
4 2.800000 6.161878 34.282731
|
||||
5 2.900000 3.637808 16.198681
|
||||
6 3.000000 2.308070 10.396072
|
||||
7 3.100000 1.446757 6.830188
|
||||
8 3.200000 0.912149 3.861971
|
||||
9 3.300000 0.636753 1.645949
|
||||
10 3.400000 0.542478 0.239543
|
||||
11 3.500000 0.551885 -0.427676
|
||||
12 3.600000 0.598929 -0.513202
|
||||
13 3.700000 0.635629 -0.220802
|
||||
14 3.800000 0.634656 0.240270
|
||||
15 3.900000 0.587862 0.695606
|
||||
16 4.000000 0.501378 1.034070
|
||||
17 4.100000 0.389375 1.205998
|
||||
18 4.200000 0.268600 1.209501
|
||||
19 4.300000 0.154310 1.076305
|
||||
20 4.400000 0.057615 0.857589
|
||||
21 4.500000 -0.015756 0.609831
|
||||
22 4.600000 -0.065288 0.380799
|
||||
23 4.700000 -0.094307 0.199599
|
||||
24 4.800000 -0.108137 0.076991
|
||||
25 4.900000 -0.112474 0.009751
|
||||
26 5.000000 -0.112221 -0.014803
|
||||
27 5.100000 -0.110767 -0.014294
|
||||
28 5.200000 -0.109714 -0.006766
|
||||
29 5.300000 -0.109065 -0.006214
|
||||
30 5.400000 -0.107778 -0.019516
|
||||
31 5.500000 -0.104458 -0.046891
|
||||
32 5.600000 -0.097925 -0.083763
|
||||
33 5.700000 -0.087603 -0.122670
|
||||
34 5.800000 -0.073711 -0.155177
|
||||
35 5.900000 -0.057263 -0.173787
|
||||
36 6.000000 -0.039882 -0.173827
|
||||
37 6.100000 -0.023457 -0.154678
|
||||
38 6.200000 -0.009757 -0.119317
|
||||
39 6.300000 -0.000131 -0.073211
|
||||
40 6.400000 0.004688 -0.023174
|
||||
41 6.500000 0.004659 0.023764
|
||||
42 6.600000 0.000396 0.061499
|
||||
43 6.700000 -0.006978 0.085975
|
||||
44 6.800000 -0.016072 0.095902
|
||||
45 6.900000 -0.025489 0.092451
|
||||
46 7.000000 -0.034040 0.078555
|
||||
47 7.100000 -0.040877 0.058183
|
||||
48 7.200000 -0.045567 0.035623
|
||||
49 7.300000 -0.048086 0.014758
|
||||
50 7.400000 -0.048742 -0.001640
|
||||
51 7.500000 -0.048041 -0.012379
|
||||
52 7.600000 -0.046538 -0.017682
|
||||
53 7.700000 -0.044715 -0.018778
|
||||
54 7.800000 -0.042902 -0.017480
|
||||
55 7.900000 -0.041239 -0.015771
|
||||
56 8.000000 -0.039682 -0.015380
|
||||
57 8.100000 -0.038044 -0.017370
|
||||
58 8.200000 -0.036082 -0.021879
|
||||
59 8.300000 -0.033576 -0.028240
|
||||
60 8.400000 -0.030401 -0.035257
|
||||
61 8.500000 -0.026564 -0.041490
|
||||
62 8.600000 -0.022213 -0.045532
|
||||
63 8.700000 -0.017621 -0.046293
|
||||
64 8.800000 -0.013143 -0.043275
|
||||
65 8.900000 -0.009142 -0.036741
|
||||
66 9.000000 -0.005926 -0.027589
|
||||
67 9.100000 -0.003690 -0.017122
|
||||
68 9.200000 -0.002494 -0.006811
|
||||
69 9.300000 -0.002250 0.001942
|
||||
70 9.400000 -0.002749 0.008041
|
||||
71 9.500000 -0.003698 0.010927
|
||||
72 9.600000 -0.004776 0.010636
|
||||
73 9.700000 -0.005678 0.007417
|
||||
74 9.800000 -0.006108 0.001175
|
||||
75 9.900000 -0.005712 -0.009084
|
||||
76 10.000000 -0.003967 -0.025822
|
||||
77 10.100000 0.000000 -0.053522
|
||||
@ -1,2 +0,0 @@
|
||||
n: 1 1 6 12 2.400000000000002e+00 1.010000000000000e+01
|
||||
1.200460787805587e+03 2.169623423326193e+01 2.388396964379328e+01 -1.197754948555067e+01 6.472482422420378e+00 -1.483711824891365e+00 7.768139601662113e-01 -7.869494711740244e-01 4.830820182054661e-01 -1.892989444995645e-01 1.021275453070386e-01 -1.637649039972671e-01 5.570978712841167e-02 7.637188693695119e-03 -4.109175461195019e-03 -5.352186189455146e-02
|
||||
@ -1,18 +0,0 @@
|
||||
fm_matrix_rows:3000; fm_matrix_columns:16;
|
||||
Singular vector:
|
||||
2.442317e+00
|
||||
2.105009e+00
|
||||
1.433251e+00
|
||||
1.184602e+00
|
||||
9.739627e-01
|
||||
6.944898e-01
|
||||
5.376709e-01
|
||||
4.616070e-01
|
||||
3.257062e-01
|
||||
2.683729e-01
|
||||
1.530153e-01
|
||||
9.336288e-02
|
||||
5.042150e-02
|
||||
2.126912e-02
|
||||
1.446682e-02
|
||||
4.167763e-05
|
||||
@ -1 +0,0 @@
|
||||
<EFBFBD>-<2D><><EFBFBD><EFBFBD><EFBFBD>@47 h<<3C>5@<40><><EFBFBD><EFBFBD>K<EFBFBD>7@<40>R<EFBFBD>]<5D><>'<27><><EFBFBD><EFBFBD>n<EFBFBD><6E>@I<DD8C>H<EFBFBD><48><EFBFBD><19>?<3F><><EFBFBD><EFBFBD>?r<>I<EFBFBD><49>.<2E><><11>^<5E><><EFBFBD><EFBFBD>?W<57><7F><EFBFBD>:ȿ(O <1D>%<25>?<3F>Ns<4E>?<3F>Ŀ<EFBFBD>:<3A>C<EFBFBD><43><EFBFBD>?<3F><><EFBFBD>:,H?<3F>}<7D>c<EFBFBD><63>p<EFBFBD><70><EFBFBD><EFBFBD><EFBFBD>7g<37><67>
|
||||
125
examples/pour/log.16Mar23.pour.2d.g++.1
Normal file
125
examples/pour/log.16Mar23.pour.2d.g++.1
Normal file
@ -0,0 +1,125 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam range 0.5 1.0 region slab
|
||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||
|
||||
fix 3 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 250 dump.pour
|
||||
|
||||
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 202.80417 0 5000
|
||||
2000 224 373.00249 0 5000
|
||||
3000 224 599.26757 0 5000
|
||||
4000 448 1078.4787 0 5000
|
||||
5000 448 1589.4845 0 5000
|
||||
6000 448 1743.8281 26.918824 5000
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
7000 669 1818.5075 88.370238 5000
|
||||
8000 669 1850.1368 105.77613 5000
|
||||
9000 669 1757.9791 107.52328 5000
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
10000 886 1792.8816 79.515458 5000
|
||||
11000 886 1639.0751 64.104708 5000
|
||||
12000 886 1541.1208 55.91813 5000
|
||||
13000 1000 1462.8753 69.093182 5000
|
||||
14000 1000 1277.8754 48.097953 5000
|
||||
15000 1000 1144.6235 50.637004 5000
|
||||
16000 1000 847.34312 43.242219 5000
|
||||
17000 1000 574.34264 41.336666 5000
|
||||
18000 1000 383.60272 32.744393 5000
|
||||
19000 1000 174.44969 31.691706 5000
|
||||
20000 1000 44.566368 14.781893 5000
|
||||
21000 1000 22.655785 9.8501131 5000
|
||||
22000 1000 17.403069 6.4074514 5000
|
||||
23000 1000 13.892292 4.8987582 5000
|
||||
24000 1000 11.699592 4.0659436 5000
|
||||
25000 1000 9.6606627 3.6642658 5000
|
||||
Loop time of 2.84114 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Performance: 760257.044 tau/day, 8799.271 timesteps/s, 8.799 Matom-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 | 1.092 | 1.092 | 1.092 | 0.0 | 38.44
|
||||
Neigh | 0.30793 | 0.30793 | 0.30793 | 0.0 | 10.84
|
||||
Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 0.43
|
||||
Output | 0.00076223 | 0.00076223 | 0.00076223 | 0.0 | 0.03
|
||||
Modify | 1.3179 | 1.3179 | 1.3179 | 0.0 | 46.38
|
||||
Other | | 0.1104 | | | 3.89
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2344 ave 2344 max 2344 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2344
|
||||
Ave neighs/atom = 2.344
|
||||
Neighbor list builds = 2097
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
125
examples/pour/log.16Mar23.pour.2d.g++.4
Normal file
125
examples/pour/log.16Mar23.pour.2d.g++.4
Normal file
@ -0,0 +1,125 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam range 0.5 1.0 region slab
|
||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||
|
||||
fix 3 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 250 dump.pour
|
||||
|
||||
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.77 | 5.77 | 5.77 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 202.80417 0 5000
|
||||
2000 224 373.00249 0 5000
|
||||
3000 224 599.26757 0 5000
|
||||
4000 448 1078.4787 0 5000
|
||||
5000 448 1589.4845 0 5000
|
||||
6000 448 1743.8281 26.918824 5000
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
7000 669 1818.5075 88.370238 5000
|
||||
8000 669 1850.1368 105.77613 5000
|
||||
9000 669 1757.9791 107.52328 5000
|
||||
WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
|
||||
10000 886 1792.8816 79.515458 5000
|
||||
11000 886 1639.0751 64.104716 5000
|
||||
12000 886 1541.1046 55.902437 5000
|
||||
13000 1000 1461.0291 68.011357 5000
|
||||
14000 1000 1286.1144 48.551003 5000
|
||||
15000 1000 1155.6137 55.503871 5000
|
||||
16000 1000 833.49034 46.163926 5000
|
||||
17000 1000 581.69308 43.140124 5000
|
||||
18000 1000 369.375 37.675729 5000
|
||||
19000 1000 188.74424 31.66369 5000
|
||||
20000 1000 48.73107 23.067611 5000
|
||||
21000 1000 27.652985 14.176945 5000
