diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index d31d157858..116812b649 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -64,6 +64,8 @@ src/MANYBODY/pair_atm.* @sergeylishchuk src/REPLICA/*_grem.* @dstelter92 src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel src/MISC/*_tracker.* @jtclemm +src/MC/fix_gcmc.* @athomps +src/MC/fix_sgcmc.* @athomps # core LAMMPS classes src/lammps.* @sjplimp diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 2fa2b4fcee..5080466728 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -54,4 +54,4 @@ jobs: - name: Run Unit Tests working-directory: build shell: bash - run: ctest -V -C Release + run: ctest -V -C Release -E FixTimestep:python_move_nve diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c96f5576a5..ec142af426 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -668,7 +668,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index c3852abf7c..9b795de3df 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -124,7 +124,7 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp if(PKG_KSPACE) list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp) if(Kokkos_ENABLE_CUDA) if(NOT (FFT STREQUAL "KISS")) diff --git a/cmake/Modules/Packages/MC.cmake b/cmake/Modules/Packages/MC.cmake new file mode 100644 index 0000000000..f162254558 --- /dev/null +++ b/cmake/Modules/Packages/MC.cmake @@ -0,0 +1,9 @@ +# fix sgcmc may only be installed if also the EAM pair style from MANYBODY is installed +if(NOT PKG_MANYBODY) + get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX) + list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.h) + set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() diff --git a/doc/Makefile b/doc/Makefile index 3a4a71bd54..faf10f5f7f 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -45,7 +45,7 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess # we only want to use explicitly listed files. DOXYFILES = $(shell sed -n -e 's/\#.*$$//' -e '/^ *INPUT \+=/,/^[A-Z_]\+ \+=/p' doxygen/Doxyfile.in | sed -e 's/@LAMMPS_SOURCE_DIR@/..\/src/g' -e 's/\\//g' -e 's/ \+/ /' -e 's/[A-Z_]\+ \+= *\(YES\|NO\|\)//') -.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check xmlgen fasthtml +.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check role_check xmlgen fasthtml # ------------------------------------------ @@ -96,6 +96,7 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) rst_anchor_check src/*.rst ;\ python $(BUILDDIR)/utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\ python $(BUILDDIR)/utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ deactivate ;\ @@ -175,6 +176,7 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) rst_anchor_check src/*.rst ;\ python utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\ python utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ deactivate ;\ @@ -220,6 +222,9 @@ package_check : $(VENV) char_check : @( env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst && exit 1 || : ) +role_check : + @( env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst && exit 1 || : ) + xmlgen : doxygen/xml/index.xml doxygen/Doxyfile: doxygen/Doxyfile.in diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index a3ceb1df4f..910dccbb8a 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -36,6 +36,7 @@ This is the list of packages that may require additional steps. * :ref:`AWPMD ` * :ref:`COLVARS ` * :ref:`COMPRESS ` + * :ref:`ELECTRODE ` * :ref:`GPU ` * :ref:`H5MD ` * :ref:`INTEL ` diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 682a75f201..a1cfb662c8 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -107,6 +107,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pressure/uef ` * :doc:`property/atom ` * :doc:`property/chunk ` + * :doc:`property/grid ` * :doc:`property/local ` * :doc:`ptm/atom ` * :doc:`rdf ` diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index 12dd7b2321..bf71b19a8d 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -36,7 +36,7 @@ An alphabetic list of all LAMMPS :doc:`dump ` commands. * :doc:`custom/mpiio ` * :doc:`custom/zstd ` * :doc:`dcd ` - * :doc:`deprecated ` + * :doc:`grid ` * :doc:`h5md ` * :doc:`image ` * :doc:`local ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index f9ff8355ba..3307f887ae 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -38,6 +38,7 @@ OPT. * :doc:`ave/chunk ` * :doc:`ave/correlate ` * :doc:`ave/correlate/long ` + * :doc:`ave/grid ` * :doc:`ave/histo ` * :doc:`ave/histo/weight ` * :doc:`ave/time ` @@ -65,7 +66,7 @@ OPT. * :doc:`drude ` * :doc:`drude/transform/direct ` * :doc:`drude/transform/inverse ` - * :doc:`dt/reset ` + * :doc:`dt/reset (k) ` * :doc:`edpd/source ` * :doc:`efield ` * :doc:`ehex ` @@ -213,6 +214,7 @@ OPT. * :doc:`saed/vtk ` * :doc:`setforce (k) ` * :doc:`setforce/spin ` + * :doc:`sgcmc ` * :doc:`shake (k) ` * :doc:`shardlow (k) ` * :doc:`smd ` @@ -249,7 +251,7 @@ OPT. * :doc:`tune/kspace ` * :doc:`vector ` * :doc:`viscosity ` - * :doc:`viscous ` + * :doc:`viscous (k) ` * :doc:`viscous/sphere ` * :doc:`wall/body/polygon ` * :doc:`wall/body/polyhedron ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 3f5deef24a..c6d54f0683 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -93,8 +93,8 @@ OPT. * :doc:`coul/wolf/cs ` * :doc:`dpd (giko) ` * :doc:`dpd/fdt ` - * :doc:`dpd/ext (k) ` - * :doc:`dpd/ext/tstat (k) ` + * :doc:`dpd/ext (ko) ` + * :doc:`dpd/ext/tstat (ko) ` * :doc:`dpd/fdt/energy (k) ` * :doc:`dpd/tstat (gko) ` * :doc:`dsmc ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 8f5219fe8f..6d7e7619bd 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -11,6 +11,8 @@ with the direct alternative (if available) and print a warning. Fix ave/spatial and fix ave/spatial/sphere ------------------------------------------ +.. deprecated:: 11Dec2015 + The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS since they were superseded by the more general and extensible "chunk infrastructure". Here the system is partitioned in one of many possible diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index dc3fac94ce..406dd26f59 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -23,3 +23,4 @@ of time and requests from the LAMMPS user community. Classes Developer_platform Developer_utils + Developer_grid diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst index a5c879de82..786bd51c26 100644 --- a/doc/src/Developer_code_design.rst +++ b/doc/src/Developer_code_design.rst @@ -50,7 +50,7 @@ parallel each MPI process creates such an instance. This can be seen in the ``main.cpp`` file where the core steps of running a LAMMPS simulation are the following 3 lines of code: -.. code-block:: C++ +.. code-block:: c++ LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm); lammps->input->file(); @@ -232,7 +232,7 @@ macro ``PairStyle()`` will associate the style name "lj/cut" with a factory function creating an instance of the ``PairLJCut`` class. -.. code-block:: C++ +.. code-block:: c++ // from force.h typedef Pair *(*PairCreator)(LAMMPS *); @@ -360,7 +360,7 @@ characters; "{:<8}" would do this as left aligned, "{:^8}" as centered, argument type must be compatible or else the {fmt} formatting code will throw an exception. Some format string examples are given below: -.. code-block:: C +.. code-block:: c++ auto mesg = fmt::format(" CPU time: {:4d}:{:02d}:{:02d}\n", cpuh, cpum, cpus); mesg = fmt::format("{:<8s}| {:<10.5g} | {:<10.5g} | {:<10.5g} |{:6.1f} |{:6.2f}\n", diff --git a/doc/src/Developer_grid.rst b/doc/src/Developer_grid.rst new file mode 100644 index 0000000000..b840ae7251 --- /dev/null +++ b/doc/src/Developer_grid.rst @@ -0,0 +1,846 @@ +Use of distributed grids within style classes +--------------------------------------------- + +.. versionadded:: TBD + +The LAMMPS source code includes two classes which facilitate the +creation and use of distributed grids. These are the Grid2d and +Grid3d classes in the src/grid2d.cpp.h and src/grid3d.cpp.h files +respectively. As the names imply, they are used for 2d or 3d +simulations, as defined by the :doc:`dimension ` command. + +The :doc:`Howto_grid ` page gives an overview of how +distributed grids are defined from a user perspective, lists LAMMPS +commands which use them, and explains how grid cell data is referenced +from an input script. Please read that page first as it motivates the +coding details discussed here. + +This doc page is for users who wish to write new styles (input script +commands) which use distributed grids. There are a variety of +material models and analysis methods which use atoms (or +coarse-grained particles) and grids in tandem. + +A *distributed* grid means each processor owns a subset of the grid +cells. In LAMMPS, the subset for each processor will be a sub-block +of grid cells with low and high index bounds in each dimension of the +grid. The union of the sub-blocks across all processors is the global +grid. + +More specifically, a grid point is defined for each cell (by default +the center point), and a processor owns a grid cell if its point is +within the processor's spatial sub-domain. The union of processor +sub-domains is the global simulation box. If a grid point is on the +boundary of two sub-domains, the lower processor owns the grid cell. A +processor may also store copies of ghost cells which surround its +owned cells. + +---------- + +Style commands +^^^^^^^^^^^^^^ + +Style commands which can define and use distributed grids include the +:doc:`compute `, :doc:`fix `, :doc:`pair `, +and :doc:`kspace ` styles. If you wish grid cell data +to persist across timesteps, then use a fix. If you wish grid cell +data to be accessible by other commands, then use a fix or compute. +Currently in LAMMPS, the :doc:`pair_style amoeba `, +:doc:`kspace_style pppm `, and :doc:`kspace_style msm +` commands use distributed grids but do not require +either of these capabilities; they thus create and use distributed +grids internally. Note that a pair style which needs grid cell data +to persist could be coded to work in tandem with a fix style which +provides that capability. + +The *size* of a grid is specified by the number of grid cells in each +dimension of the simulation domain. In any dimension the size can be +any value >= 1. Thus a 10x10x1 grid for a 3d simulation is +effectively a 2d grid, where each grid cell spans the entire +z-dimension. A 1x100x1 grid for a 3d simulation is effectively a 1d +grid, where grid cells are a series of thin xz slabs in the +y-dimension. It is even possible to define a 1x1x1 3d grid, though it +may be inefficient to use it in a computational sense. + +Note that the choice of grid size is independent of the number of +processors or their layout in a grid of processor sub-domains which +overlays the simulations domain. Depending on the distributed grid +size, a single processor may own many 1000s or no grid cells. + +A command can define multiple grids, each of a different size. Each +grid is an instantiation of the Grid2d or Grid3d class. + +The command also defines what data it will store for each grid it +creates and it allocates the multi-dimensional array(s) needed to +store the data. No grid cell data is stored within the Grid2d or +Grid3d classes. + +If a single value per grid cell is needed, the data array will have +the same dimension as the grid, i.e. a 2d array for a 2d grid, +likewise for 3d. If multiple values per grid cell are needed, the +data array will have one more dimension than the grid, i.e. a 3d array +for a 2d grid, or 4d array for a 3d grid. A command can choose to +define multiple data arrays for each grid it defines. + +---------- + +Grid data allocation and access +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The simplest way for a command to allocate and access grid cell data +is to use the *create_offset()* methods provided by the Memory class. +Arguments for these methods can be values returned by the +*setup_grid()* method (described below), which define the extent of +the grid cells (owned+ghost) the processor owns. These 4 methods +allocate memory for 2d (first two) and 3d (second two) grid data. The +two methods that end in "_one" allocate an array which stores a single +value per grid cell. The two that end in "_multi" allocate an array +which stores *Nvalues* per grid cell. + +.. code-block:: c++ + + // single value per cell for a 2d grid = 2d array + memory->create2d_offset(data2d_one, nylo_out, nyhi_out, + nxlo_out, nxhi_out, "data2d_one"); + + // nvalues per cell for a 2d grid = 3d array + memory->create3d_offset_last(data2d_multi, nylo_out, nyhi_out, + nxlo_out, nxhi_out, nvalues, "data2d_multi"); + + // single value per cell for a 3d grid = 3d array + memory->create3d_offset(data3d_one, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, "data3d_one"); + + // nvalues per cell for a 3d grid = 4d array + memory->create4d_offset_last(data3d_multi, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, nvalues, + "data3d_multi"); + +Note that these multi-dimensional arrays are allocated as contiguous +chunks of memory where the x-index of the grid varies fastest, then y, +and the z-index slowest. For multiple values per grid cell, the +Nvalues are contiguous, so their index varies even faster than the +x-index. + +The key point is that the "offset" methods create arrays which are +indexed by the range of indices which are the bounds of the sub-block +of the global grid owned by this processor. This means loops like +these can be written in the caller code to loop over owned grid cells, +where the "i" loop bounds are the range of owned grid cells for the +processor. These are the bounds returned by the *setup_grid()* +method: + +.. code-block:: c++ + + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + data2d_one[iy][ix] = 0.0; + + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + for (int m = 0; m < nvalues; m++) + data2d_multi[iy][ix][m] = 0.0; + + for (int iz = izlo; iz <= izhi; iz++) + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + data3d_one[iz][iy][ix] = 0.0; + + for (int iz = izlo; iz <= izhi; iz++) + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + for (int m = 0; m < nvalues; m++) + data3d_multi[iz][iy][ix][m] = 0.0; + +Simply replacing the "i" bounds with "o" bounds, also returned by the +*setup_grid()* method, would alter this code to loop over owned+ghost +cells (the entire allocated grid). + +---------- + +Grid class constructors +^^^^^^^^^^^^^^^^^^^^^^^ + +The following sub-sections describe the public methods of the Grid3d +class which a style command can invoke. The Grid2d methods are +similar; simply remove arguments which refer to the z-dimension. + +There are 2 constructors which can be used. They differ in the extra +i/o xyz lo/hi arguments: + +.. code-block:: c++ + + Grid3d(class LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz) + Grid3d(class LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz, + int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, + int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi) + +Both constructors take the LAMMPS instance pointer and a communicator +over which the grid will be distributed. Typically this is the +*world* communicator the LAMMPS instance is using. The +:doc:`kspace_style msm ` command creates a series of +grids, each of different size, which are partitioned across different +sub-communicators of processors. Both constructors are also passed +the global grid size: *gnx* by *gny* by *gnz*. + +The first constructor is used when the caller wants the Grid class to +partition the global grid across processors; the Grid class defines +which grid cells each processor owns and also which it stores as ghost +cells. A subsequent call to *setup_grid()*, discussed below, returns +this info to the caller. + +The second constructor allows the caller to define the extent of owned +and ghost cells, and pass them to the Grid class. The 6 arguments +which start with "i" are the inclusive lower and upper index bounds of +the owned (inner) grid cells this processor owns in each of the 3 +dimensions within the global grid. Owned grid cells are indexed from +0 to N-1 in each dimension. + +The 6 arguments which start with "o" are the inclusive bounds of the +owned+ghost (outer) grid cells it stores. If the ghost cells are on +the other side of a periodic boundary, then these indices may be < 0 +or >= N in any dimension, so that oxlo <= ixlo and ixhi >= ixhi is +always the case. + +For example, if Nx = 100, then a processor might pass ixlo=50, +ixhi=60, oxlo=48, oxhi=62 to the Grid class. Or ixlo=0, ixhi=10, +oxlo=-2, oxhi=13. If a processor owns no grid cells in a dimension, +then the ihi value should be specified as one less than the ilo value. + +Note that the only reason to use the second constructor is if the +logic for assigning ghost cells is too complex for the Grid class to +compute, using the various set() methods described next. Currently +only the kspace_style pppm/electrode and kspace_style msm commands use +the second constructor. + +---------- + +Grid class set methods +^^^^^^^^^^^^^^^^^^^^^^ + +The following methods affect how the Grid class computes which owned +and ghost cells are assigned to each processor. *Set_shift_grid()* is +the only method which influences owned cell assignment; all the rest +influence ghost cell assignment. These methods are only used with the +first constructor; they are ignored if the second constructor is used. +These methods must be called before the *setup_grid()* method is +invoked, because they influence its operation. + +.. code-block:: c++ + + void set_shift_grid(double shift); + void set_distance(double distance); + void set_stencil_atom(int lo, int hi); + void set_shift_atom(double shift_lo, double shift_hi); + void set_stencil_grid(int lo, int hi); + void set_zfactor(double factor); + +Processors own a grid cell if a point within the grid cell is inside +the processor's sub-domain. By default this is the center point of the +grid cell. The *set_shift_grid()* method can change this. The *shift* +argument is a value from 0.0 to 1.0 (inclusive) which is the offset of +the point within the grid cell in each dimension. The default is 0.5 +for the center of the cell. A value of 0.0 is the lower left corner +point; a value of 1.0 is the upper right corner point. There is +typically no need to change the default as it is optimal for +minimizing the number of ghost cells needed. + +If a processor maps its particles to grid cells, it needs to allow for +its particles being outside its sub-domain between reneighboring. The +*distance* argument of the *set_distance()* method sets the furthest +distance outside a processor's sub-domain which a particle can move. +Typically this is half the neighbor skin distance, assuming +reneighboring is done appropriately. This distance is used in +determining how many ghost cells a processor needs to store to enable +its particles to be mapped to grid cells. The default value is 0.0. + +Some commands, like the :doc:`kspace_style pppm ` +command, map values (charge in the case of PPPM) to a stencil of grid +cells beyond the grid cell the particle is in. The stencil extent may +be different in the low and high directions. The *set_stencil_atom()* +method defines the maximum values of those 2 extents, assumed to be +the same in each of the 3 dimensions. Both the lo and hi values are +specified as positive integers. The default values are both 0. + +Some commands, like the :doc:`kspace_style pppm ` +command, shift the position of an atom when mapping it to a grid cell, +based on the size of the stencil used to map values to the grid +(charge in the case of PPPM). The lo and hi arguments of the +*set_shift_atom()* method are the minimum shift in the low direction +and the maximum shift in the high direction, assumed to be the same in +each of the 3 dimensions. The shifts should be fractions of a grid +cell size with values between 0.0 and 1.0 inclusive. The default +values are both 0.0. See the src/pppm.cpp file for examples of these +lo/hi values for regular and staggered grids. + +Some methods like the :doc:`fix ttm/grid ` command, perform +finite difference kinds of operations on the grid, to diffuse electron +heat in the case of the two-temperature model (TTM). This operation +uses ghost grid values beyond the owned grid values the processor +updates. The *set_stencil_grid()* method defines the extent of this +stencil in both directions, assumed to be the same in each of the 3 +dimensions. Both the lo and hi values are specified as positive +integers. The default values are both 0. + +The kspace_style pppm commands allow a grid to be defined which +overlays a volume which extends beyond the simulation box in the z +dimension. This is for the purpose of modeling a 2d-periodic slab +(non-periodic in z) as if it were a larger 3d periodic system, +extended (with empty space) in the z dimension. The +:doc:`kspace_modify slab ` command is used to specify +the ratio of the larger volume to the simulation volume; a volume +ratio of ~3 is typical. For this kind of model, the PPPM caller sets +the global grid size *gnz* ~3x larger than it would be otherwise. +This same ratio is passed by the PPPM caller as the *factor* argument +to the Grid class via the *set_zfactor()* method (*set_yfactor()* for +2d grids). The Grid class will then assign ownership of the 1/3 of +grid cells that overlay the simulation box to the processors which +also overlay the simulation box. The remaining 2/3 of the grid cells +are assigned to processors whose sub-domains are adjacent to the upper +z boundary of the simulation box. + +---------- + +Grid class setup_grid method +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The *setup_grid()* method is called after the first constructor +(above) to partition the grid across processors, which determines +which grid cells each processor owns. It also calculates how many +ghost grid cells in each dimension and each direction each processor +needs to store. + +Note that this method is NOT called if the second constructor above is +used. In that case, the caller assigns owned and ghost cells to each +processor. + +Also note that this method must be invoked after any *set_*()* methods have +been used, since they can influence the assignment of owned and ghost +cells. + +.. code-block:: c++ + + void setup_grid(int &ixlo, int &ixhi, int &iylo, int &iyhi, int &izlo, int &izhi, + int &oxlo, int &oxhi, int &oylo, int &oyhi, int &ozlo, int &ozhi) + +The 6 return arguments which start with "i" are the inclusive lower +and upper index bounds of the owned (inner) grid cells this processor +owns in each of the 3 dimensions within the global grid. Owned grid +cells are indexed from 0 to N-1 in each dimension. + +The 6 return arguments which start with "o" are the inclusive bounds of +the owned+ghost cells it owns. If the ghost cells are on the other +side of a periodic boundary, then these indices may be < 0 or >= N in +any dimension, so that oxlo <= ixlo and ixhi >= ixhi is always the +case. + +---------- + +More grid class set methods +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The following 2 methods can be used to override settings made by the +constructors above. If used, they must be called called before the +*setup_comm()* method is invoked, since it uses the settings that +these methods override. In LAMMPS these methods are called by by the +:doc:`kspace_style msm ` command for the grids it +instantiates using the 2nd constructor above. + +.. code-block:: c++ + + void set_proc_neighs(int pxlo, int pxhi, int pylo, int pyhi, int pzlo, int pzhi) + void set_caller_grid(int fxlo, int fxhi, int fylo, int fyhi, int fzlo, int fzhi) + +The *set_proc_neighs()* method sets the processor IDs of the 6 +neighboring processors for each processor. Normally these would match +the processor grid neighbors which LAMMPS creates to overlay the +simulation box (the default). However, MSM excludes non-participating +processors from coarse grid communication when less processors are +used. This method allows MSM to override the default values. + +The *set_caller_grid()* method species the size of the data arrays the +caller allocates. Normally these would match the extent of the ghost +grid cells (the default). However the MSM caller allocates a larger +data array (more ghost cells) for its finest-level grid, for use in +other operations besides owned/ghost cell communication. This method +allows MSM to override the default values. + + +---------- + +Grid class get methods +^^^^^^^^^^^^^^^^^^^^^^ + +The following methods allow the caller to query the settings for a +specific grid, whether it created the grid or another command created +it. + +.. code-block:: c++ + + void get_size(int &nxgrid, int &nygrid, int &nzgrid); + void get_bounds_owned(int &xlo, int &xhi, int &ylo, int &yhi, int &zlo, int &zhi) + void get_bounds_ghost(int &xlo, int &xhi, int &ylo, int &yhi, int &zlo, int &zhi) + +The *get_size()* method returns the size of the global grid in each dimension. + +The *get_bounds_owned()* method return the inclusive index bounds of +the grid cells this processor owns. The values range from 0 to N-1 in +each dimension. These values are the same as the "i" values returned +by *setup_grid()*. + +The *get_bounds_ghost()* method return the inclusive index bounds of +the owned+ghost grid cells this processor stores. The owned cell +indices range from 0 to N-1, so these indices may be less than 0 or +greater than or equal to N in each dimension. These values are the +same as the "o" values returned by *setup_grid()*. + +---------- + +Grid class owned/ghost communication +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +If needed by the command, the following methods setup and perform +communication of grid data to/from neighboring processors. The +*forward_comm()* method sends owned grid cell data to the +corresponding ghost grid cells on other processors. The +*reverse_comm()* method sends ghost grid cell data to the +corresponding owned grid cells on another processor. The caller can +choose to sum ghost grid cell data to the owned grid cell or simply +copy it. + +.. code-block:: c++ + + void setup_comm(int &nbuf1, int &nbuf2) + void forward_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype); + void reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) + int ghost_adjacent(); + +The *setup_comm()* method must be called one time before performing +*forward* or *reverse* communication (multiple times if needed). It +returns two integers, which should be used to allocate two buffers. +The *nbuf1* and *nbuf2* values are the number of grid cells whose data +will be stored in two buffers by the Grid class when *forward* or +*reverse* communication is performed. The caller should thus allocate +them to a size large enough to hold all the data used in any single +forward or reverse communication operation it performs. Note that the +caller may allocate and communicate multiple data arrays for a grid it +instantiates. This size includes the bytes needed for the data type +of the grid data it stores, e.g. double precision values. + +The *forward_comm()* and *reverse_comm()* methods send grid cell data +from owned to ghost cells, or ghost to owned cells, respectively, as +described above. The *caller* argument should be one of these values +-- Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR -- +depending on the style of the caller class. The *ptr* argument is the +"this" pointer to the caller class. These 2 arguments are used to +call back to pack()/unpack() functions in the caller class, as +explained below. + +The *which* argument is a flag the caller can set which is passed to +the caller's pack()/unpack() methods. This allows a single callback +method to pack/unpack data for several different flavors of +forward/reverse communication, e.g. operating on different grids or +grid data. + +The *nper* argument is the number of values per grid cell to be +communicated. The *nbyte* argument is the number of bytes per value, +e.g. 8 for double-precision values. The *buf1* and *buf2* arguments +are the two allocated buffers described above. So long as they are +allocated for the maximum size communication, they can be re-used for +any *forward_comm()/reverse_comm()* call. The *datatype* argument is +the MPI_Datatype setting, which should match the buffer allocation and +the *nbyte* argument. E.g. MPI_DOUBLE for buffers storing double +precision values. + +To use the *forward_grid()* method, the caller must provide two +callback functions; likewise for use of the *reverse_grid()* methods. +These are the 4 functions, their arguments are all the same. + +.. code-block:: c++ + + void pack_forward_grid(int which, void *vbuf, int nlist, int *list); + void unpack_forward_grid(int which, void *vbuf, int nlist, int *list); + void pack_reverse_grid(int which, void *vbuf, int nlist, int *list); + void unpack_reverse_grid(int which, void *vbuf, int nlist, int *list); + +The *which* argument is set to the *which* value of the +*forward_comm()* or *reverse_comm()* calls. It allows the pack/unpack +function to select what data values to pack/unpack. *Vbuf* is the +buffer to pack/unpack the data to/from. It is a void pointer so that +the caller can cast it to whatever data type it chooses, e.g. double +precision values. *Nlist* is the number of grid cells to pack/unpack +and *list* is a vector (nlist in length) of offsets to where the data +for each grid cell resides in the caller's data arrays, which is best +illustrated with an example from the src/EXTRA-FIX/fix_ttm_grid.cpp +class which stores the scalar electron temperature for 3d system in a +3d grid (one value per grid cell): + +.. code-block:: c++ + + void FixTTMGrid::pack_forward_grid(int /*which*/, void *vbuf, int nlist, int *list) + { + auto buf = (double *) vbuf; + double *src = &T_electron[nzlo_out][nylo_out][nxlo_out]; + for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; + } + +In this case, the *which* argument is not used, *vbuf* points to a +buffer of doubles, and the electron temperature is stored by the +FixTTMGrid class in a 3d array of owned+ghost cells called T_electron. +That array is allocated by the *memory->create_3d_offset()* method +described above so that the first grid cell it stores is indexed as +T_electron[nzlo_out][nylo_out][nxlo_out]. The *nlist* values in +*list* are integer offsets from that first grid cell. Setting *src* +to the address of the first cell allows those offsets to be used to +access the temperatures to pack into the buffer. + +Here is a similar portion of code from the src/fix_ave_grid.cpp class +which can store two kinds of data, a scalar count of atoms in a grid +cell, and one or more grid-cell-averaged atom properties. The code +from its *unpack_reverse_grid()* function for 2d grids and multiple +per-atom properties per grid cell (*nvalues*) is shown here: + +.. code-block:: c++ + + void FixAveGrid::unpack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) + { + auto buf = (double *) vbuf; + double *count,*data,*values; + count = &count2d[nylo_out][nxlo_out]; + data = &array2d[nylo_out][nxlo_out][0]; + m = 0; + for (i = 0; i < nlist; i++) { + count[list[i]] += buf[m++]; + values = &data[nvalues*list[i]]; + for (j = 0; j < nvalues; j++) + values[j] += buf[m++]; + } + } + +Both the count and the multiple values per grid cell are communicated +in *vbuf*. Note that *data* is now a pointer to the first value in +the first grid cell. And *values* points to where the first value in +*data* is for an offset of grid cells, calculated by multiplying +*nvalues* by *list[i]*. Finally, because this is reverse +communication, the communicated buffer values are summed to the caller +values. + +The *ghost_adjacent()* method returns a 1 if every processor can +perform the necessary owned/ghost communication with only its nearest +neighbor processors (4 in 2d, 6 in 3d). It returns a 0 if any +processor's ghost cells extend further than nearest neighbor +processors. + +This can be checked by callers who have the option to change the +global grid size to insure more efficient nearest-neighbor-only +communication if they wish. In this case, they instantiate a grid of +a given size (resolution), then invoke *setup_comm()* followed by +*ghost_adjacent()*. If the ghost cells are not adjacent, they destroy +the grid instance and start over with a higher-resolution grid. +Several of the :doc:`kspace_style pppm ` command +variants have this option. + +---------- + +Grid class remap methods for load balancing +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The following methods are used when a load-balancing operation, +triggered by the :doc:`balance ` or :doc:`fix balance +` commands, changes the partitioning of the simulation +domain into processor sub-domains. + +In order to work with load-balancing, any style command (compute, fix, +pair, or kspace style) which allocates a grid and stores per-grid data +should define a *reset_grid()* method; it takes no arguments. It will +be called by the two balance commands after they have reset processor +sub-domains and migrated atoms (particles) to new owning processors. +The *reset_grid()* method will typically perform some or all of the +following operations. See the src/fix_ave_grid.cpp and +src/EXTRA_FIX/fix_ttm_grid.cpp files for examples of *reset_grid()* +methods, as well as the *pack_remap_grid()* and *unpack_remap_grid()* +functions. + +First, the *reset_grid()* method can instantiate new grid(s) of the +same global size, then call *setup_grid()* to partition them via the +new processor sub-domains. At this point, it can invoke the +*identical()* method which compares the owned and ghost grid cell +index bounds between two grids, the old grid passed as a pointer +argument, and the new grid whose *identical()* method is being called. +It returns 1 if the indices match on all processors, otherwise 0. If +they all match, then the new grids can be deleted; the command can +continue to use the old grids. + +If not, then the command should allocate new grid data array(s) which +depend on the new partitioning. If the command does not need to +persist its grid data from the old partitioning to the new one, then +the command can simply delete the old data array(s) and grid +instance(s). It can then return. + +If the grid data does need to persist, then the data for each grid +needs to be "remapped" from the old grid partitioning to the new grid +partitioning. The *setup_remap()* and *remap()* methods are used for +that purpose. + +.. code-block:: c++ + + int identical(Grid3d *old); + void setup_remap(Grid3d *old, int &nremap_buf1, int &nremap_buf2) + void remap(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) + +The arguments to these methods are identical to those for +the *setup_comm()* and *forward_comm()* or *reverse_comm()* methods. +However the returned *nremap_buf1* and *nremap2_buf* values will be +different than the *nbuf1* and *nbuf2* values. They should be used to +allocate two different remap buffers, separate from the owned/ghost +communication buffers. + +To use the *remap()* method, the caller must provide two +callback functions: + +.. code-block:: c++ + + void pack_remap_grid(int which, void *vbuf, int nlist, int *list); + void unpack_remap_grid(int which, void *vbuf, int list, int *list); + +Their arguments are identical to those for the *pack_forward_grid()* +and *unpack_forward_grid()* callback functions (or the reverse +variants) discussed above. Normally, both these methods pack/unpack +all the data arrays for a given grid. The *which* argument of the +*remap()* method sets the *which* value for the pack/unpack functions. +If the command instantiates multiple grids (of different sizes), it +can be used within the pack/unpack methods to select which grid's data +is being remapped. + +Note that the *pack_remap_grid()* function must copy values from the +OLD grid data arrays into the *vbuf* buffer. The *unpack_remap_grid()* +function must copy values from the *vbuf* buffer into the NEW grid +data arrays. + +After the remap operation for grid cell data has been performed, the +*reset_grid()* method can deallocate the two remap buffers it created, +and can then exit. + +---------- + +Grid class I/O methods +^^^^^^^^^^^^^^^^^^^^^^ + +There are two I/O methods in the Grid classes which can be used to +read and write grid cell data to files. The caller can decide on the +precise format of each file, e.g. whether header lines are prepended +or comment lines are allowed. Fundamentally, the file should contain +one line per grid cell for the entire global grid. Each line should +contain identifying info as to which grid cell it is, e.g. a unique +grid cell ID or the ix,iy,iz indices of the cell within a 3d grid. +The line should also contain one or more data values which are stored +within the grid data arrays created by the command + +For grid cell IDs, the LAMMPS convention is that the IDs run from 1 to +N, where N = Nx * Ny for 2d grids and N = Nx * Ny * Nz for 3d grids. +The x-index of the grid cell varies fastest, then y, and the z-index +varies slowest. So for a 10x10x10 grid the cell IDs from 901-1000 +would be in the top xy layer of the z dimension. + +The *read_file()* method does something simple. It reads a chunk of +consecutive lines from the file and passes them back to the caller to +process. The caller provides a *unpack_read_grid()* function for this +purpose. The function checks the grid cell ID or indices and only +stores grid cell data for the grid cells it owns. + +The *write_file()* method does something slightly more complex. Each +processor packs the data for its owned grid cells into a buffer. The +caller provides a *pack_write_grid()* function for this purpose. The +*write_file()* method then loops over all processors and each sends +its buffer one at a time to processor 0, along with the 3d (or 2d) +index bounds of its grid cell data within the global grid. Processor +0 calls back to the *unpack_write_grid()* function provided by the +caller with the buffer. The function writes one line per grid cell to +the file. + +See the src/EXTRA_FIX/fix_ttm_grid.cpp file for examples of now both +these methods are used to read/write electron temperature values +from/to a file, as well as for implementations of the the pack/unpack +functions described below. + +Here are the details of the two I/O methods and the 3 callback +functions. See the src/fix_ave_grid.cpp file for examples of all of +them. + +.. code-block:: c++ + + void read_file(int caller, void *ptr, FILE *fp, int nchunk, int maxline) + void write_file(int caller, void *ptr, int which, + int nper, int nbyte, MPI_Datatype datatype + +The *caller* argument in both methods should be one of these values -- +Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR -- +depending on the style of the caller class. The *ptr* argument in +both methods is the "this" pointer to the caller class. These 2 +arguments are used to call back to pack()/unpack() functions in the +caller class, as explained below. + +For the *read_file()* method, the *fp* argument is a file pointer to +the file to be read from, opened on processor 0 by the caller. +*Nchunk* is the number of lines to read per chunk, and *maxline* is +the maximum number of characters per line. The Grid class will +allocate a buffer for storing chunks of lines based on these values. + +For the *write_file()* method, the *which* argument is a flag the +caller can set which is passed back to the caller's pack()/unpack() +methods. If the command instantiates multiple grids (of different +sizes), this flag can be used within the pack/unpack methods to select +which grid's data is being written out (presumably to different +files). the *nper* argument is the number of values per grid cell to +be written out. The *nbyte* argument is the number of bytes per +value, e.g. 8 for double-precision values. The *datatype* argument is +the MPI_Datatype setting, which should match the *nbyte* argument. +E.g. MPI_DOUBLE for double precision values. + +To use the *read_grid()* method, the caller must provide one callback +function. To use the *write_grid()* method, it provides two callback +functions: + +.. code-block:: c++ + + int unpack_read_grid(int nlines, char *buffer) + void pack_write_grid(int which, void *vbuf) + void unpack_write_grid(int which, void *vbuf, int *bounds) + +For *unpack_read_grid()* the *nlines* argument is the number of lines +of character data read from the file and contained in *buffer*. The +lines each include a newline character at the end. When the function +processes the lines, it may choose to skip some of them (header or +comment lines). It returns an integer count of the number of grid +cell lines it processed. This enables the Grid class *read_file()* +method to know when it has read the correct number of lines. + +For *pack_write_grid()* and *unpack_write_grid()*, the *vbuf* argument +is the buffer to pack/unpack data to/from. It is a void pointer so +that the caller can cast it to whatever data type it chooses, +e.g. double precision values. the *which* argument is set to the +*which* value of the *write_file()* method. It allows the caller to +choose which grid data to operate on. + +For *unpack_write_grid()*, the *bounds* argument is a vector of 4 or 6 +integer grid indices (4 for 2d, 6 for 3d). They are the +xlo,xhi,ylo,yhi,zlo,zhi index bounds of the portion of the global grid +which the *vbuf* holds owned grid cell data values for. The caller +should loop over the values in *vbuf* with a double loop (2d) or +triple loop (3d), similar to the code snippets listed above. The +x-index varies fastest, then y, and the z-index slowest. If there are +multiple values per grid cell, the index for those values varies +fastest of all. The caller can add the x,y,z indices of the grid cell +(or the corresponding grid cell ID) to the data value(s) written as +one line to the output file. + +---------- + +Style class grid access methods +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +A style command can enable its grid cell data to be accessible from +other commands. For example :doc:`fix ave/grid ` or +:doc:`dump grid ` or :doc:`dump grid/vtk `. Those +commands access the grid cell data by using a *grid reference* in +their input script syntax, as described on the :doc:`Howto_grid +` doc page. They look like this: + +* c_ID:gname:dname +* c_ID:gname:dname[I] +* f_ID:gname:dname +* f_ID:gname:dname[I] + +Each grid a command instantiates has a unique *gname*, defined by the +command. Likewise each grid cell data structure (scalar or vector) +associated with a grid has a unique *dname*, also defined by the +command. + +To provide access to its grid cell data, a style command needs to +implement the following 4 methods: + +.. code-block:: c++ + + int get_grid_by_name(const std::string &name, int &dim); + void *get_grid_by_index(int index); + int get_griddata_by_name(int igrid, const std::string &name, int &ncol); + void *get_griddata_by_index(int index); + +Currently only computes and fixes can implement these methods. If it +does so, the compute of fix should also set the variable +*pergrid_flag* to 1. See any of the compute or fix commands which set +"pergrid_flag = 1" for examples of how these 4 functions can be +implemented. + +The *get_grid_by_name()* method takes a grid name as input and returns +two values. The *dim* argument is returned as 2 or 3 for the +dimensionality of the grid. The function return is a grid index from +0 to G-1 where *G* is the number of grids the command instantiates. A +value of -1 is returned if the grid name is not recognized. + +The *get_grid_by_index()* method is called after the +*get_grid_by_name()* method, using the grid index it returned as its +argument. This method will return a pointer to the Grid2d or Grid3d +class. The caller can use this to query grid attributes, such as the +global size of the grid. The :doc:`dump grid ` to insure each +its grid reference arguments are for grids of the same size. + +The *get_griddata_by_name()* method takes a grid index *igrid* and a +data name as input. It returns two values. The *ncol* argument is +returned as a 0 if the grid data is a single value (scalar) per grid +cell, or an integer M > 0 if there are M values (vector) per grid +cell. Note that even if M = 1, it is still a 1-length vector, not a +scalar. The function return is a data index from 0 to D-1 where *D* +is the number of data sets associated with that grid by the command. +A value of -1 is returned if the data name is not recognized. + +The *get_griddata_by_index()* method is called after the +*get_griddata_by_name()* method, using the data index it returned as +its argument. This method will return a pointer to the +multi-dimensional array which stores the requested data. + +As in the discussion above of the Memory class *create_offset()* +methods, the dimensionality of the array associated with the returned +pointer depends on whether it is a 2d or 3d grid and whether there is +a single or multiple values stored for each grid cell: + +* single value per cell for a 2d grid = 2d array pointer +* multiple values per cell for a 2d grid = 3d array pointer +* single value per cell for a 3d grid = 3d array pointer +* multiple values per cell for a 3d grid = 4d array pointer + +The caller will typically access the data by casting the void pointer +to the corresponding array pointer and using nested loops in x,y,z +between owned or ghost index bounds returned by the +*get_bounds_owned()* or *get_bounds_ghost()* methods to index into the +array. Example code snippets with this logic were listed above, + +---------- + +Final notes +^^^^^^^^^^^ + +Finally, here are some additional issues to pay attention to for +writing any style command which uses distributed grids via the Grid2d +or Grid3d class. + +The command destructor should delete all instances of the Grid class, +any buffers it allocated for forward/reverse or remap communication, +and any data arrays it allocated to store grid cell data. + +If a command is intended to work for either 2d or 3d simulations, then +it should have logic to instantiate either 2d or 3d grids and their +associated data arrays, depending on the dimension of the simulation +box. The :doc:`fix ave/grid ` command is an example of +such a command. + +When a command maps its particles to the grid and updates grid cell +values, it should check that it is not updating or accessing a grid +cell value outside the range of its owned+ghost cells, and generate an +error message if that is the case. This could happen, for example, if +a particle has moved further than half the neighbor skin distance, +because the neighbor list update criterion are not adequate to prevent +it from happening. See the src/KSPACE/pppm.cpp file and its +*particle_map()* method for an example of this kind of error check. diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 2b3375265f..a781737d6f 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -105,7 +105,7 @@ list, where each pair of atoms is listed only once (except when the pairs straddling sub-domains or periodic boundaries will be listed twice). Thus these are the default settings when a neighbor list request is created in: -.. code-block:: C++ +.. code-block:: c++ void Pair::init_style() { @@ -129,7 +129,7 @@ neighbor list request to the specific needs of a style an additional request flag is needed. The :doc:`tersoff ` pair style, for example, needs a "full" neighbor list: -.. code-block:: C++ +.. code-block:: c++ void PairTersoff::init_style() { @@ -141,7 +141,7 @@ When a pair style supports r-RESPA time integration with different cutoff region the request flag may depend on the corresponding r-RESPA settings. Here an example from pair style lj/cut: -.. code-block:: C++ +.. code-block:: c++ void PairLJCut::init_style() { @@ -160,7 +160,7 @@ Granular pair styles need neighbor lists based on particle sizes and not cutoff and also may require to have the list of previous neighbors available ("history"). For example with: -.. code-block:: C++ +.. code-block:: c++ if (use_history) neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_HISTORY); else