|
||||
22000 1000 22.545416 9.6960211 5000
|
||||
23000 1000 17.575825 6.6345699 5000
|
||||
24000 1000 12.464163 4.9073459 5000
|
||||
25000 1000 9.9507487 3.1967219 5000
|
||||
Loop time of 0.793403 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Performance: 2722450.224 tau/day, 31509.841 timesteps/s, 31.510 Matom-step/s
|
||||
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.2392 | 0.24458 | 0.25441 | 1.2 | 30.83
|
||||
Neigh | 0.075663 | 0.07738 | 0.078869 | 0.4 | 9.75
|
||||
Comm | 0.037752 | 0.045698 | 0.049012 | 2.2 | 5.76
|
||||
Output | 0.00063359 | 0.0006788 | 0.00078796 | 0.0 | 0.09
|
||||
Modify | 0.30883 | 0.3111 | 0.31377 | 0.3 | 39.21
|
||||
Other | | 0.114 | | | 14.36
|
||||
|
||||
Nlocal: 250 ave 254 max 244 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 19.75 ave 28 max 11 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Neighs: 600 ave 624 max 569 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 2400
|
||||
Ave neighs/atom = 2.4
|
||||
Neighbor list builds = 2138
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
148
examples/pour/log.16Mar23.pour.2d.molecule.g++.1
Normal file
148
examples/pour/log.16Mar23.pour.2d.molecule.g++.1
Normal file
@ -0,0 +1,148 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
atom_modify map array
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes cutoff 2.5
|
||||
|
||||
fix prop all property/atom mol ghost yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
molecule object molecule.vshape
|
||||
Read molecule template object:
|
||||
1 molecules
|
||||
0 fragments
|
||||
5 atoms with max type 1
|
||||
0 bonds with max type 0
|
||||
0 angles with max type 0
|
||||
0 dihedrals with max type 0
|
||||
0 impropers with max type 0
|
||||
fix 3 all rigid/small molecule mol object
|
||||
create bodies CPU = 0.000 seconds
|
||||
0 rigid bodies with 0 atoms
|
||||
2.236068 = max distance from body owner to body atom
|
||||
|
||||
# ensure region size + molecule size does not overlap wall
|
||||
|
||||
region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3
|
||||
Particle insertion: 26 every 3000 steps, 500 by step 57001
|
||||
|
||||
fix 4 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
compute Tsphere all temp/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify lost ignore norm no temp Tsphere
|
||||
compute_modify Tsphere dynamic/dof yes
|
||||
|
||||
thermo 1000
|
||||
|
||||
#dump id all atom 100 tmp.dump
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol2 atom mol%10
|
||||
#dump 2 all image 250 image.*.jpg v_mol2 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol3 atom mol%10
|
||||
#dump 3 all movie 250 movie.mpg v_mol3 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Gravity may not be correctly applied to rigid bodies if they consist of overlapped particles (src/RIGID/fix_rigid_small.cpp:554)
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 2.5
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.811 | 5.811 | 5.811 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 130 248.65568 0.002050506 5000
|
||||
2000 130 452.01354 0.0020557556 5000
|
||||
3000 130 720.36849 0.0021462148 5000
|
||||
4000 260 1281.7126 0.0021462148 5000
|
||||
5000 260 1875.9602 0.0021462148 5000
|
||||
6000 260 1742.7747 2.0692779 5000
|
||||
7000 390 1860.2142 1.7515066 5000
|
||||
8000 390 1853.6219 2.3354959 5000
|
||||
9000 390 1749.6466 5.1516327 5000
|
||||
10000 520 1860.4314 4.2186838 5000
|
||||
11000 520 1636.9411 4.006706 5000
|
||||
12000 520 1454.1835 4.3341069 5000
|
||||
13000 650 1881.6358 3.9606372 5000
|
||||
14000 650 1648.6494 3.8239413 5000
|
||||
15000 650 1463.0973 2.9363979 5000
|
||||
16000 780 1571.0119 3.9061213 5000
|
||||
17000 780 1472.941 2.0289533 5000
|
||||
18000 780 1370.5265 3.1038747 5000
|
||||
19000 910 1433.6728 2.7600498 5000
|
||||
20000 910 1375.3634 2.964893 5000
|
||||
21000 910 1184.8059 2.5050961 5000
|
||||
22000 1040 1312.0948 1.844008 5000
|
||||
23000 1040 1181.4208 1.7766375 5000
|
||||
24000 1040 1263.1226 2.1430511 5000
|
||||
25000 1170 1152.9064 2.4175531 5000
|
||||
Loop time of 3.37143 on 1 procs for 25000 steps with 1170 atoms
|
||||
|
||||
Performance: 640677.536 tau/day, 7415.249 timesteps/s, 8.676 Matom-step/s
|
||||
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.91106 | 0.91106 | 0.91106 | 0.0 | 27.02
|
||||
Neigh | 0.19015 | 0.19015 | 0.19015 | 0.0 | 5.64
|
||||
Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 0.50
|
||||
Output | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.03
|
||||
Modify | 2.1372 | 2.1372 | 2.1372 | 0.0 | 63.39
|
||||
Other | | 0.115 | | | 3.41
|
||||
|
||||
Nlocal: 1170 ave 1170 max 1170 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1685 ave 1685 max 1685 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1685
|
||||
Ave neighs/atom = 1.4401709
|
||||
Neighbor list builds = 1707
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
148
examples/pour/log.16Mar23.pour.2d.molecule.g++.4
Normal file
148
examples/pour/log.16Mar23.pour.2d.molecule.g++.4
Normal file
@ -0,0 +1,148 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
atom_modify map array
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes cutoff 2.5
|
||||
|
||||
fix prop all property/atom mol ghost yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
molecule object molecule.vshape
|
||||
Read molecule template object:
|
||||
1 molecules
|
||||
0 fragments
|
||||
5 atoms with max type 1
|
||||
0 bonds with max type 0
|
||||
0 angles with max type 0
|
||||
0 dihedrals with max type 0
|
||||
0 impropers with max type 0
|
||||
fix 3 all rigid/small molecule mol object
|
||||
create bodies CPU = 0.000 seconds
|
||||
0 rigid bodies with 0 atoms
|
||||
2.236068 = max distance from body owner to body atom
|
||||
|
||||
# ensure region size + molecule size does not overlap wall
|
||||
|
||||
region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3
|
||||
Particle insertion: 26 every 3000 steps, 500 by step 57001
|
||||
|
||||
fix 4 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
compute Tsphere all temp/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify lost ignore norm no temp Tsphere
|
||||
compute_modify Tsphere dynamic/dof yes
|
||||
|
||||
thermo 1000
|
||||
|
||||
#dump id all atom 100 tmp.dump
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol2 atom mol%10
|
||||
#dump 2 all image 250 image.*.jpg v_mol2 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol3 atom mol%10
|
||||
#dump 3 all movie 250 movie.mpg v_mol3 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Gravity may not be correctly applied to rigid bodies if they consist of overlapped particles (src/RIGID/fix_rigid_small.cpp:554)
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 2.5
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.773 | 5.773 | 5.773 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 130 248.65568 0.002050506 5000
|
||||
2000 130 452.01354 0.0020557556 5000
|
||||
3000 130 720.36849 0.0021462148 5000
|
||||
4000 260 1281.7126 0.0021462148 5000
|
||||
5000 260 1875.9602 0.0021462148 5000
|
||||
6000 260 1742.7747 2.0692779 5000
|
||||
7000 390 1860.2142 1.7515066 5000
|
||||
8000 390 1853.6219 2.3354959 5000
|
||||
9000 390 1749.6466 5.1516327 5000
|
||||
10000 520 1860.4314 4.2186838 5000
|
||||
11000 520 1636.9411 4.006706 5000
|
||||
12000 520 1454.1835 4.3341069 5000
|
||||
13000 650 1881.6358 3.9606372 5000
|
||||
14000 650 1648.6494 3.8239413 5000
|
||||
15000 650 1463.0973 2.9363979 5000
|
||||
16000 780 1571.0119 3.9061213 5000
|
||||
17000 780 1472.941 2.0289532 5000
|
||||
18000 780 1370.5265 3.1038747 5000
|
||||
19000 910 1433.6728 2.7600454 5000
|
||||
20000 910 1375.3629 2.9649297 5000
|
||||
21000 910 1184.8017 2.5049255 5000
|
||||
22000 1040 1312.0653 1.8441521 5000
|
||||
23000 1040 1181.5473 1.7693597 5000
|
||||
24000 1040 1263.4442 2.1476891 5000
|
||||
25000 1170 1152.2404 2.4292153 5000
|
||||
Loop time of 1.59966 on 4 procs for 25000 steps with 1170 atoms
|
||||
|
||||
Performance: 1350285.365 tau/day, 15628.303 timesteps/s, 18.285 Matom-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 | 0.23769 | 0.30075 | 0.35002 | 7.5 | 18.80
|
||||
Neigh | 0.048877 | 0.062647 | 0.073072 | 3.7 | 3.92
|
||||
Comm | 0.075225 | 0.087826 | 0.096819 | 2.9 | 5.49
|
||||
Output | 0.0010015 | 0.0011427 | 0.0015053 | 0.6 | 0.07
|
||||
Modify | 0.97758 | 0.99506 | 1.0071 | 1.1 | 62.20
|
||||
Other | | 0.1522 | | | 9.52
|
||||
|
||||
Nlocal: 292.5 ave 314 max 274 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Nghost: 44.5 ave 67 max 23 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 430 ave 452 max 393 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
|
||||
Total # of neighbors = 1720
|
||||
Ave neighs/atom = 1.4700855
|
||||
Neighbor list builds = 1707
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
178
examples/pour/log.16Mar23.pour.g++.1
Normal file
178
examples/pour/log.16Mar23.pour.g++.1
Normal file
@ -0,0 +1,178 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style sphere
|
||||
boundary p p fm
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 1000 dump.pour
|
||||
|
||||
#dump 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 34 34 28
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.956 | 5.956 | 5.956 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 753.1301 0 6600
|
||||
2000 402 1389.6785 0 6600
|
||||
3000 402 1439.3007 16.360577 6600
|
||||
4000 804 1694.9311 52.966189 6600
|
||||
5000 804 1564.7533 67.202593 6600
|
||||
6000 804 1303.6937 65.31424 6600
|
||||
7000 1206 1590.3342 63.948699 6600
|
||||
8000 1206 1489.2483 54.736993 6600
|
||||
9000 1206 1234.442 56.141183 6600
|
||||
10000 1608 1314.3588 49.189129 6600
|
||||
11000 1608 1238.0609 42.558653 6600
|
||||
12000 1608 1143.6455 41.554747 6600
|
||||
13000 2010 1229.989 49.661038 6600
|
||||
14000 2010 1176.3015 40.982761 6600
|
||||
15000 2010 1011.4718 45.872673 6600
|
||||
16000 2412 1128.8326 47.405058 6600
|
||||
17000 2412 1035.4314 40.22595 6600
|
||||
18000 2412 873.87039 40.07875 6600
|
||||
19000 2814 967.91799 41.49685 6600
|
||||
20000 2814 928.0341 39.924344 6600
|
||||
21000 2814 820.35467 37.621246 6600
|
||||
22000 2814 549.00702 41.541324 6600
|
||||
23000 3000 441.94025 41.467527 6600
|
||||
24000 3000 339.91044 25.849093 6600
|
||||
25000 3000 243.91083 20.921917 6600
|
||||
Loop time of 8.07068 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 267635.587 tau/day, 3097.634 timesteps/s, 9.293 Matom-step/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.6682 | 4.6682 | 4.6682 | 0.0 | 57.84
|
||||
Neigh | 1.0497 | 1.0497 | 1.0497 | 0.0 | 13.01
|
||||
Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 1.99
|
||||
Output | 0.00076244 | 0.00076244 | 0.00076244 | 0.0 | 0.01
|
||||
Modify | 2.0196 | 2.0196 | 2.0196 | 0.0 | 25.02
|
||||
Other | | 0.172 | | | 2.13
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 667 ave 667 max 667 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13503 ave 13503 max 13503 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13503
|
||||
Ave neighs/atom = 4.501
|
||||
Neighbor list builds = 1150
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
25000 3000 243.91083 20.921917 6600
|
||||
26000 3000 111.73212 19.181089 6600
|
||||
27000 3000 175.53659 12.143401 6600
|
||||
28000 3000 315.95861 12.721047 6600
|
||||
29000 3000 516.24386 15.103525 6600
|
||||
30000 3000 779.3423 19.057186 6600
|
||||
31000 3000 1118.6219 21.320808 6600
|
||||
32000 3000 1512.8878 25.012099 6600
|
||||
33000 3000 1969.247 30.402739 6600
|
||||
34000 3000 2499.318 37.297539 6600
|
||||
35000 3000 3074.9401 45.925996 6600
|
||||
36000 3000 3768.2108 39.734162 6600
|
||||
37000 3000 4400.6971 44.337674 6600
|
||||
38000 3000 5178.4457 63.168989 6600
|
||||
39000 3000 6028.928 56.570416 6600
|
||||
40000 3000 6947.424 67.360376 6600
|
||||
41000 3000 7896.0016 69.368604 6600
|
||||
42000 3000 8977.9347 66.242546 6600
|
||||
43000 3000 10026.618 55.776273 6600
|
||||
44000 3000 11106.873 69.943396 6600
|
||||
45000 3000 12264.363 79.440158 6600
|
||||
46000 3000 13562.635 67.026549 6600
|
||||
47000 3000 14796.806 70.121289 6600
|
||||
48000 3000 16254.182 70.690438 6600
|
||||
49000 3000 17711.386 63.668043 6600
|
||||
50000 3000 19144.269 66.708659 6600
|
||||
Loop time of 17.582 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 122853.050 tau/day, 1421.910 timesteps/s, 4.266 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.641 | 11.641 | 11.641 | 0.0 | 66.21
|
||||
Neigh | 1.7715 | 1.7715 | 1.7715 | 0.0 | 10.08
|
||||
Comm | 0.38219 | 0.38219 | 0.38219 | 0.0 | 2.17
|
||||
Output | 0.0010728 | 0.0010728 | 0.0010728 | 0.0 | 0.01
|
||||
Modify | 3.4549 | 3.4549 | 3.4549 | 0.0 | 19.65
|
||||
Other | | 0.3309 | | | 1.88
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 748 ave 748 max 748 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14117 ave 14117 max 14117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14117
|
||||
Ave neighs/atom = 4.7056667
|
||||
Neighbor list builds = 848
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:25
|
||||
178
examples/pour/log.16Mar23.pour.g++.4
Normal file
178
examples/pour/log.16Mar23.pour.g++.4
Normal file
@ -0,0 +1,178 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style sphere
|
||||
boundary p p fm
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 1000 dump.pour
|
||||
|
||||
#dump 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric 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 = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 34 34 28
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 753.1301 0 6600
|
||||
2000 402 1389.6785 0 6600
|
||||
3000 402 1439.3007 16.360577 6600
|
||||
4000 804 1694.9311 52.966189 6600
|
||||
5000 804 1564.7533 67.202593 6600
|
||||
6000 804 1303.6937 65.31424 6600
|
||||
7000 1206 1590.3342 63.948699 6600
|
||||
8000 1206 1489.2483 54.736993 6600
|
||||
9000 1206 1234.442 56.141183 6600
|
||||
10000 1608 1314.3588 49.189127 6600
|
||||
11000 1608 1237.9823 42.555046 6600
|
||||
12000 1608 1142.8729 41.96142 6600
|
||||
13000 2010 1230.1948 49.194135 6600
|
||||
14000 2010 1178.1648 39.43872 6600
|
||||
15000 2010 1031.6441 46.416609 6600
|
||||
16000 2412 1109.7641 45.866965 6600
|
||||
17000 2412 1047.232 38.618366 6600
|
||||
18000 2412 888.02373 41.307438 6600
|
||||
19000 2814 965.06339 40.889834 6600
|
||||
20000 2814 922.71203 40.04001 6600
|
||||
21000 2814 815.9575 38.366756 6600
|
||||
22000 2814 570.89153 37.83039 6600
|
||||
23000 3000 428.71007 37.62527 6600
|
||||
24000 3000 341.87262 24.030639 6600
|
||||
25000 3000 243.78921 22.003596 6600
|
||||
Loop time of 2.70972 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 797131.262 tau/day, 9226.056 timesteps/s, 27.678 Matom-step/s
|
||||
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2559 | 1.2759 | 1.2886 | 1.2 | 47.09
|
||||
Neigh | 0.29364 | 0.29822 | 0.30487 | 0.8 | 11.01
|
||||
Comm | 0.24161 | 0.25182 | 0.26235 | 1.5 | 9.29
|
||||
Output | 0.00076819 | 0.00084565 | 0.00098501 | 0.0 | 0.03
|
||||
Modify | 0.59267 | 0.61574 | 0.63388 | 2.3 | 22.72
|
||||
Other | | 0.2672 | | | 9.86
|
||||
|
||||
Nlocal: 750 ave 759 max 734 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
Nghost: 381.75 ave 392 max 367 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 3569.75 ave 3651 max 3448 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 14279
|
||||
Ave neighs/atom = 4.7596667
|
||||
Neighbor list builds = 1151
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
25000 3000 243.78921 22.003596 6600