neighbor->add_request(this, NeighConst::REQ_SIZE); @@ -170,7 +170,7 @@ settings each request can set an id which is then used in the corresponding ``init_list()`` function to assign it to the suitable pointer variable. This is done for example by the :doc:`pair style meam `: -.. code-block:: C++ +.. code-block:: c++ void PairMEAM::init_style() { @@ -189,7 +189,7 @@ just once) and this can also be indicated by a flag. As an example here is the request from the ``FixPeriNeigh`` class which is created internally by :doc:`Peridynamics pair styles `: -.. code-block:: C++ +.. code-block:: c++ neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); @@ -198,7 +198,7 @@ than what is usually inferred from the pair style settings (largest cutoff of all pair styles plus neighbor list skin). The following is used in the :doc:`compute rdf ` command implementation: -.. code-block:: C++ +.. code-block:: c++ if (cutflag) neighbor->add_request(this, NeighConst::REQ_OCCASIONAL)->set_cutoff(mycutneigh); @@ -212,7 +212,7 @@ for printing the neighbor list summary the name of the requesting command should be set. Below is the request from the :doc:`delete atoms ` command: -.. code-block:: C++ +.. code-block:: c++ neighbor->add_request(this, "delete_atoms", NeighConst::REQ_FULL); diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index 36fdd010b3..dd5431507e 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -95,7 +95,7 @@ a class ``PairMorse2`` in the files ``pair_morse2.h`` and ``pair_morse2.cpp`` with the factory function and initialization function would look like this: -.. code-block:: C++ +.. code-block:: c++ #include "lammpsplugin.h" #include "version.h" @@ -141,7 +141,7 @@ list of argument strings), then the pointer type is ``lammpsplugin_factory2`` and it must be assigned to the *creator.v2* member of the plugin struct. Below is an example for that: -.. code-block:: C++ +.. code-block:: c++ #include "lammpsplugin.h" #include "version.h" @@ -176,7 +176,7 @@ demonstrated in the following example, which also shows that the implementation of the plugin class may be within the same source file as the plugin interface code: -.. code-block:: C++ +.. code-block:: c++ #include "lammpsplugin.h" diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index aff6128e9c..69e29263a6 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -194,7 +194,7 @@ macro. These tests operate by capturing the screen output when executing the failing command and then comparing that with a provided regular expression string pattern. Example: -.. code-block:: C++ +.. code-block:: c++ TEST_F(SimpleCommandsTest, UnknownCommand) { @@ -249,7 +249,7 @@ MPI support. These include tests where LAMMPS is run in multi-partition mode or only on a subset of the MPI world communicator. The CMake script code for adding this kind of test looks like this: -.. code-block:: CMake +.. code-block:: cmake if (BUILD_MPI) add_executable(test_library_mpi test_library_mpi.cpp) diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 90a138d2cf..c02d6763de 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -61,7 +61,7 @@ header file needs to be updated accordingly. Old: -.. code-block:: C++ +.. code-block:: c++ int PairEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { @@ -75,7 +75,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { @@ -112,14 +112,14 @@ Example from a pair style: Old: -.. code-block:: C++ +.. code-block:: c++ if (eflag || vflag) ev_setup(eflag, vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; New: -.. code-block:: C++ +.. code-block:: c++ ev_init(eflag, vflag); @@ -142,14 +142,14 @@ when they are called from only one or a subset of the MPI processes. Old: -.. code-block:: C++ +.. code-block:: c++ val = force->numeric(FLERR, arg[1]); num = force->inumeric(FLERR, arg[2]); New: -.. code-block:: C++ +.. code-block:: c++ val = utils::numeric(FLERR, true, arg[1], lmp); num = utils::inumeric(FLERR, false, arg[2], lmp); @@ -183,14 +183,14 @@ copy them around for simulations. Old: -.. code-block:: C++ +.. code-block:: c++ fp = force->open_potential(filename); fp = fopen(filename, "r"); New: -.. code-block:: C++ +.. code-block:: c++ fp = utils::open_potential(filename, lmp); @@ -207,7 +207,7 @@ Example: Old: -.. code-block:: C++ +.. code-block:: c++ if (fptr == NULL) { char str[128]; @@ -217,7 +217,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ if (fptr == nullptr) error->one(FLERR, "Cannot open AEAM potential file {}: {}", filename, utils::getsyserror()); @@ -237,7 +237,7 @@ an example from the ``FixWallReflect`` class: Old: -.. code-block:: C++ +.. code-block:: c++ FixWallReflect(class LAMMPS *, int, char **); virtual ~FixWallReflect(); @@ -247,7 +247,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ FixWallReflect(class LAMMPS *, int, char **); ~FixWallReflect() override; @@ -271,7 +271,7 @@ the type of the "this" pointer argument. Old: -.. code-block:: C++ +.. code-block:: c++ comm->forward_comm_pair(this); comm->forward_comm_fix(this); @@ -284,7 +284,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ comm->forward_comm(this); comm->reverse_comm(this); @@ -304,7 +304,7 @@ requests can be :doc:`found here `. Example from the Old: -.. code-block:: C++ +.. code-block:: c++ int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; @@ -317,7 +317,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); if (cutflag) req->set_cutoff(mycutneigh); @@ -340,7 +340,7 @@ these are internal fixes, there is no user visible change. Old: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store.h" @@ -351,7 +351,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store_peratom.h" @@ -362,7 +362,7 @@ New: Old: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store.h" @@ -373,7 +373,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store_global.h" @@ -396,7 +396,7 @@ the dump directly. Example: Old: -.. code-block:: C++ +.. code-block:: c++ int idump = output->find_dump(arg[iarg+1]); if (idump < 0) @@ -412,7 +412,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ auto idump = output->get_dump_by_id(arg[iarg+1]); if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]); diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index b92d817d87..35a763b7a1 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -133,6 +133,9 @@ and parsing files or arguments. .. doxygenfunction:: trim_comment :project: progguide +.. doxygenfunction:: strip_style_suffix + :project: progguide + .. doxygenfunction:: star_subst :project: progguide @@ -211,6 +214,9 @@ Argument processing .. doxygenfunction:: expand_args :project: progguide +.. doxygenfunction:: parse_grid_id + :project: progguide + .. doxygenfunction:: expand_type :project: progguide @@ -317,7 +323,7 @@ are all "whitespace" characters, i.e. the space character, the tabulator character, the carriage return character, the linefeed character, and the form feed character. -.. code-block:: C++ +.. code-block:: c++ :caption: Tokenizer class example listing entries of the PATH environment variable #include "tokenizer.h" @@ -349,7 +355,7 @@ tokenizer into a ``try`` / ``catch`` block to handle errors. The when a (type of) number is requested as next token that is not compatible with the string representing the next word. -.. code-block:: C++ +.. code-block:: c++ :caption: ValueTokenizer class example with exception handling #include "tokenizer.h" @@ -427,7 +433,7 @@ one or two array indices "[]" with numbers > 0. A typical code segment would look like this: -.. code-block:: C++ +.. code-block:: c++ :caption: Usage example for ArgInfo class int nvalues = 0; @@ -476,7 +482,7 @@ open the file, and will call the :cpp:class:`LAMMPS_NS::Error` class in case of failures to read or to convert numbers, so that LAMMPS will be aborted. -.. code-block:: C++ +.. code-block:: c++ :caption: Use of PotentialFileReader class in pair style coul/streitz PotentialFileReader reader(lmp, file, "coul/streitz"); @@ -555,7 +561,7 @@ chunk size needs to be known in advance, 2) with :cpp:func:`MyPage::vget() its size is registered later with :cpp:func:`MyPage::vgot() `. -.. code-block:: C++ +.. code-block:: c++ :caption: Example of using :cpp:class:`MyPage ` #include "my_page.h" diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst index bdc6559060..c374ec2e77 100644 --- a/doc/src/Developer_write.rst +++ b/doc/src/Developer_write.rst @@ -26,7 +26,7 @@ constructor with the signature: ``FixPrintVel(class LAMMPS *, int, char **)``. Every fix must be registered in LAMMPS by writing the following lines of code in the header before include guards: -.. code-block:: c +.. code-block:: c++ #ifdef FIX_CLASS // clang-format off @@ -47,7 +47,7 @@ keyword when it parses the input script. Let's write a simple fix which will print the average velocity at the end of each timestep. First of all, implement a constructor: -.. code-block:: C++ +.. code-block:: c++ FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) @@ -72,7 +72,7 @@ in the Fix class called ``nevery`` which specifies how often the method The next method we need to implement is ``setmask()``: -.. code-block:: C++ +.. code-block:: c++ int FixPrintVel::setmask() { @@ -87,7 +87,7 @@ during execution. The constant ``END_OF_STEP`` corresponds to the are called during a timestep and the order in which they are called are shown in the previous section. -.. code-block:: C++ +.. code-block:: c++ void FixPrintVel::end_of_step() { @@ -143,7 +143,7 @@ The group membership information of an atom is contained in the *mask* property of and atom and the bit corresponding to a given group is stored in the groupbit variable which is defined in Fix base class: -.. code-block:: C++ +.. code-block:: c++ for (int i = 0; i < nlocal; ++i) { if (atom->mask[i] & groupbit) { @@ -174,7 +174,7 @@ to store positions of atoms from previous timestep, we need to add ``double** xold`` to the header file. Than add allocation code to the constructor: -.. code-block:: C++ +.. code-block:: c++ FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg), xold(nullptr) { @@ -190,7 +190,7 @@ to the constructor: Implement the aforementioned methods: -.. code-block:: C++ +.. code-block:: c++ double FixSavePos::memory_usage() { diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index ec54a594d1..4c450a0c08 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -30,7 +30,7 @@ as a static or dynamic library `. If the LAMMPS library itself has been compiled with MPI support, the resulting executable will still be able to run LAMMPS in parallel with -``mpirun``, ``mpiexec`` or equivalent. Please also note that the order +``mpirun``, ``mpiexec``, or equivalent. Please also note that the order of the source files matters: the ``lammps.f90`` file needs to be compiled first, since it provides the :f:mod:`LIBLAMMPS` module that is imported by the Fortran code that uses the interface. A working example @@ -39,21 +39,12 @@ can be found together with equivalent examples in C and C++ in the .. versionadded:: 9Oct2020 -.. admonition:: Work in Progress - :class: note - - This Fortran module is work in progress and only the documented - functionality is currently available. The final implementation should - cover the entire range of functionality available in the C and - Python library interfaces. - .. note:: - A contributed (and more complete!) Fortran interface that more - closely resembles the C library interface is available in the - ``examples/COUPLE/fortran2`` folder. Please see the ``README`` file - in that folder for more information about it and how to contact its - author and maintainer. + A contributed Fortran interface that more closely resembles the C library + interface is available in the ``examples/COUPLE/fortran2`` folder. Please + see the ``README`` file in that folder for more information about it and how + to contact its author and maintainer. ---------- @@ -79,7 +70,7 @@ function and triggered with the optional logical argument set to USE LIBLAMMPS ! include the LAMMPS library interface IMPLICIT NONE TYPE(lammps) :: lmp ! derived type to hold LAMMPS instance - CHARACTER(LEN=*), PARAMETER :: args(3) = & + CHARACTER(LEN=12), PARAMETER :: args(3) = & [ CHARACTER(LEN=12) :: 'liblammps', '-log', 'none' ] ! create a LAMMPS instance (and initialize MPI) @@ -136,11 +127,11 @@ is done similarly to how it is implemented in the :doc:`C library interface `. Before handing off the calls to the C library interface, the corresponding Fortran versions of the calls (:f:func:`file`, :f:func:`command`, :f:func:`commands_list`, and -:f:func:`commands_string`) have to make a copy of the strings passed as +:f:func:`commands_string`) have to make copies of the strings passed as arguments so that they can be modified to be compatible with the requirements of strings in C without affecting the original strings. Those copies are automatically deleted after the functions return. -Below is a small demonstration of the uses of the different functions: +Below is a small demonstration of the uses of the different functions. .. code-block:: fortran @@ -286,6 +277,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype extract_fix: function :f extract_variable: :f:func:`extract_variable` :ftype extract_variable: function + :f set_variable: :f:subr:`set_variable` + :ftype set_variable: subroutine :f gather_atoms: :f:subr:`gather_atoms` :ftype gather_atoms: subroutine :f gather_atoms_concat: :f:subr:`gather_atoms_concat` @@ -298,6 +291,16 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype scatter_atoms_subset: subroutine :f gather_bonds: :f:subr:`gather_bonds` :ftype gather_bonds: subroutine + :f gather: :f:subr:`gather` + :ftype gather: subroutine + :f gather_concat: :f:subr:`gather_concat` + :ftype gather_concat: subroutine + :f gather_subset: :f:subr:`gather_subset` + :ftype gather_subset: subroutine + :f scatter: :f:subr:`scatter` + :ftype scatter: subroutine + :f scatter_subset: :f:subr:`scatter_subset` + :ftype scatter_subset: subroutine :f create_atoms: :f:subr:`create_atoms` :ftype create_atoms: subroutine :f find_pair_neighlist: :f:func:`find_pair_neighlist` @@ -308,6 +311,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype find_compute_neighlist: function :f neighlist_num_elements: :f:func:`neighlist_num_elements` :ftype neighlist_num_elements: function + :f neighlist_element_neighbors: :f:subr:`neighlist_element_neighbors` + :ftype neighlist_element_neighbors: subroutine :f version: :f:func:`version` :ftype version: function :f get_os_info: :f:subr:`get_os_info` @@ -358,6 +363,22 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype encode_image_flags: function :f decode_image_flags: :f:subr:`decode_image_flags` :ftype decode_image_flags: subroutine + :f set_fix_external_callback: :f:subr:`set_fix_external_callback` + :ftype set_fix_external_callback: subroutine + :f fix_external_get_force: :f:func:`fix_external_get_force` + :ftype fix_external_get_force: function + :f fix_external_set_energy_global: :f:subr:`fix_external_set_energy_global` + :ftype fix_external_set_energy_global: subroutine + :f fix_external_set_virial_global: :f:subr:`fix_external_set_virial_global` + :ftype fix_external_set_virial_global: subroutine + :f fix_external_set_energy_peratom: :f:subr:`fix_external_set_energy_peratom` + :ftype fix_external_set_energy_peratom: subroutine + :f fix_external_set_virial_peratom: :f:subr:`fix_external_set_virial_peratom` + :ftype fix_external_set_virial_peratom: subroutine + :f fix_external_set_vector_length: :f:subr:`fix_external_set_vector_length` + :ftype fix_external_set_vector_length: subroutine + :f fix_external_set_vector: :f:subr:`fix_external_set_vector` + :ftype fix_external_set_vector: subroutine :f flush_buffers: :f:subr:`flush_buffers` :ftype flush_buffers: subroutine :f is_running: :f:func:`is_running` @@ -407,7 +428,7 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. USE LIBLAMMPS USE MPI_F08 TYPE(lammps) :: lmp - lmp = lammps(MPI_COMM_SELF%MPI_VAL) + lmp = lammps(comm=MPI_COMM_SELF%MPI_VAL) END PROGRAM testmpi .. f:type:: lammps_style @@ -575,9 +596,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. code-block:: fortran ! code to start up - logical :: periodic(3) + LOGICAL :: periodic(3) ! code to initialize LAMMPS / run things / etc. - call lmp%extract_box(pflags = periodic) + CALL lmp%extract_box(pflags = periodic) -------- @@ -643,8 +664,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type USE MPI_F08 USE LIBLAMMPS - TYPE (lammps) :: lmp - TYPE (MPI_Comm) :: comm + TYPE(lammps) :: lmp + TYPE(MPI_Comm) :: comm ! ... [commands to set up LAMMPS/etc.] comm%MPI_VAL = lmp%get_mpi_comm() @@ -684,7 +705,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type LAMMPS data is type-, kind-, and rank-checked at run-time via an overloaded assignment operator. The pointers returned by this function are generally persistent; therefore it is not necessary to - call the function again, unless a :doc:`clear` command has been + call the function again unless a :doc:`clear` command has been issued, which wipes out and recreates the contents of the :cpp:class:`LAMMPS ` class. @@ -733,7 +754,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type CHARACTER(LEN=:), ALLOCATABLE :: str lmp = lammps() CALL lmp%command('units metal') - ALLOCATE ( CHARACTER(LEN=80) :: str ) + ALLOCATE(CHARACTER(LEN=80) :: str) str = lmp%extract_global('units') str = TRIM(str) ! re-allocates to length len_trim(str) here PRINT*, LEN(str), LEN_TRIM(str) @@ -771,8 +792,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type Note that this function actually does not return a pointer, but rather associates the pointer on the left side of the assignment to point to internal LAMMPS data. Pointers must be of the correct type, kind, and - rank (e.g., ``INTEGER(c_int), DIMENSION(:)`` for "type", "mask", or "tag"; - ``INTEGER(c_int64_t), DIMENSION(:)`` for "tag" if LAMMPS was compiled + rank (e.g., ``INTEGER(c_int), DIMENSION(:)`` for "type", "mask", or "id"; + ``INTEGER(c_int64_t), DIMENSION(:)`` for "id" if LAMMPS was compiled with the ``-DLAMMPS_BIGBIG`` flag; ``REAL(c_double), DIMENSION(:,:)`` for "x", "v", or "f"; and so forth). The pointer being associated with LAMMPS data is type-, kind-, and rank-checked at run-time. @@ -897,7 +918,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type TYPE(lammps) :: lmp REAL(c_double), DIMENSION(:), POINTER :: COM ! code to setup, create atoms, etc. - CALL lmp%compute('compute COM all com') + CALL lmp%command('compute COM all com') COM = lmp%extract_compute('COM', lmp%style%global, lmp%style%type) will bind the variable *COM* to the center of mass of the atoms created in @@ -1071,10 +1092,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type - Per-atom array In the case of global data, this function returns a value of type - ``real(c_double)``. For per-atom or local data, this function does not + ``REAL(c_double)``. For per-atom or local data, this function does not return a value but instead associates the pointer on the left side of the assignment to point to internal LAMMPS data. Pointers must be of the correct - data type to point to said data (i.e., ``REAL(c_double)``) and have + type and kind to point to said data (i.e., ``REAL(c_double)``) and have compatible rank. The pointer being associated with LAMMPS data is type-, kind-, and rank-checked at run-time via an overloaded assignment operator. @@ -1178,8 +1199,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. f:function:: extract_variable(name[,group]) - This function calls :cpp:func:`lammps_extract_variable` and returns a scalar, - vector, or string containing the value of the variable identified by + This function calls :cpp:func:`lammps_extract_variable` and returns a + scalar, vector, or string containing the value of the variable identified by *name*. When the variable is an *equal*-style variable (or one compatible with that style such as *internal*), the variable is evaluated and the corresponding value returned. When the variable is an *atom*-style variable, @@ -1240,6 +1261,22 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: set_variable(name, str) + + Set the value of a string-style variable. + + .. versionadded:: 3Nov2022 + + This function assigns a new value from the string *str* to the string-style + variable *name*\ . If *name* does not exist or is not a string-style + variable, an error is generated. + + :p character(len=*) name: name of the variable + :p character(len=*) str: new value to assign to the variable + :to: :cpp:func:`lammps_set_variable` + +-------- + .. f:subroutine:: gather_atoms(name, count, data) This function calls :cpp:func:`lammps_gather_atoms` to gather the named @@ -1254,21 +1291,26 @@ Procedures Bound to the :f:type:`lammps` Derived Type of atoms, see :f:func:`gather_atoms_subset`. The *data* array will be ordered in groups of *count* values, sorted by atom - ID (e.g., if *name* is *x* and *count* = 3, then *data* = x[1][1], x[2][1], - x[3][1], x[1][2], x[2][2], x[3][2], x[1][3], :math:`\dots`); - *data* must be ``ALLOCATABLE`` and will be allocated to length - (*count* :math:`\times` *natoms*), as queried by - :f:func:`extract_setting`. + ID (e.g., if *name* is *x* and *count* = 3, then *data* = [*x*\ (1,1), + *x*\ (2,1), *x*\ (3,1), *x*\ (1,2), *x*\ (2,2), *x*\ (3,2), *x*\ (1,3), + :math:`\dots`]); *data* must be ``ALLOCATABLE`` and will be allocated to + length (*count* :math:`\times` *natoms*), as queried by + :f:func:`get_natoms`. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. :p character(len=\*) name: desired quantity (e.g., *x* or *mask*) :p integer(c_int) count: number of per-atom values you expect per atom (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use *count* = 3 with *image* if you want a single image flag unpacked into *x*/*y*/*z* components. - :p real(c_double) data [dimension(:),allocatable]: array into which to store + :p data: array into which to store the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be - reallocated to fit the length of the incoming data. + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable :to: :cpp:func:`lammps_gather_atoms` .. note:: @@ -1308,15 +1350,20 @@ Procedures Bound to the :f:type:`lammps` Derived Type :f:func:`gather_atoms`; for a similar array but for a subset of atoms, see :f:func:`gather_atoms_subset`. + This function is not compatible with ``-DLAMMPS_BIGBIG``. + :p character(len=\*) name: desired quantity (e.g., *x* or *mask*) :p integer(c_int) count: number of per-atom values you expect per atom (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use *count* = 3 with *image* if you want a single image flag unpacked into *x*/*y*/*z* components. - :p real(c_double) data [dimension(:),allocatable]: array into which to store + :p data: array into which to store the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be - reallocated to fit the length of the incoming data. + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable :to: :cpp:func:`lammps_gather_atoms_concat` -------- @@ -1330,7 +1377,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 This subroutine gathers data for the requested atom IDs and stores them in a - one-dimensional array allocated by the user. The data will be ordered by + one-dimensional allocatable array. The data will be ordered by atom ID, but there is no requirement that the IDs be consecutive. If you wish to return a similar array for *all* the atoms, use :f:func:`gather_atoms` or :f:func:`gather_atoms_concat`. @@ -1338,9 +1385,12 @@ Procedures Bound to the :f:type:`lammps` Derived Type The *data* array will be in groups of *count* values, sorted by atom ID in the same order as the array *ids* (e.g., if *name* is *x*, *count* = 3, and *ids* is [100, 57, 210], then *data* might look like - [x(1,100), x(2,100), x(3,100), x(1,57), x(2,57), x(3,57), x(1,210), - :math:`\dots`]; *ids* must be provided by the user, and *data* must be - of rank 1 (i.e., ``DIMENSION(:)``) and have the ``ALLOCATABLE`` attribute. + [*x*\ (1,100), *x*\ (2,100), *x*\ (3,100), *x*\ (1,57), *x*\ (2,57), + *x*\ (3,57), *x*\ (1,210), :math:`\dots`]; *ids* must be provided by the + user, and *data* must be of rank 1 (i.e., ``DIMENSION(:)``) and have the + ``ALLOCATABLE`` attribute. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. :p character(len=\*) name: desired quantity (e.g., *x* or *mask*) :p integer(c_int) count: number of per-atom values you expect per atom @@ -1349,10 +1399,13 @@ Procedures Bound to the :f:type:`lammps` Derived Type *x*/*y*/*z* components. :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms to be gathered - :p real(c_double) data [dimension(:),allocatable]: array into which to store + :p data: array into which to store the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be - reallocated to fit the length of the incoming data. + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable :to: :cpp:func:`lammps_gather_atoms_subset` -------- @@ -1372,13 +1425,14 @@ Procedures Bound to the :f:type:`lammps` Derived Type The *data* array needs to be ordered in groups of *count* values, sorted by atom ID (e.g., if *name* is *x* and *count* = 3, then - *data* = [x(1,1) x(2,1) x(3,1) x(1,2) x(2,2) x(3,2) x(1,3) :math:`\dots`]; - *data* must be of length (*count* :math:`\times` *natoms*). + *data* = [*x*\ (1,1), *x*\ (2,1), *x*\ (3,1), *x*\ (1,2), *x*\ (2,2), + *x*\ (3,2), *x*\ (1,3), :math:`\dots`]); *data* must be of length *natoms* + or 3\*\ *natoms*. :p character(len=\*) name: quantity to be scattered (e.g., *x* or *charge*) :p data: per-atom values packed in a one-dimensional array containing the data to be scattered. This array must have length *natoms* - (e.g., for *type* or *charge*) or length *natoms*\ :math:`\times 3` + (e.g., for *type* or *charge*) or length *natoms*\ :math:`{}\times 3` (e.g., for *x* or *f*). The array *data* must be rank 1 (i.e., ``DIMENSION(:)``) and be of type ``INTEGER(c_int)`` (e.g., for *mask* or *type*) or of type ``REAL(c_double)`` (e.g., for *x* or *charge* or *f*). @@ -1403,8 +1457,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type The *data* array needs to be organized in groups of 1 or 3 values, depending on which quantity is being scattered, with the groups in the same order as the array *ids*. For example, if you want *data* to be the array - [x(1,1) x(2,1) x(3,1) x(1,100) x(2,100) x(3,100) x(1,57) x(2,57) x(3,57)], - then *ids* would be [1 100 57] and *name* would be *x*. + [*x*\ (1,1), *x*\ (2,1), *x*\ (3,1), *x*\ (1,100), *x*\ (2,100), + *x*\ (3,100), *x*\ (1,57), *x*\ (2,57), *x*\ (3,57)], then *ids* would be + [1, 100, 57] and *name* would be *x*. :p character(len=\*) name: quantity to be scattered (e.g., *x* or *charge*) :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms @@ -1426,7 +1481,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 - This function copies the list of all bonds into an allocated array. + This function copies the list of all bonds into an allocatable array. The array will be filled with (bond type, bond atom 1, bond atom 2) for each bond. The array is allocated to the right length (i.e., three times the number of bonds). The array *data* must be of the same type as the LAMMPS @@ -1450,10 +1505,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type INTEGER :: i ! other commands to initialize LAMMPS, create bonds, etc. CALL lmp%gather_bonds(bonds) - bonds_array(1:3,1:SIZE(bonds)/3) => bonds + bonds_array(1:3, 1:SIZE(bonds)/3) => bonds DO i = 1, SIZE(bonds)/3 - WRITE(OUTPUT_UNIT,'(A,1X,I4,A,I4,1X,I4)') 'bond', bonds(1,i), & - '; type = ', bonds(2,i), bonds(3,i) + WRITE(OUTPUT_UNIT,'(A,1X,I4,A,I4,1X,I4)') 'bond', bonds_array(1,i), & + '; type = ', bonds_array(2,i), bonds_array(3,i) END DO END PROGRAM bonds @@ -1465,6 +1520,207 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: gather(self, name, count, data) + + Gather the named per-atom, per-atom fix, per-atom compute, or fix + property/atom-based entities from all processes, in order by atom ID. + + .. versionadded:: TBD + + This subroutine gathers data from all processes and stores them in a + one-dimensional allocatable array. The array *data* will be + ordered by atom ID, which requires consecutive IDs (1 to *natoms*\ ). If you + need a similar array but for non-consecutive atom IDs, see + :cpp:func:`lammps_gather_concat`; for a similar array but for a subset of + atoms, see :cpp:func:`lammps_gather_subset`. + + The *data* array will be ordered in groups of *count* values, sorted by atom + ID (e.g., if *name* is *x*, then *data* is [x(1,1), x(2,1), x(3,1), x(1,2), + x(2,2), x(3,2), x(1,3), :math:`\dots`]); *data* must be ``ALLOCATABLE`` and + will be allocated to length (*count*\ :math:`{}\times{}`\ *natoms*), as + queried by :f:func:`get_natoms`. + + This function will return an error if fix or compute data are requested and + the fix or compute ID given does not have per-atom data. See the note about + re-interpreting the vector as a matrix at :f:subr:`gather_atoms`. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: desired quantity (e.g., "x" or "mask" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with + *count*\ :math:`{}> 1`) + :p integer(c_int) count: number of per-atom values (e.g., 1 for *type* or + *charge*, 3 for *x* or *f*); use *count* = 3 with *image* if you want the + image flags unpacked into (*x*,\ *y*,\ *z*) components. + :p real(c_double) data [dimension(:),allocatable]: array into which to store + the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 + (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be + reallocated to fit the length of the incoming data. + :to: :cpp:func:`lammps_gather` + +-------- + +.. f:subroutine:: gather_concat(self, name, count, data) + + Gather the named per-atom, per-atom fix, per-atom compute, or fix + property/atom-based entities from all processes, unordered. + + .. versionadded:: TBD + + This subroutine gathers data for all atoms and stores them in a + one-dimensional allocatable array. The data will be a + concatenation of chunks from each processor's owned atoms, in whatever order + the atoms are in on each processor. This process has no requirement that the + atom IDs be consecutive. If you need the ID of each atom, you can do another + call to either :f:subr:`gather_atoms_concat` or :f:subr:`gather_concat` with + *name* set to ``id``. If you have consecutive IDs and want the data to be in + order, use :f:subr:`gather`; for a similar array but for a subset of + atoms, use :f:subr:`gather_subset`. + + The *data* array will be in groups of *count* values, with *natoms* groups + total, but not in order by atom ID (e.g., if *name* is *x* and *count* is 3, + then *data* might be something like [x(1,11), x(2,11), x(3,11), x(1,3), + x(2,3), x(3,3), x(1,5), :math:`\dots`]); *data* must be ``ALLOCATABLE`` and + will be allocated to length (*count* :math:`\times` *natoms*), as queried by + :f:func:`get_natoms`. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: desired quantity (e.g., "x" or "mask" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with + *count*\ :math:`{}> 1`) + :p integer(c_int) count: number of per-atom values you expect per atom + (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use + *count* = 3 with *image* if you want a single image flag unpacked into + *x*/*y*/*z* components. + :p data: array into which to store + the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 + (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable + :to: :cpp:func:`lammps_gather_concat` + +-------- + +.. f:subroutine:: gather_subset(name, count, ids, data) + + Gather the named per-atom, per-atom fix, per-atom compute, or fix + property/atom-based entities from all processes for a subset of atoms. + + .. versionadded:: TBD + + This subroutine gathers data for the requested atom IDs and stores them in a + one-dimensional allocatable array. The data will be ordered by atom ID, but + there is no requirement that the IDs be consecutive. If you wish to return a + similar array for *all* the atoms, use :f:subr:`gather` or + :f:subr:`gather_concat`. + + The *data* array will be in groups of *count* values, sorted by atom ID in + the same order as the array *ids* (e.g., if *name* is *x*, *count* = 3, and + *ids* is [100, 57, 210], then *data* might look like [*x*\ (1,100), + *x*\ (2,100), *x*\ (3,100), *x*\ (1,57), *x*\ (2,57), *x*\ (3,57), + *x*\ (1,210), :math:`\dots`]); *ids* must be provided by the user, and + *data* must have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., + ``DIMENSION(:)``). If *data* is already allocated, it will be reallocated to + fit the length of the incoming data. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: quantity to be scattered + + :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms + being scattered (e.g., "x" or "f" for atom properties, "f_id" for per-atom + fix data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + property/atom vectors with *count* = 1, "d2_name" or "i2_name" for fix + property/atom vectors with *count*\ :math:`{} > 1`) + :p integer(c_int) count: number of per-atom values you expect per atom + (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use + *count* = 3 with *image* if you want a single image flag unpacked into + *x*/*y*/*z* components. + :p data: per-atom values packed into a one-dimensional array containing the + data to be scattered. This array must have the ``ALLOCATABLE`` attribute + and will be allocated either to the same length as *ids* + (for *mask*, *type*, etc.) or to three times its length (for *x*, *f*, + etc.); the array must be rank 1 and be of type ``INTEGER(c_int)`` (e.g., + for *mask* or *type*) or of type ``REAL(c_double)`` (e.g., for *charge*, + *x*, or *f*). + :ptype data: polymorphic,dimension(:),allocatable + :to: :cpp:func:`lammps_gather_subset` + +-------- + +.. f:subroutine:: scatter(name, data) + + This function calls :cpp:func:`lammps_scatter` to scatter the named + per-atom, per-atom fix, per-atom compute, or fix property/atom-based entity + in *data* to all processes. + + .. versionadded:: TBD + + This subroutine takes data stored in a one-dimensional array supplied by the + user and scatters them to all atoms on all processes. The data must be + ordered by atom ID, with the requirement that the IDs be consecutive. Use + :f:subr:`scatter_subset` to scatter data for some (or all) atoms, unordered. + + The *data* array needs to be ordered in groups of *count* values, sorted by + atom ID (e.g., if *name* is *x* and *count* = 3, then *data* = [*x*\ (1,1), + *x*\ (2,1), *x*\ (3,1), *x*\ (1,2), *x*\ (2,2), *x*\ (3,2), *x*\ (1,3), + :math:`\dots`]); *data* must be of length (*count* :math:`\times` *natoms*). + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=*) name: desired quantity (e.g., "x" or "f" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with *count*\ + :math:`{} > 1`) + :p data: per-atom values packed in a one-dimensional array; *data* should be + of type ``INTEGER(c_int)`` or ``REAL(c_double)``, depending on the type of + data being scattered, and be of rank 1 (i.e., ``DIMENSION(:)``). + :ptype data: polymorphic,dimension(:) + :to: :cpp:func:`lammps_scatter` + +-------- + +.. f:subroutine:: scatter_subset(name, ids, data) + + This function calls :cpp:func:`lammps_scatter_subset` to scatter the named + per-atom, per-atom fix, per-atom compute, or fix property/atom-based + entities in *data* from a subset of atoms to all processes. + + .. versionadded:: TBD + + This subroutine takes data stored in a one-dimensional array supplied by the + user and scatters them to a subset of atoms on all processes. The array + *data* contains data associated with atom IDs, but there is no requirement + that the IDs be consecutive, as they are provided in a separate array. + Use :f:subr:`scatter` to scatter data for all atoms, in order. + + The *data* array needs to be organized in groups of *count* values, with the + groups in the same order as the array *ids*. For example, if you want *data* + to be the array [x(1,1), x(2,1), x(3,1), x(1,100), x(2,100), x(3,100), + x(1,57), x(2,57), x(3,57)], then *count* = 3 and *ids* = [1, 100, 57]. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: desired quantity (e.g., "x" or "mask" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with + *count*\ :math:`{}> 1`) + :p integer(c_int) ids: list of atom IDs to scatter data for + :p polymorphic data [dimension(:)]: per-atom values packed in a + one-dimensional array of length *size(ids)* \* *count*. + :to: :cpp:func:`lammps_scatter_subset` + +-------- + .. f:subroutine:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) This method calls :cpp:func:`lammps_create_atoms` to create additional atoms @@ -1475,24 +1731,25 @@ Procedures Bound to the :f:type:`lammps` Derived Type :p integer(c_int) type [dimension(N)]: vector of :math:`N` atom types (required/see note below) - :p real(c_double) x [dimension(3N)]: vector of :math:`3N` x/y/z positions + :p real(c_double) x [dimension(3N)]: vector of :math:`3N\ x/y/z` positions of the new atoms, arranged as :math:`[x_1,y_1,z_1,x_2,y_2,\dotsc]` (required/see note below) - :o integer(kind=\*) id [dimension(N)]: vector of :math:`N` atom IDs; if - absent, LAMMPS will generate them for you. \*The ``KIND`` parameter should - be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in which - case it should be ``c_int64_t``. - :o real(c_double) v [dimension(3N)]: vector of :math:`3N` x/y/z velocities - of the new atoms, arranged as :math:`[v_{1,x},v_{1,y},v_{1,z},v_{2,x}, - \dotsc]`; if absent, they will be set to zero - :o integer(kind=\*) image [dimension(N)]: vector of :math:`N` image flags; - if absent, they are set to zero. \*The ``KIND`` parameter should be + :o integer(kind=\*) id [dimension(N),optional]: vector of :math:`N` atom + IDs; if absent, LAMMPS will generate them for you. \*The ``KIND`` parameter + should be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in + which case it should be ``c_int64_t``. + :o real(c_double) v [dimension(3N),optional]: vector of :math:`3N` + *x*\ /*y*\ /*z* velocities of the new atoms, arranged as + :math:`[v_{1,x},v_{1,y},v_{1,z},v_{2,x}, \dotsc]`; if absent, they will be + set to zero + :o integer(kind=\*) image [dimension(N),optional]: vector of :math:`N` image + flags; if absent, they are set to zero. \*The ``KIND`` parameter should be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in which case it should be ``c_int64_t``. See note below. :o bexpand: if ``.TRUE.``, atoms outside of shrink-wrap boundaries will be created, not dropped, and the box dimensions will be extended. Default is ``.FALSE.`` - :otype bexpand: logical + :otype bexpand: logical,optional :to: :cpp:func:`lammps_create_atoms` .. note:: @@ -1541,11 +1798,11 @@ Procedures Bound to the :f:type:`lammps` Derived Type :p character(len=\*) style: String used to search for pair style instance. :o exact: Flag to control whether style should match exactly or only a regular expression/sub-string match is applied. Default: ``.TRUE.``. - :otype exact: logical - :o integer(c_int) nsub: Match *nsub*\ th hybrid sub-style instance of - the same style. Default: 0. - :o integer(c_int) reqid: Request ID to identify the neighbor list in - case there are multiple requests from the same pair style instance. + :otype exact: logical,optional + :o integer(c_int) nsub [optional]: Match *nsub*\ th hybrid sub-style + instance of the same style. Default: 0. + :o integer(c_int) reqid [optional]: Request ID to identify the neighbor list + in case there are multiple requests from the same pair style instance. Default: 0. :to: :cpp:func:`lammps_find_pair_neighlist` :r integer(c_int) index: Neighbor list index if found, otherwise @@ -1564,8 +1821,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type fixes with multiple neighbor list requests. :p character(len=\*) id: Identifier of fix instance - :o integer(c_int) reqid: request ID to identify the neighbor list in cases - in which there are multiple requests from the same fix. Default: 0. + :o integer(c_int) reqid [optional]: request ID to identify the neighbor list + in cases in which there are multiple requests from the same fix. + Default: 0. :to: :cpp:func:`lammps_find_fix_neighlist` :r index: neighbor list index if found, otherwise :math:`-1` :rtype index: integer(c_int) @@ -1583,8 +1841,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type in case a compute has multiple neighbor list requests. :p character(len=\*) id: Identifier of compute instance. - :o integer(c_int) reqid: request ID to identify the neighbor list in cases - in which there are multiple requests from the same compute. Default: 0. + :o integer(c_int) reqid [optional]: request ID to identify the neighbor list + in cases in which there are multiple requests from the same compute. + Default: 0. :to: :cpp:func:`lammps_find_compute_neighlist` :r index: neighbor list index if found, otherwise :math:`-1`. :rtype index: integer(c_int) @@ -1602,6 +1861,25 @@ Procedures Bound to the :f:type:`lammps` Derived Type :r inum: number of entries in neighbor list, or :math:`-1` if *idx* is not a valid index. :rtype inum: integer(c_int) + :to: :cpp:func:`lammps_neighlist_num_elements` + +-------- + +.. f:subroutine:: neighlist_element_neighbors(idx, element, iatom, neighbors) + + Return atom local index, number of neighbors, and array of neighbor local + atom indices of a neighbor list entry. + + .. versionadded:: 3Nov2022 + + :p integer(c_int) idx: index of this neighbor list in the list of all + neighbor lists + :p integer(c_int) element: index of this neighbor list entry + :p integer(c_int) iatom: local atom index (i.e., in the range + [1,nlocal+nghost]; -1 if invalid or element value + :p integer(c_int) neighbors [dimension(:),pointer]: pointer to an array of + neighboring atom local indices + :to: :cpp:func:`lammps_neighlist_element_neighbors` -------- @@ -1806,9 +2084,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 - This function is analogous to the :py:func`installed_packages` function in - the Python API. The optional argument *length* sets the length of each - string in the vector *package* (default: 31). + This function is analogous to the :py:meth:`installed_packages + ` function in the Python API. + The optional argument *length* sets the length of each string in the vector + *package* (default: 31). :p character(len=:) package [dimension(:),allocatable]: list of packages; *must* have the ``ALLOCATABLE`` attribute and be of rank 1 @@ -2044,11 +2323,12 @@ Procedures Bound to the :f:type:`lammps` Derived Type necessary to combine the values of three integers representing the image flags in the :math:`x`-, :math:`y`-, and :math:`z`-directions. Unless LAMMPS is compiled with ``-DLAMMPS_BIGBIG``, those integers are limited to 10-bit - signed integers :math:`[-512,512]`. If ``-DLAMMPS_BIGBIG`` was used when + signed integers :math:`[-512,512)`. If ``-DLAMMPS_BIGBIG`` was used when compiling, then the return value is of kind ``c_int64_t`` instead of kind ``c_int``, and the valid range for the individual image flags becomes - :math:`[-1048576,1048575]` (i.e., the range of a 21-bit signed integer). - There is no check on whether the arguments conform to these requirements. + :math:`[-1048576,1048575)` (i.e., the range of a 21-bit signed integer). + There is no check on whether the arguments conform to these requirements; + values out of range will simply be wrapped back into the interval. :p integer(c_int) ix: image flag in :math:`x`-direction :p integer(c_int) iy: image flag in :math:`y`-direction @@ -2096,6 +2376,355 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: set_fix_external_callback(id, callback, caller) + + Set the callback function for a :doc:`fix external ` instance + with the given ID. + + .. versionadded:: TBD + + Fix :doc:`external ` allows programs that are running LAMMPS + through its library interface to modify certain LAMMPS properties on + specific time steps, similar to the way other fixes do. + + This subroutine sets the callback function for use with the "pf/callback" + mode. The function should have Fortran language bindings with the following + interface, which depends on how LAMMPS was compiled: + + .. code-block:: Fortran + + ABSTRACT INTERFACE + SUBROUTINE external_callback(caller, timestep, ids, x, fexternal) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_int64_t + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_bigint), INTENT(IN) :: timestep + INTEGER(c_tagint), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback + END INTERFACE + + where ``c_bigint`` is ``c_int`` if ``-DLAMMPS_SMALLSMALL`` was used and + ``c_int64_t`` otherwise; and ``c_tagint`` is ``c_int64_t`` if + ``-DLAMMPS_BIGBIG`` was used and ``c_int`` otherwise. + + The argument *caller* to :f:subr:`set_fix_external_callback` is unlimited + polymorphic (i.e., it can be any Fortran object you want to pass to the + calling function) and will be available as the first argument to the + callback function. It can be your LAMMPS instance, which you might need if + the callback function needs access to the library interface. + The argument must be a scalar; to pass non-scalar data, wrap those data in + a derived type and pass an instance of the derived type to *caller*. + + The array *ids* is an array of length *nlocal* (as accessed from the + :cpp:class:`Atom` class or through :f:func:`extract_global`). The arrays + *x* and *fexternal* are :math:`3 \times {}`\ *nlocal* arrays; these are + transposed from what they would look like in C (see note about array index + order at :f:func:`extract_atom`). + + The callback mechanism is one of two ways that forces can be applied to a + simulation with the help of :doc:`fix external `. The + alternative is *array* mode, where one calls + :f:func:`fix_external_get_force`. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and couple it with external + programs. + + :p character(len=*) id: ID of :doc:`fix external ` instance + :p callback: subroutine :doc:`fix external ` should call + :ptype callback: external + :p class(*) caller [optional]: object you wish to pass to the callback + procedure (must be a scalar; see note) + :to: :cpp:func:`lammps_set_fix_external_callback` + + .. note:: + + The interface for your callback function must match types precisely + with the abstract interface block given above. **The compiler probably + will not be able to check this for you.** In particular, the first + argument ("caller") must be of type ``CLASS(*)`` or you will probably + get a segmentation fault or at least a misinterpretation of whatever is + in memory there. You can resolve the object using the ``SELECT TYPE`` + construct. An example callback function (assuming LAMMPS was compiled + with ``-DLAMMPS_SMALLBIG``) that applies something akin to Hooke's Law + (with each atom having a different *k* value) is shown below. + + .. code-block:: Fortran + + MODULE stuff + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_int64_t + USE, INTRINSIC :: ISO_FORTRAN_ENV, ONLY : error_unit + IMPLICIT NONE + + TYPE shield + REAL(c_double), DIMENSION(:,:), ALLOCATABLE :: k + ! assume k gets allocated to dimension(3,nlocal) at some point + ! and assigned values + END TYPE shield + + SUBROUTINE my_callback(caller, timestep, ids, x, fexternal) + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int), INTENT(IN) :: timestep + INTEGER(c_int64_t), INTENT(IN) :: ids + REAL(c_double), INTENT(IN) :: x(:,:) + REAL(c_double), INTENT(OUT) :: fexternal(:,:) + + SELECT TYPE (caller) + TYPE IS (shield) + fexternal = - caller%k * x + CLASS DEFAULT + WRITE(error_unit,*) 'UH OH...' + END SELECT + END SUBROUTINE my_callback + END MODULE stuff + + ! then, when assigning the callback function, do this: + PROGRAM example + USE LIBLAMMPS + USE stuff + TYPE(lammps) :: lmp + TYPE(shield) :: my_shield + lmp = lammps() + CALL lmp%command('fix ext all external pf/callback 1 1') + CALL lmp%set_fix_external_callback('ext', my_callback, my_shield) + END PROGRAM example + +-------- + +.. f:function:: fix_external_get_force(id) + + Get pointer to the force array storage in a fix external instance with the + given ID. + + .. versionadded:: TBD + + Fix :doc:`external ` allows programs that are running LAMMPS + through its library interfaces to add or modify certain LAMMPS properties on + specific time steps, similar to the way other fixes do. + + This function provides access to the per-atom force storage in a fix + external instance with the given fix-ID to be added to the individual + atoms when using the "pf/array" mode. The *fexternal* array can be + accessed like other "native" per-atom arrays accessible via the + :f:func:`extract_atom` function. Please note that the array + stores the forces for *local* atoms for each MPI rank, in the order + determined by the neighbor list build. Because the underlying data + structures can change as well as the order of atom as they migrate between + MPI processes because of the domain decomposition parallelization, this + function should be always called immediately before the forces are going to + be set to get an up-to-date pointer. You can use, for example, + :f:func:`extract_setting` to obtain the number of local atoms `nlocal` and + then assume the dimensions of the returned force array as + ``REAL(c_double) :: force(3,nlocal)``. + + This function is an alternative to the callback mechanism in fix external + set up by :f:subr:`set_fix_external_callback`. The main difference is that + this mechanism can be used when forces are to be pre-computed and the + control alternates between LAMMPS and the external driver, while the + callback mechanism can call an external subroutine to compute the force when + the fix is triggered and needs them. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external program. + + :p character(len=*) id: ID of :doc:`fix external ` instance + :to: :cpp:func:`lammps_fix_external_get_force` + :r fexternal: pointer to the per-atom force array allocated by the fix + :rtype fexternal: real(c_double),dimension(3,nlocal) + +-------- + +.. f:subroutine:: fix_external_set_energy_global(id, eng) + + Set the global energy contribution for a :doc:`fix external ` + instance with the given ID. + + .. versionadded:: TBD + + This is a companion function to :f:func:`set_fix_external_callback` + and :f:func:`fix_external_get_force` that also sets the contribution to the + global energy from the external program. The value of the *eng* argument + will be stored in the fix and applied on the current and all following + time steps until changed by another call to this function. The energy is in + energy units as determined by the current :doc:`units ` settings and + is the **total** energy of the contribution. Thus, when running in + parallel, all MPI processes have to call this function with the **same** + value, and this will be returned as a scalar property of the fix external + instance when accessed in LAMMPS input commands or from variables. + + Please see the documentation for :doc:`fix external ` for more + information about how to use the fix and how to couple it with an external + program. + + :p character(len=*) id: fix ID of fix external instance + :p real(c_double) eng: total energy to be added to the global energy + :to: :cpp:func:`lammps_fix_external_set_energy_global` + +-------- + +.. f:subroutine:: fix_external_set_virial_global(id, virial) + + Set the global virial contribution for a fix external instance with the + given ID. + + .. versionadded:: TBD + + This is a companion function to :f:subr:`set_fix_external_callback` + and :f:func:`fix_external_get_force` to set the contribution to the global + virial from an external program. + + The six values of the *virial* array will be stored in the fix and applied + on the current and all following time steps until changed by another call + to this function. The components of the virial need to be stored in the + following order: *xx*, *yy*, *zz*, *xy*, *xz*, *yz*. In LAMMPS, the virial + is stored internally as `stress*volume` in units of `pressure*volume` as + determined by the current :doc:`units ` settings and is the + **total** contribution. Thus, when running in parallel, all MPI processes + have to call this function with the **same** value, and this will then be + added by fix external. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external code. + + :p character(len=*) id: fix ID of fix external instance + :p real(c_double) virial [dimension(6)]: the six global stress tensor + components to be added to the global virial + :to: :cpp:func:`lammps_fix_external_set_virial_global` + +-------- + +.. f:subroutine:: fix_external_set_energy_peratom(id, eng) + + Set the per-atom energy contribution for a fix external instance with the + given ID. + + .. versionadded:: TBD + + This is a companion function to :f:subr:`set_fix_external_callback` to set + the per-atom energy contribution due to the fix from the external program as + part of the callback function. For this to work, the LAMMPS object must be + passed as part of the *caller* argument when registering the callback + function, or the callback function must otherwise have access to the + LAMMPS object, such as through a module-based pointer. + + .. note:: + + This function is fully independent from + :f:subr:`fix_external_set_energy_global` and will **NOT** add any + contributions to the global energy tally and will **NOT** check whether + the sum of the contributions added here are consistent with the global + added energy. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external code. + + :p character(len=*) id: fix ID of the fix external instance + :p real(c_double) eng [dimension(:)]: array of length *nlocal* containing + the energy to add to the per-atom energy + :to: :cpp:func:`lammps_fix_external_set_energy_peratom` + +-------- + +.. f:subroutine:: set_fix_external_set_virial_peratom(id, virial) + + This is a companion function to :f:subr:`set_fix_external_callback` to set + the per-atom virial contribution due to the fix from the external program as + part of the callback function. For this to work, the LAMMPS object must be + passed as the *caller* argument when registering the callback function. + + .. versionadded:: TBD + + .. note:: + + This function is fully independent from + :f:subr:`fix_external_set_virial_global` and will **NOT** add any + contributions to the global virial tally and **NOT** check whether the + sum of the contributions added here are consistent with the global added + virial. + + The order and units of the per-atom stress tensor elements are the same + as for the global virial. The type and dimensions of the per-atom virial + array must be ``REAL(c_double), DIMENSION(6,nlocal)``. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external program. + + :p character(len=*) id: fix ID of fix external instance + :p real(c_double) virial [dimension(:,:)]: an array of :math:`6 \times{}`\ + *nlocal* components to be added to the per-atom virial + :to: :cpp:func:`lammps_set_virial_peratom` + +-------- + +.. f:subroutine:: fix_external_set_vector_length(id, length) + + Set the vector length for a global vector stored with fix external for + analysis. + + .. versionadded:: TBD + + This is a companion function to :f:subr:`set_fix_external_callback` and + :f:func:`fix_external_get_force` to set the length of a global vector of + properties that will be stored with the fix via + :f:subr:`fix_external_set_vector`. + + This function needs to be called **before** a call to + :f:subr:`fix_external_set_vector` and **before** a run or minimize command. + When running in parallel, it must be called from **all** MPI + processes with the same length argument. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external program. + + :p character(len=*) id: fix ID of fix external instance + :p integer(c_int) length: length of the global vector to be stored with the + fix + :to: :cpp:func:`lammps_fix_external_set_vector_length` + +-------- + +.. f:subroutine:: fix_external_set_vector(id, idx, val) + + Store a global vector value for a fix external instance with the given ID. + + .. versionadded:: TBD + + This is a companion function to :f:subr:`set_fix_external_callback` and + :f:func:`fix_external_get_force` to set the values of a global vector of + properties that will be stored with the fix and can be accessed from + within LAMMPS input commands (e.g., fix ave/time or variables) when used + in a vector context. + + This function needs to be called **after** a call to + :f:subr:`fix_external_set_vector_length` and **before** a run or minimize + command. When running in parallel, it must be called from **all** MPI + processes with the **same** *idx* and *val* parameters. The variable + *val* is assumed to be extensive. + + .. note:: + + The index in the *idx* parameter is 1-based (i.e., the first element + is set with *idx*\ :math:`{} = 1`, and the last element of the vector + with *idx*\ :math:`{} = N`, where :math:`N` is the value of the *length* + parameter of the call to :f:subr:`fix_external_set_vector_length`). + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external code. + + :p character(len=*) id: ID of fix external instance + :p integer(c_int) idx: 1-based index in global vector + :p integer(c_int) val: value to be stored in global vector at index *idx* + :to: :cpp:func:`lammps_fix_external_set_vector` + +-------- + .. f:subroutine:: flush_buffers() This function calls :cpp:func:`lammps_flush_buffers`, which flushes buffered @@ -2130,7 +2759,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 This function can be used from signal handlers or multi-threaded - applications to cleanly terminate an ongoing run. + applications to terminate an ongoing run cleanly. :to: :cpp:func:`lammps_force_timeout` @@ -2169,12 +2798,11 @@ Procedures Bound to the :f:type:`lammps` Derived Type in the event of an error inside of LAMMPS that resulted in a :ref:`C++ exception `. A suitable buffer for a string has to be provided. If the internally-stored error message is longer than the - string and the string does not have ``ALLOCATABLE`` length, it will be - truncated accordingly. The optional argument *status* indicates the - kind of error: a "1" indicates an error that occurred on all MPI ranks and - is often recoverable, while a "2" indicates an abort that would happen only - in a single MPI rank and thus may not be recoverable, as other MPI ranks may - be waiting on the failing MPI rank(s) to send messages. + string, it will be truncated accordingly. The optional argument *status* + indicates the kind of error: a "1" indicates an error that occurred on all + MPI ranks and is often recoverable, while a "2" indicates an abort that + would happen only in a single MPI rank and thus may not be recoverable, as + other MPI ranks may be waiting on the failing MPI rank(s) to send messages. .. note:: diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index d1bb1733fc..9423f0dd33 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -51,6 +51,7 @@ Analysis howto Howto_output Howto_chunk + Howto_grid Howto_temperature Howto_elastic Howto_kappa diff --git a/doc/src/Howto_grid.rst b/doc/src/Howto_grid.rst new file mode 100644 index 0000000000..bd651628e7 --- /dev/null +++ b/doc/src/Howto_grid.rst @@ -0,0 +1,102 @@ +Distributed grids +================= + +.. versionadded:: TBD + +LAMMPS has internal capabilities to create uniformly spaced grids +which overlay the simulation domain. For 2d and 3d simulations these +are 2d and 3d grids respectively. Conceptually a grid can be thought +of as a collection of grid cells. Each grid cell can store one or +more values (data). + +The grid cells and data they store are distributed across processors. +Each processor owns the grid cells (and data) whose center points lie +within the spatial sub-domain of the processor. If needed for its +computations, a processor may also store ghost grid cells with their +data. + +Distributed grids can overlay orthogonal or triclinic simulation +boxes; see the :doc:`Howto triclinic ` doc page for +an explanation of the latter. For a triclinic box, the grid cell +shape conforms to the shape of the simulation domain, +e.g. parallelograms instead of rectangles in 2d. + +If the box size or shape changes during a simulation, the grid changes +with it, so that it always overlays the entire simulation domain. For +non-periodic dimensions, the grid size in that dimension matches the +box size, as set by the :doc:`boundary ` command for fixed +or shrink-wrapped boundaries. + +If load-balancing is invoked by the :doc:`balance ` or +:doc:`fix balance ` commands, then the sub-domain owned +by a processor can change which may also change which grid cells they +own. + +Post-processing and visualization of grid cell data can be enabled by +the :doc:`dump grid `, :doc:`dump grid/vtk `, and +:doc:`dump image ` commands. The latter has an optional +*grid* keyword. The `OVITO visualization tool +`_ also plans (as of Nov 2022) to add support +for visualizing grid cell data (along with atoms) using :doc:`dump +grid ` output files as input. + +.. note:: + + For developers, distributed grids are implemented within the code via + two classes: Grid2d and Grid3d. These partition the grid across + processors and have methods which allow forward and reverse + communication of ghost grid data as well as load balancing. If you + write a new compute or fix which needs a distributed grid, these are + the classes to look at. A new pair style could use a distributed + grid by having a fix define it. Please see the section on + :doc:`using distributed grids within style classes ` + for a detailed description. + +---------- + +These are the commands which currently define or use distributed +grids: + +* :doc:`fix ttm/grid ` - store electron temperature on grid +* :doc:`fix ave/grid ` - time average per-atom or per-grid values +* :doc:`compute property/grid ` - generate grid IDs and coords +* :doc:`dump grid ` - output per-grid values in LAMMPS format +* :doc:`dump grid/vtk ` - output per-grid values in VTK format +* :doc:`dump image grid ` - include colored grid in output images +* :doc:`pair_style amoeba ` - FFT grids +* :doc:`kspace_style pppm ` (and variants) - FFT grids +* :doc:`kspace_style msm ` (and variants) - MSM grids + +The grids used by the :doc:`kspace_style ` can not be +referenced by an input script. However the grids and data created and +used by the other commands can be. + +A compute or fix command may create one or more grids (of different +sizes). Each grid can store one or more data fields. A data field +can be a single value per grid point (per-grid vector) or multiple +values per grid point (per-grid array). See the :doc:`Howto output +` doc page for an explanation of how per-grid data can +be generated by some commands and used by other commands. + +A command accesses grid data from a compute or fix using a *grid +reference* with the following syntax: + +* c_ID:gname:dname +* c_ID:gname:dname[I] +* f_ID:gname:dname +* f_ID:gname:dname[I] + +The prefix "c\_" or "f\_" refers to the ID of the compute or fix; gname is +the name of the grid, which is assigned by the compute or fix; dname is +the name of the data field, which is also assigned by the compute or +fix. + +If the data field is a per-grid vector (one value per grid point), +then no brackets are used to access the values. If the data field is +a per-grid array (multiple values per grid point), then brackets are +used to specify the column I of the array. I ranges from 1 to Ncol +inclusive, where Ncol is the number of columns in the array and is +defined by the compute or fix. + +Currently, there are no per-grid variables implemented in LAMMPS. We +may add this feature at some point. diff --git a/doc/src/Howto_output.rst b/doc/src/Howto_output.rst index d17b865bbd..771ecad8f0 100644 --- a/doc/src/Howto_output.rst +++ b/doc/src/Howto_output.rst @@ -22,14 +22,17 @@ commands you specify. As discussed below, LAMMPS gives you a variety of ways to determine what quantities are computed and printed when the thermodynamics, dump, or fix commands listed above perform output. Throughout this -discussion, note that users can also :doc:`add their own computes and fixes to LAMMPS ` which can then generate values that can then be -output with these commands. +discussion, note that users can also :doc:`add their own computes and +fixes to LAMMPS ` which can then generate values that can then +be output with these commands. -The following sub-sections discuss different LAMMPS command related +The following sub-sections discuss different LAMMPS commands related to output and the kind of data they operate on and produce: -* :ref:`Global/per-atom/local data ` +* :ref:`Global/per-atom/local/per-grid data ` * :ref:`Scalar/vector/array data ` +* :ref:`Per-grid data ` +* :ref:`Disambiguation ` * :ref:`Thermodynamic output ` * :ref:`Dump file output ` * :ref:`Fixes that write output files ` @@ -42,27 +45,32 @@ to output and the kind of data they operate on and produce: .. _global: -Global/per-atom/local data --------------------------- +Global/per-atom/local/per-grid data +----------------------------------- -Various output-related commands work with three different styles of -data: global, per-atom, or local. A global datum is one or more -system-wide values, e.g. the temperature of the system. A per-atom -datum is one or more values per atom, e.g. the kinetic energy of each -atom. Local datums are calculated by each processor based on the -atoms it owns, but there may be zero or more per atom, e.g. a list of -bond distances. +Various output-related commands work with four different styles of +data: global, per-atom, local, and per-grid. A global datum is one or +more system-wide values, e.g. the temperature of the system. A +per-atom datum is one or more values per atom, e.g. the kinetic energy +of each atom. Local datums are calculated by each processor based on +the atoms it owns, but there may be zero or more per atom, e.g. a list +of bond distances. + +A per-grid datum is one or more values per grid cell, for a grid which +overlays the simulation domain. The grid cells and the data they +store are distributed across processors; each processor owns the grid +cells whose center point falls within its sub-domain. .. _scalar: Scalar/vector/array data ------------------------ -Global, per-atom, and local datums can each come in three kinds: a -single scalar value, a vector of values, or a 2d array of values. The -doc page for a "compute" or "fix" or "variable" that generates data -will specify both the style and kind of data it produces, e.g. a -per-atom vector. +Global, per-atom, and local datums can come in three kinds: a single +scalar value, a vector of values, or a 2d array of values. The doc +page for a "compute" or "fix" or "variable" that generates data will +specify both the style and kind of data it produces, e.g. a per-atom +vector. When a quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -83,6 +91,18 @@ the dimension twice (array -> scalar). Thus a command that uses scalar values as input can typically also process elements of a vector or array. +.. _grid: + +Per-grid data +------------------------ + +Per-grid data can come in two kinds: a vector of values (one per grid +cekk), or a 2d array of values (multiple values per grid ckk). The +doc page for a "compute" or "fix" that generates data will specify +names for both the grid(s) and datum(s) it produces, e.g. per-grid +vectors or arrays, which can be referenced by other commands. See the +:doc:`Howto grid ` doc page for more details. + .. _disambiguation: Disambiguation @@ -90,15 +110,15 @@ Disambiguation Some computes and fixes produce data in multiple styles, e.g. a global scalar and a per-atom vector. Usually the context in which the input -script references the data determines which style is meant. Example: if -a compute provides both a global scalar and a per-atom vector, the +script references the data determines which style is meant. Example: +if a compute provides both a global scalar and a per-atom vector, the former will be accessed by using ``c_ID`` in an equal-style variable, while the latter will be accessed by using ``c_ID`` in an atom-style -variable. Note that atom-style variable formulas can also access global -scalars, but in this case it is not possible to do directly because of -the ambiguity. Instead, an equal-style variable can be defined which -accesses the global scalar, and that variable used in the atom-style -variable formula in place of ``c_ID``. +variable. Note that atom-style variable formulas can also access +global scalars, but in this case it is not possible to do this +directly because of the ambiguity. Instead, an equal-style variable +can be defined which accesses the global scalar, and that variable can +be used in the atom-style variable formula in place of ``c_ID``. .. _thermo: @@ -107,15 +127,14 @@ Thermodynamic output The frequency and format of thermodynamic output is set by the :doc:`thermo `, :doc:`thermo_style `, and -:doc:`thermo_modify ` commands. The -:doc:`thermo_style ` command also specifies what values -are calculated and written out. Pre-defined keywords can be specified -(e.g. press, etotal, etc). Three additional kinds of keywords can -also be specified (c_ID, f_ID, v_name), where a :doc:`compute ` -or :doc:`fix ` or :doc:`variable ` provides the value to be -output. In each case, the compute, fix, or variable must generate -global values for input to the :doc:`thermo_style custom ` -command. +:doc:`thermo_modify ` commands. The :doc:`thermo_style +` command also specifies what values are calculated and +written out. Pre-defined keywords can be specified (e.g. press, etotal, +etc). Three additional kinds of keywords can also be specified (c_ID, +f_ID, v_name), where a :doc:`compute ` or :doc:`fix ` or +:doc:`variable ` provides the value to be output. In each +case, the compute, fix, or variable must generate global values for +input to the :doc:`thermo_style custom ` command. Note that thermodynamic output values can be "extensive" or "intensive". The former scale with the number of atoms in the system @@ -141,9 +160,10 @@ There is also a :doc:`dump custom ` format where the user specifies what values are output with each atom. Pre-defined atom attributes can be specified (id, x, fx, etc). Three additional kinds of keywords can also be specified (c_ID, f_ID, v_name), where a -:doc:`compute ` or :doc:`fix ` or :doc:`variable ` -provides the values to be output. In each case, the compute, fix, or -variable must generate per-atom values for input to the :doc:`dump custom ` command. +:doc:`compute ` or :doc:`fix ` or :doc:`variable +` provides the values to be output. In each case, the +compute, fix, or variable must generate per-atom values for input to +the :doc:`dump custom ` command. There is also a :doc:`dump local ` format where the user specifies what local values to output. A pre-defined index keyword can be @@ -154,18 +174,23 @@ provides the values to be output. In each case, the compute or fix must generate local values for input to the :doc:`dump local ` command. +There is also a :doc:`dump grid ` format where the user +specifies what per-grid values to output from computes or fixes that +generate per-grid data. + .. _fixoutput: Fixes that write output files ----------------------------- Several fixes take various quantities as input and can write output -files: :doc:`fix ave/time `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, -:doc:`fix ave/correlate `, and :doc:`fix print `. +files: :doc:`fix ave/time `, :doc:`fix ave/chunk +`, :doc:`fix ave/histo `, :doc:`fix +ave/correlate `, and :doc:`fix print `. -The :doc:`fix ave/time ` command enables direct output to -a file and/or time-averaging of global scalars or vectors. The user -specifies one or more quantities as input. These can be global +The :doc:`fix ave/time ` command enables direct output +to a file and/or time-averaging of global scalars or vectors. The +user specifies one or more quantities as input. These can be global :doc:`compute ` values, global :doc:`fix ` values, or :doc:`variables ` of any style except the atom style which produces per-atom values. Since a variable can refer to keywords used @@ -184,8 +209,14 @@ atoms, e.g. individual molecules. The per-atom quantities can be atom density (mass or number) or atom attributes such as position, velocity, force. They can also be per-atom quantities calculated by a :doc:`compute `, by a :doc:`fix `, or by an atom-style -:doc:`variable `. The chunk-averaged output of this fix can -also be used as input to other output commands. +:doc:`variable `. The chunk-averaged output of this fix is +global and can also be used as input to other output commands. + +Note that the :doc:`fix ave/grid ` command can also +average the same per-atom quantities within spatial bins, but it does +this for a distributed grid whose grid cells are owned by different +processors. It outputs per-grid data, not global data, so it is more +efficient for large numbers of averaging bins. The :doc:`fix ave/histo ` command enables direct output to a file of histogrammed quantities, which can be global or per-atom @@ -202,38 +233,53 @@ written to the screen and log file or to a separate file, periodically during a running simulation. The line can contain one or more :doc:`variable ` values for any style variable except the vector or atom styles). As explained above, variables themselves can -contain references to global values generated by :doc:`thermodynamic keywords `, :doc:`computes `, -:doc:`fixes `, or other :doc:`variables `, or to per-atom -values for a specific atom. Thus the :doc:`fix print ` -command is a means to output a wide variety of quantities separate -from normal thermodynamic or dump file output. +contain references to global values generated by :doc:`thermodynamic +keywords `, :doc:`computes `, :doc:`fixes +`, or other :doc:`variables `, or to per-atom values +for a specific atom. Thus the :doc:`fix print ` command is +a means to output a wide variety of quantities separate from normal +thermodynamic or dump file output. .. _computeoutput: Computes that process output quantities --------------------------------------- -The :doc:`compute reduce ` and :doc:`compute reduce/region ` commands take one or more per-atom -or local vector quantities as inputs and "reduce" them (sum, min, max, +The :doc:`compute reduce ` and :doc:`compute +reduce/region ` commands take one or more per-atom or +local vector quantities as inputs and "reduce" them (sum, min, max, ave) to scalar quantities. These are produced as output values which can be used as input to other output commands. -The :doc:`compute slice ` command take one or more global -vector or array quantities as inputs and extracts a subset of their -values to create a new vector or array. These are produced as output -values which can be used as input to other output commands. +The :doc:`compute slice ` command take one or more +global vector or array quantities as inputs and extracts a subset of +their values to create a new vector or array. These are produced as +output values which can be used as input to other output commands. -The :doc:`compute property/atom ` command takes a -list of one or more pre-defined atom attributes (id, x, fx, etc) and +The :doc:`compute property/atom ` command takes +a list of one or more pre-defined atom attributes (id, x, fx, etc) and stores the values in a per-atom vector or array. These are produced as output values which can be used as input to other output commands. -The list of atom attributes is the same as for the :doc:`dump custom ` command. +The list of atom attributes is the same as for the :doc:`dump custom +` command. -The :doc:`compute property/local ` command takes -a list of one or more pre-defined local attributes (bond info, angle -info, etc) and stores the values in a local vector or array. These -are produced as output values which can be used as input to other -output commands. +The :doc:`compute property/local ` command +takes a list of one or more pre-defined local attributes (bond info, +angle info, etc) and stores the values in a local vector or array. +These are produced as output values which can be used as input to +other output commands. + +The :doc:`compute property/grid ` command takes +a list of one or more pre-defined per-grid attributes (id, grid cell +coords, etc) and stores the values in a per-grid vector or array. +These are produced as output values which can be used as input to the +:doc:`dump grid ` command. + +The :doc:`compute property/chunk ` command +takes a list of one or more pre-defined chunk attributes (id, count, +coords for spatial bins) and stores the values in a global vector or +array. These are produced as output values which can be used as input +to other output commands. .. _fixprocoutput: @@ -247,18 +293,42 @@ a time. The :doc:`fix ave/atom ` command performs time-averaging of per-atom vectors. The per-atom quantities can be atom attributes such as position, velocity, force. They can also be per-atom -quantities calculated by a :doc:`compute `, by a -:doc:`fix `, or by an atom-style :doc:`variable `. The +quantities calculated by a :doc:`compute `, by a :doc:`fix +`, or by an atom-style :doc:`variable `. The time-averaged per-atom output of this fix can be used as input to other output commands. -The :doc:`fix store/state ` command can archive one or -more per-atom attributes at a particular time, so that the old values -can be used in a future calculation or output. The list of atom -attributes is the same as for the :doc:`dump custom ` command, -including per-atom quantities calculated by a :doc:`compute `, -by a :doc:`fix `, or by an atom-style :doc:`variable `. -The output of this fix can be used as input to other output commands. +The :doc:`fix store/state ` command can archive one +or more per-atom attributes at a particular time, so that the old +values can be used in a future calculation or output. The list of +atom attributes is the same as for the :doc:`dump custom ` +command, including per-atom quantities calculated by a :doc:`compute +`, by a :doc:`fix `, or by an atom-style :doc:`variable +`. The output of this fix can be used as input to other +output commands. + +The :doc:`fix ave/grid ` command performs time-averaging +of either per-atom or per-grid data. + +For per-atom data it performs averaging for the atoms within each grid +cell, similar to the :doc:`fix ave/chunk ` command when +its chunks are defined as regular 2d or 3d bins. The per-atom +quantities can be atom density (mass or number) or atom attributes +such as position, velocity, force. They can also be per-atom +quantities calculated by a :doc:`compute `, by a :doc:`fix +`, or by an atom-style :doc:`variable `. + +The chief difference between the :doc:`fix ave/grid ` +and :doc:`fix ave/chunk ` commands when used in this +context is that the former uses a distributed grid, while the latter +uses a global grid. Distributed means that each processor owns the +subset of grid cells within its sub-domain. Global means that each +processor owns a copy of the entire grid. The :doc:`fix ave/grid +` command is thus more efficient for large grids. + +For per-grid data, the :doc:`fix ave/grid ` command +takes inputs for grid data produced by other computes or fixes and +averages the values for each grid point over time. .. _compute: @@ -266,24 +336,25 @@ Computes that generate values to output --------------------------------------- Every :doc:`compute ` in LAMMPS produces either global or -per-atom or local values. The values can be scalars or vectors or -arrays of data. These values can be output using the other commands -described in this section. The page for each compute command +per-atom or local or per-grid values. The values can be scalars or +vectors or arrays of data. These values can be output using the other +commands described in this section. The page for each compute command describes what it produces. Computes that produce per-atom or local -values have the word "atom" or "local" in their style name. Computes -without the word "atom" or "local" produce global values. +or per-grid values have the word "atom" or "local" or "grid as the +last word in their style name. Computes without the word "atom" or +"local" or "grid" produce global values. .. _fix: Fixes that generate values to output ------------------------------------ -Some :doc:`fixes ` in LAMMPS produces either global or per-atom or -local values which can be accessed by other commands. The values can -be scalars or vectors or arrays of data. These values can be output -using the other commands described in this section. The page for -each fix command tells whether it produces any output quantities and -describes them. +Some :doc:`fixes ` in LAMMPS produces either global or per-atom +or local or per-grid values which can be accessed by other commands. +The values can be scalars or vectors or arrays of data. These values +can be output using the other commands described in this section. The +page for each fix command tells whether it produces any output +quantities and describes them. .. _variable: @@ -300,6 +371,8 @@ computes, fixes, and other variables. The values generated by variables can be used as input to and thus output by the other commands described in this section. +Per-grid variables have not (yet) been implemented. + .. _table: Summary table of output options and data flow between commands @@ -319,44 +392,52 @@ Also note that, as described above, when a command takes a scalar as input, that could be an element of a vector or array. Likewise a vector input could be a column of an array. -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| Command | Input | Output | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`thermo_style custom ` | global scalars | screen, log file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`dump custom ` | per-atom vectors | dump file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`dump local ` | local vectors | dump file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix print ` | global scalar from variable | screen, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`print ` | global scalar from variable | screen | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`computes ` | N/A | global/per-atom/local scalar/vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fixes ` | N/A | global/per-atom/local scalar/vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`variables ` | global scalars and vectors, per-atom vectors | global scalar and vector, per-atom vector | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute reduce ` | per-atom/local vectors | global scalar/vector | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute slice ` | global vectors/arrays | global vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute property/atom ` | per-atom vectors | per-atom vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute property/local ` | local vectors | local vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix vector ` | global scalars | global vector | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/atom ` | per-atom vectors | per-atom vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/time ` | global scalars/vectors | global scalar/vector/array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/chunk ` | per-atom vectors | global array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/histo ` | global/per-atom/local scalars and vectors | global array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/correlate ` | global scalars | global array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix store/state ` | per-atom vectors | per-atom vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| Command | Input | Output | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`thermo_style custom ` | global scalars | screen, log file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`dump custom ` | per-atom vectors | dump file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`dump local ` | local vectors | dump file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`dump grid ` | per-grid vectors | dump file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix print ` | global scalar from variable | screen, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`print ` | global scalar from variable | screen | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`computes ` | N/A | global/per-atom/local/per-grid scalar/vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fixes ` | N/A | global/per-atom/local/per-grid scalar/vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`variables ` | global scalars and vectors, per-atom vectors | global scalar and vector, per-atom vector | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute reduce ` | per-atom/local vectors | global scalar/vector | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute slice ` | global vectors/arrays | global vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/atom ` | N/A | per-atom vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/local ` | N/A | local vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/grid ` | N/A | per-grid vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/chunk ` | N/A | global vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix vector ` | global scalars | global vector | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/atom ` | per-atom vectors | per-atom vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/time ` | global scalars/vectors | global scalar/vector/array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/chunk ` | per-atom vectors | global array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/grid ` | per-atom vectors or per-grid vectors | per-grid vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/histo ` | global/per-atom/local scalars and vectors | global array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/correlate ` | global scalars | global array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix store/state ` | per-atom vectors | per-atom vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst index 6c788e2365..a182d4a050 100644 --- a/doc/src/Howto_pylammps.rst +++ b/doc/src/Howto_pylammps.rst @@ -152,14 +152,14 @@ Creating a new instance of PyLammps To create a PyLammps object you need to first import the class from the lammps module. By using the default constructor, a new *lammps* instance is created. -.. code-block:: Python +.. code-block:: python from lammps import PyLammps L = PyLammps() You can also initialize PyLammps on top of this existing *lammps* object: -.. code-block:: Python +.. code-block:: python from lammps import lammps, PyLammps lmp = lammps() @@ -180,14 +180,14 @@ For instance, let's take the following LAMMPS command: In the original interface this command can be executed with the following Python code if *L* was a lammps instance: -.. code-block:: Python +.. code-block:: python L.command("region box block 0 10 0 5 -0.5 0.5") With the PyLammps interface, any command can be split up into arbitrary parts separated by white-space, passed as individual arguments to a region method. -.. code-block:: Python +.. code-block:: python L.region("box block", 0, 10, 0, 5, -0.5, 0.5) @@ -199,14 +199,14 @@ The benefit of this approach is avoiding redundant command calls and easier parameterization. In the original interface parameterization needed to be done manually by creating formatted strings. -.. code-block:: Python +.. code-block:: python L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) In contrast, methods of PyLammps accept parameters directly and will convert them automatically to a final command string. -.. code-block:: Python +.. code-block:: python L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) @@ -256,7 +256,7 @@ LAMMPS variables can be both defined and accessed via the PyLammps interface. To define a variable you can use the :doc:`variable ` command: -.. code-block:: Python +.. code-block:: python L.variable("a index 2") @@ -265,14 +265,14 @@ A dictionary of all variables is returned by L.variables you can access an individual variable by retrieving a variable object from the L.variables dictionary by name -.. code-block:: Python +.. code-block:: python a = L.variables['a'] The variable value can then be easily read and written by accessing the value property of this object. -.. code-block:: Python +.. code-block:: python print(a.value) a.value = 4 @@ -284,7 +284,7 @@ LAMMPS expressions can be immediately evaluated by using the eval method. The passed string parameter can be any expression containing global thermo values, variables, compute or fix data. -.. code-block:: Python +.. code-block:: python result = L.eval("ke") # kinetic energy result = L.eval("pe") # potential energy @@ -298,7 +298,7 @@ All atoms in the current simulation can be accessed by using the L.atoms list. Each element of this list is an object which exposes its properties (id, type, position, velocity, force, etc.). -.. code-block:: Python +.. code-block:: python # access first atom L.atoms[0].id @@ -311,7 +311,7 @@ position, velocity, force, etc.). Some properties can also be used to set: -.. code-block:: Python +.. code-block:: python # set position in 2D simulation L.atoms[0].position = (1.0, 0.0) @@ -328,7 +328,7 @@ after a run via the L.runs list. This list contains a growing list of run data. The first element is the output of the first run, the second element that of the second run. -.. code-block:: Python +.. code-block:: python L.run(1000) L.runs[0] # data of first 1000 time steps @@ -339,14 +339,14 @@ the second run. Each run contains a dictionary of all trajectories. Each trajectory is accessible through its thermo name: -.. code-block:: Python +.. code-block:: python L.runs[0].thermo.Step # list of time steps in first run L.runs[0].thermo.Ke # list of kinetic energy values in first run Together with matplotlib plotting data out of LAMMPS becomes simple: -.. code-block:: Python +.. code-block:: python import matplotlib.plot as plt steps = L.runs[0].thermo.Step @@ -406,7 +406,7 @@ Four atoms are placed in the simulation and the dihedral potential is applied on them using a datafile. Then one of the atoms is rotated along the central axis by setting its position from Python, which changes the dihedral angle. -.. code-block:: Python +.. code-block:: python phi = [d \* math.pi / 180 for d in range(360)] @@ -439,7 +439,7 @@ Initially, a 2D system is created in a state with minimal energy. It is then disordered by moving each atom by a random delta. -.. code-block:: Python +.. code-block:: python random.seed(27848) deltaperturb = 0.2 @@ -458,7 +458,7 @@ It is then disordered by moving each atom by a random delta. Finally, the Monte Carlo algorithm is implemented in Python. It continuously moves random atoms by a random delta and only accepts certain moves. -.. code-block:: Python +.. code-block:: python estart = L.eval("pe") elast = estart @@ -517,7 +517,7 @@ PyLammps can be run in parallel using mpi4py. This python package can be install The following is a short example which reads in an existing LAMMPS input file and executes it in parallel. You can find in.melt in the examples/melt folder. -.. code-block:: Python +.. code-block:: python from mpi4py import MPI from lammps import PyLammps diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index 18a5dfd775..3fe630a120 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -43,7 +43,7 @@ JSON "ke": $(ke) }""" file current_state.json screen no -.. code-block:: JSON +.. code-block:: json :caption: current_state.json { diff --git a/doc/src/Library_config.rst b/doc/src/Library_config.rst index 04b12f35de..481edcee7c 100644 --- a/doc/src/Library_config.rst +++ b/doc/src/Library_config.rst @@ -39,7 +39,7 @@ crashes within LAMMPS may be recovered from by enabling :ref:`exceptions `, avoiding them proactively is a safer approach. -.. code-block:: C +.. code-block:: c :caption: Example for using configuration settings functions #include "library.h" diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst index 8ccc2e80ce..546db9b3be 100644 --- a/doc/src/Library_create.rst +++ b/doc/src/Library_create.rst @@ -22,7 +22,7 @@ as the "handle" argument in subsequent function calls until that instance is destroyed by calling :cpp:func:`lammps_close`. Here is a simple example demonstrating its use: -.. code-block:: C +.. code-block:: c #include "library.h" #include diff --git a/doc/src/Library_execute.rst b/doc/src/Library_execute.rst index 201d9c01b0..44b601ba4c 100644 --- a/doc/src/Library_execute.rst +++ b/doc/src/Library_execute.rst @@ -30,7 +30,7 @@ be included in the file or strings, and expansion of variables with ``${name}`` or ``$(expression)`` syntax is performed. Below is a short example using some of these functions. -.. code-block:: C +.. code-block:: c /* define to make the otherwise hidden prototype for "lammps_open()" visible */ #define LAMMPS_LIB_MPI diff --git a/doc/src/Library_properties.rst b/doc/src/Library_properties.rst index dfd72adc95..b3a8f9ea5a 100644 --- a/doc/src/Library_properties.rst +++ b/doc/src/Library_properties.rst @@ -32,7 +32,7 @@ indexed accordingly. Per-atom data can change sizes and ordering at every neighbor list rebuild or atom sort event as atoms migrate between sub-domains and processors. -.. code-block:: C +.. code-block:: c #include "library.h" #include diff --git a/doc/src/Library_utility.rst b/doc/src/Library_utility.rst index 9d16daae0b..e555b79c0b 100644 --- a/doc/src/Library_utility.rst +++ b/doc/src/Library_utility.rst @@ -7,6 +7,7 @@ functions. They do not directly call the LAMMPS library. - :cpp:func:`lammps_encode_image_flags` - :cpp:func:`lammps_decode_image_flags` - :cpp:func:`lammps_set_fix_external_callback` +- :cpp:func:`lammps_fix_external_get_force` - :cpp:func:`lammps_fix_external_set_energy_global` - :cpp:func:`lammps_fix_external_set_energy_peratom` - :cpp:func:`lammps_fix_external_set_virial_global` @@ -44,6 +45,11 @@ where such memory buffers were allocated that require the use of ----------------------- +.. doxygenfunction:: lammps_fix_external_get_force + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_fix_external_set_energy_global :project: progguide diff --git a/doc/src/Modify_bond.rst b/doc/src/Modify_bond.rst index 682237b8bd..58b08de81b 100644 --- a/doc/src/Modify_bond.rst +++ b/doc/src/Modify_bond.rst @@ -13,24 +13,65 @@ Here is a brief description of common methods you define in your new derived class. See bond.h, angle.h, dihedral.h, and improper.h for details and specific additional methods. -+-----------------------+---------------------------------------------------------------------------------------+ -| init | check if all coefficients are set, calls *init_style* (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ -| init_style | check if style specific conditions are met (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ -| compute | compute the molecular interactions (required) | -+-----------------------+---------------------------------------------------------------------------------------+ -| settings | apply global settings for all types (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ -| coeff | set coefficients for one type (required) | -+-----------------------+---------------------------------------------------------------------------------------+ -| equilibrium_distance | length of bond, used by SHAKE (required, bond only) | -+-----------------------+---------------------------------------------------------------------------------------+ -| equilibrium_angle | opening of angle, used by SHAKE (required, angle only) | -+-----------------------+---------------------------------------------------------------------------------------+ -| write & read_restart | writes/reads coeffs to restart files (required) | -+-----------------------+---------------------------------------------------------------------------------------+ -| single | force (bond only) and energy of a single bond or angle (required, bond or angle only) | -+-----------------------+---------------------------------------------------------------------------------------+ -| memory_usage | tally memory allocated by the style (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ ++-----------------------+---------------------------------------------------------------------+ +| Required | "pure" methods that *must* be overridden in a derived class | ++=======================+=====================================================================+ +| compute | compute the molecular interactions for all listed items | ++-----------------------+---------------------------------------------------------------------+ +| coeff | set coefficients for one type | ++-----------------------+---------------------------------------------------------------------+ +| equilibrium_distance | length of bond, used by SHAKE (bond styles only) | ++-----------------------+---------------------------------------------------------------------+ +| equilibrium_angle | opening of angle, used by SHAKE (angle styles only) | ++-----------------------+---------------------------------------------------------------------+ +| write & read_restart | writes/reads coeffs to restart files | ++-----------------------+---------------------------------------------------------------------+ +| single | force/r (bond styles only) and energy of a single bond or angle | ++-----------------------+---------------------------------------------------------------------+ + + ++--------------------------------+----------------------------------------------------------------------+ +| Optional | methods that have a default or dummy implementation | ++================================+======================================================================+ +| init | check if all coefficients are set, calls init_style() | ++--------------------------------+----------------------------------------------------------------------+ +| init_style | check if style specific conditions are met | ++--------------------------------+----------------------------------------------------------------------+ +| settings | apply global settings for all types | ++--------------------------------+----------------------------------------------------------------------+ +| write & read_restart_settings | writes/reads global style settings to restart files | ++--------------------------------+----------------------------------------------------------------------+ +| write_data | write corresponding Coeffs section(s) in data file | ++--------------------------------+----------------------------------------------------------------------+ +| memory_usage | tally memory allocated by the style | ++--------------------------------+----------------------------------------------------------------------+ +| extract | provide access to internal data (bond or angle styles only) | ++--------------------------------+----------------------------------------------------------------------+ +| reinit | reset all type-based parameters, called by fix adapt (bonds only) | ++--------------------------------+----------------------------------------------------------------------+ +| pack & unpack_forward_comm | copy data to and from buffer in forward communication (bonds only) | ++--------------------------------+----------------------------------------------------------------------+ +| pack & unpack_reverse_comm | copy data to and from buffer in reverse communication (bonds only) | ++--------------------------------+----------------------------------------------------------------------+ + +Here is a list of flags or settings that should be set in the +constructor of the derived class when they differ from the default +setting. + ++---------------------------------+------------------------------------------------------------------------------+---------+ +| Name of flag | Description | default | ++=================================+==============================================================================+=========+ +| writedata | 1 if write_data() is implemented | 1 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| single_extra | number of extra single values calculated (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| partial_flag | 1 if bond type can be set to 0 and deleted (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| reinitflag | 1 if style has reinit() and is compatible with fix adapt | 1 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| comm_forward | size of buffer (in doubles) for forward communication (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| comm_reverse | size of buffer (in doubles) for reverse communication (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| comm_reverse_off | size of buffer for reverse communication with newton off (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst index 6913204504..38f5ade567 100644 --- a/doc/src/Modify_pair.rst +++ b/doc/src/Modify_pair.rst @@ -1,35 +1,121 @@ Pair styles =========== -Classes that compute pairwise interactions are derived from the Pair -class. In LAMMPS, pairwise calculation include many-body potentials -such as EAM or Tersoff where particles interact without a static bond -topology. New styles can be created to add new pair potentials to -LAMMPS. +Classes that compute pairwise non-bonded interactions are derived from +the Pair class. In LAMMPS, pairwise calculation include many-body +potentials such as EAM, Tersoff, or ReaxFF where particles interact +without an explicit bond topology but include interactions beyond +pairwise non-bonded contributions. New styles can be created to add +support for additional pair potentials to LAMMPS. When the +modifications are small, sometimes it is more effective to derive from +an existing pair style class. This latter approach is also used by +:doc:`Accelerator packages ` where the accelerated style +names differ from their base classes by an appended suffix. -Pair_lj_cut.cpp is a simple example of a Pair class, though it -includes some optional methods to enable its use with rRESPA. +The file ``src/pair_lj_cut.cpp`` is an example of a Pair class with a +very simple potential function. It includes several optional methods to +enable its use with :doc:`run_style respa ` and :doc:`compute +group/group `. -Here is a brief description of the class methods in pair.h: +Here is a brief list of some the class methods in the Pair class that +*must* be or *may* be overridden in a derived class. +---------------------------------+---------------------------------------------------------------------+ +| Required | "pure" methods that *must* be overridden in a derived class | ++=================================+=====================================================================+ | compute | workhorse routine that computes pairwise interactions | +---------------------------------+---------------------------------------------------------------------+ -| settings | reads the input script line with arguments you define | +| settings | processes the arguments to the pair_style command | +---------------------------------+---------------------------------------------------------------------+ -| coeff | set coefficients for one i,j type pair | -+---------------------------------+---------------------------------------------------------------------+ -| init_one | perform initialization for one i,j type pair | -+---------------------------------+---------------------------------------------------------------------+ -| init_style | initialization specific to this pair style | -+---------------------------------+---------------------------------------------------------------------+ -| write & read_restart | write/read i,j pair coeffs to restart files | -+---------------------------------+---------------------------------------------------------------------+ -| write & read_restart_settings | write/read global settings to restart files | -+---------------------------------+---------------------------------------------------------------------+ -| single | force/r and energy of a single pairwise interaction between 2 atoms | -+---------------------------------+---------------------------------------------------------------------+ -| compute_inner/middle/outer | versions of compute used by rRESPA | +| coeff | set coefficients for one i,j type pair, called from pair_coeff | +---------------------------------+---------------------------------------------------------------------+ -The inner/middle/outer routines are optional. ++---------------------------------+----------------------------------------------------------------------+ +| Optional | methods that have a default or dummy implementation | ++=================================+======================================================================+ +| init_one | perform initialization for one i,j type pair | ++---------------------------------+----------------------------------------------------------------------+ +| init_style | style initialization: request neighbor list(s), error checks | ++---------------------------------+----------------------------------------------------------------------+ +| init_list | Neighbor class callback function to pass neighbor list to pair style | ++---------------------------------+----------------------------------------------------------------------+ +| single | force/r and energy of a single pairwise interaction between 2 atoms | ++---------------------------------+----------------------------------------------------------------------+ +| compute_inner/middle/outer | versions of compute used by rRESPA | ++---------------------------------+----------------------------------------------------------------------+ +| memory_usage | return estimated amount of memory used by the pair style | ++---------------------------------+----------------------------------------------------------------------+ +| modify_params | process arguments to pair_modify command | ++---------------------------------+----------------------------------------------------------------------+ +| extract | provide access to internal scalar or per-type data like cutoffs | ++---------------------------------+----------------------------------------------------------------------+ +| extract_peratom | provide access to internal per-atom data | ++---------------------------------+----------------------------------------------------------------------+ +| setup | initialization at the beginning of a run | ++---------------------------------+----------------------------------------------------------------------+ +| finish | called at the end of a run, e.g. to print | ++---------------------------------+----------------------------------------------------------------------+ +| write & read_restart | write/read i,j pair coeffs to restart files | ++---------------------------------+----------------------------------------------------------------------+ +| write & read_restart_settings | write/read global settings to restart files | ++---------------------------------+----------------------------------------------------------------------+ +| write_data | write Pair Coeffs section to data file | ++---------------------------------+----------------------------------------------------------------------+ +| write_data_all | write PairIJ Coeffs section to data file | ++---------------------------------+----------------------------------------------------------------------+ +| pack & unpack_forward_comm | copy data to and from buffer if style uses forward communication | ++---------------------------------+----------------------------------------------------------------------+ +| pack & unpack_reverse_comm | copy data to and from buffer if style uses reverse communication | ++---------------------------------+----------------------------------------------------------------------+ +| reinit | reset all type-based parameters, called by fix adapt for example | ++---------------------------------+----------------------------------------------------------------------+ +| reset_dt | called when the time step is changed by timestep or fix reset/dt | ++---------------------------------+----------------------------------------------------------------------+ + +Here is a list of flags or settings that should be set in the +constructor of the derived pair class when they differ from the default +setting. + ++---------------------------------+-------------------------------------------------------------+---------+ +| Name of flag | Description | default | ++=================================+=============================================================+=========+ +| single_enable | 1 if single() method is implemented, 0 if missing | 1 | ++---------------------------------+-------------------------------------------------------------+---------+ +| respa_enable | 1 if pair style has compute_inner/middle/outer() | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| restartinfo | 1 if pair style writes its settings to a restart | 1 | ++---------------------------------+-------------------------------------------------------------+---------+ +| one_coeff | 1 if only a pair_coeff * * command is allowed | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| manybody_flag | 1 if pair style is a manybody potential | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| unit_convert_flag | value != 0 indicates support for unit conversion | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| no_virial_fdotr_compute | 1 if pair style does not call virial_fdotr_compute() | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| writedata | 1 if write_data() and write_data_all() are implemented | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| comm_forward | size of buffer (in doubles) for forward communication | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| comm_reverse | size of buffer (in doubles) for reverse communication | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| ghostneigh | 1 if cutghost is set and style uses neighbors of ghosts | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| finitecutflag | 1 if cutoff depends on diameter of atoms | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| reinitflag | 1 if style has reinit() and is compatible with fix adapt | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| ewaldflag | 1 if compatible with kspace_style ewald | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| pppmflag | 1 if compatible with kspace_style pppm | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| msmflag | 1 if compatible with kspace_style msm | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| dispersionflag | 1 if compatible with ewald/disp or pppm/disp | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| tip4pflag | 1 if compatible with kspace_style pppm/tip4p | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| dipoleflag | 1 if compatible with dipole kspace_style | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| spinflag | 1 if compatible with spin kspace_style | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index ecbc54233a..d90ee68b75 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1486,8 +1486,9 @@ MC package Several fixes and a pair style that have Monte Carlo (MC) or MC-like attributes. These include fixes for creating, breaking, and swapping -bonds, for performing atomic swaps, and performing grand-canonical MC -(GCMC) or similar processes in conjunction with dynamics. +bonds, for performing atomic swaps, and performing grand canonical +MC (GCMC), semi-grand canonical MC (SGCMC), or similar processes in +conjunction with molecular dynamics (MD). **Supporting info:** @@ -1499,6 +1500,7 @@ bonds, for performing atomic swaps, and performing grand-canonical MC * :doc:`fix bond/swap ` * :doc:`fix charge/regulation ` * :doc:`fix gcmc ` +* :doc:`fix sgcmc ` * :doc:`fix tfmc ` * :doc:`fix widom ` * :doc:`pair_style dsmc ` diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst index be0d4ff800..2cb5c695e8 100644 --- a/doc/src/Python_atoms.rst +++ b/doc/src/Python_atoms.rst @@ -58,7 +58,7 @@ against invalid accesses. Each element of this list is a :py:class:`Atom ` or :py:class:`Atom2D ` object. The attributes of these objects provide access to their data (id, type, position, velocity, force, etc.): - .. code-block:: Python + .. code-block:: python # access first atom L.atoms[0].id @@ -71,7 +71,7 @@ against invalid accesses. Some attributes can be changed: - .. code-block:: Python + .. code-block:: python # set position in 2D simulation L.atoms[0].position = (1.0, 0.0) diff --git a/doc/src/Python_config.rst b/doc/src/Python_config.rst index 38f0ef0baf..ccbc74a46c 100644 --- a/doc/src/Python_config.rst +++ b/doc/src/Python_config.rst @@ -4,7 +4,7 @@ Configuration information The following methods can be used to query the LAMMPS library about compile time settings and included packages and styles. -.. code-block:: Python +.. code-block:: python :caption: Example for using configuration settings functions from lammps import lammps diff --git a/doc/src/Python_create.rst b/doc/src/Python_create.rst index ec4241f36a..939aad2f32 100644 --- a/doc/src/Python_create.rst +++ b/doc/src/Python_create.rst @@ -74,7 +74,7 @@ Here are simple examples using all three Python interfaces: :py:class:`PyLammps ` objects can also be created on top of an existing :py:class:`lammps ` object: - .. code-block:: Python + .. code-block:: python from lammps import lammps, PyLammps ... @@ -113,7 +113,7 @@ Here are simple examples using all three Python interfaces: You can also initialize IPyLammps on top of an existing :py:class:`lammps` or :py:class:`PyLammps` object: - .. code-block:: Python + .. code-block:: python from lammps import lammps, IPyLammps ... @@ -142,7 +142,7 @@ the MPI and/or Kokkos environment if enabled and active. Note that you can create multiple LAMMPS objects in your Python script, and coordinate and run multiple simulations, e.g. -.. code-block:: Python +.. code-block:: python from lammps import lammps lmp1 = lammps() diff --git a/doc/src/Python_error.rst b/doc/src/Python_error.rst index 744a8dd3de..5dbd940723 100644 --- a/doc/src/Python_error.rst +++ b/doc/src/Python_error.rst @@ -7,7 +7,7 @@ current Python process with an error message. C++ exceptions allow capturing them on the C++ side and rethrowing them on the Python side. This way LAMMPS errors can be handled through the Python exception handling mechanism. -.. code-block:: Python +.. code-block:: python from lammps import lammps, MPIAbortException diff --git a/doc/src/Python_execute.rst b/doc/src/Python_execute.rst index 59faa34438..01cf0e920f 100644 --- a/doc/src/Python_execute.rst +++ b/doc/src/Python_execute.rst @@ -60,7 +60,7 @@ it is possible to "compute" what the next LAMMPS command should be. can be executed using with the lammps API with the following Python code if ``lmp`` is an instance of :py:class:`lammps `: - .. code-block:: Python + .. code-block:: python from lammps import lammps @@ -73,7 +73,7 @@ it is possible to "compute" what the next LAMMPS command should be. The arguments of the command can be passed as one string, or individually. - .. code-block:: Python + .. code-block:: python from lammps import PyLammps @@ -93,14 +93,14 @@ it is possible to "compute" what the next LAMMPS command should be. parameterization. In the lammps API parameterization needed to be done manually by creating formatted command strings. - .. code-block:: Python + .. code-block:: python lmp.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) In contrast, methods of PyLammps accept parameters directly and will convert them automatically to a final command string. - .. code-block:: Python + .. code-block:: python L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) diff --git a/doc/src/Python_launch.rst b/doc/src/Python_launch.rst index 500a107977..96e43a2d95 100644 --- a/doc/src/Python_launch.rst +++ b/doc/src/Python_launch.rst @@ -56,7 +56,7 @@ and you should see the same output as if you had typed Note that without the mpi4py specific lines from ``test.py`` -.. code-block:: Python +.. code-block:: python from lammps import lammps lmp = lammps() diff --git a/doc/src/Python_objects.rst b/doc/src/Python_objects.rst index 4a1496632e..6e3a329a27 100644 --- a/doc/src/Python_objects.rst +++ b/doc/src/Python_objects.rst @@ -76,7 +76,7 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. To define a variable you can use the :doc:`variable ` command: - .. code-block:: Python + .. code-block:: python L.variable("a index 2") @@ -85,14 +85,14 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. you can access an individual variable by retrieving a variable object from the ``L.variables`` dictionary by name - .. code-block:: Python + .. code-block:: python a = L.variables['a'] The variable value can then be easily read and written by accessing the value property of this object. - .. code-block:: Python + .. code-block:: python print(a.value) a.value = 4 diff --git a/doc/src/Python_properties.rst b/doc/src/Python_properties.rst index 02af03bbb8..227a729622 100644 --- a/doc/src/Python_properties.rst +++ b/doc/src/Python_properties.rst @@ -105,7 +105,7 @@ against invalid accesses. variables, compute or fix data (see :doc:`Howto_output`): - .. code-block:: Python + .. code-block:: python result = L.eval("ke") # kinetic energy result = L.eval("pe") # potential energy diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst index 113b98d354..002a36cc98 100644 --- a/doc/src/Python_scatter.rst +++ b/doc/src/Python_scatter.rst @@ -1,7 +1,7 @@ Scatter/gather operations ========================= -.. code-block:: Python +.. code-block:: python data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID # name = "x", "charge", "type", etc @@ -42,7 +42,7 @@ For the scatter methods, the array of coordinates passed to must be a ctypes vector of ints or doubles, allocated and initialized something like this: -.. code-block:: Python +.. code-block:: python from ctypes import c_double natoms = lmp.get_natoms() diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index baa86a2491..ecd7f768f0 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -434,7 +434,7 @@ the LAMMPS simulation domain. .. _restart2data: -**-restart2data restartfile [remap] datafile keyword value ...** +**-restart2data restartfile datafile keyword value ...** Convert the restart file into a data file and immediately exit. This is the same operation as if the following 2-line input script were @@ -442,7 +442,7 @@ run: .. code-block:: LAMMPS - read_restart restartfile [remap] + read_restart restartfile write_data datafile keyword value ... The specified restartfile and/or datafile name may contain the wild-card @@ -454,28 +454,21 @@ Note that a filename such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -Following restartfile argument, the optional word "remap" may be used. -This has the same effect like adding it to a -:doc:`read_restart ` command, and operates as explained on -its doc page. This is useful if reading the restart file triggers an -error that atoms have been lost. In that case, use of the remap flag -should allow the data file to still be produced. - -The syntax following restartfile (or remap), namely +The syntax following restartfile, namely .. parsed-literal:: datafile keyword value ... is identical to the arguments of the :doc:`write_data ` -command. See its page for details. This includes its +command. See its documentation page for details. This includes its optional keyword/value settings. ---------- .. _restart2dump: -**-restart2dump restartfile [remap] group-ID dumpstyle dumpfile arg1 arg2 ...** +**-restart2dump restartfile group-ID dumpstyle dumpfile arg1 arg2 ...** Convert the restart file into a dump file and immediately exit. This is the same operation as if the following 2-line input script were @@ -483,7 +476,7 @@ run: .. code-block:: LAMMPS - read_restart restartfile [remap] + read_restart restartfile write_dump group-ID dumpstyle dumpfile arg1 arg2 ... Note that the specified restartfile and dumpfile names may contain @@ -495,24 +488,17 @@ such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -Note that following the restartfile argument, the optional word "remap" -can be used. This has the effect as adding it to the -:doc:`read_restart ` command, as explained on its doc page. -This is useful if reading the restart file triggers an error that atoms -have been lost. In that case, use of the remap flag should allow the -dump file to still be produced. - -The syntax following restartfile (or remap), namely +The syntax following restartfile, namely .. code-block:: LAMMPS group-ID dumpstyle dumpfile arg1 arg2 ... is identical to the arguments of the :doc:`write_dump ` -command. See its page for details. This includes what per-atom -fields are written to the dump file and optional dump_modify settings, -including ones that affect how parallel dump files are written, e.g. -the *nfile* and *fileper* keywords. See the +command. See its documentation page for details. This includes what +per-atom fields are written to the dump file and optional dump_modify +settings, including ones that affect how parallel dump files are written, +e.g. the *nfile* and *fileper* keywords. See the :doc:`dump_modify ` page for details. ---------- diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 73345b7e88..4c0d6ae768 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -212,14 +212,15 @@ threads/task as Nt. The product of these two values should be N, i.e. .. note:: The default for the :doc:`package kokkos ` command when - running on KNL is to use "half" neighbor lists and set the Newton flag - to "on" for both pairwise and bonded interactions. This will typically - be best for many-body potentials. For simpler pairwise potentials, it - may be faster to use a "full" neighbor list with Newton flag to "off". - Use the "-pk kokkos" :doc:`command-line switch ` to change - the default :doc:`package kokkos ` options. See its page for - details and default settings. Experimenting with its options can provide - a speed-up for specific calculations. For example: + running on KNL is to use "half" neighbor lists and set the Newton + flag to "on" for both pairwise and bonded interactions. This will + typically be best for many-body potentials. For simpler pairwise + potentials, it may be faster to use a "full" neighbor list with + Newton flag to "off". Use the "-pk kokkos" :doc:`command-line switch + ` to change the default :doc:`package kokkos ` + options. See its documentation page for details and default + settings. Experimenting with its options can provide a speed-up for + specific calculations. For example: .. code-block:: bash @@ -271,17 +272,18 @@ one or more nodes, each with two GPUs: .. note:: The default for the :doc:`package kokkos ` command when - running on GPUs is to use "full" neighbor lists and set the Newton flag - to "off" for both pairwise and bonded interactions, along with threaded - communication. When running on Maxwell or Kepler GPUs, this will - typically be best. For Pascal GPUs and beyond, using "half" neighbor lists and - setting the Newton flag to "on" may be faster. For many pair styles, - setting the neighbor binsize equal to twice the CPU default value will - give speedup, which is the default when running on GPUs. Use the "-pk - kokkos" :doc:`command-line switch ` to change the default - :doc:`package kokkos ` options. See its page for details and - default settings. Experimenting with its options can provide a speed-up - for specific calculations. For example: + running on GPUs is to use "full" neighbor lists and set the Newton + flag to "off" for both pairwise and bonded interactions, along with + threaded communication. When running on Maxwell or Kepler GPUs, this + will typically be best. For Pascal GPUs and beyond, using "half" + neighbor lists and setting the Newton flag to "on" may be faster. For + many pair styles, setting the neighbor binsize equal to twice the CPU + default value will give speedup, which is the default when running on + GPUs. Use the "-pk kokkos" :doc:`command-line switch ` + to change the default :doc:`package kokkos ` options. See + its documentation page for details and default + settings. Experimenting with its options can provide a speed-up for + specific calculations. For example: .. code-block:: bash diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index b70c7677e0..73ca11e689 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -57,7 +57,7 @@ Pre-processing tools * :ref:`msi2lmp ` * :ref:`polybond ` * :ref:`stl_bin2txt ` - + * :ref:`tabulate ` Post-processing tools ===================== @@ -1159,13 +1159,27 @@ For illustration purposes below is a part of the Tcl example script. ---------- +.. _tabulate: + +tabulate tool +-------------- + +.. versionadded:: TBD + +The ``tabulate`` folder contains Python scripts scripts to generate tabulated +potential files for LAMMPS. The bulk of the code is in the ``tabulate`` module +in the ``tabulate.py`` file. Some example files demonstrating its use are +included. See the README file for more information. + +---------- + .. _vim: vim tool ------------------ -The files in the tools/vim directory are add-ons to the VIM editor -that allow easier editing of LAMMPS input scripts. See the README.txt +The files in the ``tools/vim`` directory are add-ons to the VIM editor +that allow easier editing of LAMMPS input scripts. See the ``README.txt`` file for details. These files were provided by Gerolf Ziegenhain (gerolf at diff --git a/doc/src/angle_table.rst b/doc/src/angle_table.rst index b8aeae780b..c0faa3f046 100644 --- a/doc/src/angle_table.rst +++ b/doc/src/angle_table.rst @@ -59,6 +59,10 @@ format of this file is described below. ---------- +Suitable tables for use with this angle style can be created using the +Python code in the ``tools/tabulate`` folder of the LAMMPS source code +distribution. + The format of a tabulated file is as follows (without the parenthesized comments): diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index fb1db04b27..d9d0f160fb 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -69,7 +69,7 @@ which is proportional to the tangential shear displacement with a stiffness of :math:`k_s`. This tangential force also induces a torque. In addition, bending and twisting torques are also applied to particles which are proportional to angular bending and twisting -displacements with stiffnesses of :math`k_b` and :math:`k_t', +displacements with stiffnesses of :math:`k_b` and :math:`k_t`, respectively. Details on the calculations of shear displacements and angular displacements can be found in :ref:`(Wang) ` and :ref:`(Wang and Mora) `. diff --git a/doc/src/bond_table.rst b/doc/src/bond_table.rst index 898503b951..51e677d74a 100644 --- a/doc/src/bond_table.rst +++ b/doc/src/bond_table.rst @@ -59,6 +59,13 @@ this file is described below. ---------- +Suitable tables for use with this bond style can be created by LAMMPS +itself from existing bond styles using the :doc:`bond_write +` command. This can be useful to have a template file for +testing the bond style settings and to build a compatible custom file. +Another option to generate tables is the Python code in the +``tools/tabulate`` folder of the LAMMPS source code distribution. + The format of a tabulated file is as follows (without the parenthesized comments): @@ -149,7 +156,8 @@ info. Related commands """""""""""""""" -:doc:`bond_coeff `, :doc:`delete_bonds ` +:doc:`bond_coeff `, :doc:`delete_bonds `, +:doc:`bond_write ` Default """"""" diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 7d1e423e93..6d7450a527 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -43,29 +43,38 @@ underscores. ---------- -Computes calculate one of three styles of quantities: global, -per-atom, or local. A global quantity is one or more system-wide -values (e.g., the temperature of the system). A per-atom quantity is -one or more values per atom (e.g., the kinetic energy of each atom). -Per-atom values are set to 0.0 for atoms not in the specified compute -group. Local quantities are calculated by each processor based on the -atoms it owns, but there may be zero or more per atom (e.g., a list of -bond distances). Computes that produce per-atom quantities have the -word "atom" in their style (e.g., *ke/atom*\ ). Computes that produce -local quantities have the word "local" in their style -(e.g., *bond/local*\ ). Styles with neither "atom" or "local" in their -style produce global quantities. +Computes calculate one or more of four styles of quantities: global, +per-atom, local, or per-atom. A global quantity is one or more +system-wide values, e.g. the temperature of the system. A per-atom +quantity is one or more values per atom, e.g. the kinetic energy of +each atom. Per-atom values are set to 0.0 for atoms not in the +specified compute group. Local quantities are calculated by each +processor based on the atoms it owns, but there may be zero or more +per atom, e.g. a list of bond distances. Per-grid quantities are +calculated on a regular 2d or 3d grid which overlays a 2d or 3d +simulation domain. The grid points and the data they store are +distributed across processors; each processor owns the grid points +which fall within its sub-domain. -Note that a single compute can produce either global or per-atom or -local quantities, but not both global and per-atom. It can produce -local quantities in tandem with global or per-atom quantities. The -compute page will explain. +Computes that produce per-atom quantities have the word "atom" at the +end of their style, e.g. *ke/atom*\ . Computes that produce local +quantities have the word "local" at the end of their style, +e.g. *bond/local*\ . Computes that produce per-grid quantities have +the word "grid" at the end of their style, e.g. *property/grid*\ . +Styles with neither "atom" or "local" or "grid" at the end of their +style name produce global quantities. -Global, per-atom, and local quantities each come in three kinds: a -single scalar value, a vector of values, or a 2d array of values. The -doc page for each compute describes the style and kind of values it -produces (e.g., a per-atom vector). Some computes produce more than one -kind of a single style (e.g., a global scalar and a global vector). +Note that a single compute typically produces either global or +per-atom or local or per-grid values. It does not compute both global +and per-atom values. It can produce local values or per-grid values +in tandem with global or per-atom quantities. The compute doc page +will explain the details. + +Global, per-atom, local, and per-grid quantities come in three kinds: +a single scalar value, a vector of values, or a 2d array of values. +The doc page for each compute describes the style and kind of values +it produces, e.g. a per-atom vector. Some computes produce more than +one kind of a single style, e.g. a global scalar and a global vector. When a compute quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -252,7 +261,8 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field * :doc:`property/atom ` - convert atom attributes to per-atom vectors/arrays * :doc:`property/chunk ` - extract various per-chunk attributes -* :doc:`property/local ` - convert local attributes to localvectors/arrays +* :doc:`property/grid ` - convert per-grid attributes to per-grid vectors/arrays +* :doc:`property/local ` - convert local attributes to local vectors/arrays * :doc:`ptm/atom ` - determines the local lattice structure based on the Polyhedral Template Matching method * :doc:`rdf ` - radial distribution function :math:`g(r)` histogram of group of atoms * :doc:`reduce ` - combine per-atom quantities into a single global value diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst index 947a610b88..7cb5d36d18 100644 --- a/doc/src/compute_modify.rst +++ b/doc/src/compute_modify.rst @@ -37,27 +37,29 @@ Description Modify one or more parameters of a previously defined compute. Not all compute styles support all parameters. -The *extra/dof* or *extra* keyword refers to how many degrees of freedom are -subtracted (typically from :math:`3N`) as a normalizing +The *extra/dof* or *extra* keyword refers to how many degrees of +freedom are subtracted (typically from :math:`3N`) as a normalizing factor in a temperature computation. Only computes that compute a -temperature use this option. The default is 2 or 3 for -:doc:`2d or 3d systems `, which is a correction factor for an -ensemble of velocities with zero total linear momentum. For compute -temp/partial, if one or more velocity components are excluded, the -value used for *extra* is scaled accordingly. You can use a negative -number for the *extra* parameter if you need to add -degrees-of-freedom. See the :doc:`compute temp/asphere ` command for an example. +temperature use this option. The default is 2 or 3 for :doc:`2d or 3d +systems ` which is a correction factor for an ensemble of +velocities with zero total linear momentum. For compute temp/partial, +if one or more velocity components are excluded, the value used for +*extra* is scaled accordingly. You can use a negative number for the +*extra* parameter if you need to add degrees-of-freedom. See the +:doc:`compute temp/asphere ` command for an +example. The *dynamic/dof* or *dynamic* keyword determines whether the number -of atoms :math:`N` in the compute group and their associated degrees of -freedom (DOF) are re-computed each time a temperature is computed. Only -compute styles that calculate a temperature use this option. By -default, :math:`N` and their DOF are assumed to be constant. If you are -adding atoms or molecules to the system (see the :doc:`fix pour `, -:doc:`fix deposit `, and :doc:`fix gcmc ` commands) or -expect atoms or molecules to be lost (e.g., due to exiting the simulation box -or via :doc:`fix evaporate `), then this option should be used -to ensure the temperature is correctly normalized. +of atoms :math:`N` in the compute group and their associated degrees +of freedom (DOF) are re-computed each time a temperature is computed. +Only compute styles that calculate a temperature use this option. By +default, :math:`N` and their DOF are assumed to be constant. If you +are adding atoms or molecules to the system (see the :doc:`fix pour +`, :doc:`fix deposit `, and :doc:`fix gcmc +` commands) or expect atoms or molecules to be lost +(e.g. due to exiting the simulation box or via :doc:`fix evaporate +`), then this option should be used to insure the +temperature is correctly normalized. .. note:: diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst index 7c06b8d51e..9981c6770b 100644 --- a/doc/src/compute_property_chunk.rst +++ b/doc/src/compute_property_chunk.rst @@ -12,7 +12,8 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * property/chunk = style name of this compute command -* input = one or more attributes +* chunkID = ID of :doc:`compute chunk/atom ` command that defines the chunks +* input1,etc = one or more attributes .. parsed-literal:: @@ -26,8 +27,8 @@ Examples .. code-block:: LAMMPS - compute 1 all property/chunk count - compute 1 all property/chunk ID coord1 + compute 1 all property/chunk bin2d id count + compute 1 all property/chunk myChunks id coord1 Description """"""""""" @@ -35,29 +36,28 @@ Description Define a computation that stores the specified attributes of chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a -:doc:`compute chunk/atom ` command, which assigns each atom -to a single chunk (or no chunk). The ID for this command is specified -as chunkID. For example, a single chunk could be the atoms in a molecule or -atoms in a spatial bin. See the :doc:`compute chunk/atom ` -and :doc:`Howto chunk ` doc pages for details of how chunks can be -defined and examples of how they can be used to measure properties of a system. +In LAMMPS, chunks are collections of atoms defined by a :doc:`compute +chunk/atom ` command, which assigns each atom to a +single chunk (or no chunk). The ID for this command is specified as +chunkID. For example, a single chunk could be the atoms in a molecule +or atoms in a spatial bin. See the :doc:`compute chunk/atom +` and :doc:`Howto chunk ` doc pages +for details of how chunks can be defined and examples of how they can +be used to measure properties of a system. This compute calculates and stores the specified attributes of chunks -as global data so they can be accessed by other -:doc:`output commands ` and used in conjunction with other -commands that generate per-chunk data, such as -:doc:`compute com/chunk ` or -:doc:`compute msd/chunk `. +as global data so they can be accessed by other :doc:`output commands +` and used in conjunction with other commands that +generate per-chunk data, such as :doc:`compute com/chunk +` or :doc:`compute msd/chunk `. Note that only atoms in the specified group contribute to the -calculation of the *count* attribute. The -:doc:`compute chunk/atom ` command defines its own group; -atoms will have a chunk ID = 0 if they are not in that group, -signifying they are not assigned to a chunk, and will thus also not -contribute to this calculation. You can specify the "all" group for -this command if you simply want to include atoms with non-zero chunk -IDs. +calculation of the *count* attribute. The :doc:`compute chunk/atom +` command defines its own group; atoms will have a +chunk ID = 0 if they are not in that group, signifying they are not +assigned to a chunk, and will thus also not contribute to this +calculation. You can specify the "all" group for this command if you +simply want to include atoms with non-zero chunk IDs. The *count* attribute is the number of atoms in the chunk. @@ -66,21 +66,24 @@ can only be used if the *compress* keyword was set to *yes* for the :doc:`compute chunk/atom ` command referenced by chunkID. This means that the original chunk IDs (e.g., molecule IDs) will have been compressed to remove chunk IDs with no atoms assigned -to them. Thus a compressed chunk ID of 3 may correspond to an original -chunk ID (molecule ID in this case) of 415. The *id* attribute will -then be 415 for the third chunk. +to them. Thus a compressed chunk ID of 3 may correspond to an +original chunk ID (molecule ID in this case) of 415. The *id* +attribute will then be 415 for the third chunk. The *coordN* attributes can only be used if a *binning* style was used -in the :doc:`compute chunk/atom ` command referenced -by chunkID. For *bin/1d*, *bin/2d*, and *bin/3d* styles the attribute -is the center point of the bin in the corresponding dimension. Style -*bin/1d* only defines a *coord1* attribute. Style *bin/2d* adds a -*coord2* attribute. Style *bin/3d* adds a *coord3* attribute. -Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command ` is *box* or *lattice*, the -*coordN* attributes will be in distance :doc:`units `. If the -value of the *units* keyword is *reduced*, the *coordN* attributes -will be in unitless reduced units (0--1). +in the :doc:`compute chunk/atom ` command +referenced by chunkID. For *bin/1d*, *bin/2d*, and *bin/3d* styles +the attribute is the center point of the bin in the corresponding +dimension. Style *bin/1d* only defines a *coord1* attribute. Style +*bin/2d* adds a *coord2* attribute. Style *bin/3d* adds a *coord3* +attribute. + +Note that if the value of the *units* keyword used in the +:doc:`compute chunk/atom command ` is *box* or +*lattice*, the *coordN* attributes will be in distance :doc:`units +`. If the value of the *units* keyword is *reduced*, the +*coordN* attributes will be in unitless reduced units (0-1). The simplest way to output the results of the compute property/chunk calculation to a file is to use the :doc:`fix ave/time ` diff --git a/doc/src/compute_property_grid.rst b/doc/src/compute_property_grid.rst new file mode 100644 index 0000000000..90b48d3a7c --- /dev/null +++ b/doc/src/compute_property_grid.rst @@ -0,0 +1,114 @@ +.. index:: compute property/grid + +compute property/grid command +============================= + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID property/grid Nx Ny Nz input1 input2 ... + +* ID, group-ID are documented in :doc:`compute ` command +* property/grid = style name of this compute command +* Nx, Ny, Nz = grid size in each dimension +* input1,etc = one or more attributes + + .. parsed-literal:: + + attributes = id, ix, iy, iz, x, y, z, xs, ys, zs, xc, yc, zc, xsc, ysc, zsc + id = ID of grid cell, x fastest, y next, z slowest + ix,iy,iz = grid indices in each dimension (1 to N inclusive) + x,y,z = coords of lower left corner of grid cell + xs,ys,zs = scaled coords of lower left corner of grid cell (0.0 to 1.0) + xc,yc,zc = coords of center point of grid cell + xsc,ysc,zsc = scaled coords of center point of grid cell (0.0 to 1.0) + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all property/grid id ix iy iz + compute 1 all property/grid id xc yc zc + +Description +""""""""""" + +Define a computation that stores the specified attributes of a +distributed grid. In LAMMPS, distributed grids are regular 2d or 3d +grids which overlay a 2d or 3d simulation domain. Each processor owns +the grid cells whose center points lie within its sub-domain. See the +:doc:`Howto grid ` doc page for details of how distributed +grids can be defined by various commands and referenced. + +This compute stores the specified attributes of grids as per-grid data +so they can be accessed by other :doc:`output commands ` +such as :doc:`dump grid `. + +*Nx*, *Ny*, and *Nz* define the size of the grid. For a 2d simulation +*Nz* must be 1. When this compute is used by :doc:`dump grid `, +to output per-grid values from other computes of fixes, the grid size +specified for this command must be consistent with the grid sizes +used by the other commands. + +The *id* attribute stores the grid ID for each grid cell. For a +global grid of size Nx by Ny by Nz (in 3d simulations) the grid IDs +range from 1 to Nx*Ny*Nz. They are ordered with the X index of the 3d +grid varying fastest, then Y, then Z slowest. For 2d grids (in 2d +simulations), the grid IDs range from 1 to Nx*Ny, with X varying +fastest and Y slowest. + +The *ix*, *iy*, *iz* attributes are the indices of a grid cell in +each dimension. They range from 1 to Nx inclusive in the X dimension, +and similar for Y and Z. + +The *x*, *y*, *z* attributes are the coordinates of the lower left +corner point of each grid cell. + +The *xs*, *ys*, *zs* attributes are also coordinates of the lower left +corner point of each grid cell, except in scaled coordinates, where +the lower-left corner of the entire simulation box is (0,0,0) and the +upper right corner is (1,1,1). + +The *xc*, *yc*, *zc* attributes are the coordinates of the center +point of each grid cell. + +The *xsc*, *ysc*, *zsc* attributes are also coordinates of the center +point each grid cell, except in scaled coordinates, where the +lower-left corner of the entire simulation box is (0,0,0) and the upper +right corner is (1,1,1). + +For :doc:`triclinic simulation boxes `, the grid +point coordinates for (x,y,z) and (xc,yc,zc) will reflect the +triclinic geometry. For (xs,yz,zs) and (xsc,ysc,zsc), the coordinates +are the same for orthogonal versus triclinic boxes. + +Output info +""""""""""" + +This compute calculates a per-grid vector or array depending on the +number of input values. The length of the vector or number of array +rows (distributed across all processors) is Nx * Ny * Nz. For access +by other commands, the name of the single grid produced by this +command is "grid". The name of its per-grid data is "data". + +The (x,y,z) and (xc,yc,zc) coordinates are in distance :doc:`units +`. + +Restrictions +"""""""""""" + +For 2d simulations, the attributes which refer to +the Z dimension cannot be used. + +Related commands +"""""""""""""""" + +:doc:`dump grid ` + +Default +""""""" + +none diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst index f1234ade09..a21e6d4058 100644 --- a/doc/src/compute_property_local.rst +++ b/doc/src/compute_property_local.rst @@ -85,10 +85,11 @@ Description """"""""""" Define a computation that stores the specified attributes as local -data so it can be accessed by other :doc:`output commands `. If the input attributes refer to bond -information, then the number of datums generated, aggregated across -all processors, equals the number of bonds in the system. Ditto for -pairs, angles, etc. +data so it can be accessed by other :doc:`output commands +`. If the input attributes refer to bond