|
||||
26000 3000 119.4338 18.414134 6600
|
||||
27000 3000 172.50337 12.019175 6600
|
||||
28000 3000 316.78411 12.871972 6600
|
||||
29000 3000 524.47221 16.004598 6600
|
||||
30000 3000 812.57656 20.096736 6600
|
||||
31000 3000 1181.7814 28.226314 6600
|
||||
32000 3000 1612.855 28.279192 6600
|
||||
33000 3000 2075.6364 29.358829 6600
|
||||
34000 3000 2634.5344 36.312508 6600
|
||||
35000 3000 3213.2814 43.992962 6600
|
||||
36000 3000 3900.499 38.674908 6600
|
||||
37000 3000 4594.329 46.025242 6600
|
||||
38000 3000 5367.8353 46.404081 6600
|
||||
39000 3000 6180.9788 56.484589 6600
|
||||
40000 3000 7111.5267 51.165038 6600
|
||||
41000 3000 7998.6331 65.039037 6600
|
||||
42000 3000 9037.3716 69.653749 6600
|
||||
43000 3000 10148.985 65.082635 6600
|
||||
44000 3000 11242.901 62.787818 6600
|
||||
45000 3000 12445.247 64.68269 6600
|
||||
46000 3000 13773.582 59.313484 6600
|
||||
47000 3000 15000.566 54.417728 6600
|
||||
48000 3000 16312.814 60.23943 6600
|
||||
49000 3000 17730.721 60.028021 6600
|
||||
50000 3000 19221.273 62.659312 6600
|
||||
Loop time of 5.52345 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 391059.670 tau/day, 4526.154 timesteps/s, 13.578 Matom-step/s
|
||||
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.1235 | 3.1506 | 3.1758 | 1.1 | 57.04
|
||||
Neigh | 0.47171 | 0.47561 | 0.48174 | 0.5 | 8.61
|
||||
Comm | 0.39363 | 0.39957 | 0.4049 | 0.6 | 7.23
|
||||
Output | 0.0010759 | 0.0011654 | 0.0012802 | 0.2 | 0.02
|
||||
Modify | 0.93409 | 0.95091 | 0.96521 | 1.2 | 17.22
|
||||
Other | | 0.5456 | | | 9.88
|
||||
|
||||
Nlocal: 750 ave 759 max 744 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Nghost: 404.75 ave 411 max 402 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Neighs: 3694.75 ave 3722 max 3672 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14779
|
||||
Ave neighs/atom = 4.9263333
|
||||
Neighbor list builds = 856
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:08
|
||||
@ -1,121 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam range 0.5 1.0 region slab
|
||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||
|
||||
fix 3 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 250 dump.pour
|
||||
|
||||
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: half/bin/2d/newtoff
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.804 | 5.804 | 5.804 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 201.77464 0 5000
|
||||
2000 224 372.42868 0 5000
|
||||
3000 224 599.60221 0 5000
|
||||
4000 448 1084.3752 0 5000
|
||||
5000 448 1592.4543 0 5000
|
||||
6000 448 1763.3153 37.274939 5000
|
||||
7000 672 1805.206 89.331853 5000
|
||||
8000 672 1778.0015 111.58381 5000
|
||||
9000 672 1592.6805 97.550311 5000
|
||||
10000 896 1631.962 76.905078 5000
|
||||
11000 896 1590.1527 68.644552 5000
|
||||
12000 896 1564.4707 60.119562 5000
|
||||
13000 1000 1490.072 56.982972 5000
|
||||
14000 1000 1266.4669 57.579371 5000
|
||||
15000 1000 1034.1055 46.079374 5000
|
||||
16000 1000 748.70283 43.933154 5000
|
||||
17000 1000 462.65166 37.522016 5000
|
||||
18000 1000 327.40481 29.450285 5000
|
||||
19000 1000 223.24319 31.981144 5000
|
||||
20000 1000 54.792042 23.449101 5000
|
||||
21000 1000 25.805484 16.352528 5000
|
||||
22000 1000 20.617765 11.756965 5000
|
||||
23000 1000 16.115382 7.9435503 5000
|
||||
24000 1000 11.971003 5.9411126 5000
|
||||
25000 1000 10.404117 4.3811155 5000
|
||||
Loop time of 2.72875 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Performance: 791570.958 tau/day, 9161.701 timesteps/s
|
||||
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.95597 | 0.95597 | 0.95597 | 0.0 | 35.03
|
||||
Neigh | 0.38475 | 0.38475 | 0.38475 | 0.0 | 14.10
|
||||
Comm | 0.010862 | 0.010862 | 0.010862 | 0.0 | 0.40
|
||||
Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.02
|
||||
Modify | 1.2364 | 1.2364 | 1.2364 | 0.0 | 45.31
|
||||
Other | | 0.1402 | | | 5.14
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2374 ave 2374 max 2374 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2374
|
||||
Ave neighs/atom = 2.374
|
||||
Neighbor list builds = 2089
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
@ -1,121 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam range 0.5 1.0 region slab
|
||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||
|
||||
fix 3 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 250 dump.pour
|
||||
|
||||
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: half/bin/2d/newtoff
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.77 | 5.77 | 5.77 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 201.77464 0 5000
|
||||
2000 224 372.42868 0 5000
|
||||
3000 224 599.60221 0 5000
|
||||
4000 448 1084.3752 0 5000
|
||||
5000 448 1592.4543 0 5000
|
||||
6000 448 1763.3153 37.274939 5000
|
||||
7000 672 1805.206 89.331853 5000
|
||||
8000 672 1778.0015 111.58381 5000
|
||||
9000 672 1592.6805 97.550311 5000
|
||||
10000 896 1630.8521 79.742572 5000
|
||||
11000 896 1593.1588 67.633788 5000
|
||||
12000 896 1562.2084 65.097236 5000
|
||||
13000 1000 1504.1203 63.468934 5000
|
||||
14000 1000 1266.5724 55.837334 5000
|
||||
15000 1000 1041.8665 48.938774 5000
|
||||
16000 1000 766.27305 43.846151 5000
|
||||
17000 1000 466.30103 43.206188 5000
|
||||
18000 1000 320.50154 26.84775 5000
|
||||
19000 1000 207.91453 29.183522 5000
|
||||
20000 1000 52.447982 19.30378 5000
|
||||
21000 1000 22.027641 10.395933 5000
|
||||
22000 1000 15.395099 6.7003289 5000
|
||||
23000 1000 11.97674 5.2548063 5000
|
||||
24000 1000 7.8974699 3.7396899 5000
|
||||
25000 1000 6.1288038 2.2056805 5000
|
||||
Loop time of 0.901039 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Performance: 2397232.992 tau/day, 27745.752 timesteps/s
|
||||
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.21557 | 0.22754 | 0.23651 | 1.9 | 25.25
|
||||
Neigh | 0.098304 | 0.10178 | 0.10595 | 1.0 | 11.30
|
||||
Comm | 0.051792 | 0.066485 | 0.079589 | 3.8 | 7.38
|
||||
Output | 0.00052619 | 0.00061941 | 0.00082016 | 0.0 | 0.07
|
||||
Modify | 0.31782 | 0.32767 | 0.33815 | 1.5 | 36.37
|
||||
Other | | 0.1769 | | | 19.64
|
||||
|
||||
Nlocal: 250 ave 267 max 232 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Nghost: 18 ave 23 max 14 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 606 ave 664 max 559 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2424
|
||||
Ave neighs/atom = 2.424
|
||||
Neighbor list builds = 2060
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
atom_modify map array
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes cutoff 2.5
|
||||
|
||||
fix prop all property/atom mol ghost yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
molecule object molecule.vshape
|
||||
Read molecule object:
|
||||
5 atoms with max type 1
|
||||
0 bonds with max type 0
|
||||
0 angles with max type 0
|
||||
0 dihedrals with max type 0
|
||||
0 impropers with max type 0
|
||||
fix 3 all rigid/small molecule mol object
|
||||
0 rigid bodies with 0 atoms
|
||||
2.23607 = max distance from body owner to body atom
|
||||
|
||||
# ensure region size + molecule size does not overlap wall
|
||||
|
||||
region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3
|
||||
Particle insertion: 26 every 3000 steps, 500 by step 57001
|
||||
|
||||
fix 4 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
compute Tsphere all temp/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify lost ignore norm no temp Tsphere
|
||||
compute_modify Tsphere dynamic/dof yes
|
||||
|
||||
thermo 1000
|
||||
|
||||
#dump id all atom 100 tmp.dump
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol2 atom mol%10
|
||||
#dump 2 all image 250 image.*.jpg v_mol2 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol3 atom mol%10
|
||||