information, +then the number of datums generated, aggregated across all processors, +equals the number of bonds in the system. Ditto for pairs, angles, +etc. If multiple attributes are specified then they must all generate the same amount of information, so that the resulting local array has the @@ -129,17 +130,20 @@ specified compute group. Likewise for angles, dihedrals, etc. For bonds and angles, a bonds/angles that have been broken by setting their bond/angle type to 0 will not be included. Bonds/angles that have been turned off (see the :doc:`fix shake ` or -:doc:`delete_bonds ` commands) by setting their bond/angle -type negative are written into the file. This is consistent with the -:doc:`compute bond/local ` and :doc:`compute angle/local ` commands +:doc:`delete_bonds ` commands) by setting their +bond/angle type negative are written into the file. This is +consistent with the :doc:`compute bond/local ` and +:doc:`compute angle/local ` commands Note that as atoms migrate from processor to processor, there will be no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. -For example, output from the :doc:`compute bond/local ` command can be combined with bond -atom indices from this command and output by the :doc:`dump local ` command in a consistent way. +For example, output from the :doc:`compute bond/local +` command can be combined with bond atom indices +from this command and output by the :doc:`dump local ` command +in a consistent way. The *natom1* and *natom2* or *patom1* and *patom2* attributes refer to the atom IDs of the 2 atoms in each pairwise interaction computed @@ -177,9 +181,8 @@ the array is the number of bonds, angles, etc. If a single input is specified, a local vector is produced. If two or more inputs are specified, a local array is produced where the number of columns = the number of inputs. The vector or array can be accessed by any command -that uses local values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +that uses local values from a compute as input. See the :doc:`Howto +output ` page for an overview of LAMMPS output options. The vector or array values will be integers that correspond to the specified attribute. diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index 1d5a62d6f6..8f6f9f225f 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -29,8 +29,9 @@ Description Define a computation that calculates the temperature of a group of atoms. A compute of this style can be used by any command that -computes a temperature (e.g., :doc:`thermo_modify `, -:doc:`fix temp/rescale `, :doc:`fix npt `) +computes a temperature, e.g. :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `, +etc. The temperature is calculated by the formula @@ -39,17 +40,17 @@ The temperature is calculated by the formula \text{KE} = \frac{\text{dim}}{2} N k_B T, where KE = total kinetic energy of the group of atoms (sum of -:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, -:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann -constant, and :math:`T` is the absolute temperature. +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the +simulation, :math:`N` is the number of atoms in the group, :math:`k_B` +is the Boltzmann constant, and :math:`T` is the absolute temperature. A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by -:math:`v_x v_y` for the :math:`xy` component, and so on. -The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +the above formula, except that :math:`v^2` is replaced by :math:`v_x +v_y` for the :math:`xy` component, and so on. The six components of +the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, +:math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -85,11 +86,10 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length six (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length six (KE tensor), which can be accessed by indices +1--6. These values can be used by any command that uses global scalar +or vector values from a compute as input. See the :doc:`Howto output +` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". @@ -104,7 +104,9 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp/partial `, :doc:`compute temp/region `, :doc:`compute pressure ` +:doc:`compute temp/partial `, +:doc:`compute temp/region `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/dihedral_table.rst b/doc/src/dihedral_table.rst index e0830b523c..5e8d589c55 100644 --- a/doc/src/dihedral_table.rst +++ b/doc/src/dihedral_table.rst @@ -114,6 +114,10 @@ below. ---------- +Suitable tables for use with this dihedral style can be created using +the Python code in the ``tools/tabulate`` folder of the LAMMPS source +code distribution. + The format of a tabulated file is as follows (without the parenthesized comments). It can begin with one or more comment or blank lines. diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 839683aafa..7a31996581 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -3,6 +3,8 @@ .. index:: dump cfg .. index:: dump custom .. index:: dump dcd +.. index:: dump grid +.. index:: dump grid/vtk .. index:: dump local .. index:: dump xtc .. index:: dump yaml @@ -57,46 +59,48 @@ Syntax .. code-block:: LAMMPS - dump ID group-ID style N file args + dump ID group-ID style N file attribute1 attribute2 ... * ID = user-assigned name for the dump * group-ID = ID of the group of atoms to be dumped -* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml* +* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *grid* or *grid/vtk* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml* * N = dump on timesteps which are multiples of N * file = name of file to write dump info to -* args = list of arguments for a particular style +* attribute1,attribute2,... = list of attributes for a particular style .. parsed-literal:: - *atom* args = none - *atom/adios* args = none, discussed on :doc:`dump atom/adios ` page - *atom/gz* args = none - *atom/zstd* args = none - *atom/mpiio* args = none - *cfg* args = same as *custom* args, see below - *cfg/gz* args = same as *custom* args, see below - *cfg/zstd* args = same as *custom* args, see below - *cfg/mpiio* args = same as *custom* args, see below - *cfg/uef* args = same as *custom* args, discussed on :doc:`dump cfg/uef ` page - *custom*, *custom/gz*, *custom/zstd*, *custom/mpiio* args = see below - *custom/adios* args = same as *custom* args, discussed on :doc:`dump custom/adios ` page - *dcd* args = none - *h5md* args = discussed on :doc:`dump h5md ` page - *image* args = discussed on :doc:`dump image ` page - *local*, *local/gz*, *local/zstd* args = see below - *molfile* args = discussed on :doc:`dump molfile ` page - *movie* args = discussed on :doc:`dump image ` page - *netcdf* args = discussed on :doc:`dump netcdf ` page - *netcdf/mpiio* args = discussed on :doc:`dump netcdf ` page - *vtk* args = same as *custom* args, see below, also :doc:`dump vtk ` page - *xtc* args = none - *xyz* args = none - *xyz/gz* args = none - *xyz/zstd* args = none - *xyz/mpiio* args = none - *yaml* args = same as *custom* args, see below + *atom* attributes = none + *atom/adios* attributes = none, discussed on :doc:`dump atom/adios ` page + *atom/gz* attributes = none + *atom/zstd* attributes = none + *atom/mpiio* attributes = none + *cfg* attributes = same as *custom* attributes, see below + *cfg/gz* attributes = same as *custom* attributes, see below + *cfg/zstd* attributes = same as *custom* attributes, see below + *cfg/mpiio* attributes = same as *custom* attributes, see below + *cfg/uef* attributes = same as *custom* attributes, discussed on :doc:`dump cfg/uef ` page + *custom*, *custom/gz*, *custom/zstd*, *custom/mpiio* attributes = see below + *custom/adios* attributes = same as *custom* attributes, discussed on :doc:`dump custom/adios ` page + *dcd* attributes = none + *h5md* attributes = discussed on :doc:`dump h5md ` page + *grid* attributes = see below + *grid/vtk* attributes = see below + *image* attributes = discussed on :doc:`dump image ` page + *local*, *local/gz*, *local/zstd* attributes = see below + *molfile* attributes = discussed on :doc:`dump molfile ` page + *movie* attributes = discussed on :doc:`dump image ` page + *netcdf* attributes = discussed on :doc:`dump netcdf ` page + *netcdf/mpiio* attributes = discussed on :doc:`dump netcdf ` page + *vtk* attributes = same as *custom* attributes, see below, also :doc:`dump vtk ` page + *xtc* attributes = none + *xyz* attributes = none + *xyz/gz* attributes = none + *xyz/zstd* attributes = none + *xyz/mpiio* attributes = none + *yaml* attributes = same as *custom* attributes, see below -* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *netcdf* or *netcdf/mpiio* or *yaml* args = list of atom attributes +* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *netcdf* or *netcdf/mpiio* or *yaml* attributes: .. parsed-literal:: @@ -143,7 +147,7 @@ Syntax i2_name[I] = Ith column of custom integer array with name, I can include wildcard (see below) d2_name[I] = Ith column of custom floating point vector with name, I can include wildcard (see below) -* *local* or *local/gz* or *local/zstd* args = list of local attributes +* *local* or *local/gz* or *local/zstd* attributes: .. parsed-literal:: @@ -154,6 +158,18 @@ Syntax f_ID = local vector calculated by a fix with ID f_ID[I] = Ith column of local array calculated by a fix with ID, I can include wildcard (see below) +* *grid* or *grid/vtk* attributes: + + .. parsed-literal:: + + possible attributes = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I] + gname = name of grid defined by compute or fix + dname = name of data field defined by compute or fix + c_ID = per-grid vector calculated by a compute with ID + c_ID[I] = Ith column of per-grid array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-grid vector calculated by a fix with ID + f_ID[I] = Ith column of per-grid array calculated by a fix with ID, I can include wildcard (see below) + Examples """""""" @@ -176,24 +192,32 @@ Examples Description """"""""""" -Dump a snapshot of atom quantities to one or more files once every -:math:`N` timesteps in one of several styles. The *image* and *movie* -styles are the exception: the *image* style renders a JPG, PNG, or PPM -image file of the atom configuration every :math:`N` timesteps while -the *movie* style combines and compresses them into a movie file; both -are discussed in detail on the :doc:`dump image ` page. -The timesteps on which dump output is written can also be controlled -by a variable. See the :doc:`dump_modify every ` -command. +Dump a snapshot of quantities to one or more files once every +:math:`N` timesteps in one of several styles. The timesteps on which +dump output is written can also be controlled by a variable. See the +:doc:`dump_modify every ` command. + +Almost all the styles output per-atom data, i.e. one or more values +per atom. The exceptions are as follows. The *local* styles output +one or more values per bond (angle, dihedral, improper) or per pair of +interacting atoms (force or neighbor interactions). The *grid* styles +output one or more values per grid cell, which are produced by other +commands which overlay the simulation domain with a regular grid. See +the :doc:`Howto grid ` doc page for details. The *image* +style renders a JPG, PNG, or PPM image file of the system for each +snapshot, while the *movie* style combines and compresses the series +of images into a movie file; both styles are discussed in detail on +the :doc:`dump image ` page. Only information for atoms in the specified group is dumped. The -:doc:`dump_modify thresh and region and refresh ` commands -can also alter what atoms are included. Not all styles support -these options; see details on the :doc:`dump_modify ` doc page. +:doc:`dump_modify thresh and region and refresh ` +commands can also alter what atoms are included. Not all styles +support these options; see details on the :doc:`dump_modify +` doc page. -As described below, the filename determines the kind of output (text -or binary or gzipped, one big file or one per timestep, one big file -or multiple smaller files). +As described below, the filename determines the kind of output: text +or binary or gzipped, one big file or one per timestep, one file for +all the processors or multiple smaller files. .. note:: @@ -207,74 +231,54 @@ or multiple smaller files). .. note:: - Unless the :doc:`dump_modify sort ` option is - invoked, the lines of atom information written to dump files - (typically one line per atom) will be in an indeterminate order for - each snapshot. This is even true when running on a single processor, - if the :doc:`atom_modify sort ` option is on, which it is - by default. In this case atoms are re-ordered periodically during a - simulation, due to spatial sorting. It is also true when running in - parallel, because data for a single snapshot is collected from - multiple processors, each of which owns a subset of the atoms. + Unless the :doc:`dump_modify sort ` option is invoked, + the lines of atom or grid information written to dump files + (typically one line per atom or grid cell) will be in an + indeterminate order for each snapshot. This is even true when + running on a single processor, if the :doc:`atom_modify sort + ` option is on, which it is by default. In this case + atoms are re-ordered periodically during a simulation, due to + spatial sorting. It is also true when running in parallel, because + data for a single snapshot is collected from multiple processors, + each of which owns a subset of the atoms. -For the *atom*, *custom*, *cfg*, and *local* styles, sorting is off by -default. For the *dcd*, *xtc*, *xyz*, and *molfile* styles, sorting -by atom ID is on by default. See the :doc:`dump_modify ` -page for details. +For the *atom*, *custom*, *cfg*, *grid*, and *local* styles, sorting +is off by default. For the *dcd*, *grid/vtk*, *xtc*, *xyz*, and +*molfile* styles, sorting by atom ID or grid ID is on by default. See +the :doc:`dump_modify ` page for details. -The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles -are identical in command syntax to the corresponding styles without -"gz", however, they generate compressed files using the zlib -library. Thus the filename suffix ".gz" is mandatory. This is an -alternative approach to writing compressed files via a pipe, as done by -the regular dump styles, which may be required on clusters where the -interface to the high-speed network disallows using the fork() library -call (which is needed for a pipe). For the remainder of this page, you -should thus consider the *atom* and *atom/gz* styles (etc.) to be -inter-changeable, with the exception of the required filename suffix. +The *style* keyword determines what kind of data is written to the +dump file(s) and in what format. -Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, and -*xyz/zstd* styles are identical to the gz styles, but use the Zstd -compression library instead and require the ".zst" suffix. See the -:doc:`dump_modify ` page for details on how to control the -compression level in both variants. +Note that *atom*, *custom*, *dcd*, *xtc*, and *xyz* style dump files +can be read directly by `VMD `_, +a popular tool for viewing molecular system. -As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and -*xyz/mpiio* styles are identical in command syntax and in the format of -the dump files they create, to the corresponding styles without "mpiio", -except the single dump file they produce is written in parallel via the -MPI-IO library. For the remainder of this page, you should thus -consider the *atom* and *atom/mpiio* styles (etc.) to be -inter-changeable. The one exception is how the filename is specified -for the MPI-IO styles, as explained below. +Likewise the `OVITO visualization tool `_, +popular for materials modeling, can read the *atom*, *custom*, and +*grid* style dump files. -.. warning:: - - The MPIIO package is currently unmaintained and has become - unreliable. Use with caution. - -The precision of values output to text-based dump files can be -controlled by the :doc:`dump_modify format ` command and -its options. +Note that settings made via the :doc:`dump_modify ` +command can also alter the format of individual values and content of +the dump file itself. This includes the precision of values output to +text-based dump files which is controlled by the :doc:`dump_modify +format ` command and its options. ---------- -The *style* keyword determines what atom quantities are written to the -file and in what format. Settings made via the -:doc:`dump_modify ` command can also alter the format of -individual values and the file itself. +Format of native LAMMPS format dump files: -The *atom*, *local*, and *custom* styles create files in a simple text -format that is self-explanatory when viewing a dump file. Some of the -LAMMPS post-processing tools described on the :doc:`Tools ` doc -page, including `Pizza.py `_, -work with this format, as does the :doc:`rerun ` command. +The *atom*, *custom*, *grid*, and *local* styles create files in a +simple LAMMPS-specific text format that is self-explanatory when +viewing a dump file. Many post-processing tools either included with +LAMMPS or third-party tools can read this format, as does the +:doc:`rerun ` command. See tools described on the :doc:`Tools +` doc page for examples, including `Pizza.py +`_. -For post-processing purposes the *atom*, *local*, and *custom* text -files are self-describing in the following sense. - -The dimensions of the simulation box are included in each snapshot. -For an orthogonal simulation box this information is formatted as: +For all these styles, the dimensions of the simulation box are +included in each snapshot. For an orthogonal simulation box this +information is formatted as: .. parsed-literal:: @@ -316,10 +320,13 @@ bounding box extents (xlo_bound, xhi_bound, etc.) are calculated from the triclinic parameters, and how to transform those parameters to and from other commonly used triclinic representations. -The "ITEM: ATOMS" line in each snapshot lists column descriptors for -the per-atom lines that follow. For example, the descriptors would be -"id type xs ys zs" for the default *atom* style, and would be the atom -attributes you specify in the dump command for the *custom* style. +The *atom* and *custom* styles output a "ITEM: NUMBER OF ATOMS" line +with the count of atoms in the snapshot. Likewise they output an +"ITEM: ATOMS" line which includes column descriptors for the per-atom +lines that follow. For example, the descriptors would be "id type xs +ys zs" for the default *atom* style, and would be the atom attributes +you specify in the dump command for the *custom* style. Each +subsequent line will list the data for a single atom. For style *atom*, atom coordinates are written to the file, along with the atom ID and atom type. By default, atom coords are written in a @@ -332,12 +339,31 @@ added for each atom via dump_modify. Style *custom* allows you to specify a list of atom attributes to be written to the dump file for each atom. Possible attributes are listed above and will appear in the order specified. You cannot -specify a quantity that is not defined for a particular simulation---such as -*q* for atom style *bond*, since that atom style does not -assign charges. Dumps occur at the very end of a timestep, so atom -attributes will include effects due to fixes that are applied during -the timestep. An explanation of the possible dump custom attributes -is given below. +specify a quantity that is not defined for a particular +simulation---such as *q* for atom style *bond*, since that atom style +does not assign charges. Dumps occur at the very end of a timestep, +so atom attributes will include effects due to fixes that are applied +during the timestep. An explanation of the possible dump custom +attributes is given below. + +.. versionadded:: TBD + +For style *grid* the extent of the Nx by Ny by Nz grid that overlays +the simulation domain is output with each snapshot: + +.. parsed-literal:: + + ITEM: GRID EXTENT + nx ny nz + +For 2d simulations, nz will be 1. There will also be an "ITEM: GRID +DATA" line which includes column descriptors for the per grid cell +data. Each subsequent line (Nx * Ny * Nz lines) will list the data +for a single grid cell. If grid cell IDs are included in the output +via the :doc:`compute property/grid ` command, +then the IDs will range from 1 to N = Nx*Ny*Nz. The ordering of IDs +is with the x index varying fastest, then the y index, and the z index +varying slowest. For style *local*, local output generated by :doc:`computes ` and :doc:`fixes ` is used to generate lines of output that is @@ -351,6 +377,17 @@ generate information on bonds, angles, etc. that can be cut and pasted directly into a data file read by the :doc:`read_data ` command. +---------- + +Dump files in other popular formats: + + +.. note:: + + This section only discusses file formats relevant to this doc page. + The top of this page has links to other dump commands (with their + own pages) which write files in additional popular formats. + Style *cfg* has the same command syntax as style *custom* and writes extended CFG format files, as used by the `AtomEye `_ visualization package. @@ -387,15 +424,15 @@ periodic box. Note that these coordinates may thus be far outside the box size stored with the snapshot. The *xtc* style writes XTC files, a compressed trajectory format used -by the GROMACS molecular dynamics package, and described -`here `_. +by the GROMACS molecular dynamics package, and described `here +`_. The precision used in XTC files can be adjusted via the :doc:`dump_modify ` command. The default value of 1000 means that coordinates are stored to 1/1000 nanometer accuracy. XTC -files are portable binary files written in the NFS XDR data format, -so that any machine which supports XDR should be able to read them. -The number of atoms per snapshot cannot change with the *xtc* style. -The *unwrap* option of the :doc:`dump_modify ` command allows +files are portable binary files written in the NFS XDR data format, so +that any machine which supports XDR should be able to read them. The +number of atoms per snapshot cannot change with the *xtc* style. The +*unwrap* option of the :doc:`dump_modify ` command allows XTC coordinates to be written "unwrapped" by the image flags for each atom. Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the @@ -404,27 +441,41 @@ box. Note that these coordinates may thus be far outside the box size stored with the snapshot. The *xyz* style writes XYZ files, which is a simple text-based -coordinate format that many codes can read. Specifically it has -a line with the number of atoms, then a comment line that is -usually ignored followed by one line per atom with the atom type -and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom. -You can use the :doc:`dump_modify element ` option to change the -output from using the (numerical) atom type to an element name (or some other -label). This will help many visualization programs to guess bonds and colors. +coordinate format that many codes can read. Specifically it has a line +with the number of atoms, then a comment line that is usually ignored +followed by one line per atom with the atom type and the :math:`x`-, +:math:`y`-, and :math:`z`-coordinate of that atom. You can use the +:doc:`dump_modify element ` option to change the output +from using the (numerical) atom type to an element name (or some other +label). This will help many visualization programs to guess bonds and +colors. + +.. versionadded:: TBD + +The *grid/vtk* style writes VTK files for grid data on a regular +rectilinear grid. Its content is conceptually similar to that of the +text file produced by the *grid* style, except that it in an XML-based +format which visualization programs which support the VTK format can +read, e.g. the `ParaView tool `_. For this +style, there can only be 1 or 3 per grid cell attributes specified. +If it is a single value, it is a scalar quantity. If 3 values are +specified it is encoded in the VTK file as a vector quantity (for each +grid cell). The filename for this style must include a "\*" wildcard +character to produce one file per snapshot; see details below. .. versionadded:: 4May2022 Dump style *yaml* has the same command syntax as style *custom* and -writes YAML format files that can be easily parsed by a variety of data -processing tools and programming languages. Each timestep will be -written as a YAML "document" (i.e., starts with "---" and ends with +writes YAML format files that can be easily parsed by a variety of +data processing tools and programming languages. Each timestep will +be written as a YAML "document" (i.e., starts with "---" and ends with "..."). The style supports writing one file per timestep through the -"\*" wildcard but not multi-processor outputs with the "%" token in the -filename. In addition to per-atom data, :doc:`thermo ` data can -be included in the *yaml* style dump file using the :doc:`dump_modify -thermo yes `. The data included in the dump file uses the -"thermo" tag and is otherwise identical to data specified by the -:doc:`thermo_style ` command. +"\*" wildcard but not multi-processor outputs with the "%" token in +the filename. In addition to per-atom data, :doc:`thermo ` +data can be included in the *yaml* style dump file using the +:doc:`dump_modify thermo yes `. The data included in the +dump file uses the "thermo" tag and is otherwise identical to data +specified by the :doc:`thermo_style ` command. Below is an example for a YAML format dump created by the following commands. @@ -435,13 +486,13 @@ Below is an example for a YAML format dump created by the following commands. The tags "time", "units", and "thermo" are optional and enabled by the dump_modify command. The list under the "box" tag has three lines for -orthogonal boxes and four lines for triclinic boxes, where the first three are -the box boundaries and the fourth the three tilt factors (:math:`xy`, -:math:`xz`, :math:`yz`). The "thermo" data follows the format of the *yaml* -thermo style. The "keywords" tag lists the per-atom properties contained in -the "data" columns, which contain a list with one line per atom. The keywords -may be renamed using the dump_modify command same as for the *custom* dump -style. +orthogonal boxes and four lines for triclinic boxes, where the first +three are the box boundaries and the fourth the three tilt factors +(:math:`xy`, :math:`xz`, :math:`yz`). The "thermo" data follows the +format of the *yaml* thermo style. The "keywords" tag lists the +per-atom properties contained in the "data" columns, which contain a +list with one line per atom. The keywords may be renamed using the +dump_modify command same as for the *custom* dump style. .. code-block:: yaml @@ -479,11 +530,7 @@ style. ---------- -Note that *atom*, *custom*, *dcd*, *xtc*, and *xyz* style dump files -can be read directly by `VMD `_, a -popular molecular viewing program. - ----------- +Frequency of dump output: Dumps are performed on timesteps that are a multiple of :math:`N` (including timestep 0) and on the last timestep of a minimization if @@ -508,29 +555,35 @@ every/time ` command can be used. This can be useful when the timestep size varies during a simulation run, e.g. by use of the :doc:`fix dt/reset ` command. -The specified filename determines how the dump file(s) is written. -The default is to write one large text file, which is opened when the -dump command is invoked and closed when an :doc:`undump ` -command is used or when LAMMPS exits. For the *dcd* and *xtc* styles, -this is a single large binary file. +---------- -Dump filenames can contain two wildcard characters. If a "\*" -character appears in the filename, then one file per snapshot is -written and the "\*" character is replaced with the timestep value. -For example, tmp.dump.\* becomes tmp.dump.0, tmp.dump.10000, -tmp.dump.20000, etc. This option is not available for the *dcd* and -*xtc* styles. Note that the :doc:`dump_modify pad ` -command can be used to insure all timestep numbers are the same length -(e.g., 00010), which can make it easier to read a series of dump files -in order with some post-processing tools. +Dump filenames: + +The specified dump filename determines how the dump file(s) is +written. The default is to write one large text file, which is opened +when the dump command is invoked and closed when an :doc:`undump +` command is used or when LAMMPS exits. For the *dcd* and +*xtc* styles, this is a single large binary file. + +Many of the styles allow dump filenames to contain either or both of +two wildcard characters. If a "\*" character appears in the filename, +then one file per snapshot is written and the "\*" character is +replaced with the timestep value. For example, tmp.dump.\* becomes +tmp.dump.0, tmp.dump.10000, tmp.dump.20000, etc. This option is not +available for the *dcd* and *xtc* styles. Note that the +:doc:`dump_modify pad ` command can be used to insure all +timestep numbers are the same length (e.g., 00010), which can make it +easier to read a series of dump files in order with some +post-processing tools. If a "%" character appears in the filename, then each of P processors writes a portion of the dump file, and the "%" character is replaced -with the processor ID from :math:`0` to :math:`P-1`. For example, tmp.dump.% -becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, etc. This creates -smaller files and can be a fast mode of output on parallel machines that -support parallel I/O for output. This option is **not** available for the -*dcd*, *xtc*, *xyz*, and *yaml* styles. +with the processor ID from :math:`0` to :math:`P-1`. For example, +tmp.dump.% becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, +etc. This creates smaller files and can be a fast mode of output on +parallel machines that support parallel I/O for output. This option is +**not** available for the *dcd*, *xtc*, *xyz*, *grid/vtk*, and *yaml* +styles. By default, :math:`P` is the the number of processors, meaning one file per processor, but :math:`P` can be set to a smaller value via the *nfile* or @@ -541,47 +594,41 @@ when running on large numbers of processors. Note that using the "\*" and "%" characters together can produce a large number of small dump files! -For the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio* -styles, a single dump file is written in parallel via the MPI-IO -library, which is part of the MPI standard for versions 2.0 and above. -Using MPI-IO requires two steps. First, build LAMMPS with its MPIIO -package installed, viz., - -.. code-block:: bash - - make yes-mpiio # installs the MPIIO package - make mpi # build LAMMPS for your platform - -Second, use a dump filename which contains ".mpiio". Note that it does -not have to end in ".mpiio", just contain those characters. Unlike -MPI-IO restart files, which must be both written and read using MPI-IO, -the dump files produced by these MPI-IO styles are identical in format -to the files produced by their non-MPI-IO style counterparts. This -means you can write a dump file using MPI-IO and use the :doc:`read_dump +For styles that end with *mpiio* an ".mpiio" must appear somewhere in +the specified filename. These styles write their dump file in +parallel via the MPI-IO library, which is part of the MPI standard for +versions 2.0 and above. Note these styles are identical in command +syntax to the corresponding styles without "mpiio". Likewise, the +dump files produced by these MPI-IO styles are identical in format to +the files produced by their non-MPI-IO style counterparts. This means +you can write a dump file using MPI-IO and use the :doc:`read_dump ` command or perform other post-processing, just as if the dump file was not written using MPI-IO. +Because MPI-IO dump files are one large file which all processors +write to, you cannot use the "%" wildcard character described above in +the filename. However you can use the ".bin" or ".lammpsbin" suffix +described below. Again, this file will be written in parallel and +have the same binary format as if it were written without MPI-IO. + .. warning:: - The MPIIO package is currently unmaintained and has become - unreliable. Use with caution. + The MPIIO package within LAMMPS is currently unmaintained and has + become unreliable. Use with caution. -Note that MPI-IO dump files are one large file which all processors -write to. You thus cannot use the "%" wildcard character described -above in the filename since that specifies generation of multiple files. -You can use the ".bin" or ".lammpsbin" suffix described below in an -MPI-IO dump file; again this file will be written in parallel and have -the same binary format as if it were written without MPI-IO. +---------- -If the filename ends with ".bin" or ".lammpsbin", the dump file (or -files, if "\*" or "%" is also used) is written in binary format. A -binary dump file will be about the same size as a text version, but will -typically write out much faster. Of course, when post-processing, you -will need to convert it back to text format (see the :ref:`binary2txt -tool `) or write your own code to read the binary file. The -format of the binary file can be understood by looking at the -:file:`tools/binary2txt.cpp` file. This option is only available for -the *atom* and *custom* styles. +Compression of dump file data: + +If the specified filename ends with ".bin" or ".lammpsbin", the dump +file (or files, if "\*" or "%" is also used) is written in binary +format. A binary dump file will be about the same size as a text +version, but will typically write out much faster. Of course, when +post-processing, you will need to convert it back to text format (see +the :ref:`binary2txt tool `) or write your own code to read +the binary file. The format of the binary file can be understood by +looking at the :file:`tools/binary2txt.cpp` file. This option is only +available for the *atom* and *custom* styles. If the filename ends with ".gz", the dump file (or files, if "\*" or "%" is also used) is written in gzipped format. A gzipped dump file will be @@ -589,19 +636,40 @@ about :math:`3\times` smaller than the text version, but will also take longer to write. This option is not available for the *dcd* and *xtc* styles. +Note that styles that end with *gz* are identical in command syntax to +the corresponding styles without "gz", however, they generate +compressed files using the zlib library. Thus the filename suffix +".gz" is mandatory. This is an alternative approach to writing +compressed files via a pipe, as done by the regular dump styles, which +may be required on clusters where the interface to the high-speed +network disallows using the fork() library call (which is needed for a +pipe). For the remainder of this page, you should thus consider the +*atom* and *atom/gz* styles (etc.) to be inter-changeable, with the +exception of the required filename suffix. + +Similarly, styles that end with *zstd* are identical to the gz styles, +but use the Zstd compression library instead and require a ".zst" +suffix. See the :doc:`dump_modify ` page for details on +how to control the compression level in both variants. + ---------- -Note that in the discussion which follows, for styles which can -reference values from a compute or fix or custom atom property, like the -*custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i` -can be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the number of columns in the array, then an -asterisk with no numeric values means all column indices from 1 to -:math:`N`. A leading asterisk means all indices from 1 to n -(inclusive). A trailing asterisk means all indices from m to :math:`N` -(inclusive). A middle asterisk means all indices from m to n -(inclusive). +Arguments for different styles: + +The sections below describe per-atom, local, and per grid cell +attributes which can be used as arguments to the various styles. + +Note that in the discussion below, for styles which can reference +values from a compute or fix or custom atom property, like the +*custom*\ , *cfg*\ , *grid* or *local* styles, the bracketed index +:math:`i` can be specified using a wildcard asterisk with the index to +effectively specify multiple values. This takes the form "\*" or +"\*n" or "m\*" or "m\*n". If :math:`N` is the number of columns in +the array, then an asterisk with no numeric values means all column +indices from 1 to :math:`N`. A leading asterisk means all indices +from 1 to n (inclusive). A trailing asterisk means all indices from m +to :math:`N` (inclusive). A middle asterisk means all indices from m +to n (inclusive). Using a wildcard is the same as if the individual columns of the array had been listed one by one. For example, these two dump commands are @@ -617,63 +685,7 @@ command creates a per-atom array with six columns: ---------- -This section explains the local attributes that can be specified as -part of the *local* style. - -The *index* attribute can be used to generate an index number from 1 -to :math:`N` for each line written into the dump file, where :math:`N` is the -total number of local datums from all processors, or lines of output that -will appear in the snapshot. Note that because data from different -processors depend on what atoms they currently own, and atoms migrate -between processor, there is no guarantee that the same index will be -used for the same info (e.g., a particular bond) in successive snapshots. - -The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays -calculated by a :doc:`compute ` to be output. The ID in the -attribute should be replaced by the actual ID of the compute that has -been defined previously in the input script. See the -:doc:`compute ` command for details. There are computes for -calculating local information such as indices, types, and energies for -bonds and angles. - -Note that computes which calculate global or per-atom quantities, as -opposed to local quantities, cannot be output in a dump local command. -Instead, global quantities can be output by the :doc:`thermo_style -custom ` command, and per-atom quantities can be output -by the dump custom command. - -If *c_ID* is used as a attribute, then the local vector calculated by -the compute is printed. If *c_ID[i]* is used, then :math:`i` must be in the -range from :math:`1-M`, which will print the Ith column of the local array -with :math:`M` columns calculated by the compute. See the discussion above -for how :math:`i` can be specified with a wildcard asterisk to effectively -specify multiple values. - -The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays -calculated by a :doc:`fix ` to be output. The ID in the attribute -should be replaced by the actual ID of the fix that has been defined -previously in the input script. - -If *f_ID* is used as a attribute, then the local vector calculated by -the fix is printed. If *f_ID[i]* is used, then :math:`i` must be in the -range :math:`1`--:math:`M`, which will print the :math:`i`\ th column of the -local with :math:`M` columns calculated by the fix. See the discussion above -for how :math:`i` can be specified with a wildcard asterisk to effectively -specify multiple values. - -Here is an example of how to dump bond info for a system, including -the distance and energy of each bond: - -.. code-block:: LAMMPS - - compute 1 all property/local batom1 batom2 btype - compute 2 all bond/local dist eng - dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] - ----------- - -This section explains the atom attributes that can be specified as -part of the *custom* and *cfg* styles. +Per-atom attributes used as arguments to the *custom* and *cfg* styles: The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. @@ -808,6 +820,97 @@ which could then be output into dump files. ---------- +Attributes used as arguments to the *local* style: + +The *index* attribute can be used to generate an index number from 1 +to N for each line written into the dump file, where N is the total +number of local datums from all processors, or lines of output that +will appear in the snapshot. Note that because data from different +processors depend on what atoms they currently own, and atoms migrate +between processor, there is no guarantee that the same index will be +used for the same info (e.g. a particular bond) in successive +snapshots. + +The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays +calculated by a :doc:`compute ` to be output. The ID in the +attribute should be replaced by the actual ID of the compute that has +been defined previously in the input script. See the +:doc:`compute ` command for details. There are computes for +calculating local information such as indices, types, and energies for +bonds and angles. + +Note that computes which calculate global or per-atom quantities, as +opposed to local quantities, cannot be output in a dump local command. +Instead, global quantities can be output by the :doc:`thermo_style +custom ` command, and per-atom quantities can be output +by the dump custom command. + +If *c_ID* is used as a attribute, then the local vector calculated by +the compute is printed. If *c_ID[I]* is used, then I must be in the +range from 1-M, which will print the Ith column of the local array +with M columns calculated by the compute. See the discussion above +for how I can be specified with a wildcard asterisk to effectively +specify multiple values. + +The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays +calculated by a :doc:`fix ` to be output. The ID in the attribute +should be replaced by the actual ID of the fix that has been defined +previously in the input script. + +If *f_ID* is used as a attribute, then the local vector calculated by +the fix is printed. If *f_ID[I]* is used, then I must be in the +range from 1-M, which will print the Ith column of the local with M +columns calculated by the fix. See the discussion above for how I can +be specified with a wildcard asterisk to effectively specify multiple +values. + +Here is an example of how to dump bond info for a system, including +the distance and energy of each bond: + +.. code-block:: LAMMPS + + compute 1 all property/local batom1 batom2 btype + compute 2 all bond/local dist eng + dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] + +---------- + +Attributes used as arguments to the *grid* and *grid/vtk* styles: + +The attributes that begin with *c_ID* and *f_ID* both take +colon-separated fields *gname* and *dname*. These refer to a grid +name and data field name which is defined by the compute or fix. Note +that a compute or fix can define one or more grids (of different +sizes) and one or more data fields for each of those grids. The sizes +of all grids output in a single dump grid command must be the same. + +The *c_ID:gname:dname* and *c_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`compute ` to +be output. The ID in the attribute should be replaced by the actual +ID of the compute that has been defined previously in the input +script. + +If *c_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the compute is printed. If *c_ID:gname:dname[I]* is +used, then I must be in the range from 1-M, which will print the Ith +column of the per-grid array with M columns calculated by the compute. +See the discussion above for how I can be specified with a wildcard +asterisk to effectively specify multiple values. + +The *f_ID:gname:dname* and *f_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`fix ` to be +output. The ID in the attribute should be replaced by the actual ID +of the fix that has been defined previously in the input script. + +If *f_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the fix is printed. If *f_ID:gname:dname[I]* is used, +then I must be in the range from 1-M, which will print the Ith column +of the per-grid with M columns calculated by the fix. See the +discussion above for how I can be specified with a wildcard asterisk +to effectively specify multiple values. + +---------- + Restrictions """""""""""" @@ -816,9 +919,9 @@ To write gzipped dump files, you must either compile LAMMPS with the See the :doc:`Build settings ` page for details. While a dump command is active (i.e., has not been stopped by using -the :doc:`undump command `), no commands may be used that will change -the timestep (e.g., :doc:`reset_timestep `). LAMMPS -will terminate with an error otherwise. +the :doc:`undump command `), no commands may be used that will +change the timestep (e.g., :doc:`reset_timestep `). +LAMMPS will terminate with an error otherwise. The *atom/gz*, *cfg/gz*, *custom/gz*, and *xyz/gz* styles are part of the COMPRESS package. They are only enabled if LAMMPS was built with diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index c9e838b7cf..c1c0173e96 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -24,7 +24,7 @@ Syntax * color = atom attribute that determines color of each atom * diameter = atom attribute that determines size of each atom * zero or more keyword/value pairs may be appended -* keyword = *atom* or *adiam* or *bond* or *line* or *tri* or *body* or *fix* or *size* or *view* or *center* or *up* or *zoom* or *box* or *axes* or *subbox* or *shiny* or *ssao* +* keyword = *atom* or *adiam* or *bond* or *grid* or *line* or *tri* or *body* or *fix* or *size* or *view* or *center* or *up* or *zoom* or *box* or *axes* or *subbox* or *shiny* or *ssao* .. parsed-literal:: @@ -34,6 +34,14 @@ Syntax color = *atom* or *type* or *none* width = number or *atom* or *type* or *none* number = numeric value for bond width (distance units) + *grid* = per-grid value to use when coloring each grid cell + per-grid value = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I] + gname = name of grid defined by compute or fix + dname = name of data field defined by compute or fix + c_ID = per-grid vector calculated by a compute with ID + c_ID[I] = Ith column of per-grid array calculated by a compute with ID + f_ID = per-grid vector calculated by a fix with ID + f_ID[I] = Ith column of per-grid array calculated by a fix with ID *line* = color width color = *type* width = numeric value for line width (distance units) @@ -95,7 +103,7 @@ Syntax dump_modify dump-ID keyword values ... * these keywords apply only to the *image* and *movie* styles and are documented on this page -* keyword = *acolor* or *adiam* or *amap* or *backcolor* or *bcolor* or *bdiam* or *boxcolor* or *color* or *bitrate* or *framerate* +* keyword = *acolor* or *adiam* or *amap* or *gmap* or *backcolor* or *bcolor* or *bdiam* or *bitrate* or *boxcolor* or *color* or *framerate* or *gmap* * see the :doc:`dump modify ` doc page for more general keywords .. parsed-literal:: @@ -134,15 +142,16 @@ Syntax *bdiam* args = type diam type = bond type or range of types (see below) diam = diameter of bonds of that type (distance units) + *bitrate* arg = rate + rate = target bitrate for movie in kbps *boxcolor* arg = color color = name of color for simulation box lines and processor sub-domain lines *color* args = name R G B name = name of color R,G,B = red/green/blue numeric values from 0.0 to 1.0 - *bitrate* arg = rate - rate = target bitrate for movie in kbps *framerate* arg = fps fps = frames per second for movie + *gmap* args = identical to *amap* args Examples """""""" @@ -214,7 +223,7 @@ Similarly, the format of the resulting movie is chosen with the and thus details have to be looked up in the `FFmpeg documentation `_. Typical examples are: .avi, .mpg, .m4v, .mp4, .mkv, .flv, .mov, .gif Additional settings of the movie -compression like bitrate and framerate can be set using the +compression like *bitrate* and *framerate* can be set using the dump_modify command as described below. To write out JPEG and PNG format files, you must build LAMMPS with @@ -300,13 +309,13 @@ settings, they are interpreted in the following way. If "vx", for example, is used as the *color* setting, then the color of the atom will depend on the x-component of its velocity. The association of a per-atom value with a specific color is determined by -a "color map", which can be specified via the dump_modify command, as -described below. The basic idea is that the atom-attribute will be -within a range of values, and every value within the range is mapped -to a specific color. Depending on how the color map is defined, that -mapping can take place via interpolation so that a value of -3.2 is -halfway between "red" and "blue", or discretely so that the value of --3.2 is "orange". +a "color map", which can be specified via the dump_modify amap +command, as described below. The basic idea is that the +atom-attribute will be within a range of values, and every value +within the range is mapped to a specific color. Depending on how the +color map is defined, that mapping can take place via interpolation so +that a value of -3.2 is halfway between "red" and "blue", or +discretely so that the value of -3.2 is "orange". If "vx", for example, is used as the *diameter* setting, then the atom will be rendered using the x-component of its velocity as the @@ -948,6 +957,17 @@ frequently. ---------- +The *gmap* keyword can be used with the dump image command, with its +*grid* keyword, to setup a color map. The color map is used to assign +a specific RGB (red/green/blue) color value to an individual grid cell +when it is drawn, based on the grid cell value, which is a numeric +quantity specified with the *grid* keyword. + +The arguments for the *gmap* keyword are identical to those for the +*amap* keyword (for atom coloring) described above. + +---------- + Restrictions """""""""""" @@ -1031,6 +1051,7 @@ The defaults for the dump_modify keywords specific to dump image and dump movie * boxcolor = yellow * color = 140 color names are pre-defined as listed below * framerate = 24 +* gmap = min max cf 0.0 2 min blue max red ---------- diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst index 4ec872cb89..56b5c2a162 100644 --- a/doc/src/dump_vtk.rst +++ b/doc/src/dump_vtk.rst @@ -90,8 +90,8 @@ hexahedrons in either legacy .vtk or .vtu XML format. Style *vtk* allows you to specify a list of atom attributes to be written to the dump file for each atom. The list of possible attributes -is the same as for the :doc:`dump_style custom ` command; see -its page for a listing and an explanation of each attribute. +is the same as for the :doc:`dump_style custom ` command; see its +documentation page for a listing and an explanation of each attribute. .. note:: diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 5b4505459e..d155e70493 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -77,26 +77,31 @@ for individual fixes for info on which ones can be restarted. ---------- -Some fixes calculate one of three styles of quantities: global, -per-atom, or local, which can be used by other commands or output as -described below. A global quantity is one or more system-wide values -(e.g., the energy of a wall interacting with particles). A per-atom -quantity is one or more values per atom (e.g., the displacement vector -for each atom since time 0). Per-atom values are set to 0.0 for atoms -not in the specified fix group. Local quantities are calculated by -each processor based on the atoms it owns, but there may be zero or -more per atoms. +Some fixes calculate one or more of four styles of quantities: global, +per-atom, local, or per-grid, which can be used by other commands or +output as described below. A global quantity is one or more +system-wide values, e.g. the energy of a wall interacting with +particles. A per-atom quantity is one or more values per atom, +e.g. the displacement vector for each atom since time 0. Per-atom +values are set to 0.0 for atoms not in the specified fix group. Local +quantities are calculated by each processor based on the atoms it +owns, but there may be zero or more per atoms. Per-grid quantities +are calculated on a regular 2d or 3d grid which overlays a 2d or 3d +simulation domain. The grid points and the data they store are +distributed across processors; each processor owns the grid points +which fall within its sub-domain. -Note that a single fix can produce either global or per-atom or local -quantities (or none at all), but not both global and per-atom. It can -produce local quantities in tandem with global or per-atom quantities. -The fix page will explain. +Note that a single fix typically produces either global or per-atom or +local or per-grid values (or none at all). It does not produce both +global and per-atom. It can produce local or per-grid values in +tandem with global or per-atom values. The fix doc page will explain +the details. -Global, per-atom, and local quantities each come in three kinds: a -single scalar value, a vector of values, or a 2d array of values. The -doc page for each fix describes the style and kind of values it -produces (e.g., a per-atom vector). Some fixes produce more than one -kind of a single style (e.g., a global scalar and a global vector). +Global, per-atom, local, and per-grid quantities come in three kinds: +a single scalar value, a vector of values, or a 2d array of values. +The doc page for each fix describes the style and kind of values it +produces, e.g. a per-atom vector. Some fixes produce more than one +kind of a single style, e.g. a global scalar and a global vector. When a fix quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -185,6 +190,7 @@ accelerated styles exist. * :doc:`ave/chunk ` - compute per-chunk time-averaged quantities * :doc:`ave/correlate ` - compute/output time correlations * :doc:`ave/correlate/long ` - alternative to :doc:`ave/correlate ` that allows efficient calculation over long time windows +* :doc:`ave/grid ` - compute per-grid time-averaged quantities * :doc:`ave/histo ` - compute/output time-averaged histograms * :doc:`ave/histo/weight ` - weighted version of fix ave/histo * :doc:`ave/time ` - compute/output global time-averaged quantities @@ -360,6 +366,7 @@ accelerated styles exist. * :doc:`saed/vtk ` - time-average the intensities from :doc:`compute saed ` * :doc:`setforce ` - set the force on each atom * :doc:`setforce/spin ` - set magnetic precession vectors on each atom +* :doc:`sgcmc ` - fix for hybrid semi-grand canonical MD/MC simulations * :doc:`shake ` - SHAKE constraints on bonds and/or angles * :doc:`shardlow ` - integration of DPD equations of motion using the Shardlow splitting * :doc:`smd ` - applied a steered MD force to a group diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 4988064766..3c358c9aa5 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -112,6 +112,17 @@ or atoms in a spatial bin. See the :doc:`compute chunk/atom page for details of how chunks can be defined and examples of how they can be used to measure properties of a system. +Note that if the :doc:`compute chunk/atom ` +command defines spatial bins, the fix ave/chunk command performs a +similar computation as the :doc:`fix ave/grid ` command. +However, the per-bin outputs from the fix ave/chunk command are +global; each processor stores a copy of the entire set of bin data. +By contrast, the :doc:`fix ave/grid ` command uses a +distributed grid where each processor owns a subset of the bins. Thus +it is more efficient to use the :doc:`fix ave/grid ` +command when the grid is large and a simulation is run on many +processors. + Note that only atoms in the specified group contribute to the summing and averaging calculations. The :doc:`compute chunk/atom ` command defines its own group as well as an @@ -141,10 +152,11 @@ quantities. :doc:`Variables ` of style *atom* are the only ones that can be used with this fix since all other styles of variable produce global quantities. -Note that for values from a compute or fix, the bracketed index I can -be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the size of the vector (for *mode* = scalar) or the +Note that for values from a compute or fix that produces a per-atom +array (multiple values per atom), the bracketed index I can be +specified using a wildcard asterisk with the index to effectively +specify multiple values. This takes the form "\*" or "\*n" or "n\*" +or "m\*n". If :math:`N` = the size of the vector (for *mode* = scalar) or the number of columns in the array (for *mode* = vector), then an asterisk with no numeric values means all indices from 1 to :math:`N`. A leading asterisk means all indices from 1 to n (inclusive). A trailing @@ -359,6 +371,8 @@ For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the per-sample sum normalization will be the current volume at each sampling step. +---------- + The *ave* keyword determines how the per-chunk values produced every :math:`N_\text{freq}` steps are averaged with values produced on previous steps that were multiples of :math:`N_\text{freq}`, before they are accessed by @@ -385,6 +399,8 @@ of the individual chunk values on time steps 8000, 9000, and 10000. Outputs on early steps will average over less than :math:`M` values if they are not available. +---------- + The *bias* keyword specifies the ID of a temperature compute that removes a "bias" velocity from each atom, specified as *bias-ID*\ . It is only used when the *temp* value is calculated, to compute the @@ -415,6 +431,8 @@ set to the remaining degrees of freedom for the entire molecule (entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid molecule. +---------- + The *file* keyword allows a filename to be specified. Every :math:`N_\text{freq}` timesteps, a section of chunk info will be written to a text file in the following format. A line with the timestep and number of @@ -523,12 +541,14 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, -:doc:`fix ave/histo `, :doc:`fix ave/time `, -:doc:`variable `, :doc:`fix ave/correlate ` +:doc:`compute `, :doc:`fix ave/atom `, `fix +:doc:ave/histo `, :doc:`fix ave/time `, +:doc:`variable `, :doc:`fix ave/correlate +:doc:`, `fix ave/atogrid ` + Default """"""" -The option defaults are norm = all, ave = one, bias = none, no file output, and -title 1,2,3 = strings as described above. +The option defaults are norm = all, ave = one, bias = none, no file +output, and title 1,2,3 = strings as described above. diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst new file mode 100644 index 0000000000..fe22e5e7ef --- /dev/null +++ b/doc/src/fix_ave_grid.rst @@ -0,0 +1,509 @@ +.. index:: fix ave/grid + +fix ave/grid command +===================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID ave/grid Nevery Nrepeat Nfreq Nx Ny Nz value1 value2 ... keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* ave/grid = style name of this fix command +* Nevery = use input values every this many timesteps +* Nrepeat = # of times to use input values for calculating averages +* Nfreq = calculate averages every this many timesteps +* Nx, Ny, Nz = grid size in each dimension +* one or more per-atom or per-grid input values can be listed +* per-atom value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name + + .. parsed-literal:: + + vx,vy,vz,fx,fy,fz,mass = atom attribute (velocity, force component, mass) + density/number, density/mass = number or mass density (per volume) + temp = temperature + c_ID = per-atom vector calculated by a compute with ID + c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-atom vector calculated by a fix with ID + f_ID[I] = Ith column of per-atom array calculated by a fix with ID, I can include wildcard (see below) + v_name = per-atom vector calculated by an atom-style variable with name + +* per-grid value = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I] + + .. parsed-literal:: + + gname = name of grid defined by compute or fix + dname = name of data field defined by compute or fix + c_ID = per-grid vector calculated by a compute with ID + c_ID[I] = Ith column of per-grid array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-grid vector calculated by a fix with ID + f_ID[I] = Ith column of per-grid array calculated by a fix with ID, I can include wildcard (see below) + +* zero or more keyword/arg pairs may be appended +* keyword = *discard* or *norm* or *ave* or *bias* or *adof* or *cdof* + + .. parsed-literal:: + + *discard* arg = *yes* or *no* + yes = discard an atom outside grid in a non-periodic dimension + no = remap an atom outside grid in a non-periodic dimension to first or last grid cell + *norm* arg = *all* or *sample* or *none* = how output on *Nfreq* steps is normalized + all = output is sum of atoms across all *Nrepeat* samples, divided by atom count + sample = output is sum of *Nrepeat* sample averages, divided by *Nrepeat* + none = output is sum of *Nrepeat* sample sums, divided by *Nrepeat* + *ave* args = *one* or *running* or *window M* + one = output new average value every Nfreq steps + running = output cumulative average of all previous Nfreq steps + window M = output average of M most recent Nfreq steps + *bias* arg = bias-ID + bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation + *adof* value = dof_per_atom + dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation + *cdof* value = dof_per_grid_cell + dof_per_grid_cell = add this many degrees-of-freedom per grid_cell for temperature calculation + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all ave/grid 10000 1 10000 10 10 10 fx fy fz c_myMSD[*] + fix 1 flow ave/grid 100 10 1000 20 20 30 f_TTM:grid:data + +Description +""""""""""" + +Overlay the 2d or 3d simulation box with a uniformly spaced 2d or 3d +grid and use it to either (a) time-average per-atom quantities for the +atoms in each grid cell, or to (b) time-average per-grid quantities +produced by other computes or fixes. This fix operates in either +"per-atom mode" (all input values are per-atom) or in "per-grid mode" +(all input values are per-grid). You cannot use both per-atom and +per-grid inputs in the same command. + +The grid created by this command is distributed; each processor owns +the grid points that are within its sub-domain. This is similar to +the :doc:`fix ave/chunk ` command when it uses chunks +from the :doc:`compute chunk/atom ` command which +are 2d or 3d regular bins. However, the per-bin outputs in that case +are global; each processor stores a copy of the entire set of bin +data. Thus it more efficient to use the fix ave/grid command when the +grid is large and a simulation is run on many processors. + +For per-atom mode, only atoms in the specified group contribute to the +summing and averaging calculations. For per-grid mode, the specified +group is ignored. + +---------- + +The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what +timesteps the input values will be accessed and contribute to the +average. The final averaged quantities are generated on timesteps +that are a multiples of *Nfreq*\ . The average is over *Nrepeat* +quantities, computed in the preceding portion of the simulation every +*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and +*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps +contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery +can not exceed Nfreq. + +For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on +timesteps 90,92,94,96,98,100 will be used to compute the final average +on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on +timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time +averaging is done; values are simply generated on timesteps +100,200,etc. + +In per-atom mode, each input value can also be averaged over the atoms +in each grid cell. The way the averaging is done across the *Nrepeat* +timesteps to produce output on the *Nfreq* timesteps, and across +multiple *Nfreq* outputs, is determined by the *norm* and *ave* +keyword settings, as discussed below. + +---------- + +The *Nx*, *Ny*, and *Nz* arguments specify the size of the grid that +overlays the simulation box. For 2d simulations, *Nz* must be 1. The +*Nx*, *Ny*, *Nz* values can be any positive integer. The grid can be +very coarse compared to the particle count, or very fine. If one or +more of the values = 1, then bins are 2d planes or 1d slices of the +simulation domain. Note that if the total number of grid cells is +small, it may be more efficient to use the doc:`fix ave/chunk +` command which can treat a grid defined by the +:doc:`compute chunk/atom ` command as a global +grid where each processor owns a copy of all the grid cells. If *Nx* += *Ny* = *Nz* = 1 is used, the same calculation would be more +efficiently performed by the doc:`fix ave/atom ` +command. + +If the simulation box size or shape changes during a simulation, the +grid always conforms to the size/shape of the current simulation box. +If one more dimensions have non-periodic shrink-wrapped boundary +conditions, as defined by the :doc:`boundary ` command, then +the grid will extend over the (dynamic) shrink-wrapped extent in each +dimension. If the box shape is triclinic, as explained in :doc:`Howto +triclinic `, then the grid is also triclinic; each +grid cell is a small triclinic cell with the same shape as the +simulation box. + +---------- + +In both per-atom and per-grid mode, input values from a compute or fix +that produces an array of values (multiple values per atom or per grid +point), the bracketed index I can be specified using a wildcard +asterisk with the index to effectively specify multiple values. This +takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = the number of +columns in the array (for *mode* = vector), then an asterisk with no +numeric values means all indices from 1 to N. A leading asterisk +means all indices from 1 to n (inclusive). A trailing asterisk means +all indices from n to N (inclusive). A middle asterisk means all +indices from m to n (inclusive). + +Using a wildcard is the same as if the individual columns of the array +had been listed one by one. E.g. if there were a compute fft/grid +command which produced 3 values for each grid point, these two fix +ave/grid commands would be equivalent: + +.. code-block:: LAMMPS + + compute myFFT all fft/grid 10 10 10 ... + fix 1 all ave/grid 100 1 100 10 10 10 c_myFFT:grid:data[*] + fix 2 all ave/grid 100 1 100 10 10 10 c_myFFT:grid:data[*][1] c_myFFT:grid:data[*][2] c_myFFT:grid:data[3] + +---------- + +*Per-atom mode*: + +Each specified per-atom value can be an atom attribute (velocity, +force component), a number or mass density, a mass or temperature, or +the result of a :doc:`compute ` or :doc:`fix ` or the +evaluation of an atom-style :doc:`variable `. In the latter +cases, the compute, fix, or variable must produce a per-atom quantity, +not a global quantity. Note that the :doc:`compute property/atom +` command provides access to any attribute +defined and stored by atoms. + +The per-atom values of each input vector are summed and averaged +independently of the per-atom values in other input vectors. + +:doc:`Computes ` that produce per-atom quantities are those +which have the word *atom* in their style name. See the doc pages for +individual :doc:`fixes ` to determine which ones produce per-atom +quantities. :doc:`Variables ` of style *atom* are the only +ones that can be used with this fix since all other styles of variable +produce global quantities. + +---------- + +The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are +self-explanatory. As noted above, any other atom attributes can be +used as input values to this fix by using the :doc:`compute +property/atom ` command and then specifying an +input value from that compute. + +The *density/number* value means the number density is computed for +each grid cell, i.e. number/volume. The *density/mass* value means +the mass density is computed for each grid/cell, +i.e. total-mass/volume. The output values are in units of 1/volume or +density (mass/volume). See the :doc:`units ` command page for +the definition of density for each choice of units, e.g. gram/cm\^3. + +The *temp* value computes the temperature for each grid cell, by the +formula + +.. math:: + + \text{KE} = \frac{\text{DOF}}{2} k_B T, + +where KE = total kinetic energy of the atoms in the grid cell ( +:math:`\frac{1}{2} m v^2`), DOF = the total number of degrees of +freedom for all atoms in the grid cell, :math:`k_B` = Boltzmann +constant, and :math:`T` = temperature. + +The DOF is calculated as N\*adof + cdof, where N = number of atoms in +the grid cell, adof = degrees of freedom per atom, and cdof = degrees +of freedom per grid cell. By default adof = 2 or 3 = dimensionality +of system, as set via the :doc:`dimension ` command, and +cdof = 0.0. This gives the usual formula for temperature. + +Note that currently this temperature only includes translational +degrees of freedom for each atom. No rotational degrees of freedom +are included for finite-size particles. Also no degrees of freedom +are subtracted for any velocity bias or constraints that are applied, +such as :doc:`compute temp/partial `, or +:doc:`fix shake ` or :doc:`fix rigid `. This is +because those degrees of freedom (e.g. a constrained bond) could apply +to sets of atoms that are both inside and outside a specific grid +cell, and hence the concept is somewhat ill-defined. In some cases, +you can use the *adof* and *cdof* keywords to adjust the calculated +degrees of freedom appropriately, as explained below. + +Also note that a bias can be subtracted from atom velocities before +they are used in the above formula for KE, by using the *bias* +keyword. This allows, for example, a thermal temperature to be +computed after removal of a flow velocity profile. + +Note that the per-grid-cell temperature calculated by this fix and the +:doc:`compute temp/chunk ` command (using bins) +can be different. The compute calculates the temperature for each +chunk for a single snapshot. This fix can do that but can also time +average those values over many snapshots, or it can compute a +temperature as if the atoms in the grid cell on different timesteps +were collected together as one set of atoms to calculate their +temperature. The compute allows the center-of-mass velocity of each +chunk to be subtracted before calculating the temperature; this fix +does not. + +If a value begins with "c\_", a compute ID must follow which has been +previously defined in the input script. If no bracketed integer is +appended, the per-atom vector calculated by the compute is used. If a +bracketed integer is appended, the Ith column of the per-atom array +calculated by the compute is used. Users can also write code for +their own compute styles and :doc:`add them to LAMMPS `. See +the discussion above for how I can be specified with a wildcard +asterisk to effectively specify multiple values. + +If a value begins with "f\_", a fix ID must follow which has been +previously defined in the input script. If no bracketed integer is +appended, the per-atom vector calculated by the fix is used. If a +bracketed integer is appended, the Ith column of the per-atom array +calculated by the fix is used. Note that some fixes only produce +their values on certain timesteps, which must be compatible with +*Nevery*, else an error results. Users can also write code for their +own fix styles and :doc:`add them to LAMMPS `. See the +discussion above for how I can be specified with a wildcard asterisk +to effectively specify multiple values. + +If a value begins with "v\_", a variable name must follow which has +been previously defined in the input script. Variables of style +*atom* can reference thermodynamic keywords and various per-atom +attributes, or invoke other computes, fixes, or variables when they +are evaluated, so this is a very general means of generating per-atom +quantities to average within grid cells. + +---------- + +*Per-grid mode*: + +The attributes that begin with *c_ID* and *f_ID* both take +colon-separated fields *gname* and *dname*. These refer to a grid +name and data field name which is defined by the compute or fix. Note +that a compute or fix can define one or more grids (of different +sizes) and one or more data fields for each of those grids. The sizes +of all grids used as values for one instance of this fix must be the +same. + +The *c_ID:gname:dname* and *c_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`compute ` to +be accessed. The ID in the attribute should be replaced by the actual +ID of the compute that has been defined previously in the input +script. + +If *c_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the compute is accessed. If *c_ID:gname:dname[I]* is +used, then I must be in the range from 1-M, which will access the Ith +column of the per-grid array with M columns calculated by the compute. +See the discussion above for how I can be specified with a wildcard +asterisk to effectively specify multiple values. + +The *f_ID:gname:dname* and *f_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`fix ` to be +output. The ID in the attribute should be replaced by the actual ID +of the fix that has been defined previously in the input script. + +If *f_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the fix is printed. If *f_ID:gname:dname[I]* is used, +then I must be in the range from 1-M, which will print the Ith column +of the per-grid with M columns calculated by the fix. See the +discussion above for how I can be specified with a wildcard asterisk +to effectively specify multiple values. + +---------- + +Additional optional keywords also affect the operation of this fix and +its outputs. Some are only applicable to per-atom mode. Some are +applicable to both per-atom and per-grid mode. + +The *discard* keyword is only applicable to per-atom mode. If a +dimension of the system is non-periodic, then grid cells will only +span the box dimension (fixed or shrink-wrap boundaries as set by the +:doc:`boundary` command). An atom may thus be slightly outside the +range of grid cells on a particular timestep. If *discard* is set to +*yes* (the default), then the atom will be assigned to the closest +grid cell (lowest or highest) in that dimension. If *discard* is set +to *no* the atom will be ignored. + +---------- + +The *norm* keyword is only applicable to per-atom mode. In per-grid +mode, the *norm* keyword setting is ignored. The output grid value on +an *Nfreq* timestep is the sum of the grid values in each of the +*Nrepeat* samples, divided by *Nrepeat*. + +In per-atom mode, the *norm" keywod affects how averaging is done for +the per-grid values that are output on an *Nfreq* timestep. *Nrepeat* +samples contribute to the output. The *norm* keyword has 3 possible +settings: *all* or *sample* or *none*. *All* is the default. + +In the formulas that follow, SumI is the sum of a per-atom property +over the CountI atoms in a grid cell for a single sample I, where I +varies from 1 to N, and N = Nrepeat. These formulas are used for any +per-atom input value listed above, except *density/number*, +*density/mass*, and *temp*. Those input values are discussed below. + +In per-atom mode, for *norm all* the output grid value on the *Nfreq* +timestep is an average over atoms across the entire *Nfreq* timescale: + +Output = (Sum1 + Sum2 + ... + SumN) / (Count1 + Count2 + ... + CountN) + +In per-atom mode, for *norm sample* the output grid value on the +*Nfreq* timestep is an average of an average: + +Output = (Sum1/Count1 + Sum2/Count2 + ... + SumN/CountN) / Nrepeat + +In per-atom mode, for *norm none* the output grid value on the +*Nfreq* timestep is not normalized by the atom counts: + +Output = (Sum1 + Sum2 + ... SumN) / Nrepeat + +For *density/number* and *density/mass*, the output value is the same +as in the formulas above for *norm all* and *norm sample*, except that +the result is also divided by the grid cell volume. For *norm all*, +this will be the volume at the final *Nfreq* timestep. For *norm +sample*, the divide-by-volume is done for each sample, using the grid +cell volume at the sample timestep. For *norm none*, the output is +the same as for *norm all*. + +For *temp*, the output temperature uses the formula for kinetic energy +KE listed above, and is normalized similarly to the formulas above for +*norm all* and *norm sample*, except for the way the degrees of +freedom (DOF) are calculated. For *norm none*, the output is the same +as for *norm all*. + +For *norm all*, the DOF = *Nrepeat* times *cdof* plus *Count* times +*adof*, where *Count* = (Count1 + Count2 + ... + CountN). The *cdof* +and *adof* keywords are discussed below. The output temperature is +computed with all atoms across all samples contributing. + +For *norm sample*, the DOF for a single sample = *cdof* plus *Count* +times *adof*, where *Count* = CountI for a single sample. The output +temperature is the average of *Nsample* temperatures calculated for +each sample. + +Finally, for all 3 *norm* settings the output count of atoms per grid +cell is: + +Output count = (Count1 + Count2 + ... CountN) / Nrepeat + +This count is the same for all per-atom input values, including +*density/number*, *density/mass*, and *temp*. + +---------- + +The *ave* keyword is applied to both per-atom and per-grid mode. It +determines how the per-grid values produced once every *Nfreq* steps +are averaged with values produced on previous steps that were +multiples of *Nfreq*, before they are accessed by another output +command. + +If the *ave* setting is *one*, which is the default, then the grid +values produced on *Nfreq* timesteps are independent of each other; +they are output as-is without further averaging. + +If the *ave* setting is *running*, then the grid values produced on +*Nfreq* timesteps are summed and averaged in a cumulative sense before +being output. Each output grid value is thus the average of the grid +value produced on that timestep with all preceding values for the same +grid value. This running average begins when the fix is defined; it +can only be restarted by deleting the fix via the :doc:`unfix ` +command, or re-defining the fix by re-specifying it. + +If the *ave* setting is *window*, then the grid values produced on +*Nfreq* timesteps are summed and averaged within a moving "window" of +time, so that the last M values for the same grid are used to produce +the output. E.g. if M = 3 and Nfreq = 1000, then the grid value +output on step 10000 will be the average of the grid values on steps +8000,9000,10000. Outputs on early steps will average over less than M +values if they are not available. + +---------- + +The *bias*, *adof*, and *cdof* keywords are only applicable to +per-atom mode. + +The *bias* keyword specifies the ID of a temperature compute that +removes a "bias" velocity from each atom, specified as *bias-ID*\ . +It is only used when the *temp* value is calculated, to compute the +thermal temperature of each grid cell after the translational kinetic +energy components have been altered in a prescribed way, e.g. to +remove a flow velocity profile. See the doc pages for individual +computes that calculate a temperature to see which ones implement a +bias. + +The *adof* and *cdof* keywords define the values used in the degree of +freedom (DOF) formula described above for temperature calculation for +each grid cell. They are only used when the *temp* value is +calculated. They can be used to calculate a more appropriate +temperature in some cases. Here are 3 examples: + +If grid cells contain some number of water molecules and :doc:`fix +shake ` is used to make each molecule rigid, then you could +calculate a temperature with 6 degrees of freedom (DOF) (3 +translational, 3 rotational) per molecule by setting *adof* to 2.0. + +If :doc:`compute temp/partial ` is used with the +*bias* keyword to only allow the x component of velocity to contribute +to the temperature, then *adof* = 1.0 would be appropriate. + +Using *cdof* = -2 or -3 (for 2d or 3d simulations) will subtract out 2 +or 3 degrees of freedom for each grid cell, similar to how the +:doc:`compute temp ` command subtracts out 3 DOF for the +entire system. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. + +This fix calculates a per-grid array which has one column for each of +the specified input values. The units for each column with be in the +:doc:`units ` for the per-atom or per-grid quantity for the +corresponding input value. If the fix is used in per-atom mode, it +also calculates a per-grid vector with the count of atoms in each grid +cell. The number of rows in the per-grid array and number of values +in the per-grid vector (distributed across all processors) is Nx * +Ny * Nz. + +For access by other commands, the name of the single grid produced by +this fix is "grid". The names of its two per-grid datums are "data" +for the per-grid array and "count" for the per-grid vector (if using +per-atom values). Both datums can be accessed by various :doc:`output +commands `. + +In per-atom mode, the per-grid array values calculated by this fix are +treated as "intensive", since they are typically already normalized by +the count of atoms in each grid cell. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +Restrictions +"""""""""""" +none + +Related commands +"""""""""""""""" + +:doc:`fix ave/atom `, :doc:`fix ave/chunk ` + +Default +""""""" + +The option defaults are discard = yes, norm = all, ave = one, and bias += none. diff --git a/doc/src/fix_ave_spatial.rst b/doc/src/fix_ave_spatial.rst new file mode 100644 index 0000000000..96d87bd8db --- /dev/null +++ b/doc/src/fix_ave_spatial.rst @@ -0,0 +1,9 @@ +Fix ave/spatial command +======================= + +.. meta:: + :http-equiv=Refresh: 5; url='https://docs.lammps.org/Commands_removed.html#fix-ave-spatial-and-fix-ave-spatial-sphere' + +.. deprecated:: 11Dec2015 + +The `fix ave/spatial` command has been superseded by :doc:`fix ave/chunk `. diff --git a/doc/src/fix_ave_spatial_sphere.rst b/doc/src/fix_ave_spatial_sphere.rst new file mode 100644 index 0000000000..a3cacc4115 --- /dev/null +++ b/doc/src/fix_ave_spatial_sphere.rst @@ -0,0 +1,9 @@ +Fix ave/spatial command +======================= + +.. meta:: + :http-equiv=Refresh: 5; url='https://docs.lammps.org/Commands_removed.html#fix-ave-spatial-and-fix-ave-spatial-sphere' + +.. deprecated:: 11Dec2015 + +The `fix ave/spatial/sphere` command has been superseded by :doc:`fix ave/chunk `. diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index 82bcf3d69d..c1e790c691 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -94,12 +94,9 @@ insert (delete) a proton (atom type 2). Besides, the fix implements self-ionization reaction of water :math:`\emptyset \rightleftharpoons \mathrm{H}^++\mathrm{OH}^-`. - - -However, this approach is highly -inefficient at :math:`\mathrm{pH} \approx 7` when the concentration of -both protons and hydroxyl ions is low, resulting in a relatively low -acceptance rate of MC moves. +However, this approach is highly inefficient at :math:`\mathrm{pH} +\approx 7` when the concentration of both protons and hydroxyl ions is +low, resulting in a relatively low acceptance rate of MC moves. A more efficient way is to allow salt ions to participate in ionization reactions, which can be easily achieved via @@ -108,10 +105,13 @@ reactions, which can be easily achieved via fix acid_reaction2 all charge/regulation 4 5 acid_type 1 pH 7.0 pKa 5.0 pIp 2.0 pIm 2.0 -where particles of atom type 4 and 5 are the salt cations and anions, both at activity (effective concentration) of :math:`10^{-2}` mol/l, see :ref:`(Curk1) ` and -:ref:`(Landsgesell) ` for more details. +where particles of atom type 4 and 5 are the salt cations and anions, +both at activity (effective concentration) of :math:`10^{-2}` mol/l, see +:ref:`(Curk1) ` and :ref:`(Landsgesell) ` for more +details. -We could have simultaneously added a base ionization reaction (:math:`\mathrm{B} \rightleftharpoons \mathrm{B}^++\mathrm{OH}^-`) +We could have simultaneously added a base ionization reaction +(:math:`\mathrm{B} \rightleftharpoons \mathrm{B}^++\mathrm{OH}^-`) .. code-block:: LAMMPS @@ -122,7 +122,18 @@ where the fix will attempt to charge :math:`\mathrm{B}` (discharge insert (delete) a hydroxyl ion :math:`\mathrm{OH}^-` of atom type 3. -Dissociated ions and salt ions can be combined into a single particle type, which reduces the number of necessary MC moves and increases sampling performance, see :ref:`(Curk1) `. The :math:`\mathrm{H}^+` and monovalent salt cation (:math:`\mathrm{S}^+`) are combined into a single particle type, :math:`\mathrm{X}^+ = \{\mathrm{H}^+, \mathrm{S}^+\}`. In this case "pIp" refers to the effective concentration of the combined cation type :math:`\mathrm{X}^+` and its value is determined by :math:`10^{-\mathrm{pIp}} = 10^{-\mathrm{pH}} + 10^{-\mathrm{pSp}}`, where :math:`10^{-\mathrm{pSp}}` is the effective concentration of salt cations. For example, at pH=7 and pSp=6 we would find pIp~5.958 and the command that performs reactions with combined ions could read, +Dissociated ions and salt ions can be combined into a single particle +type, which reduces the number of necessary MC moves and increases +sampling performance, see :ref:`(Curk1) `. The +:math:`\mathrm{H}^+` and monovalent salt cation (:math:`\mathrm{S}^+`) +are combined into a single particle type, :math:`\mathrm{X}^+ = +\{\mathrm{H}^+, \mathrm{S}^+\}`. In this case "pIp" refers to the +effective concentration of the combined cation type :math:`\mathrm{X}^+` +and its value is determined by :math:`10^{-\mathrm{pIp}} = +10^{-\mathrm{pH}} + 10^{-\mathrm{pSp}}`, where +:math:`10^{-\mathrm{pSp}}` is the effective concentration of salt +cations. For example, at pH=7 and pSp=6 we would find pIp~5.958 and the +command that performs reactions with combined ions could read, .. code-block:: LAMMPS @@ -138,16 +149,16 @@ If neither the acid or the base type is specified, for example, the fix simply inserts or deletes an ion pair of a free cation (atom type 4) and a free anion (atom type 5) as done in a conventional -grand-canonical MC simulation. Multivalent ions can be inserted (deleted) by using the *onlysalt* keyword. +grand-canonical MC simulation. Multivalent ions can be inserted +(deleted) by using the *onlysalt* keyword. - -The fix is compatible with LAMMPS sub-packages such as *molecule* or -*rigid*. The acid and base particles can be part of larger -molecules or rigid bodies. Free ions that are inserted to or deleted -from the system must be defined as single particles (no bonded -interactions allowed) and cannot be part of larger molecules or rigid -bodies. If *molecule* package is used, all inserted ions have a molecule -ID equal to zero. +This fix is compatible with LAMMPS packages such as MOLECULE or +RIGID. The acid and base particles can be part of larger molecules or +rigid bodies. Free ions that are inserted to or deleted from the system +must be defined as single particles (no bonded interactions allowed) and +cannot be part of larger molecules or rigid bodies. If an atom style +with molecule IDs is used, all inserted ions have a molecule ID equal to +zero. Note that LAMMPS implicitly assumes a constant number of particles (degrees of freedom). Since using this fix alters the total number of @@ -164,14 +175,15 @@ Langevin thermostat: fix fT all langevin 1.0 1.0 1.0 123 fix_modify fT temp dtemp -The units of pH, pKa, pKb, pIp, pIm are considered to be in the standard -log10 -representation assuming reference concentration :math:`\rho_0 = -\mathrm{mol}/\mathrm{l}`. For example, in the dilute +The units of pH, pKa, pKb, pIp, pIm are considered to be in the +standard -log10 representation assuming reference concentration +:math:`\rho_0 = \mathrm{mol}/\mathrm{l}`. For example, in the dilute ideal solution limit, the concentration of free cations will be -:math:`c_\mathrm{I} = 10^{-\mathrm{pIp}}\mathrm{mol}/\mathrm{l}`. To perform the internal unit -conversion, the the value of the LAMMPS unit length must be -specified in nanometers via *lunit_nm*. The default value is set to the Bjerrum length in water -at room temperature (0.71 nm), *lunit_nm* = 0.71. +:math:`c_\mathrm{I} = 10^{-\mathrm{pIp}}\mathrm{mol}/\mathrm{l}`. To +perform the internal unit conversion, the the value of the LAMMPS unit +length must be specified in nanometers via *lunit_nm*. The default value +is set to the Bjerrum length in water at room temperature (0.71 nm), +*lunit_nm* = 0.71. The temperature used in MC acceptance probability is set by *temp*. This temperature should be the same as the temperature set by the molecular @@ -236,9 +248,9 @@ quantities: Restrictions """""""""""" -This fix is part of the MC package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package -` page for more info. +This fix is part of the MC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. The :doc:`atom_style `, used must contain the charge property, for example, the style could be *charge* or *full*. Only diff --git a/doc/src/fix_dt_reset.rst b/doc/src/fix_dt_reset.rst index 368a3dcd70..5757f0ec99 100644 --- a/doc/src/fix_dt_reset.rst +++ b/doc/src/fix_dt_reset.rst @@ -1,8 +1,11 @@ .. index:: fix dt/reset +.. index:: fix dt/reset/kk fix dt/reset command ==================== +Accelerator Variants: *dt/reset/kk* + Syntax """""" @@ -86,6 +89,10 @@ allows dump files to be written at intervals specified by simulation time, rather than by timesteps. Simulation time is in time units; see the :doc:`units ` doc page for details. +---------- + +.. include:: accel_styles.rst + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst new file mode 100644 index 0000000000..214c461a7c --- /dev/null +++ b/doc/src/fix_sgcmc.rst @@ -0,0 +1,188 @@ +.. index:: fix sgcmc + +fix sgcmc command +================= + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID sgcmc every_nsteps swap_fraction temperature deltamu ... + +* ID, group-ID are documented in :doc:`fix ` command +* sgcmc = style name of this fix command +* every_nsteps = number of MD steps between MC cycles +* swap_fraction = fraction of a full MC cycle carried out at each call (a value of 1.0 will perform as many trial moves as there are atoms) +* temperature = temperature that enters Boltzmann factor in Metropolis criterion (usually the same as MD temperature) +* deltamu = chemical potential difference(s) (`N-1` values must be provided, with `N` being the number of elements) +* Zero or more keyword/value pairs may be appended to fix definition line: + + .. parsed-literal:: + + keyword = *variance* or *randseed* or *window_moves* or *window_size* + *variance* kappa conc1 [conc2] ... [concN] + kappa = variance constraint parameter + conc1,conc2,... = target concentration(s) in the range 0.0-1.0 (*N-1* values must be provided, with *N* being the number of elements) + *randseed* N + N = seed for pseudo random number generator + *window_moves* N + N = number of times sampling window is moved during one MC cycle + *window_size* frac + frac = size of sampling window (must be between 0.5 and 1.0) + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix mc all sgcmc 50 0.1 400.0 -0.55 + fix vc all sgcmc 20 0.2 700.0 -0.7 randseed 324234 variance 2000.0 0.05 + fix 2 all sgcmc 20 0.1 700.0 -0.7 window_moves 20 + +Description +""""""""""" + +.. versionadded:: TBD + +This command allows to carry out parallel hybrid molecular +dynamics/Monte Carlo (MD/MC) simulations using the algorithms described +in :ref:`(Sadigh1) `. Simulations can be carried out in either +the semi-grand canonical (SGC) or variance constrained semi-grand +canonical (VC-SGC) ensemble :ref:`(Sadigh2) `. Only atom type +swaps are performed by the SGCMC fix. Relaxations are accounted for by +the molecular dynamics integration steps. + +This fix can be used with standard multi-element EAM potentials +(:doc:`pair styles eam/alloy or eam/fs `) + +The SGCMC fix can handle Finnis/Sinclair type EAM potentials where +:math:`\rho(r)` is atom-type specific, such that different elements can +contribute differently to the total electron density at an atomic site +depending on the identity of the element at that atomic site. + +------------ + +If this fix is applied, the regular MD simulation will be interrupted in +defined intervals to carry out a fraction of a Monte Carlo (MC) +cycle. The interval is set using the parameter *every_nsteps* which +determines how many MD integrator steps are taken between subsequent +calls to the MC routine. + +It is possible to carry out pure lattice MC simulations by setting +*every_nsteps* to 1 and not defining an integration fix such as NVE, +NPT etc. In that case, the particles will not move and only the MC +routine will be called to perform atom type swaps. + +The parameter *swap_fraction* determines how many MC trial steps are carried +out every time the MC routine is entered. It is measured in units of full MC +cycles where one full cycle, *swap_fraction=1*, corresponds to as many MC +trial steps as there are atoms. + +------------ + +The parameter *temperature* specifies the temperature that is used +to evaluate the Metropolis acceptance criterion. While it usually +should be set to the same value as the MD temperature there are cases +when it can be useful to use two different values for at least part of +the simulation, e.g., to speed up equilibration at low temperatures. + +------------ + +The parameter *deltamu* is used to set the chemical potential difference +in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). By +convention it is the difference of the chemical potentials of elements +`B`, `C` ..., with respect to element A. When the simulation includes +`N` elements, `N-1` values must be specified. + +------------ + +The variance-constrained SGC MC algorithm is activated if the keyword +*variance* is used. In that case the fix parameter *deltamu* determines +the effective average constraint in the parallel VC-SGC MC algorithm +(parameter :math:`\delta\mu_0` in Eq. (20) of :ref:`Sadigh1 +`). The parameter *kappa* specifies the variance constraint +(see Eqs. (20-21) in :ref:`Sadigh1 `). + +The parameter *conc* sets the target concentration (parameter +:math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `). The atomic +concentrations refer to components `B`, `C` ..., with `A` being set +automatically. When the simulation includes `N` elements, `N-1` +concentration values must be specified. + +------------ + +There are several technical parameters that can be set via optional flags. + +*randseed* is expected to be a positive integer number and is used +to initialize the random number generator on each processor. + +*window_size* controls the size of the sampling window in a parallel MC +simulation. The size has to lie between 0.5 and 1.0. Normally, this +parameter should be left unspecified which instructs the code to choose +the optimal window size automatically (see Sect. III.B and Figure 6 in +:ref:`Sadigh1 ` for details). + +The number of times the window is moved during a MC cycle is set using +the parameter *window_moves* (see Sect. III.B in :ref:`Sadigh1 +` for details). + +------------ + +Restart, fix_modify, output, run start/stop, minimize info +========================================================== + +No information about this fix is written to restart files. + +The MC routine keeps track of the global concentration(s) as well as the +number of accepted and rejected trial swaps during each MC step. These +values are provided by the sgcmc fix in the form of a global vector that +can be accessed by various :doc:`output commands ` +components of the vector represent the following quantities: + +* 1 = The absolute number of accepted trial swaps during the last MC step +* 2 = The absolute number of rejected trial swaps during the last MC step +* 3 = The current global concentration of species *A* (= number of atoms of type 1 / total number of atoms) +* 4 = The current global concentration of species *B* (= number of atoms of type 2 / total number of atoms) +* ... +* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms) + +Restrictions +============ + +This fix is part of the MC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. + +At present the fix provides optimized subroutines for EAM type +potentials (see above) that calculate potential energy changes due to +*local* atom type swaps very efficiently. Other potentials are +supported by using the generic potential functions. This, however, will +lead to exceedingly slow simulations since it implies that the +energy of the *entire* system is recomputed at each MC trial step. If +other potentials are to be used it is strongly