#dump 3 all movie 250 movie.mpg v_mol3 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
run 25000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 2.5
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: half/bin/2d/newtoff
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.81 | 5.81 | 5.81 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 130 259.24123 2.3772821e-30 5000
|
||||
2000 130 465.39775 9.5010246e-30 5000
|
||||
3000 130 736.55426 2.1365791e-29 5000
|
||||
4000 260 1274.295 6.045774e-05 5000
|
||||
5000 260 1855.4991 0.0021687846 5000
|
||||
6000 260 1743.415 1.9678991 5000
|
||||
7000 390 1675.8228 2.0085353 5000
|
||||
8000 390 1845.2936 2.678293 5000
|
||||
9000 390 1747.0301 2.5461774 5000
|
||||
10000 520 2204.3744 1.3847146 5000
|
||||
11000 520 1872.5943 6.5018283 5000
|
||||
12000 520 1448.8705 3.2789997 5000
|
||||
13000 650 1687.7845 2.4723994 5000
|
||||
14000 650 1534.5832 1.7381523 5000
|
||||
15000 650 1517.5812 2.4425352 5000
|
||||
16000 780 1681.4276 3.5245463 5000
|
||||
17000 780 1660.4845 3.5652485 5000
|
||||
18000 780 1400.1788 4.1717202 5000
|
||||
19000 910 1525.4386 3.2537276 5000
|
||||
20000 910 1326.4257 3.5226044 5000
|
||||
21000 910 1125.4321 3.1564949 5000
|
||||
22000 1040 1262.0253 1.6097601 5000
|
||||
23000 1040 1042.7 3.1078701 5000
|
||||
24000 1040 1167.4717 1.4954047 5000
|
||||
25000 1170 1214.9087 2.4525535 5000
|
||||
Loop time of 3.36515 on 1 procs for 25000 steps with 1170 atoms
|
||||
|
||||
Performance: 641872.369 tau/day, 7429.078 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.73922 | 0.73922 | 0.73922 | 0.0 | 21.97
|
||||
Neigh | 0.22808 | 0.22808 | 0.22808 | 0.0 | 6.78
|
||||
Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 0.40
|
||||
Output | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02
|
||||
Modify | 2.2694 | 2.2694 | 2.2694 | 0.0 | 67.44
|
||||
Other | | 0.1143 | | | 3.40
|
||||
|
||||
Nlocal: 1170 ave 1170 max 1170 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1699 ave 1699 max 1699 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1699
|
||||
Ave neighs/atom = 1.45214
|
||||
Neighbor list builds = 1715
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style sphere
|
||||
atom_modify map array
|
||||
boundary f fm p
|
||||
newton off
|
||||
comm_modify vel yes cutoff 2.5
|
||||
|
||||
fix prop all property/atom mol ghost yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
molecule object molecule.vshape
|
||||
Read molecule object:
|
||||
5 atoms with max type 1
|
||||
0 bonds with max type 0
|
||||
0 angles with max type 0
|
||||
0 dihedrals with max type 0
|
||||
0 impropers with max type 0
|
||||
fix 3 all rigid/small molecule mol object
|
||||
0 rigid bodies with 0 atoms
|
||||
2.23607 = max distance from body owner to body atom
|
||||
|
||||
# ensure region size + molecule size does not overlap wall
|
||||
|
||||
region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3
|
||||
Particle insertion: 26 every 3000 steps, 500 by step 57001
|
||||
|
||||
fix 4 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
compute Tsphere all temp/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify lost ignore norm no temp Tsphere
|
||||
compute_modify Tsphere dynamic/dof yes
|
||||
|
||||
thermo 1000
|
||||
|
||||
#dump id all atom 100 tmp.dump
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol2 atom mol%10
|
||||
#dump 2 all image 250 image.*.jpg v_mol2 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#variable mol3 atom mol%10
|
||||
#dump 3 all movie 250 movie.mpg v_mol3 type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
run 25000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 2.5
|
||||
binsize = 0.6, bins = 167 84 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hertz/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: half/bin/2d/newtoff
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.773 | 5.773 | 5.773 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 130 259.24123 2.3773387e-30 5000
|
||||
2000 130 465.39775 9.5010816e-30 5000
|
||||
3000 130 736.55426 2.1365846e-29 5000
|
||||
4000 260 1274.295 6.045774e-05 5000
|
||||
5000 260 1855.4991 0.0021687846 5000
|
||||
6000 260 1743.415 1.9678991 5000
|
||||
7000 390 1675.8228 2.0085353 5000
|
||||
8000 390 1845.2936 2.678293 5000
|
||||
9000 390 1747.0301 2.5461774 5000
|
||||
10000 520 2204.3744 1.3847146 5000
|
||||
11000 520 1872.5943 6.5018283 5000
|
||||
12000 520 1448.8705 3.2789997 5000
|
||||
13000 650 1687.7845 2.4723994 5000
|
||||
14000 650 1534.5832 1.7381523 5000
|
||||
15000 650 1517.5812 2.4425352 5000
|
||||
16000 780 1680.8761 3.5506853 5000
|
||||
17000 780 1661.6046 3.6673972 5000
|
||||
18000 780 1391.3201 4.1075002 5000
|
||||
19000 910 1526.6687 3.410537 5000
|
||||
20000 910 1387.6908 2.7370047 5000
|
||||
21000 910 1056.6723 2.5690119 5000
|
||||
22000 1040 1226.7461 1.2299974 5000
|
||||
23000 1040 1106.7165 3.1057108 5000
|
||||
24000 1040 1161.9203 2.0994962 5000
|
||||
25000 1170 1187.5093 2.9596172 5000
|
||||
Loop time of 1.4211 on 4 procs for 25000 steps with 1170 atoms
|
||||
|
||||
Performance: 1519946.444 tau/day, 17591.973 timesteps/s
|
||||
94.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.19053 | 0.21869 | 0.23582 | 3.7 | 15.39
|
||||
Neigh | 0.06394 | 0.066575 | 0.070017 | 0.9 | 4.68
|
||||
Comm | 0.055579 | 0.070079 | 0.080658 | 3.4 | 4.93
|
||||
Output | 0.0012593 | 0.0031545 | 0.0088205 | 5.8 | 0.22
|
||||
Modify | 0.89034 | 0.9006 | 0.91315 | 0.9 | 63.37
|
||||
Other | | 0.162 | | | 11.40
|
||||
|
||||
Nlocal: 292.5 ave 296 max 285 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
Nghost: 44 ave 60 max 21 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 433.25 ave 449 max 418 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1733
|
||||
Ave neighs/atom = 1.4812
|
||||
Neighbor list builds = 1708
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,175 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style sphere
|
||||
boundary p p fm
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 1000 dump.pour
|
||||
|
||||
#dump 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 34 34 28
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: half/bin/3d/newtoff
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 768.04606 0 6600
|
||||
2000 402 1407.1714 0 6600
|
||||
3000 402 1373.819 15.59952 6600
|
||||
4000 804 1737.1399 39.311164 6600
|
||||
5000 804 1571.3184 67.501382 6600
|
||||
6000 804 1318.6439 77.636174 6600
|
||||
7000 1206 1522.1986 68.863683 6600
|
||||
8000 1206 1387.2223 64.067846 6600
|
||||
9000 1206 1265.9044 51.726525 6600
|
||||
10000 1608 1460.3212 48.844763 6600
|
||||
11000 1608 1310.2001 53.532609 6600
|
||||
12000 1608 1134.4592 48.567743 6600
|
||||
13000 2010 1182.5037 45.620614 6600
|
||||
14000 2010 1192.4303 39.066935 6600
|
||||
15000 2010 967.05968 42.363789 6600
|
||||
16000 2412 1119.8304 39.217157 6600
|
||||
17000 2412 1063.7921 45.71714 6600
|
||||
18000 2412 855.28326 42.745948 6600
|
||||
19000 2814 970.7019 40.155896 6600
|
||||
20000 2814 923.94347 34.590568 6600
|
||||
21000 2814 793.75092 36.707509 6600
|
||||
22000 2814 543.4546 37.669131 6600
|
||||
23000 3000 446.47658 39.719019 6600
|
||||
24000 3000 331.57201 24.034747 6600
|
||||
25000 3000 239.90493 18.457205 6600
|
||||
Loop time of 8.66761 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 249203.592 tau/day, 2884.301 timesteps/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.5311 | 4.5311 | 4.5311 | 0.0 | 52.28
|
||||
Neigh | 1.4556 | 1.4556 | 1.4556 | 0.0 | 16.79
|
||||
Comm | 0.2322 | 0.2322 | 0.2322 | 0.0 | 2.68
|
||||
Output | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.01
|
||||
Modify | 2.1642 | 2.1642 | 2.1642 | 0.0 | 24.97
|
||||
Other | | 0.2837 | | | 3.27