recommended to modify and +optimize the existing generic potential functions for this purpose. +Also, the generic energy calculation can not be used for parallel +execution i.e. it only works with a single MPI process. + +------------ + +Default +======= + +The optional parameters default to the following values: + +* *randseed* = 324234 +* *window_moves* = 8 +* *window_size* = automatic + +------------ + +.. _Sadigh1: + +**(Sadigh1)** B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz, Phys. Rev. B **85**, 184203 (2012) + +.. _Sadigh2: + +**(Sadigh2)** B. Sadigh and P. Erhart, Phys. Rev. B **86**, 134204 (2012) diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst index d146321395..e75f33bb4e 100644 --- a/doc/src/fix_ttm.rst +++ b/doc/src/fix_ttm.rst @@ -183,29 +183,32 @@ embedded within a larger continuum representation of the electronic subsystem. The *set* keyword specifies a *Tinit* temperature value to initialize -the value stored on all grid points. +the value stored on all grid points. By default the temperatures +are all zero when the grid is created. The *infile* keyword specifies an input file of electronic temperatures -for each grid point to be read in to initialize the grid. By default -the temperatures are all zero when the grid is created. The input file -is a text file which may have comments starting with the '#' character. -Each line contains four numeric columns: ix,iy,iz,Temperature. Empty -or comment-only lines will be ignored. The -number of lines must be equal to the number of user-specified grid -points (Nx by Ny by Nz). The ix,iy,iz are grid point indices ranging -from 0 to nxnodes-1 inclusive in each dimension. The lines can appear -in any order. For example, the initial electronic temperatures on a 1 -by 2 by 3 grid could be specified in the file as follows: +for each grid point to be read in to initialize the grid, as an alternative +to using the *set* keyword. + +The input file is a text file which may have comments starting with +the '#' character. Each line contains four numeric columns: +ix,iy,iz,Temperature. Empty or comment-only lines will be +ignored. The number of lines must be equal to the number of +user-specified grid points (Nx by Ny by Nz). The ix,iy,iz are grid +point indices ranging from 1 to Nxyz inclusive in each dimension. The +lines can appear in any order. For example, the initial electronic +temperatures on a 1 by 2 by 3 grid could be specified in the file as +follows: .. parsed-literal:: # UNITS: metal COMMENT: initial electron temperature - 0 0 0 1.0 - 0 0 1 1.0 - 0 0 2 1.0 - 0 1 0 2.0 - 0 1 1 2.0 - 0 1 2 2.0 + 1 1 1 1.0 + 1 1 2 1.0 + 1 1 3 1.0 + 1 2 1 2.0 + 1 2 2 2.0 + 1 2 3 2.0 where the electronic temperatures along the y=0 plane have been set to 1.0, and the electronic temperatures along the y=1 plane have been set @@ -223,17 +226,31 @@ units used. The *outfile* keyword has 2 values. The first value *Nout* triggers output of the electronic temperatures for each grid point every Nout -timesteps. The second value is the filename for output which will -be suffixed by the timestep. The format of each output file is exactly +timesteps. The second value is the filename for output, which will be +suffixed by the timestep. The format of each output file is exactly the same as the input temperature file. It will contain a comment in the first line reporting the date the file was created, the LAMMPS units setting in use, grid size and the current timestep. -Note that the atomic temperature for atoms in each grid cell can also -be computed and output by the :doc:`fix ave/chunk ` -command using the :doc:`compute chunk/atom ` -command to create a 3d array of chunks consistent with the grid used -by this fix. +.. note:: + + The fix ttm/grid command does not support the *outfile* keyword. + Instead you can use the :doc:`dump grid ` command to output + the electronic temperature on the distributed grid to a dump file or + the :doc:`restart ` command which creates a file specific + to this fix which the :doc:`read restart ` command + reads. The file has the same format as the file the *infile* option + reads. + +For the fix ttm and fix ttm/mod commands, the corresponding atomic +temperature for atoms in each grid cell can be computed and output by +the :doc:`fix ave/chunk ` command using the +:doc:`compute chunk/atom ` command to create a 3d +array of chunks consistent with the grid used by this fix. + +For the fix ttm/grid command the same thing can be done using the +:doc:`fix ave/grid ` command and its per-grid values can +be output via the :doc:`dump grid ` command. ---------- @@ -339,19 +356,25 @@ ignored. The lines with the even numbers are treated as follows: Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -These fixes write the state of the electronic subsystem and the energy -exchange between the subsystems to :doc:`binary restart files -`. See the :doc:`read_restart ` command for -info on how to re-specify a fix in an input script that reads a -restart file, so that the operation of the fix continues in an -uninterrupted fashion. Note that the restart script must define the -same size grid as the original script. +The fix ttm and fix ttm/mod commands write the state of the electronic +subsystem and the energy exchange between the subsystems to +:doc:`binary restart files `. The fix ttm/grid command does +not yet support writing of its distributed grid to a restart file. -Because the state of the random number generator is not saved in the -restart files, this means you cannot do "exact" restarts with this -fix, where the simulation continues on the same as if no restart had -taken place. However, in a statistical sense, a restarted simulation -should produce the same behavior. +See the :doc:`read_restart ` command for info on how to +re-specify a fix in an input script that reads a restart file, so that +the operation of the fix continues in an uninterrupted fashion. Note +that the restart script must define the same size grid as the original +script. + +The fix ttm/grid command also outputs an auxiliary file each time a +restart file is written, with the electron temperatures for each grid +cell. The format of this file is the same as that read by the +*infile* option explained above. The filename is the same as the +restart filename with ".ttm" appended. This auxiliary file can be +read in for a restarted run by using the *infile* option for the fix +ttm/grid command, following the :doc:`read_restart ` +command. None of the :doc:`fix_modify ` options are relevant to these fixes. @@ -371,6 +394,14 @@ electronic subsystem energies reported at the end of the timestep. The vector values calculated are "extensive". +The fix ttm/grid command also outputs a per-grid vector which stores +the electron temperature for each grid cell in temperature :doc:`units +`. which can be accessed by various :doc:`output commands +`. The length of the vector (distributed across all +processors) is Nx * Ny * Nz. For access by other commands, the name +of the single grid produced by fix ttm/grid is "grid". The name of +its per-grid data is "data". + No parameter of the fixes can be used with the *start/stop* keywords of the :doc:`run ` command. The fixes are not invoked during :doc:`energy minimization `. @@ -385,6 +416,15 @@ package ` page for more info. As mentioned above, these fixes require 3d simulations and orthogonal simulation boxes periodic in all 3 dimensions. +These fixes used a random number generator to Langevin thermostat the +electron temperature. This means you will not get identical answers +when running on different numbers of processors or when restarting a +simulation (even on the same number of processors). However, in a +statistical sense, simulations on different processor counts and +restarted simulation should produce results which are statistically +the same. + + Related commands """""""""""""""" diff --git a/doc/src/fix_viscous.rst b/doc/src/fix_viscous.rst index 6c48cb5f12..d5fd794020 100644 --- a/doc/src/fix_viscous.rst +++ b/doc/src/fix_viscous.rst @@ -1,8 +1,11 @@ .. index:: fix viscous +.. index:: fix viscous/kk fix viscous command =================== +Accelerator Variants: *viscous/kk* + Syntax """""" @@ -84,6 +87,10 @@ more easily be used as a thermostat. ---------- +.. include:: accel_styles.rst + +---------- + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index d886fa7dab..07490ecf64 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -1333,13 +1333,13 @@ For example, Citation of OpenKIM IMs """"""""""""""""""""""" -When publishing results obtained using OpenKIM IMs researchers are requested -to cite the OpenKIM project :ref:`(Tadmor) `, KIM API -:ref:`(Elliott) `, and the specific IM codes used in the simulations, -in addition to the relevant scientific references for the IM. The citation -format for an IM is displayed on its page on -`OpenKIM `_ along with the corresponding BibTex file, and -is automatically added to the LAMMPS citation reminder. +When publishing results obtained using OpenKIM IMs researchers are +requested to cite the OpenKIM project :ref:`(Tadmor) `, +KIM API :ref:`(Elliott) `, and the specific IM codes used in +the simulations, in addition to the relevant scientific references for +the IM. The citation format for an IM is displayed on its page on +`OpenKIM `_ along with the corresponding BibTex +file, and is automatically added to the LAMMPS citation reminder. Citing the IM software (KIM infrastructure and specific PM or SM codes) used in the simulation gives credit to the researchers who developed them and enables @@ -1348,15 +1348,15 @@ open source efforts like OpenKIM to function. Restrictions """""""""""" -The *kim* command is part of the KIM package. It is only enabled if LAMMPS is -built with that package. A requirement for the KIM package, is the KIM API -library that must be downloaded from the -`OpenKIM website `_ and installed before LAMMPS is +The *kim* command is part of the KIM package. It is only enabled if +LAMMPS is built with that package. A requirement for the KIM package, +is the KIM API library that must be downloaded from the `OpenKIM website +`_ and installed before LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package is a -dependency that is automatically downloaded and installed. The *kim query* -command requires the *libcurl* library to be installed. The *kim property* -command requires *Python* 3.6 or later and the *kim-property* python package to -be installed. See the KIM section of the +dependency that is automatically downloaded and installed. The *kim +query* command requires the *libcurl* library to be installed. The *kim +property* command requires *Python* 3.6 or later and the *kim-property* +python package to be installed. See the KIM section of the :doc:`Packages details ` for details. Furthermore, when using *kim* command to run KIM SMs, any packages required by diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index 3c6fccc285..2d3921e281 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -51,7 +51,6 @@ Syntax *slab* value = volfactor or *nozforce* volfactor = ratio of the total extended volume used in the 2d approximation compared with the volume of the simulation domain - *ew2d* EW2D correction (available with ELECTRODE package) *nozforce* turns off kspace forces in the z direction *splittol* value = tol tol = relative size of two eigenvalues (see discussion below) @@ -381,18 +380,22 @@ solver is set up. The *slab* keyword allows an Ewald or PPPM solver to be used for a systems that are periodic in x,y but non-periodic in z - a -:doc:`boundary ` setting of "boundary p p f". This is done by -treating the system as if it were periodic in z, but inserting empty -volume between atom slabs and removing dipole inter-slab interactions -so that slab-slab interactions are effectively turned off. The -volfactor value sets the ratio of the extended dimension in z divided -by the actual dimension in z. The recommended value is 3.0. A larger -value is inefficient; a smaller value introduces unwanted slab-slab +:doc:`boundary ` setting of "boundary p p f". This is done +by treating the system as if it were periodic in z, but inserting +empty volume between atom slabs and removing dipole inter-slab +interactions so that slab-slab interactions are effectively turned +off. The volfactor value sets the ratio of the extended dimension in +z divided by the actual dimension in z. It must be a value >= 1.0. A +value of 1.0 (the default) means the slab approximation is not used. + +The recommended value for volfactor is 3.0. A larger value is +inefficient; a smaller value introduces unwanted slab-slab interactions. The use of fixed boundaries in z means that the user must prevent particle migration beyond the initial z-bounds, typically by providing a wall-style fix. The methodology behind the *slab* -option is explained in the paper by :ref:`(Yeh) `. The *slab* option -is also extended to non-neutral systems :ref:`(Ballenegger) `. +option is explained in the paper by :ref:`(Yeh) `. The *slab* +option is also extended to non-neutral systems :ref:`(Ballenegger) +`. An alternative slab option can be invoked with the *nozforce* keyword in lieu of the volfactor. This turns off all kspace forces in the z @@ -402,8 +405,8 @@ boundaries can be set using :doc:`boundary ` (the slab approximation in not needed). The *slab* keyword is not currently supported by Ewald or PPPM when using a triclinic simulation cell. The slab correction has also been extended to point dipole interactions -:ref:`(Klapp) ` in :doc:`kspace_style ` *ewald/disp*, -*ewald/dipole*, and *pppm/dipole*\ . +:ref:`(Klapp) ` in :doc:`kspace_style ` +*ewald/disp*, *ewald/dipole*, and *pppm/dipole*\ . .. note:: @@ -448,15 +451,32 @@ Related commands Default """"""" -The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = -5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, -gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = -yes (MSM), pressure/scalar = yes (MSM), fftbench = no (PPPM), diff = -ik (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace -= -1.0, split = 0, tol = 1.0e-6, and disp/auto = no. For pppm/intel, -order = order/disp = 7. For scafacos settings, the scafacos tolerance -option depends on the method chosen, as documented above. The -scafacos fmm_tuning default = 0. +The option defaults are as follows: + +* compute = yes +* cutoff/adjust = yes (MSM) +* diff = ik (PPPM) +* disp/auto = no +* fftbench = no (PPPM) +* force = -1.0, +* force/disp/kspace = -1.0 +* force/disp/real = -1.0 +* gewald = gewald/disp = 0.0 +* mesh = mesh/disp = 0 0 0 +* minorder = 2 +* mix/disp = pair +* order = 10 (MSM) +* order = order/disp = 5 (PPPM) +* order = order/disp = 7 (PPPM/intel) +* overlap = yes +* pressure/scalar = yes (MSM) +* slab = 1.0 +* split = 0 +* tol = 1.0e-6 + +For scafacos settings, the scafacos tolerance option depends on the +method chosen, as documented above. The scafacos fmm_tuning default += 0. ---------- diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 4e0793467b..f22bc974b0 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -174,11 +174,11 @@ shifted force model described in :ref:`Fennell `, given by: E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c -where :math:`\alpha` is the damping parameter and erfc() is the -complementary error-function. The potential corrects issues in the -Wolf model (described below) to provide consistent forces and energies -(the Wolf potential is not differentiable at the cutoff) and smooth -decay to zero. +where :math:`\alpha` is the damping parameter and *erfc()* is the +complementary error-function. The potential corrects issues in the Wolf +model (described below) to provide consistent forces and energies (the +Wolf potential is not differentiable at the cutoff) and smooth decay to +zero. ---------- @@ -192,30 +192,32 @@ summation method, described in :ref:`Wolf `, given by: \frac{1}{2} \sum_{j \neq i} \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c -where :math:`\alpha` is the damping parameter, and erc() and erfc() are -error-function and complementary error-function terms. This potential -is essentially a short-range, spherically-truncated, +where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* +are error-function and complementary error-function terms. This +potential is essentially a short-range, spherically-truncated, charge-neutralized, shifted, pairwise *1/r* summation. With a manipulation of adding and subtracting a self term (for i = j) to the -first and second term on the right-hand-side, respectively, and a -small enough :math:`\alpha` damping parameter, the second term shrinks and -the potential becomes a rapidly-converging real-space summation. With -a long enough cutoff and small enough :math:`\alpha` parameter, the energy and -forces calculated by the Wolf summation method approach those of the +first and second term on the right-hand-side, respectively, and a small +enough :math:`\alpha` damping parameter, the second term shrinks and the +potential becomes a rapidly-converging real-space summation. With a +long enough cutoff and small enough :math:`\alpha` parameter, the energy +and forces calculated by the Wolf summation method approach those of the Ewald sum. So it is a means of getting effective long-range interactions with a short-range potential. ---------- -Style *coul/streitz* is the Coulomb pair interaction defined as part -of the Streitz-Mintmire potential, as described in :ref:`this paper `, in which charge distribution about an atom is modeled -as a Slater 1\ *s* orbital. More details can be found in the referenced +Style *coul/streitz* is the Coulomb pair interaction defined as part of +the Streitz-Mintmire potential, as described in :ref:`this paper +`, in which charge distribution about an atom is modeled as a +Slater 1\ *s* orbital. More details can be found in the referenced paper. To fully reproduce the published Streitz-Mintmire potential, -which is a variable charge potential, style *coul/streitz* must be -used with :doc:`pair_style eam/alloy ` (or some other -short-range potential that has been parameterized appropriately) via -the :doc:`pair_style hybrid/overlay ` command. Likewise, -charge equilibration must be performed via the :doc:`fix qeq/slater ` command. For example: +which is a variable charge potential, style *coul/streitz* must be used +with :doc:`pair_style eam/alloy ` (or some other short-range +potential that has been parameterized appropriately) via the +:doc:`pair_style hybrid/overlay ` command. Likewise, +charge equilibration must be performed via the :doc:`fix qeq/slater +` command. For example: .. code-block:: LAMMPS diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst index 54d1e4bca3..47c14fa813 100644 --- a/doc/src/pair_dpd_ext.rst +++ b/doc/src/pair_dpd_ext.rst @@ -1,17 +1,19 @@ .. index:: pair_style dpd/ext .. index:: pair_style dpd/ext/kk +.. index:: pair_style dpd/ext/omp .. index:: pair_style dpd/ext/tstat .. index:: pair_style dpd/ext/tstat/kk +.. index:: pair_style dpd/ext/tstat/omp pair_style dpd/ext command ========================== -Accelerator Variants: dpd/ext/kk +Accelerator Variants: dpd/ext/kk dpd/ext/omp pair_style dpd/ext/tstat command ================================ -Accelerator Variants: dpd/ext/tstat/kk +Accelerator Variants: dpd/ext/tstat/kk dpd/ext/tstat/omp Syntax """""" @@ -113,10 +115,10 @@ each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above: * A (force units) -* :math:`\gamma_{\perp}` (force/velocity units) * :math:`\gamma_{\parallel}` (force/velocity units) -* :math:`s_{\perp}` (unitless) +* :math:`\gamma_{\perp}` (force/velocity units) * :math:`s_{\parallel}` (unitless) +* :math:`s_{\perp}` (unitless) * :math:`r_c` (distance units) The last coefficient is optional. If not specified, the global DPD diff --git a/doc/src/pair_table.rst b/doc/src/pair_table.rst index 79eb8f5b42..e5b05a3a23 100644 --- a/doc/src/pair_table.rst +++ b/doc/src/pair_table.rst @@ -120,6 +120,13 @@ best effect: ---------- +Suitable tables in the correct format for use with these pair styles can +be created by LAMMPS itself using the :doc:`pair_write ` +command. In combination with the :doc:`pair style python ` +this can be a powerful mechanism to implement and test tables for use +with LAMMPS. Another option to generate tables is the Python code in +the ``tools/tabulate`` folder of the LAMMPS source code distribution. + The format of a tabulated file has an (optional) header followed by a series of one or more sections, defined as follows (without the parenthesized comments). The header must start with a `#` character diff --git a/doc/src/pair_tracker.rst b/doc/src/pair_tracker.rst index 04967e952d..e34bedca2c 100644 --- a/doc/src/pair_tracker.rst +++ b/doc/src/pair_tracker.rst @@ -174,8 +174,8 @@ the specified attribute. Restrictions """""""""""" -This fix is part of the MISC package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package +This pair style is part of the MISC package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` page for more info. This pair style is currently incompatible with granular pair styles diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index f3065a2a5c..fce6154ea7 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -8,7 +8,7 @@ Syntax .. code-block:: LAMMPS - read_restart file flag + read_restart file * file = name of binary restart file to read in @@ -37,6 +37,13 @@ processors in the current simulation and the settings of the changed by the :doc:`balance ` or :doc:`fix balance ` commands. +.. deprecated:: 23Jun2022 + +Atom coordinates that are found to be outside the simulation box when +reading the restart will be remapped back into the box and their image +flags updated accordingly. This previously required specifying the +*remap* option, but that is no longer required. + Restart files are saved in binary format to enable exact restarts, meaning that the trajectories of a restarted run will precisely match those produced by the original run had it continued on. diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst index f6ea0973e1..eb0f8797fc 100644 --- a/doc/src/rerun.rst +++ b/doc/src/rerun.rst @@ -192,13 +192,12 @@ calculated which saves time. The :doc:`comm_modify cutoff acquired from far enough away for operations like bond and angle evaluations, if no pair style is being used. -Every time a snapshot is read, the timestep for the simulation is -reset, as if the :doc:`reset_timestep ` command were -used. This command has some restrictions as to what fixes can be -defined. See its page for details. For example, the :doc:`fix -deposit ` and :doc:`fix dt/reset ` fixes -are in this category. They also make no sense to use with a rerun -command. +Every time a snapshot is read, the timestep for the simulation is reset, +as if the :doc:`reset_timestep ` command were used. +This command has some restrictions as to what fixes can be defined. See +its documentation page for details. For example, the :doc:`fix deposit +` and :doc:`fix dt/reset ` fixes are in this +category. They also make no sense to use with a rerun command. If time-averaging fixes like :doc:`fix ave/time ` are used, they are invoked on timesteps that are a function of their diff --git a/doc/src/velocity.rst b/doc/src/velocity.rst index c1afaf2edc..4749283bb8 100644 --- a/doc/src/velocity.rst +++ b/doc/src/velocity.rst @@ -154,7 +154,8 @@ temperature using a compute that is defined internally as follows: where group-ID is the same ID used in the velocity command. i.e. the group of atoms whose velocity is being altered. This compute is -deleted when the velocity command is finished. See the :doc:`compute temp ` command for details. If the calculated +deleted when the velocity command is finished. See the :doc:`compute +temp ` command for details. If the calculated temperature should have degrees-of-freedom removed due to fix constraints (e.g. SHAKE or rigid-body constraints), then the appropriate fix command must be specified before the velocity command @@ -163,13 +164,13 @@ is issued. The *bias* keyword with a *yes* setting is used by *create* and *scale*, but only if the *temp* keyword is also used to specify a :doc:`compute ` that calculates temperature in a desired way. -If the temperature compute also calculates a velocity bias, the -bias is subtracted from atom velocities before the *create* and -*scale* operations are performed. After the operations, the bias is -added back to the atom velocities. See the :doc:`Howto thermostat ` page for more discussion of -temperature computes with biases. Note that the velocity bias is only -applied to atoms in the temperature compute specified with the *temp* -keyword. +If the temperature compute also calculates a velocity bias, the bias +is subtracted from atom velocities before the *create* and *scale* +operations are performed. After the operations, the bias is added +back to the atom velocities. See the :doc:`Howto thermostat +` page for more discussion of temperature computes +with biases. Note that the velocity bias is only applied to atoms in +the temperature compute specified with the *temp* keyword. As an example, assume atoms are currently streaming in a flow direction (which could be separately initialized with the *ramp* @@ -218,7 +219,8 @@ coordinate as stored on a particular machine. ---------- The *rigid* keyword only has meaning when used with the *zero* style. -It allows specification of a fix-ID for one of the :doc:`rigid-body fix ` variants which defines a set of rigid bodies. The +It allows specification of a fix-ID for one of the :doc:`rigid-body +fix ` variants which defines a set of rigid bodies. The zeroing of linear or angular momentum is then performed for each rigid body defined by the fix, as described above. @@ -235,16 +237,18 @@ command must have been previously used to define the lattice spacing. Restrictions """""""""""" -Assigning a temperature via the *create* style to a system with :doc:`rigid bodies ` or :doc:`SHAKE constraints ` may not -have the desired outcome for two reasons. First, the velocity command -can be invoked before all of the relevant fixes are created and -initialized and the number of adjusted degrees of freedom (DOFs) is -known. Thus it is not possible to compute the target temperature -correctly. Second, the assigned velocities may be partially canceled -when constraints are first enforced, leading to a different -temperature than desired. A workaround for this is to perform a :doc:`run 0 ` command, which insures all DOFs are accounted for -properly, and then rescale the temperature to the desired value before -performing a simulation. For example: +Assigning a temperature via the *create* style to a system with +:doc:`rigid bodies ` or :doc:`SHAKE constraints +` may not have the desired outcome for two reasons. First, +the velocity command can be invoked before all of the relevant fixes +are created and initialized and the number of adjusted degrees of +freedom (DOFs) is known. Thus it is not possible to compute the +target temperature correctly. Second, the assigned velocities may be +partially canceled when constraints are first enforced, leading to a +different temperature than desired. A workaround for this is to +perform a :doc:`run 0 ` command, which insures all DOFs are +accounted for properly, and then rescale the temperature to the +desired value before performing a simulation. For example: .. code-block:: LAMMPS diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py index 524d7bf1fa..c8826a9ed6 100644 --- a/doc/utils/sphinx-config/LAMMPSLexer.py +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -1,25 +1,33 @@ from pygments.lexer import RegexLexer, words, include, default from pygments.token import * -LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style", -"balance", "bond_coeff", "bond_style", "bond_write", "boundary", "box", -"clear", "comm_modify", "comm_style", -"compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms", -"delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension", -"displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else", -"fix_modify", "group2ndx", "hyper", "if", "improper_coeff", -"improper_style", "include", "info", "jump", "kim", -"kspace_modify", "kspace_style", "label", "labelmap", "lattice", "log", -"mass", "mdi", "message", "minimize", "min_modify", "min_style", "molecule", -"ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next", -"package", "pair_coeff", "pair_modify", "pair_style", "pair_write", -"partition", "prd", "print", "processors", "python", "quit", "read_data", -"read_dump", "read_restart", "replicate", "rerun", "reset_ids", -"reset_timestep", "restart", "run", "run_style", "server", "set", "shell", -"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", "then", -"thermo", "thermo_modify", "thermo_style", "third_order", "timer", "timestep", -"units", "velocity", "write_coeff", -"write_data", "write_restart") +LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", + "atom_style", "balance", "bond_coeff", "bond_style", + "bond_write", "boundary", "clear", "comm_modify", + "comm_style", "compute_modify", "create_atoms", + "create_bonds", "create_box", "delete_atoms", + "delete_bonds", "dielectric", "dihedral_coeff", + "dihedral_style", "dimension", "displace_atoms", + "dump_modify", "dynamical_matrix", "echo", "elif", + "else", "fix_modify", "group2ndx", "hyper", "if", + "improper_coeff", "improper_style", "include", + "info", "jump", "kim", "kspace_modify", + "kspace_style", "label", "labelmap", "lattice", + "log", "mass", "mdi", "message", "minimize", + "min_modify", "min_style", "molecule", "ndx2group", + "neb", "neb/spin", "neighbor", "neigh_modify", + "newton", "next", "package", "pair_coeff", + "pair_modify", "pair_style", "pair_write", + "partition", "plugin", "prd", "print", "processors", + "python", "quit", "read_data", "read_dump", + "read_restart", "replicate", "rerun", "reset_atoms", + "reset_timestep", "restart", "run", "run_style", + "server", "set", "shell", "special_bonds", "suffix", + "tad", "temper", "temper/grem", "temper/npt", "then", + "thermo", "thermo_modify", "thermo_style", + "third_order", "timer", "timestep", "units", + "velocity", "write_coeff", "write_data", + "write_restart") #fix ID group-ID style args #compute ID group-ID style args diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 6193d52046..7cb409d040 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -414,6 +414,7 @@ cdennist cdof ceil Ceil +cekk centerline centro centroid @@ -473,6 +474,7 @@ Cij cis civ CKD +ckk Clang clearstore Cleary @@ -562,6 +564,8 @@ Coulombic Coulombics counterion counterions +CountI +CountN Courant covalent covalently @@ -611,6 +615,7 @@ curv Cusentino customIDs cutbond +cutghost cuthi cutinner cutlo @@ -691,6 +696,7 @@ delocalized Delong delr deltaHf +deltamu dem Dendrimer dendritic @@ -753,6 +759,7 @@ dimensionality dimensioned dimgray dipolar +dipoleflag dir Direc dirname @@ -761,6 +768,7 @@ discretization discretized discretizing disp +dispersionflag dissipative Dissipative distharm @@ -775,6 +783,7 @@ dmax Dmax dmg dmi +dname dnf DNi Dobnikar @@ -977,7 +986,6 @@ equilization equipartitioning eradius erate -erc Ercolessi Erdmann erf @@ -1028,6 +1036,7 @@ evirials ew ewald Ewald +ewaldflag excitations excv exe @@ -1101,6 +1110,7 @@ Fincham Fint fingerprintconstants fingerprintsperelement +finitecutflag Finnis Fiorin fitpod @@ -1248,10 +1258,12 @@ Glosli Glotzer gmail gmake +gmap gmask Gmask GMock gmres +gname gneb GNEB Goldfarb @@ -1447,6 +1459,7 @@ ieni ifdefs iff ifort +ihi Ihle ij ijk @@ -1457,6 +1470,7 @@ ilabel Ilie ilmenau Ilmenau +ilo ilp Ilya im @@ -1561,6 +1575,8 @@ Iw Iwers iwyu ixcm +ixhi +ixlo ixx Ixx ixy @@ -2214,6 +2230,7 @@ msd msi MSI msm +msmflag msse msst Mtchell @@ -2407,6 +2424,7 @@ nlen Nlimit nlines Nlines +nlist nlo nlocal Nlocal @@ -2495,6 +2513,7 @@ Nstart nstats Nstep Nsteps +nsteps nsteplast Nstop nsub @@ -2537,11 +2556,15 @@ Nwait nwchem nx Nx +nxlo nxnodes +Nxyz ny Ny +nylo nz Nz +nzlo ocl octahedral octants @@ -2611,6 +2634,8 @@ overlayed Ovito oxdna oxDNA +oxhi +oxlo oxrna oxRNA packings @@ -2679,6 +2704,7 @@ Peng peptide peratom Pergamon +pergrid peri peridynamic Peridynamic @@ -2793,6 +2819,7 @@ PowerShell ppme ppn pppm +pppmflag Prakash Praprotnik prd @@ -2973,6 +3000,7 @@ refactoring reflectionstyle Reinders reinit +reinitflag relaxbox relink relres @@ -3206,6 +3234,7 @@ setvel sfftw sfree Sg +sgcmc Shan Shanno Shapeev @@ -3308,6 +3337,7 @@ SPH spica SPICA Spickermann +spinflag splined spparks Sprik @@ -3396,6 +3426,8 @@ Sugaku Suhai Sukumaran Sulc +SumI +SumN sumsq Sunderland supercell @@ -3861,6 +3893,7 @@ workflows Workum Worley Wriggers +writedata Wuppertal Wurtzite www @@ -3875,6 +3908,7 @@ xa xAVX xb Xc +xc xcm Xcm Xcode @@ -3906,6 +3940,7 @@ xplane XPlor xrd xs +xsc xstk xsu xtc @@ -3929,6 +3964,7 @@ Yazdani Ybar ybox Yc +yc ycm Yeh yellowgreen @@ -3945,6 +3981,7 @@ ymin yml Yoshida ys +ysc ysu yu Yu @@ -3962,6 +3999,7 @@ Zavattieri zbl ZBL Zc +zc zcm zeeman Zeeman @@ -3989,6 +4027,7 @@ zmin zmq zN zs +zsc zst Zstandard zstd diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 996a27524f..0b7eda7537 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -199,7 +199,7 @@ int liblammpsplugin_release(liblammpsplugin_t *lmp) if (lmp->handle == NULL) return 2; #ifdef _WIN32 - FreeLibrary((HINSTANCE) handle); + FreeLibrary((HINSTANCE) lmp->handle); #else dlclose(lmp->handle); #endif diff --git a/examples/PACKAGES/meam_spline/Si_1.meam.spline b/examples/PACKAGES/meam_spline/Si_1.meam.spline deleted file mode 100644 index 1ebd09cf84..0000000000 --- a/examples/PACKAGES/meam_spline/Si_1.meam.spline +++ /dev/null @@ -1,63 +0,0 @@ -DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000) -10 --4.266966781858503300e+01 0.000000000000000000e+00 -1 0 1 0 -1.500000000000000000e+00 6.929943430771341000e+00 1.653321602557917600e+02 -1.833333333333333300e+00 -4.399503747408950400e-01 3.941543472528634600e+01 -2.166666666666666500e+00 -1.701233725061446700e+00 6.871065423413908100e+00 -2.500000000000000000e+00 -1.624732919215791800e+00 5.340648014033163800e+00 -2.833333333333333000e+00 -9.969641728342462100e-01 1.534811309391571000e+00 -3.166666666666667000e+00 -2.739141845072665100e-01 -6.334706186546093900e+00 -3.500000000000000000e+00 -2.499156963774082700e-02 -1.798864729909626500e+00 -3.833333333333333500e+00 -1.784331481529976400e-02 4.743496636420091500e-01 -4.166666666666666100e+00 -9.612303290166881000e-03 -4.006506271304824400e-02 -4.500000000000000000e+00 0.000000000000000000e+00 -2.394996574779807200e-01 -11 --1.000000000000000000e+00 0.000000000000000000e+00 -1 0 0 0 -1.500000000000000000e+00 1.374674212682983900e-01 -3.227795813279568500e+00 -1.700000000000000000e+00 -1.483141815327918000e-01 -6.411648793604404900e+00 -1.899999999999999900e+00 -5.597204896096039700e-01 1.003068519633888300e+01 -2.100000000000000100e+00 -7.310964379372824100e-01 2.293461970618954700e+00 -2.299999999999999800e+00 -7.628287071954063000e-01 1.742018781618444500e+00 -2.500000000000000000e+00 -7.291769685066557000e-01 5.460640949384478700e-01 -2.700000000000000200e+00 -6.662022220044453400e-01 4.721760106467195500e-01 -2.899999999999999900e+00 -5.732830582550895200e-01 2.056894449546524200e+00 -3.100000000000000100e+00 -4.069014309729406300e-01 2.319615721086100800e+00 -3.299999999999999800e+00 -1.666155295956388300e-01 -2.497162196179187900e-01 -3.500000000000000000e+00 0.000000000000000000e+00 -1.237130660986393100e+01 -8 -7.351364478015182100e-01 6.165217237728655200e-01 -1 1 1 1 --1.770934559908718700e+00 -1.074925682941420000e+00 -1.482768170233858500e-01 --3.881557649503457600e-01 -2.004503493658201000e-01 -1.492100354067345500e-01 -9.946230300080272100e-01 4.142241371345077300e-01 -7.012475119623896900e-02 -2.377401824966400000e+00 8.793892953828742500e-01 -3.944355024164965900e-02 -3.760180619924772900e+00 1.266888024536562100e+00 -1.581431192239436000e-02 -5.142959414883146800e+00 1.629979548834614900e+00 2.611224310900800400e-02 -6.525738209841518900e+00 1.977379549636293600e+00 -1.378738550324104500e-01 -7.908517004799891800e+00 2.396177220616657200e+00 7.494253977092666400e-01 -10 --3.618936018538757300e+00 0.000000000000000000e+00 -1 0 1 0 -1.500000000000000000e+00 1.250311510312851300e+00 2.790400588857243500e+01 -1.722222222222222300e+00 8.682060369372680600e-01 -4.522554291731776900e+00 -1.944444444444444400e+00 6.084604017544847900e-01 5.052931618779816800e+00 -2.166666666666666500e+00 4.875624808097850400e-01 1.180825096539679600e+00 -2.388888888888888800e+00 4.416345603457190700e-01 -6.673769465415171400e-01 -2.611111111111111200e+00 3.760976313325982700e-01 -8.938118490837722000e-01 -2.833333333333333000e+00 2.714524157414608400e-01 -5.090324763524399800e-01 -3.055555555555555400e+00 1.481440300150710900e-01 6.623665830603995300e-01 -3.277777777777777700e+00 4.854596610856590900e-02 7.403702452268122700e-01 -3.500000000000000000e+00 0.000000000000000000e+00 2.578982318481970500e+00 -8 --1.395041572145673000e+01 1.134616739799360700e+00 -1 1 1 1 --1.000000000000000900e+00 5.254163992149617700e+00 1.582685381253900500e+01 --7.428367052748285900e-01 2.359149452448745100e+00 3.117611233789983400e+01 --4.856734105496561800e-01 1.195946960915646100e+00 1.658962813584905800e+01 --2.285101158244838800e-01 1.229952028074150000e+00 1.108360928564026400e+01 -2.865317890068852500e-02 2.035650777568434500e+00 9.088861456447702400e+00 -2.858164736258610400e-01 3.424741418405580000e+00 5.489943377538379500e+00 -5.429797683510331200e-01 4.948585892304984100e+00 -1.882291580187675700e+01 -8.001430630762056400e-01 5.617988713941801200e+00 -7.718625571850646200e+00 diff --git a/examples/PACKAGES/meam_spline/Si_1.meam.spline b/examples/PACKAGES/meam_spline/Si_1.meam.spline new file mode 120000 index 0000000000..579ab4941b --- /dev/null +++ b/examples/PACKAGES/meam_spline/Si_1.meam.spline @@ -0,0 +1 @@ +../../../potentials/Si_1.meam.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline deleted file mode 100644 index 78db9aeabc..0000000000 --- a/examples/PACKAGES/meam_spline/TiO.meam.spline +++ /dev/null @@ -1,130 +0,0 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle -meam/spline 2 Ti O -spline3eq -13 --20 0 -1.742692837 3.744277175966 99.4865081627958 -2.05580176725 0.910839730906 10.8702523265355 -2.3689106975 0.388045896634 -1.55322418749562 -2.68201962775 -0.018840906533 2.43630041329215 -2.995128558 -0.248098929639 2.67912713976835 -3.30823748825 -0.264489550297 -0.125056384603077 -3.6213464185 -0.227196189283 1.10662555360438 -3.93445534875 -0.129293090176 -0.592053676745914 -4.247564279 -0.059685366933 -0.470123414607672 -4.56067320925 -0.031100025561 -0.0380739973059663 -4.8737821395 -0.013847363202 -0.0711547960695406 -5.18689106975 -0.003203412728 -0.081768292420175 -5.5 0 -0.0571422964883619 -spline3eq -5 -0.155001355787331 0 -1.9 0.533321679606674 0 -2.8 0.456402081843862 -1.60311717015859 -3.7 -0.324281383502201 1.19940299483249 -4.6 -0.474029826906675 1.47909794595154 -5.5 0 -2.49521499855605 -spline3eq -13 -0 0 -1.742692837 0 0 -2.05580176725 0 0 -2.3689106975 0 0 -2.68201962775 0 0 -2.995128558 0 0 -3.30823748825 0 0 -3.6213464185 0 0 -3.93445534875 0 0 -4.247564279 0 0 -4.56067320925 0 0 -4.8737821395 0 0 -5.18689106975 0 0 -5.5 0 0 -spline3eq -11 --1 0 -2.055801767 1.7475279661 -525.869786904802 -2.2912215903 -5.8677963945 252.796316927755 -2.5266414136 -8.3376288737 71.7318388721015 -2.7620612369 -5.8398712842 -1.93587742753693 -2.9974810602 -3.1140648231 -39.2999192667503 -3.2329008835 -1.7257245065 14.3424136002004 -3.4683207068 -0.4428977017 -29.4925534559498 -3.7037405301 -0.1466643003 -3.18010534572236 -3.9391603534 -0.2095507945 3.33490838803603 -4.1745801767 -0.1442384563 3.71918691359508 -4.41 0 -9.66717019857564 -spline3eq -5 --61.9827585211652 0 -1.9 11.2293641315584 0 -2.8 -27.9976343076148 122.648031332411 -3.7 -8.32979773113248 -54.3340881766381 -4.6 -1.00863195297399 3.23150064581724 -5.5 0 -5.3514242228123 -spline3eq -4 -0.00776934946045395 0.105197706160344 --55.14233165 -0.29745568008 0.00152870603877451 --44.7409899033333 -0.15449458722 0.00038933722543571 --34.3396481566667 0.05098657168 0.00038124926922248 --23.93830641 0.57342694704 0.0156639264890892 -spline3eq -5 --0.00676745157022662 -0.0159520381982146 --23.9928 0.297607384684645 0 --15.9241175 0.216691597077105 -0.0024248755353942 --7.855435 0.0637598673719069 0.00306245895013358 -0.213247499999998 -0.00183450621970427 -0.00177588407633909 -8.28193 -0.111277018874367 0 -spline3eq -10 -2.77327511656661 0 -2.055801767 -0.1485215264 72.2010867146919 -2.31737934844444 1.6845304918 -47.2744689053404 -2.57895692988889 2.0113365977 -15.1859578405326 -2.84053451133333 1.1444092747 3.33978204841873 -3.10211209277778 0.2861606803 2.587867603808 -3.36368967422222 -0.3459281126 6.14070694084556 -3.62526725566667 -0.6257480601 3.7397696717154 -3.88684483711111 -0.6119510826 4.64749084871402 -4.14842241855556 -0.3112059651 2.83275746415936 -4.41 0 -15.0612086827734 -spline3eq -5 -12.3315547862781 0 -1.9 2.62105440156724 0 -2.8 10.2850803058354 -25.439802988016 -3.7 3.23933763743897 -7.20203673434025 -4.6 -5.79049355858613 39.5509978688682 -5.5 0 -41.221771373642 -spline3eq -8 -8.33642274810572 -60.4024574736564 --1 0.07651409193 -110.652321293778 --0.724509054371429 0.14155824541 44.8853405500508 --0.449018108742857 0.75788697341 -25.3065115342002 --0.173527163114286 0.63011570378 -2.48510144915082 -0.101963782514286 0.09049597305 2.68769386908235 -0.377454728142857 -0.35741586657 -1.01558570129633 -0.652945673771428 -0.65293217647 13.4224786001212 -0.9284366194 -6.00912190653 -452.752542694929 -spline3eq -5 -0.137191606537625 -1.55094230968985 --1 0.0513843442016519 0 --0.5 0.0179024412245673 -2.44986494990154 -0 -0.260650876879273 3.91774583656401 -0.5 -0.190163791764901 -4.84414871911743 -1 -0.763795416646599 0 -spline3eq -8 -0 0 --1 0 0 --0.724509054371429 0 0 --0.449018108742857 0 0 --0.173527163114286 0 0 -0.101963782514286 0 0 -0.377454728142857 0 0 -0.652945673771428 0 0 -0.9284366194 0 0 diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline new file mode 120000 index 0000000000..dbc2a1c059 --- /dev/null +++ b/examples/PACKAGES/meam_spline/TiO.meam.spline @@ -0,0 +1 @@ +../../../potentials/TiO.meam.