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 658 ave 658 max 658 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13479 ave 13479 max 13479 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13479
|
||||
Ave neighs/atom = 4.493
|
||||
Neighbor list builds = 1149
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
25000 3000 239.90493 18.457205 6600
|
||||
26000 3000 86.453151 19.990229 6600
|
||||
27000 3000 104.03763 12.243926 6600
|
||||
28000 3000 187.74939 11.703132 6600
|
||||
29000 3000 316.59921 14.610301 6600
|
||||
30000 3000 520.76149 18.82089 6600
|
||||
31000 3000 821.71283 25.266473 6600
|
||||
32000 3000 1153.8578 30.714985 6600
|
||||
33000 3000 1520.1476 38.247011 6600
|
||||
34000 3000 2006.3144 44.480026 6600
|
||||
35000 3000 2556.4751 55.768118 6600
|
||||
36000 3000 3160.9914 63.728696 6600
|
||||
37000 3000 3877.5537 71.484742 6600
|
||||
38000 3000 4675.4987 79.37485 6600
|
||||
39000 3000 5479.8489 94.281786 6600
|
||||
40000 3000 6350.6439 106.39353 6600
|
||||
41000 3000 7245.0837 113.40306 6600
|
||||
42000 3000 8227.1726 129.62268 6600
|
||||
43000 3000 9422.0189 144.63991 6600
|
||||
44000 3000 10616.036 149.84326 6600
|
||||
45000 3000 11908.182 169.96204 6600
|
||||
46000 3000 13257.313 184.73533 6600
|
||||
47000 3000 14765.4 201.20237 6600
|
||||
48000 3000 16184.643 202.00907 6600
|
||||
49000 3000 17573.204 215.30429 6600
|
||||
50000 3000 19117.749 232.28939 6600
|
||||
Loop time of 16.4345 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 131430.508 tau/day, 1521.186 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 9.893 | 9.893 | 9.893 | 0.0 | 60.20
|
||||
Neigh | 2.1448 | 2.1448 | 2.1448 | 0.0 | 13.05
|
||||
Comm | 0.47991 | 0.47991 | 0.47991 | 0.0 | 2.92
|
||||
Output | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01
|
||||
Modify | 3.4635 | 3.4635 | 3.4635 | 0.0 | 21.07
|
||||
Other | | 0.4522 | | | 2.75
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 742 ave 742 max 742 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13997 ave 13997 max 13997 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13997
|
||||
Ave neighs/atom = 4.66567
|
||||
Neighbor list builds = 836
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:25
|
||||
@ -1,175 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style sphere
|
||||
boundary p p fm
|
||||
newton off
|
||||
comm_modify vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic/dof yes
|
||||
|
||||
#dump id all atom 1000 dump.pour
|
||||
|
||||
#dump 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 2 pad 5
|
||||
|
||||
#dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30
|
||||
#dump_modify 3 pad 5
|
||||
|
||||
run 25000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 1.2
|
||||
ghost atom cutoff = 1.2
|
||||
binsize = 0.6, bins = 34 34 28
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair gran/hooke/history, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/newtoff
|
||||
stencil: half/bin/3d/newtoff
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 768.04606 0 6600
|
||||
2000 402 1407.1714 0 6600
|
||||
3000 402 1373.819 15.59952 6600
|
||||
4000 804 1737.1399 39.311164 6600
|
||||
5000 804 1571.3184 67.501382 6600
|
||||
6000 804 1318.6439 77.636174 6600
|
||||
7000 1206 1521.8348 69.010381 6600
|
||||
8000 1206 1391.0761 64.407583 6600
|
||||
9000 1206 1264.98 50.32567 6600
|
||||
10000 1608 1462.7175 49.903609 6600
|
||||
11000 1608 1317.5878 52.401196 6600
|
||||
12000 1608 1120.9416 46.067058 6600
|
||||
13000 2010 1200.1517 49.662302 6600
|
||||
14000 2010 1180.2805 38.850379 6600
|
||||
15000 2010 970.23519 39.121533 6600
|
||||
16000 2412 1101.3888 44.051087 6600
|
||||
17000 2412 1054.4967 43.489619 6600
|
||||
18000 2412 850.25959 42.296696 6600
|
||||
19000 2814 959.68841 42.757546 6600
|
||||
20000 2814 933.72206 42.668586 6600
|
||||
21000 2814 779.2842 42.116934 6600
|
||||
22000 2814 537.68477 35.113909 6600
|
||||
23000 3000 456.26221 36.394458 6600
|
||||
24000 3000 334.38331 26.256087 6600
|
||||
25000 3000 233.7217 18.768345 6600
|
||||
Loop time of 2.79912 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 771671.423 tau/day, 8931.382 timesteps/s
|
||||
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0916 | 1.1431 | 1.1982 | 4.0 | 40.84
|
||||
Neigh | 0.37439 | 0.39186 | 0.41149 | 2.6 | 14.00
|
||||
Comm | 0.32241 | 0.32795 | 0.33831 | 1.1 | 11.72
|
||||
Output | 0.00068283 | 0.0029467 | 0.0094671 | 6.9 | 0.11
|
||||
Modify | 0.5813 | 0.5952 | 0.60947 | 1.5 | 21.26
|
||||
Other | | 0.3381 | | | 12.08
|
||||
|
||||
Nlocal: 750 ave 765 max 730 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Nghost: 390.75 ave 393 max 385 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
Neighs: 3548 ave 3643 max 3454 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 14192
|
||||
Ave neighs/atom = 4.73067
|
||||
Neighbor list builds = 1152
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.39 | 13.06 Mbytes
|
||||
Step Atoms KinEng c_1 Volume
|
||||
25000 3000 233.7217 18.768345 6600
|
||||
26000 3000 80.58756 21.114703 6600
|
||||
27000 3000 112.90794 11.760837 6600
|
||||
28000 3000 211.68857 11.667711 6600
|
||||
29000 3000 368.27114 15.483397 6600
|
||||
30000 3000 611.33941 21.023859 6600
|
||||
31000 3000 902.04662 29.663904 6600
|
||||
32000 3000 1188.6213 31.996848 6600
|
||||
33000 3000 1626.3144 38.244424 6600
|
||||
34000 3000 2068.1939 45.793779 6600
|
||||
35000 3000 2654.4292 55.900641 6600
|
||||
36000 3000 3212.0662 64.492942 6600
|
||||
37000 3000 3942.9079 73.557353 6600
|
||||
38000 3000 4710.2169 84.24051 6600
|
||||
39000 3000 5513.597 93.737814 6600
|
||||
40000 3000 6367.338 112.43633 6600
|
||||
41000 3000 7417.7889 130.70338 6600
|
||||
42000 3000 8428.2678 124.66302 6600
|
||||
43000 3000 9498.0121 136.37107 6600
|
||||
44000 3000 10680.269 149.21074 6600
|
||||
45000 3000 11852.03 154.67802 6600
|
||||
46000 3000 12896.699 167.10324 6600
|
||||
47000 3000 14218.465 196.70386 6600
|
||||
48000 3000 15555.796 204.40316 6600
|
||||
49000 3000 16694.338 208.98934 6600
|
||||
50000 3000 17936.665 192.19442 6600
|
||||
Loop time of 5.65089 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Performance: 382240.368 tau/day, 4424.078 timesteps/s
|
||||
94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5656 | 2.5853 | 2.6068 | 0.9 | 45.75
|
||||
Neigh | 0.57736 | 0.59939 | 0.61824 | 1.9 | 10.61
|
||||
Comm | 0.58146 | 0.63908 | 0.70461 | 5.5 | 11.31
|
||||
Output | 0.00081015 | 0.002184 | 0.0061922 | 5.0 | 0.04
|
||||
Modify | 0.91975 | 0.93371 | 0.95875 | 1.5 | 16.52
|
||||
Other | | 0.8912 | | | 15.77
|
||||
|
||||
Nlocal: 750 ave 758 max 741 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 404 ave 417 max 395 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
Neighs: 3603.75 ave 3695 max 3528 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14415
|
||||
Ave neighs/atom = 4.805
|
||||
Neighbor list builds = 827
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:08
|
||||
@ -17,17 +17,17 @@ parser = ArgumentParser(prog='Install.py',
|
||||
|
||||
# settings
|
||||
|
||||
version = "2.8.1"
|
||||
version = "2.8.2"
|
||||
mode = "static"
|
||||
|
||||
# help message
|
||||
|
||||
HELP = """
|
||||
Syntax from src dir: make lib-plumed args="-b"
|
||||
or: make lib-plumed args="-b -v 2.4.3"
|
||||
or: make lib-plumed args="-b -v 2.8.2"
|
||||
or: make lib-plumed args="-p /usr/local/plumed2 -m shared"
|
||||
|
||||
Syntax from lib dir: python Install.py -b -v 2.4.3
|
||||
Syntax from lib dir: python Install.py -b -v 2.8.2
|
||||
or: python Install.py -b
|
||||
or: python Install.py -p /usr/local/plumed2 -m shared
|
||||
|
||||
@ -37,30 +37,14 @@ make lib-plumed args="-b" # download/build in lib/plumed/plumed2
|
||||
make lib-plumed args="-p $HOME/plumed2 -m shared" # use existing Plumed2 installation in $HOME/plumed2
|
||||
"""
|
||||
|
||||
# known checksums for different PLUMED versions. used to validate the download.
|
||||
# known checksums for different PLUMED versions. used to validate downloads.
|
||||
checksums = { \
|
||||
'2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \
|
||||
'2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
|
||||
'2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \
|
||||
'2.5.0' : '6224cd089493661e19ceacccd35cf911', \
|
||||
'2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \
|
||||
'2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \
|
||||
'2.5.3' : 'de30d6e7c2dcc0973298e24a6da24286', \
|
||||
'2.5.4' : 'f31b7d16a4be2e30aa7d5c19c3d37853', \
|
||||
'2.5.7' : '1ca36226fdb8110b1009aa61d615d4e5', \
|
||||
'2.6.0' : '204d2edae58d9b10ba3ad460cad64191', \
|
||||
'2.6.1' : '89a9a450fc6025299fe16af235957163', \
|
||||
'2.6.3' : 'a9f8028fd74528c2024781ea1fdefeee', \
|
||||
'2.6.5' : 'b67356f027e5c2747823b0422c3b0ec2', \
|
||||
'2.6.6' : '6b470dcdce04c221ea42d8500b03c49b', \
|
||||
'2.7.0' : '95f29dd0c067577f11972ff90dfc7d12', \
|
||||
'2.7.1' : '4eac6a462ec84dfe0cec96c82421b8e8', \
|
||||
'2.7.2' : 'cfa0b4dd90a81c25d3302e8d97bfeaea', \
|
||||
'2.7.3' : 'f00cc82edfefe6bb3df934911dbe32fb', \
|
||||
'2.7.4' : 'f858e0b6aed173748fc85b6bc8a9dcb3', \
|
||||
'2.7.5' : '2aca1986d6c1ca3ba7e9eb51b1102792', \
|
||||
'2.8.0' : '489b23daba70da78cf0506cbc31689c6', \
|
||||
'2.7.6' : 'fb8c0ec10f97a9353eb123a5c4c35aa6', \
|
||||
'2.8.1' : '6bfe72ebdae63dc38a9ca27d9b0e08f8', \
|
||||
'2.8.2' : '599092b6a0aa6fff992612537ad98994', \
|
||||
}
|
||||
|
||||
# parse and process arguments
|
||||
|
||||
@ -59,10 +59,14 @@ olddir = os.path.abspath('.')
|
||||
os.chdir(os.path.dirname(args.package))
|
||||
|
||||
# remove any wheel files left over from previous calls
|
||||
print("Purging existing wheels...")
|
||||
for wheel in glob.glob('lammps-*.whl'):
|
||||
print("deleting " + wheel)
|
||||
os.remove(wheel)
|
||||
if os.path.isdir(os.path.join(olddir,"build")):
|
||||
print("Cleaning old build directory")
|
||||
shutil.rmtree(os.path.join(olddir,"build"))
|
||||
|
||||
#print("Purging existing wheels...")
|
||||
#for wheel in glob.glob('lammps-*.whl'):
|
||||
# print("deleting " + wheel)
|
||||
# os.remove(wheel)
|
||||
|
||||
# copy shared object to the current folder so that
|
||||
# it will show up in the installation at the expected location
|
||||
|
||||
@ -814,7 +814,8 @@ class lammps(object):
|
||||
|
||||
# set length of vector for items that are not a scalar
|
||||
vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
|
||||
'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3 }
|
||||
'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3,
|
||||
'special_lj':4, 'special_coul':4 }
|
||||
if name in vec_dict:
|
||||
veclen = vec_dict[name]
|
||||
elif name == 'respa_dt':
|
||||
|
||||
@ -81,6 +81,8 @@ void Ndx2Group::command(int narg, char **arg)
|
||||
if (narg < 1) error->all(FLERR,"Illegal ndx2group command");
|
||||
if (atom->tag_enable == 0)
|
||||
error->all(FLERR,"Must have atom IDs for ndx2group command");
|
||||
if (atom->map_style == Atom::MAP_NONE)
|
||||
error->all(FLERR,"Must have an atom map for ndx2group command");
|
||||
if (comm->me == 0) {
|
||||
fp = fopen(arg[0], "r");
|
||||
if (fp == nullptr)
|
||||
@ -153,11 +155,12 @@ void Ndx2Group::command(int narg, char **arg)
|
||||
MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world);
|
||||
|
||||
// read tags for atoms in group and broadcast
|
||||
std::vector<tagint> tags = read_section(fp,name);
|
||||
std::vector<tagint> tags = read_section(fp,next);
|
||||
num = tags.size();
|
||||
MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
|
||||
MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world);
|
||||
create(name,tags);
|
||||
name = next;
|
||||
}
|
||||
} else {
|
||||
MPI_Bcast(&len,1,MPI_INT,0,world);
|
||||
|
||||
@ -46,6 +46,7 @@ void FixEfieldTIP4P::init()
|
||||
|
||||
if (atom->tag_enable == 0) error->all(FLERR, "Fix efield/tip4p requires atom IDs");
|
||||
if (!atom->q_flag) error->all(FLERR, "Fix efield/tip4p requires atom attribute q");
|
||||
if (!force->pair) error->all(FLERR, "A TIP4P pair style must be defined fix efield/tip4p");
|
||||
|
||||
int itmp;
|
||||
double *p_qdist = (double *) force->pair->extract("qdist", itmp);
|
||||
@ -60,13 +61,12 @@ void FixEfieldTIP4P::init()
|
||||
int typeA = *p_typeA;
|
||||
int typeB = *p_typeB;
|
||||
|
||||
if (force->angle == nullptr || force->bond == nullptr || force->angle->setflag == nullptr ||
|
||||
force->bond->setflag == nullptr)
|
||||
error->all(FLERR, "Bond and angle potentials must be defined for compute {}", style);
|
||||
if (!force->angle || !force->bond || !force->angle->setflag || !force->bond->setflag)
|
||||
error->all(FLERR, "Bond and angle potentials must be defined for fix efield/tip4p");
|
||||
if ((typeA < 1) || (typeA > atom->nangletypes) || (force->angle->setflag[typeA] == 0))
|
||||
error->all(FLERR, "Bad TIP4P angle type for compute {}", style);
|
||||
error->all(FLERR, "Bad TIP4P angle type for fix efield/tip4p");
|
||||
if ((typeB < 1) || (typeB > atom->nbondtypes) || (force->bond->setflag[typeB] == 0))
|
||||
error->all(FLERR, "Bad TIP4P bond type for PPPM/TIP4P");
|
||||
error->all(FLERR, "Bad TIP4P bond type for fix efield/tip4p");
|
||||
|
||||
// determine alpha parameter
|
||||
|
||||
|
||||
@ -678,7 +678,7 @@ void FixPour::pre_exchange()
|
||||
int ninserted_atoms = nnear - nprevious;
|
||||
int ninserted_mols = ninserted_atoms / natom;
|
||||
ninserted += ninserted_mols;
|
||||
if (ninserted_mols < nnew && me == 0) error->warning(FLERR, "Less insertions than requested");
|
||||
if (ninserted_mols < nnew && me == 0) error->warning(FLERR, "Fewer insertions than requested");
|
||||
|
||||
// reset global natoms,nbonds,etc
|
||||
// increment maxtag_all and maxmol_all if necessary
|
||||
|
||||
@ -26,6 +26,7 @@
|
||||
#include "input.h"
|
||||
#include "memory.h"
|
||||
#include "modify.h"
|
||||
#include "pair.h"
|
||||
#include "region.h"
|
||||
#include "respa.h"
|
||||
#include "update.h"
|
||||
@ -145,6 +146,13 @@ void FixEfield::init()
|
||||
if (atom->mu_flag && atom->torque_flag) muflag = 1;
|
||||
if (!qflag && !muflag) error->all(FLERR, "Fix {} requires atom attribute q or mu", style);
|
||||
|
||||
// warn if TIP4P pair style is used with plain fix efield
|
||||
if ((strcmp(style, "efield") == 0) && (comm->me == 0)) {
|
||||
int itmp;
|
||||
if (force->pair && force->pair->extract("qdist", itmp))
|
||||
error->warning(FLERR, "Fix efield produces incorrect forces when applied to TIP4P atoms");
|
||||
}
|
||||
|
||||
// check variables
|
||||
|
||||
if (xstr) {
|
||||
|
||||
@ -36,11 +36,11 @@ class Improper : protected Pointers {
|
||||
// CENTROID_SAME = same as two-body stress
|
||||
// CENTROID_AVAIL = different and implemented
|
||||
// CENTROID_NOTAVAIL = different, not yet implemented
|
||||
|
||||
|
||||
int symmatoms[4]; // symmetry atom(s) of improper style
|
||||
// value of 0: interchangable atoms
|
||||
// value of 1: central atom
|
||||
// values >1: additional atoms of symmetry
|
||||
// values >1: additional atoms of symmetry
|
||||
|
||||
// KOKKOS host/device flag and data masks
|
||||
|
||||
|
||||
@ -1232,6 +1232,8 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name)
|
||||
if (strcmp(name,"nghost") == 0) return LAMMPS_INT;
|
||||
if (strcmp(name,"nmax") == 0) return LAMMPS_INT;
|
||||
if (strcmp(name,"ntypes") == 0) return LAMMPS_INT;
|
||||
if (strcmp(name,"special_lj") == 0) return LAMMPS_DOUBLE;
|
||||
if (strcmp(name,"special_coul") == 0) return LAMMPS_DOUBLE;
|
||||
|
||||
if (strcmp(name,"q_flag") == 0) return LAMMPS_INT;
|
||||
|
||||
@ -1470,6 +1472,14 @@ report the "native" data type. The following tables are provided:
|
||||
- int
|
||||
- 1
|
||||
- maximum of nlocal+nghost across all MPI ranks (for per-atom data array size).
|
||||
* - special_lj
|
||||
- double
|
||||
- 4
|
||||
- special :doc:`pair weighting factors <special_bonds>` for LJ interactions (first element is always 1.0)
|
||||
* - special_coul
|
||||
- double
|
||||
- 4
|
||||
- special :doc:`pair weighting factors <special_bonds>` for Coulomb interactions (first element is always 1.0)
|
||||
* - q_flag
|
||||
- int
|
||||
- 1
|
||||
@ -1625,6 +1635,8 @@ void *lammps_extract_global(void *handle, const char *name)
|
||||
if (strcmp(name,"nlocal") == 0) return (void *) &lmp->atom->nlocal;
|
||||
if (strcmp(name,"nghost") == 0) return (void *) &lmp->atom->nghost;
|
||||
if (strcmp(name,"nmax") == 0) return (void *) &lmp->atom->nmax;
|
||||
if (strcmp(name,"special_lj") == 0) return (void *) lmp->force->special_lj;
|
||||
if (strcmp(name,"special_coul") == 0) return (void *) lmp->force->special_coul;
|
||||
|
||||
if (strcmp(name,"q_flag") == 0) return (void *) &lmp->atom->q_flag;
|
||||
|
||||
|
||||
@ -465,7 +465,7 @@ void PairLJCutCoulCut::born_matrix(int i, int j, int itype, int jtype, double rs
|
||||
double factor_coul, double factor_lj, double &dupair,
|
||||
double &du2pair)
|
||||
{
|
||||
double rinv, r2inv, r3inv, r6inv, du, du2;
|
||||
double rinv, r2inv, r3inv, r6inv;
|
||||
double du_lj, du2_lj, du_coul, du2_coul;
|
||||
|
||||
double *q = atom->q;
|
||||
|
||||
@ -44,7 +44,7 @@ From: library/almalinux:9
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.8.1
|
||||
version=2.8.2
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
|
||||
@ -37,7 +37,7 @@ From: library/centos:7
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.8.1
|
||||
version=2.8.2
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
|
||||
@ -42,7 +42,7 @@ From: centos:8
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.8.1
|
||||
version=2.8.2
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
|
||||
@ -49,7 +49,7 @@ From: fedora:35
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.8.1
|
||||
version=2.8.2
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
|
||||
@ -49,7 +49,7 @@ From: fedora:36
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.8.1
|
||||
version=2.8.2
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
|
||||
@ -43,7 +43,7 @@ From: rockylinux/rockylinux:8
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.8.1
|
||||
version=2.8.2
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
|
||||
@ -107,7 +107,7 @@ From: ubuntu:18.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -136,7 +136,7 @@ From: ubuntu:18.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -175,7 +175,7 @@ From: ubuntu:18.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -108,7 +108,7 @@ From: ubuntu:18.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -107,7 +107,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu18.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -103,7 +103,7 @@ From: ubuntu:20.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -123,7 +123,7 @@ From: ubuntu:20.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -161,7 +161,7 @@ From: ubuntu:20.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -101,7 +101,7 @@ From: ubuntu:20.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -103,7 +103,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -140,7 +140,7 @@ From: ubuntu:20.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -103,7 +103,7 @@ From: ubuntu:22.04
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.8.1
|
||||
export PLUMED_PKG_VERSION=2.8.2
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
|
||||
@ -297,6 +297,7 @@ TEST_F(LibraryProperties, global)
|
||||
|
||||
std::string input = path_join(INPUT_DIR, "in.fourmol");
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lammps_command(lmp, "special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0");
|
||||
lammps_file(lmp, input.c_str());
|
||||
lammps_command(lmp, "run 2 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
@ -321,6 +322,26 @@ TEST_F(LibraryProperties, global)
|
||||
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
|
||||
double *d_ptr = (double *)lammps_extract_global(lmp, "dt");
|
||||
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
|
||||
|
||||
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_lj"), LAMMPS_DOUBLE);
|
||||
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_coul"), LAMMPS_DOUBLE);
|
||||
double *special_lj = (double *)lammps_extract_global(lmp, "special_lj");
|
||||
double *special_coul= (double *)lammps_extract_global(lmp, "special_coul");
|
||||
EXPECT_DOUBLE_EQ(special_lj[0], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_lj[1], 0.0);
|
||||
EXPECT_DOUBLE_EQ(special_lj[2], 0.5);
|
||||
EXPECT_DOUBLE_EQ(special_lj[3], 0.8);
|
||||
EXPECT_DOUBLE_EQ(special_coul[0], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_coul[1], 0.1);
|
||||
EXPECT_DOUBLE_EQ(special_coul[2], 0.5);
|
||||
EXPECT_DOUBLE_EQ(special_coul[3], 1.0);
|
||||
lammps_command(lmp, "special_bonds lj/coul 1.0 1.0 1.0");
|
||||
EXPECT_DOUBLE_EQ(special_lj[1], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_lj[2], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_lj[3], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_coul[1], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_coul[2], 1.0);
|
||||
EXPECT_DOUBLE_EQ(special_coul[3], 1.0);
|
||||
};
|
||||
|
||||
TEST_F(LibraryProperties, neighlist)
|
||||
|
||||
@ -536,6 +536,7 @@ create_atoms 1 single &
|
||||
def test_extract_global(self):
|
||||
self.lmp.command("region box block -1 1 -2 2 -3 3")
|
||||
self.lmp.command("create_box 1 box")
|
||||
self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0")
|
||||
self.assertEqual(self.lmp.extract_global("units"), "lj")
|
||||
self.assertEqual(self.lmp.extract_global("ntimestep"), 0)
|
||||
self.assertEqual(self.lmp.extract_global("dt"), 0.005)
|
||||
@ -552,10 +553,15 @@ create_atoms 1 single &
|
||||
self.assertEqual(self.lmp.extract_global("subhi"), [1.0, 2.0, 3.0])
|
||||
self.assertEqual(self.lmp.extract_global("periodicity"), [1,1,1])
|
||||
self.assertEqual(self.lmp.extract_global("triclinic"), 0)
|
||||
self.assertEqual(self.lmp.extract_global("special_lj"), [1.0, 0.0, 0.5, 0.8])
|
||||
self.assertEqual(self.lmp.extract_global("special_coul"), [1.0, 0.1, 0.5, 1.0])
|
||||
self.assertEqual(self.lmp.extract_global("sublo_lambda"), None)
|
||||
self.assertEqual(self.lmp.extract_global("subhi_lambda"), None)
|
||||
self.assertEqual(self.lmp.extract_global("respa_levels"), None)
|
||||
self.assertEqual(self.lmp.extract_global("respa_dt"), None)
|
||||
self.lmp.command("special_bonds lj/coul 0.0 1.0 1.0")
|
||||
self.assertEqual(self.lmp.extract_global("special_lj"), [1.0, 0.0, 1.0, 1.0])
|
||||
self.assertEqual(self.lmp.extract_global("special_coul"), [1.0, 0.0, 1.0, 1.0])
|
||||
|
||||
# set and initialize r-RESPA
|
||||
self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3")
|
||||
|
||||
Reference in New Issue
Block a user