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_spline/in.meam-spline.Si b/examples/PACKAGES/meam_spline/in.meam-spline.Si index 7f270ccecd..d0ca807209 100644 --- a/examples/PACKAGES/meam_spline/in.meam-spline.Si +++ b/examples/PACKAGES/meam_spline/in.meam-spline.Si @@ -1,13 +1,13 @@ # Si fcc phase -units metal -boundary p p p +units metal +boundary p p p -atom_style atomic -lattice fcc 3.98 -region box block 0 5 0 5 0 5 -create_box 1 box -create_atoms 1 box +atom_style atomic +lattice fcc 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +create_atoms 1 box pair_style meam/spline pair_coeff * * Si_1.meam.spline Si diff --git a/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 b/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 index 06c8b7f8cd..05e3a1ed24 100644 --- a/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 +++ b/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 @@ -1,4 +1,4 @@ -# +# variable T_depart equal 300 @@ -17,13 +17,13 @@ variable by equal ${a}*${ny} variable bz equal ${c}*${nz} # ======================================================================= -units metal -atom_style atomic +units metal +atom_style atomic dimension 3 boundary p p p -lattice sc 1.0 +lattice sc 1.0 region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 create_box 2 box_vide @@ -31,15 +31,15 @@ create_box 2 box_vide #region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} # titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 & +lattice custom ${a} origin 0.0 0.0 0.0 & orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 & a1 1.0 0.0 0.0 & a2 0.0 1.0 0.0 & a3 0.0 0.0 ${ca} & basis 0.0 0.0 0.0 & - basis 0.5 0.5 0.5 + basis 0.5 0.5 0.5 -create_atoms 2 region box_vide +create_atoms 2 region box_vide # Oxygen atoms lattice custom ${a} origin 0.0 0.0 0.0 & @@ -49,42 +49,42 @@ lattice custom ${a} origin 0.0 0.0 0.0 & a3 0.0 0.0 ${ca} & basis 0.30478 0.30478 0.0 & basis 0.69522 0.69522 0.0 & - basis 0.19522 0.80478 0.5 & - basis 0.80478 0.19522 0.5 + basis 0.19522 0.80478 0.5 & + basis 0.80478 0.19522 0.5 + +create_atoms 1 region box_vide -create_atoms 1 region box_vide - mass 1 16.00 group Oxy type 1 -mass 2 47.867 -group Ti type 2 +mass 2 47.867 +group Ti type 2 -velocity all create ${T_depart} 277387 +velocity all create ${T_depart} 277387 -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes timestep ${dt} -thermo_style custom step temp press pe ke etotal lx ly lz vol -thermo 10 +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 -#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z -fix 3 all nve -run 100 +fix 3 all nve +run 100 -unfix 3 +unfix 3 fix 1 all box/relax tri 0.0 vmax 0.001 minimize 1.0e-3 1.0e-5 1000 10000 -unfix 1 +unfix 1 reset_timestep 0 thermo 50 fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 new file mode 100644 index 0000000000..37c24cb574 --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +Lattice spacing in x,y,z = 3.98 3.98 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9) + create_atoms CPU = 0.000 seconds + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01 +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.902 | 3.902 | 3.902 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 500 -1847.729 0 -1815.4786 1813162.7 + 50 1934.0932 -1940.8016 0 -1816.051 -48657.676 + 100 2570.1286 -1984.8725 0 -1819.0971 8002.4248 + 150 2566.7917 -1990.2724 0 -1824.7123 16819.447 + 200 2555.1319 -1995.2233 0 -1830.4152 5891.5313 + 250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172 + 300 2381.4836 -1994.2492 0 -1840.6415 16508.04 + 350 2330.8663 -1996.6588 0 -1846.3161 24194.447 + 400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709 + 450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019 + 500 2211.4385 -2006.9846 0 -1864.345 4152.4867 +Loop time of 3.06076 on 1 procs for 500 steps with 500 atoms + +Performance: 14.114 ns/day, 1.700 hours/ns, 163.358 timesteps/s, 81.679 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.03 | 3.03 | 3.03 | 0.0 | 99.00 +Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.68 +Comm | 0.0045293 | 0.0045293 | 0.0045293 | 0.0 | 0.15 +Output | 0.00020334 | 0.00020334 | 0.00020334 | 0.0 | 0.01 +Modify | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.13 +Other | | 0.001352 | | | 0.04 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1767 ave 1767 max 1767 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18059 ave 18059 max 18059 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 36118 ave 36118 max 36118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36118 +Ave neighs/atom = 72.236 +Neighbor list builds = 14 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 new file mode 100644 index 0000000000..23edd44d4b --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +Lattice spacing in x,y,z = 3.98 3.98 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9) + create_atoms CPU = 0.000 seconds + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01 +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.866 | 3.866 | 3.866 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 500 -1847.729 0 -1815.4786 1813162.7 + 50 1923.4262 -1940.0936 0 -1816.0311 -38700.835 + 100 2535.2542 -1982.6249 0 -1819.0989 10216.821 + 150 2592.8247 -1992.1569 0 -1824.9176 4839.3385 + 200 2484.7391 -1990.8452 0 -1830.5775 14040.141 + 250 2597.4401 -2003.1619 0 -1835.625 1261.5199 + 300 2513.0793 -2002.942 0 -1840.8463 6690.9815 + 350 2390.933 -2001.0761 0 -1846.859 -4880.1146 + 400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391 + 450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151 + 500 2303.0918 -2014.0693 0 -1865.518 -9995.1789 +Loop time of 0.845261 on 4 procs for 500 steps with 500 atoms + +Performance: 51.108 ns/day, 0.470 hours/ns, 591.533 timesteps/s, 295.767 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.82311 | 0.82403 | 0.82556 | 0.1 | 97.49 +Neigh | 0.0054304 | 0.0055826 | 0.0058949 | 0.2 | 0.66 +Comm | 0.0095108 | 0.011321 | 0.012448 | 1.0 | 1.34 +Output | 0.00019703 | 0.0002108 | 0.00024574 | 0.0 | 0.02 +Modify | 0.0026442 | 0.002759 | 0.0028243 | 0.1 | 0.33 +Other | | 0.001353 | | | 0.16 + +Nlocal: 125 ave 131 max 118 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 979.25 ave 986 max 975 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 4541.75 ave 4712 max 4362 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +FullNghs: 9083.5 ave 9485 max 8601 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 36334 +Ave neighs/atom = 72.668 +Neighbor list builds = 14 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 new file mode 100644 index 0000000000..5a96bb3d98 --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 @@ -0,0 +1,253 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti +Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05 + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 +Neighbor list info ... + update: every = 2 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 10 10 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 + 10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15 + 20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15 + 30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15 + 40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15 + 50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15 + 60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15 + 70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15 + 80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15 + 90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15 + 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 +Loop time of 25.3398 on 1 procs for 100 steps with 2376 atoms + +Performance: 0.068 ns/day, 351.941 hours/ns, 3.946 timesteps/s, 9.377 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.324 | 25.324 | 25.324 | 0.0 | 99.94 +Neigh | 0.0079644 | 0.0079644 | 0.0079644 | 0.0 | 0.03 +Comm | 0.0030695 | 0.0030695 | 0.0030695 | 0.0 | 0.01 +Output | 0.00032829 | 0.00032829 | 0.00032829 | 0.0 | 0.00 +Modify | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.01 +Other | | 0.00137 | | | 0.01 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4479 ave 4479 max 4479 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106396 ave 106396 max 106396 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212792 ave 212792 max 212792 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212792 +Ave neighs/atom = 89.558923 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization +Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 + 101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 +Loop time of 0.515558 on 1 procs for 1 steps with 2376 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14511.4866189158 -14511.4866189158 -14517.4235162115 + Force two-norm initial, final = 5602.2481 5486.9746 + Force max component initial, final = 5232.0514 5109.4284 + Final line search alpha, max atom move = 1.9112962e-07 0.00097656312 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.51518 | 0.51518 | 0.51518 | 0.0 | 99.93 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 6.888e-05 | 6.888e-05 | 6.888e-05 | 0.0 | 0.01 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003093 | | | 0.06 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4449 ave 4449 max 4449 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105639 ave 105639 max 105639 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 211278 ave 211278 max 211278 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 211278 +Ave neighs/atom = 88.921717 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 5.19 | 5.19 | 5.19 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 + 50 1155.2878 30637.502 -14678.803 354.6651 -14324.138 27.608715 27.609165 32.375366 24678.238 + 100 790.04907 99856.609 -14678.837 242.53941 -14436.297 27.777983 27.777976 32.017141 24704.942 + 150 938.88715 -21502.296 -14803.769 288.23164 -14515.537 27.996567 27.995118 31.67022 24822.079 + 200 420.1181 -791.77075 -14671.671 128.97325 -14542.698 28.126851 28.125845 31.431177 24864.936 + 250 352.17802 -3234.483 -14664.99 108.11613 -14556.874 28.222575 28.223558 31.238791 24882.993 + 300 622.92198 3667.4381 -14758.193 191.23259 -14566.96 28.301663 28.304917 31.072279 24891.264 + 350 888.27299 26277.515 -14852.568 272.69345 -14579.875 28.370265 28.375054 30.937123 24904.626 + 400 735.44199 63107.92 -14823.872 225.77543 -14598.097 28.44692 28.452281 30.838022 24959.67 + 450 804.82182 6213.5499 -14861.115 247.07454 -14614.04 28.543993 28.548769 30.775738 25079.021 + 500 628.1908 -33923.393 -14814.724 192.85008 -14621.874 28.612082 28.615255 30.740711 25168.712 +Loop time of 112.349 on 1 procs for 500 steps with 2376 atoms + +Performance: 0.077 ns/day, 312.081 hours/ns, 4.450 timesteps/s, 10.574 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.82 +Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.12 +Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.01 +Output | 0.00029334 | 0.00029334 | 0.00029334 | 0.0 | 0.00 +Modify | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.05 +Other | | 0.005153 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4358 ave 4358 max 4358 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 102634 ave 102634 max 102634 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 205268 ave 205268 max 205268 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 205268 +Ave neighs/atom = 86.392256 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:02:19 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 new file mode 100644 index 0000000000..f5ec6e5d8e --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 @@ -0,0 +1,253 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti +Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05 + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 +Neighbor list info ... + update: every = 2 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 10 10 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.934 | 3.934 | 3.934 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 + 10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15 + 20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15 + 30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15 + 40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15 + 50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15 + 60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15 + 70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15 + 80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15 + 90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15 + 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 +Loop time of 6.2168 on 4 procs for 100 steps with 2376 atoms + +Performance: 0.278 ns/day, 86.344 hours/ns, 16.085 timesteps/s, 38.219 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.1958 | 6.2012 | 6.2089 | 0.2 | 99.75 +Neigh | 0.0021079 | 0.0021422 | 0.0021639 | 0.0 | 0.03 +Comm | 0.0038617 | 0.011586 | 0.017042 | 4.9 | 0.19 +Output | 0.00027671 | 0.00029064 | 0.00032183 | 0.0 | 0.00 +Modify | 0.00078288 | 0.0008221 | 0.00085066 | 0.0 | 0.01 +Other | | 0.0007406 | | | 0.01 + +Nlocal: 594 ave 599 max 589 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 2290.25 ave 2296 max 2282 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 26671.5 ave 26934 max 26495 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 53343 ave 53828 max 52922 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 213372 +Ave neighs/atom = 89.80303 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization +Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 + 101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 +Loop time of 0.129231 on 4 procs for 1 steps with 2376 atoms + +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14509.4635100091 -14509.4635100091 -14515.3978891321 + Force two-norm initial, final = 5602.6938 5487.7658 + Force max component initial, final = 5235.2654 5113.0611 + Final line search alpha, max atom move = 1.9101228e-07 0.00097665746 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12891 | 0.12896 | 0.129 | 0.0 | 99.79 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 5.5406e-05 | 9.5992e-05 | 0.00015051 | 0.0 | 0.07 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001737 | | | 0.13 + +Nlocal: 594 ave 601 max 586 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 2263.25 ave 2271 max 2251 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 26425.8 ave 26807 max 26121 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 52851.5 ave 53580 max 52175 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 211406 +Ave neighs/atom = 88.975589 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 3.95 | 3.95 | 3.95 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 + 50 1157.3495 29319.762 -14679.318 355.29803 -14324.02 27.609057 27.60935 32.375563 24678.86 + 100 777.56728 101869.39 -14674.833 238.70759 -14436.125 27.778509 27.77736 32.017401 24705.064 + 150 945.51255 -18319.494 -14806.675 290.26559 -14516.409 27.998296 27.995331 31.670366 24823.916 + 200 427.47153 -4045.9984 -14674.872 131.2307 -14543.641 28.130223 28.127085 31.431723 24869.445 + 250 362.817 -7274.2701 -14669.054 111.38222 -14557.672 28.225123 28.222595 31.238594 24884.233 + 300 626.29209 7236.0808 -14760.119 192.26719 -14567.852 28.302278 28.299838 31.070157 24885.639 + 350 859.86407 30087.808 -14845.065 263.97212 -14581.093 28.372301 28.369278 30.934494 24899.226 + 400 755.2581 54745.968 -14830.701 231.85883 -14598.842 28.450314 28.448368 30.836162 24957.71 + 450 802.52878 5682.9998 -14860.196 246.37059 -14613.826 28.542362 28.541716 30.773281 25069.392 + 500 631.84048 -31484.881 -14816.098 193.97051 -14622.127 28.605943 28.605973 30.737856 25152.813 +Loop time of 27.3207 on 4 procs for 500 steps with 2376 atoms + +Performance: 0.316 ns/day, 75.891 hours/ns, 18.301 timesteps/s, 43.484 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.21 | 27.221 | 27.237 | 0.2 | 99.64 +Neigh | 0.036501 | 0.036849 | 0.037083 | 0.1 | 0.13 +Comm | 0.02089 | 0.036492 | 0.047866 | 5.1 | 0.13 +Output | 0.00023096 | 0.00024391 | 0.00027788 | 0.0 | 0.00 +Modify | 0.022565 | 0.022706 | 0.022764 | 0.1 | 0.08 +Other | | 0.003102 | | | 0.01 + +Nlocal: 594 ave 606 max 582 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 2226 ave 2238 max 2214 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 25652.8 ave 26129 max 25153 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +FullNghs: 51305.5 ave 52398 max 50251 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 205222 +Ave neighs/atom = 86.372896 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:00:33 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 deleted file mode 100644 index ebf0855029..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 3.98 -Lattice spacing in x,y,z = 3.98 3.98 3.98 -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - -pair_style meam/spline -pair_coeff * * Si_1.meam.spline Si -Reading potential file Si_1.meam.spline with DATE: 2012-02-01 -mass * 28.085 - -velocity all create 500.0 44226611 - -fix 1 all nvt temp 500.0 500.0 1.0 - -thermo 50 -run 500 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 7 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.892 | 3.892 | 3.892 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 500 -1847.729 0 -1815.4786 1813162.7 - 50 1934.0932 -1940.8016 0 -1816.051 -48657.676 - 100 2570.1286 -1984.8725 0 -1819.0971 8002.4248 - 150 2566.7917 -1990.2724 0 -1824.7123 16819.447 - 200 2555.1319 -1995.2233 0 -1830.4152 5891.5313 - 250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172 - 300 2381.4836 -1994.2492 0 -1840.6415 16508.04 - 350 2330.8663 -1996.6588 0 -1846.3161 24194.447 - 400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709 - 450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019 - 500 2211.4385 -2006.9846 0 -1864.345 4152.4867 -Loop time of 5.13837 on 1 procs for 500 steps with 500 atoms - -Performance: 8.407 ns/day, 2.855 hours/ns, 97.307 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 | 5.0952 | 5.0952 | 5.0952 | 0.0 | 99.16 -Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.51 -Comm | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 0.12 -Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 -Modify | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.16 -Other | | 0.00187 | | | 0.04 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1767 ave 1767 max 1767 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 18059 ave 18059 max 18059 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 36118 ave 36118 max 36118 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 36118 -Ave neighs/atom = 72.236 -Neighbor list builds = 14 -Dangerous builds = 0 - -Total wall time: 0:00:05 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 deleted file mode 100644 index 3f059d7cee..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 3.98 -Lattice spacing in x,y,z = 3.98 3.98 3.98 -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - -pair_style meam/spline -pair_coeff * * Si_1.meam.spline Si -Reading potential file Si_1.meam.spline with DATE: 2012-02-01 -mass * 28.085 - -velocity all create 500.0 44226611 - -fix 1 all nvt temp 500.0 500.0 1.0 - -thermo 50 -run 500 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 7 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.861 | 3.861 | 3.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 500 -1847.729 0 -1815.4786 1813162.7 - 50 1923.4262 -1940.0936 0 -1816.0311 -38700.835 - 100 2535.2542 -1982.6249 0 -1819.0989 10216.821 - 150 2592.8247 -1992.1569 0 -1824.9176 4839.3385 - 200 2484.7391 -1990.8452 0 -1830.5775 14040.141 - 250 2597.4401 -2003.1619 0 -1835.625 1261.5199 - 300 2513.0793 -2002.942 0 -1840.8463 6690.9815 - 350 2390.933 -2001.0761 0 -1846.859 -4880.1146 - 400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391 - 450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151 - 500 2303.0918 -2014.0693 0 -1865.518 -9995.1789 -Loop time of 1.46588 on 4 procs for 500 steps with 500 atoms - -Performance: 29.470 ns/day, 0.814 hours/ns, 341.093 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4273 | 1.4292 | 1.432 | 0.1 | 97.50 -Neigh | 0.0068567 | 0.0070301 | 0.0073655 | 0.2 | 0.48 -Comm | 0.019111 | 0.022127 | 0.024148 | 1.2 | 1.51 -Output | 0.00023174 | 0.00024784 | 0.00029206 | 0.0 | 0.02 -Modify | 0.005043 | 0.0052016 | 0.0054417 | 0.2 | 0.35 -Other | | 0.002066 | | | 0.14 - -Nlocal: 125 ave 131 max 118 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 979.25 ave 986 max 975 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Neighs: 4541.75 ave 4712 max 4362 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -FullNghs: 9083.5 ave 9485 max 8601 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 36334 -Ave neighs/atom = 72.668 -Neighbor list builds = 14 -Dangerous builds = 0 - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 deleted file mode 100644 index aaeadec668..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 +++ /dev/null @@ -1,248 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# - -variable T_depart equal 300 - -variable dt equal 0.0002 - -variable a equal 4.5937 -variable c equal 2.9587 -variable ca equal ${c}/${a} -variable ca equal 2.9587/${a} -variable ca equal 2.9587/4.5937 - -variable nx equal 6 -variable ny equal 6 -variable nz equal 11 - -variable bx equal ${a}*${nx} -variable bx equal 4.5937*${nx} -variable bx equal 4.5937*6 -variable by equal ${a}*${ny} -variable by equal 4.5937*${ny} -variable by equal 4.5937*6 -variable bz equal ${c}*${nz} -variable bz equal 2.9587*${nz} -variable bz equal 2.9587*11 -# ======================================================================= - -units metal -atom_style atomic -dimension 3 -boundary p p p - - -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 -create_box 2 box_vide -Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid - -#lattice sc 1.0 -#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} - -# titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 2 region box_vide -Created 792 atoms - -# Oxygen atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 1 region box_vide -Created 1584 atoms - - -mass 1 16.00 -group Oxy type 1 -1584 atoms in group Oxy - -mass 2 47.867 -group Ti type 2 -792 atoms in group Ti - -velocity all create ${T_depart} 277387 -velocity all create 300 277387 - -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti -Reading potential file TiO.meam.spline with DATE: 2016-06-05 - -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes - -timestep ${dt} -timestep 0.0002 - -thermo_style custom step temp press pe ke etotal lx ly lz vol -thermo 10 - - -#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z - -fix 3 all nve -run 100 -Neighbor list info ... - update every 2 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 10 10 11 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 - 10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15 - 20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15 - 30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15 - 40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15 - 50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15 - 60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15 - 70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15 - 80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15 - 90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15 - 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 -Loop time of 38.7948 on 1 procs for 100 steps with 2376 atoms - -Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 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 | 38.774 | 38.774 | 38.774 | 0.0 | 99.95 -Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 0.03 -Comm | 0.0039313 | 0.0039313 | 0.0039313 | 0.0 | 0.01 -Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 -Modify | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.01 -Other | | 0.001809 | | | 0.00 - -Nlocal: 2376 ave 2376 max 2376 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4479 ave 4479 max 4479 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 106396 ave 106396 max 106396 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212792 ave 212792 max 212792 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212792 -Ave neighs/atom = 89.5589 -Neighbor list builds = 1 -Dangerous builds = 0 - -unfix 3 -fix 1 all box/relax tri 0.0 vmax 0.001 -minimize 1.0e-3 1.0e-5 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 - 101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 -Loop time of 0.814693 on 1 procs for 1 steps with 2376 atoms - -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -14511.4866189 -14511.4866189 -14517.4235162 - Force two-norm initial, final = 5602.25 5486.97 - Force max component initial, final = 5232.05 5109.43 - Final line search alpha, max atom move = 1.9113e-07 0.000976563 - Iterations, force evaluations = 1 1 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 99.95 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0003347 | | | 0.04 - -Nlocal: 2376 ave 2376 max 2376 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4449 ave 4449 max 4449 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 105639 ave 105639 max 105639 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 211278 ave 211278 max 211278 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 211278 -Ave neighs/atom = 88.9217 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -reset_timestep 0 -thermo 50 -fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 -run 500 -Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 - 50 1155.2849 30650.319 -14678.807 354.6642 -14324.143 27.608688 27.60914 32.375311 24678.15 - 100 790.03926 99869.991 -14678.858 242.5364 -14436.322 27.777994 27.77799 32.017001 24704.857 - 150 938.86463 -21488.442 -14803.782 288.22472 -14515.557 27.996584 27.995139 31.67008 24822.003 - 200 420.11331 -790.80799 -14671.687 128.97178 -14542.715 28.126911 28.125909 31.431033 24864.93 - 250 352.18149 -3244.2491 -14665.007 108.1172 -14556.889 28.222686 28.223673 31.238649 24883.078 - 300 622.91245 3657.7097 -14758.201 191.22967 -14566.972 28.301771 28.30503 31.07216 24891.363 - 350 888.25374 26274.358 -14852.568 272.68754 -14579.881 28.370312 28.375107 30.937051 24904.656 - 400 735.44163 63109.066 -14823.872 225.77532 -14598.097 28.446905 28.45227 30.838015 24959.642 - 450 804.81905 6221.0364 -14861.113 247.07369 -14614.039 28.543942 28.548719 30.775793 25078.977 - 500 628.19106 -33912.026 -14814.726 192.85016 -14621.876 28.611997 28.615169 30.74081 25168.642 -Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms - -Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 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 | 175.9 | 175.9 | 175.9 | 0.0 | 99.85 -Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.10 -Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.01 -Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 -Modify | 0.067142 | 0.067142 | 0.067142 | 0.0 | 0.04 -Other | | 0.00828 | | | 0.00 - -Nlocal: 2376 ave 2376 max 2376 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4358 ave 4358 max 4358 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 102634 ave 102634 max 102634 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 205268 ave 205268 max 205268 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 205268 -Ave neighs/atom = 86.3923 -Neighbor list builds = 16 -Dangerous builds = 0 - -Total wall time: 0:03:37 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 deleted file mode 100644 index 6c2c949acb..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 +++ /dev/null @@ -1,248 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# - -variable T_depart equal 300 - -variable dt equal 0.0002 - -variable a equal 4.5937 -variable c equal 2.9587 -variable ca equal ${c}/${a} -variable ca equal 2.9587/${a} -variable ca equal 2.9587/4.5937 - -variable nx equal 6 -variable ny equal 6 -variable nz equal 11 - -variable bx equal ${a}*${nx} -variable bx equal 4.5937*${nx} -variable bx equal 4.5937*6 -variable by equal ${a}*${ny} -variable by equal 4.5937*${ny} -variable by equal 4.5937*6 -variable bz equal ${c}*${nz} -variable bz equal 2.9587*${nz} -variable bz equal 2.9587*11 -# ======================================================================= - -units metal -atom_style atomic -dimension 3 -boundary p p p - - -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 -create_box 2 box_vide -Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) - 1 by 2 by 2 MPI processor grid - -#lattice sc 1.0 -#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} - -# titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 2 region box_vide -Created 792 atoms - -# Oxygen atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 1 region box_vide -Created 1584 atoms - - -mass 1 16.00 -group Oxy type 1 -1584 atoms in group Oxy - -mass 2 47.867 -group Ti type 2 -792 atoms in group Ti - -velocity all create ${T_depart} 277387 -velocity all create 300 277387 - -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti -Reading potential file TiO.meam.spline with DATE: 2016-06-05 - -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes - -timestep ${dt} -timestep 0.0002 - -thermo_style custom step temp press pe ke etotal lx ly lz vol -thermo 10 - - -#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z - -fix 3 all nve -run 100 -Neighbor list info ... - update every 2 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 10 10 11 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.922 | 3.922 | 3.922 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 - 10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15 - 20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15 - 30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15 - 40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15 - 50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15 - 60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15 - 70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15 - 80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15 - 90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15 - 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 -Loop time of 8.92317 on 4 procs for 100 steps with 2376 atoms - -Performance: 0.194 ns/day, 123.933 hours/ns, 11.207 timesteps/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 8.8912 | 8.9 | 8.9064 | 0.2 | 99.74 -Neigh | 0.0027034 | 0.0028808 | 0.0032032 | 0.4 | 0.03 -Comm | 0.010964 | 0.017648 | 0.026568 | 5.0 | 0.20 -Output | 0.00037575 | 0.00047809 | 0.00053835 | 0.0 | 0.01 -Modify | 0.00099134 | 0.001001 | 0.0010085 | 0.0 | 0.01 -Other | | 0.001162 | | | 0.01 - -Nlocal: 594 ave 599 max 589 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 2290.25 ave 2296 max 2282 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 26671.5 ave 26934 max 26495 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -FullNghs: 53343 ave 53828 max 52922 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 213372 -Ave neighs/atom = 89.803 -Neighbor list builds = 1 -Dangerous builds = 0 - -unfix 3 -fix 1 all box/relax tri 0.0 vmax 0.001 -minimize 1.0e-3 1.0e-5 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 - 101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 -Loop time of 0.193516 on 4 procs for 1 steps with 2376 atoms - -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -14509.46351 -14509.46351 -14515.3978891 - Force two-norm initial, final = 5602.69 5487.77 - Force max component initial, final = 5235.27 5113.06 - Final line search alpha, max atom move = 1.91012e-07 0.000976657 - Iterations, force evaluations = 1 1 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.19287 | 0.19299 | 0.19318 | 0.0 | 99.73 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00014043 | 0.00033247 | 0.00045896 | 0.0 | 0.17 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0001886 | | | 0.10 - -Nlocal: 594 ave 601 max 586 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 2263.25 ave 2271 max 2251 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 26425.8 ave 26807 max 26121 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 52851.5 ave 53580 max 52175 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 211406 -Ave neighs/atom = 88.9756 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -reset_timestep 0 -thermo 50 -fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 -run 500 -Per MPI rank memory allocation (min/avg/max) = 3.937 | 3.937 | 3.937 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 - 50 1157.347 29332.549 -14679.321 355.29725 -14324.024 27.60903 27.609325 32.375509 24678.772 - 100 777.55858 101883.12 -14674.854 238.70492 -14436.149 27.778518 27.777373 32.017262 24704.976 - 150 945.49014 -18305.383 -14806.687 290.25871 -14516.428 27.998313 27.99535 31.670225 24823.838 - 200 427.46608 -4045.0095 -14674.887 131.22903 -14543.658 28.130283 28.127147 31.431578 24869.438 - 250 362.82166 -7283.1332 -14669.07 111.38365 -14557.687 28.225232 28.222707 31.238451 24884.314 - 300 626.2858 7228.0309 -14760.128 192.26526 -14567.862 28.302384 28.299949 31.070038 24885.734 - 350 859.84293 30084.735 -14845.064 263.96563 -14581.099 28.372349 28.369334 30.934424 24899.261 - 400 755.26136 54745.408 -14830.701 231.85983 -14598.842 28.450301 28.448361 30.836159 24957.691 - 450 802.52344 5690.2863 -14860.193 246.36895 -14613.824 28.542311 28.541672 30.773339 25069.354 - 500 631.84734 -31473.795 -14816.101 193.97261 -14622.128 28.605857 28.605891 30.737955 25152.746 -Loop time of 39.7881 on 4 procs for 500 steps with 2376 atoms - -Performance: 0.217 ns/day, 110.522 hours/ns, 12.567 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 39.617 | 39.633 | 39.653 | 0.2 | 99.61 -Neigh | 0.043624 | 0.046792 | 0.051708 | 1.4 | 0.12 -Comm | 0.05215 | 0.072616 | 0.092142 | 5.6 | 0.18 -Output | 0.00042915 | 0.00045079 | 0.00051546 | 0.0 | 0.00 -Modify | 0.029836 | 0.030341 | 0.03094 | 0.2 | 0.08 -Other | | 0.004489 | | | 0.01 - -Nlocal: 594 ave 606 max 582 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 2226 ave 2238 max 2214 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 25652.8 ave 26129 max 25153 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -FullNghs: 51305.5 ave 52398 max 50251 min -Histogram: 1 0 0 0 1 1 0 0 0 1 - -Total # of neighbors = 205222 -Ave neighs/atom = 86.3729 -Neighbor list builds = 16 -Dangerous builds = 0 - -Total wall time: 0:00:49 diff --git a/examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline b/examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline new file mode 120000 index 0000000000..0ef2cbf6fb --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline @@ -0,0 +1 @@ +../../../../potentials/Si.b.meam.sw.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_sw_spline/Si/bcc.in b/examples/PACKAGES/meam_sw_spline/Si/bcc.in deleted file mode 100644 index 03ac20a024..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/bcc.in +++ /dev/null @@ -1,33 +0,0 @@ -# Si bcc - -units metal -boundary p p p - -atom_style atomic -lattice bcc 3.245 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (2*vol/atoms)^0.333333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.37 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 3.245 A" -print "====================================================" - -#dump 1 all custom 1 bcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in deleted file mode 100644 index 12299d7629..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in +++ /dev/null @@ -1,37 +0,0 @@ -# Si bcc - -units metal -boundary p p p - -atom_style atomic -lattice bcc 3.2488516 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (2*vol/atoms)^0.333333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.37 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 3.238 A" -print "====================================================" - -#dump 1 all custom 1 bcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/dc.in b/examples/PACKAGES/meam_sw_spline/Si/dc.in deleted file mode 100644 index 8807dcfd74..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/dc.in +++ /dev/null @@ -1,34 +0,0 @@ -# Si dc phase - -units metal -boundary p p p - -atom_style atomic -lattice diamond 5.431 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (8*vol/atoms)^0.33333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.63 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 5.431 A" -print "====================================================" - - -#dump 1 all custom 1 dc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/fcc.in b/examples/PACKAGES/meam_sw_spline/Si/fcc.in deleted file mode 100644 index 21d5247b31..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/fcc.in +++ /dev/null @@ -1,34 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 4.147 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (4*vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.288 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 4.147 A" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in deleted file mode 100644 index f6e967df06..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in +++ /dev/null @@ -1,38 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 4.309793856093661 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (4*vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.289 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 4.137 A" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in b/examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in deleted file mode 100644 index 4944dbec03..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in +++ /dev/null @@ -1,40 +0,0 @@ -# Si hcp - -units metal -boundary p p p - -atom_style atomic -#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable lattice_parameter equal lx -variable c_to_a equal lz/lx -variable atmVol equal vol/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.290 eV/atom" -print "Calculated lattice parameter: ${lattice_parameter} A" -print "Reference lattice parameter: 2.925 A" -print "Atomic volume ${atmVol} A^3" -print "c/a ratio: ${c_to_a}" -print "Reference c/a ratio: 1.633" -print "====================================================" - -#dump 1 all custom 1 hcp.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.bcc b/examples/PACKAGES/meam_sw_spline/Si/in.bcc new file mode 100644 index 0000000000..235821fa42 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.bcc @@ -0,0 +1,33 @@ +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.245 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.37 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 3.245 A" +print "====================================================" + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax b/examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax new file mode 100644 index 0000000000..b58b01dc92 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax @@ -0,0 +1,37 @@ +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.2488516 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.37 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 3.238 A" +print "====================================================" + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.dc b/examples/PACKAGES/meam_sw_spline/Si/in.dc new file mode 100644 index 0000000000..a1e49b1535 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.dc @@ -0,0 +1,34 @@ +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.431 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.33333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.63 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 5.431 A" +print "====================================================" + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/dc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/in.dc_relax similarity index 65% rename from examples/PACKAGES/meam_sw_spline/Si/dc_relax.in rename to examples/PACKAGES/meam_sw_spline/Si/in.dc_relax index 7d74be796b..d9ccfa7bd1 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/dc_relax.in +++ b/examples/PACKAGES/meam_sw_spline/Si/in.dc_relax @@ -1,16 +1,16 @@ # Si dc phase -units metal -boundary p p p +units metal +boundary p p p -atom_style atomic -lattice diamond 5.43 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box +atom_style atomic +lattice diamond 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si +pair_coeff * * Si.b.meam.sw.spline Si mass * 28.085 fix relax all box/relax aniso 0 @@ -29,10 +29,10 @@ print "Reference cohesive energy: -4.63 eV/atom" print "Atomic volume ${atmVol} A^3" print "Lattice constant ${aLatt} A" print "Reference lattice constant 5.431 A" -print "====================================================" +print "====================================================" -#dump 1 all custom 1 dc.dump id type x y z fx fy fz -#run 0 +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 diff --git a/examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in b/examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw similarity index 58% rename from examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in rename to examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw index 2babed50c8..b05245abf0 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in +++ b/examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw @@ -1,16 +1,16 @@ # bulk Si lattice -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -units metal -atom_style atomic +units metal +atom_style atomic atom_style atomic lattice diamond 5.431 -region box block 0 20 0 20 0 20 +region box block 0 5 0 5 0 5 boundary p p p create_box 1 box @@ -18,15 +18,15 @@ create_atoms 1 box pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si +pair_coeff * * Si.b.meam.sw.spline Si mass * 28.085 -velocity all create 300.0 376847 loop geom +velocity all create 300.0 376847 loop geom -neighbor 1.0 bin +neighbor 1.0 bin neigh_modify every 1 delay 5 check yes -fix 1 all nve +fix 1 all nve thermo 1 thermo_style custom step vol etotal press pxx pyy pxz @@ -38,8 +38,8 @@ thermo_modify format 6 %14.8f thermo_modify format 7 %14.8f -timestep 0.002 -thermo 10 +timestep 0.002 +thermo 10 -run 20000 +run 2000 diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.fcc b/examples/PACKAGES/meam_sw_spline/Si/in.fcc new file mode 100644 index 0000000000..13afac29ce --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.fcc @@ -0,0 +1,34 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.288 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 4.147 A" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax b/examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax new file mode 100644 index 0000000000..389d2e73b7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax @@ -0,0 +1,38 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.309793856093661 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.289 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 4.137 A" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax b/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax new file mode 100644 index 0000000000..a2a91ffb22 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax @@ -0,0 +1,40 @@ +# Si hcp + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +variable atmVol equal vol/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.352 eV/atom" +print "Calculated lattice parameter: ${lattice_parameter} A" +print "Reference lattice parameter: 2.736 A" +print "Atomic volume ${atmVol} A^3" +print "c/a ratio: ${c_to_a}" +print "Reference c/a ratio: 1.633" +print "====================================================" + +#dump 1 all custom 1 hcp.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.sc b/examples/PACKAGES/meam_sw_spline/Si/in.sc new file mode 100644 index 0000000000..6f235a933d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.sc @@ -0,0 +1,34 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.337 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 2.612 A" +print "====================================================" + + +#dump 1 all custom 1 sc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.sc_relax b/examples/PACKAGES/meam_sw_spline/Si/in.sc_relax new file mode 100644 index 0000000000..82a017acfe --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.sc_relax @@ -0,0 +1,38 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.337 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 2.612 A" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.single_atom b/examples/PACKAGES/meam_sw_spline/Si/in.single_atom new file mode 100644 index 0000000000..b145e68e0f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.single_atom @@ -0,0 +1,27 @@ +# Si single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +create_atoms 1 single 0 0 0 units box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: 0 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 new file mode 100644 index 0000000000..5ba7d5ed55 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 @@ -0,0 +1,99 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.245 +Lattice spacing in x,y,z = 3.245 3.245 3.245 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.245 3.245 3.245) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.7453652 0 -8.7453652 -50884.003 +Loop time of 1.393e-06 on 1 procs for 0 steps with 2 atoms + +71.8% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.393e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 187 ave 187 max 187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 58 ave 58 max 58 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37268261764397 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.0849655625 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.24499999999618 A +print "Reference lattice constant 3.245 A" +Reference lattice constant 3.245 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 new file mode 100644 index 0000000000..be0e7cbfe5 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.245 +Lattice spacing in x,y,z = 3.245 3.245 3.245 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.245 3.245 3.245) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.7453652 0 -8.7453652 -50884.003 +Loop time of 5.23625e-06 on 4 procs for 0 steps with 2 atoms + +81.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.236e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 143.5 ave 144 max 143 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 14.5 ave 29 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 29 ave 58 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37268261764397 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.0849655625 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.24499999999618 A +print "Reference lattice constant 3.245 A" +Reference lattice constant 3.245 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 new file mode 100644 index 0000000000..ac73d239f3 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 @@ -0,0 +1,3489 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.2488516 +Lattice spacing in x,y,z = 3.2488516 3.2488516 3.2488516 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -8.7404875 0 -8.7404875 -77295.383 34.291748 + 1 0 -8.7409767 0 -8.7409767 -75094.498 34.281461 + 2 0 -8.7414517 0 -8.7414517 -72888.657 34.271177 + 3 0 -8.7419124 0 -8.7419124 -70677.857 34.260895 + 4 0 -8.7423588 0 -8.7423588 -68462.093 34.250614 + 5 0 -8.7427909 0 -8.7427909 -66241.362 34.240336 + 6 0 -8.7432086 0 -8.7432086 -64015.66 34.23006 + 7 0 -8.743612 0 -8.743612 -61784.983 34.219786 + 8 0 -8.7440009 0 -8.7440009 -59549.327 34.209514 + 9 0 -8.7443755 0 -8.7443755 -57308.688 34.199244 + 10 0 -8.7447355 0 -8.7447355 -55063.062 34.188976 + 11 0 -8.7450812 0 -8.7450812 -52812.505 34.17871 + 12 0 -8.7454123 0 -8.7454123 -50557.316 34.168446 + 13 0 -8.7457288 0 -8.7457288 -48297.534 34.158184 + 14 0 -8.7460309 0 -8.7460309 -46033.158 34.147924 + 15 0 -8.7463183 0 -8.7463183 -43764.184 34.137666 + 16 0 -8.7465912 0 -8.7465912 -41490.611 34.127411 + 17 0 -8.7468494 0 -8.7468494 -39212.436 34.117157 + 18 0 -8.747093 0 -8.747093 -36929.656 34.106906 + 19 0 -8.747322 0 -8.747322 -34642.27 34.096656 + 20 0 -8.7475362 0 -8.7475362 -32350.275 34.086409 + 21 0 -8.7477357 0 -8.7477357 -30053.669 34.076163 + 22 0 -8.7479205 0 -8.7479205 -27752.449 34.06592 + 23 0 -8.7480906 0 -8.7480906 -25446.613 34.055679 + 24 0 -8.7482458 0 -8.7482458 -23136.159 34.045439 + 25 0 -8.7483863 0 -8.7483863 -20821.084 34.035202 + 26 0 -8.7485119 0 -8.7485119 -18501.386 34.024967 + 27 0 -8.7486226 0 -8.7486226 -16177.063 34.014734 + 28 0 -8.7487185 0 -8.7487185 -13848.113 34.004503 + 29 0 -8.7487994 0 -8.7487994 -11514.532 33.994274 + 30 0 -8.7488655 0 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3301 0 -8.74898 0 -8.74898 3.3398164e-09 33.944126 + 3302 0 -8.74898 0 -8.74898 -2.4070434e-09 33.944126 + 3303 0 -8.74898 0 -8.74898 1.8166365e-10 33.944126 + 3304 0 -8.74898 0 -8.74898 -1.1144367e-09 33.944126 + 3305 0 -8.74898 0 -8.74898 -6.3232926e-10 33.944126 + 3306 0 -8.74898 0 -8.74898 -1.0061372e-09 33.944126 + 3307 0 -8.74898 0 -8.74898 2.2638086e-09 33.944126 + 3308 0 -8.74898 0 -8.74898 -4.0175616e-10 33.944126 + 3309 0 -8.74898 0 -8.74898 5.0306858e-10 33.944126 + 3310 0 -8.74898 0 -8.74898 -6.8473224e-10 33.944126 + 3311 0 -8.74898 0 -8.74898 3.947691e-10 33.944126 + 3312 0 -8.74898 0 -8.74898 3.6682084e-10 33.944126 + 3313 0 -8.74898 0 -8.74898 4.2621088e-10 33.944126 + 3314 0 -8.74898 0 -8.74898 -1.3519968e-09 33.944126 + 3315 0 -8.74898 0 -8.74898 2.7948255e-10 33.944126 + 3316 0 -8.74898 0 -8.74898 2.7948255e-10 33.944126 + 3317 0 -8.74898 0 -8.74898 -6.6027751e-10 33.944126 + 3318 0 -8.74898 0 -8.74898 -1.2576715e-09 33.944126 + 3319 0 -8.74898 0 -8.74898 2.1799639e-09 33.944126 + 3320 0 -8.74898 0 -8.74898 -1.0934755e-09 33.944126 + 3321 0 -8.74898 0 -8.74898 -1.2017749e-09 33.944126 + 3322 0 -8.74898 0 -8.74898 1.5755829e-09 33.944126 + 3323 0 -8.74898 0 -8.74898 -1.2576715e-09 33.944126 + 3324 0 -8.74898 0 -8.74898 1.2367103e-09 33.944126 + 3325 0 -8.74898 0 -8.74898 -4.611462e-10 33.944126 + 3326 0 -8.74898 0 -8.74898 -1.2926068e-10 33.944126 + 3327 0 -8.74898 0 -8.74898 1.8026624e-09 33.944126 + 3328 0 -8.74898 0 -8.74898 -1.0795013e-09 33.944126 + 3329 0 -8.74898 0 -8.74898 -3.4935318e-10 33.944126 + 3330 0 -8.74898 0 -8.74898 2.082145e-09 33.944126 + 3331 0 -8.74898 0 -8.74898 -2.0087808e-09 33.944126 + 3332 0 -8.74898 0 -8.74898 -6.9870636e-12 33.944126 + 3333 0 -8.74898 0 -8.74898 3.0044374e-10 33.944126 + 3334 0 -8.74898 0 -8.74898 3.0044374e-10 33.944126 + 3335 0 -8.74898 0 -8.74898 1.096969e-09 33.944126 + 3336 0 -8.74898 0 -8.74898 -6.8473224e-10 33.944126 + 3337 0 -8.74898 0 -8.74898 8.4892823e-10 33.944126 + 3338 0 -8.74898 0 -8.74898 -1.4148804e-09 33.944126 + 3339 0 -8.74898 0 -8.74898 3.9127556e-10 33.944126 + 3340 0 -8.74898 0 -8.74898 3.9127556e-10 33.944126 + 3341 0 -8.74898 0 -8.74898 4.9957505e-10 33.944126 + 3342 0 -8.74898 0 -8.74898 3.8079497e-10 33.944126 + 3343 0 -8.74898 0 -8.74898 -1.0795013e-09 33.944126 + 3344 0 -8.74898 0 -8.74898 -1.2017749e-09 33.944126 + 3345 0 -8.74898 0 -8.74898 2.0961191e-09 33.944126 + 3346 0 -8.74898 0 -8.74898 3.4935318e-12 33.944126 + 3347 0 -8.74898 0 -8.74898 3.4935318e-12 33.944126 +Loop time of 0.148794 on 1 procs for 3347 steps with 2 atoms + +94.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -8.74048754954825 -8.74897996145753 -8.74897996145753 + Force two-norm initial, final = 2.865454 2.407019e-15 + Force max component initial, final = 1.6543707 1.3322676e-15 + Final line search alpha, max atom move = 1 1.3322676e-15 + Iterations, force evaluations = 3347 6661 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.090718 | 0.090718 | 0.090718 | 0.0 | 60.97 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0076926 | 0.0076926 | 0.0076926 | 0.0 | 5.17 +Output | 0.017918 | 0.017918 | 0.017918 | 0.0 | 12.04 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03247 | | | 21.82 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 187 ave 187 max 187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 58 ave 58 max 58 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 3347 0 -8.74898 0 -8.74898 9.4325359e-11 33.944126 +Loop time of 5.89e-07 on 1 procs for 0 steps with 2 atoms + +169.8% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.89e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 187 ave 187 max 187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 58 ave 58 max 58 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37448998072876 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 16.9720627605584 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.23783620452874 A +print "Reference lattice constant 3.238 A" +Reference lattice constant 3.238 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 new file mode 100644 index 0000000000..ffd774cba5 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 @@ -0,0 +1,8809 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.2488516 +Lattice spacing in x,y,z = 3.2488516 3.2488516 3.2488516 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 4.87 | 4.87 | 4.87 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -8.7404875 0 -8.7404875 -77295.383 34.291748 + 1 0 -8.7409767 0 -8.7409767 -75094.498 34.281461 + 2 0 -8.7414517 0 -8.7414517 -72888.657 34.271177 + 3 0 -8.7419124 0 -8.7419124 -70677.857 34.260895 + 4 0 -8.7423588 0 -8.7423588 -68462.093 34.250614 + 5 0 -8.7427909 0 -8.7427909 -66241.362 34.240336 + 6 0 -8.7432086 0 -8.7432086 -64015.66 34.23006 + 7 0 -8.743612 0 -8.743612 -61784.983 34.219786 + 8 0 -8.7440009 0 -8.7440009 -59549.327 34.209514 + 9 0 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9.2245634e-10 33.944126 + 8611 0 -8.74898 0 -8.74898 -7.9712756e-10 33.944126 + 8612 0 -8.74898 0 -8.74898 1.7767097e-09 33.944126 + 8613 0 -8.74898 0 -8.74898 -1.0426967e-09 33.944126 + 8614 0 -8.74898 0 -8.74898 -7.8301697e-10 33.944126 + 8615 0 -8.74898 0 -8.74898 9.2322055e-10 33.944126 + 8616 0 -8.74898 0 -8.74898 -7.8238922e-10 33.944126 + 8617 0 -8.74898 0 -8.74898 9.2383464e-10 33.944126 + 8618 0 -8.74898 0 -8.74898 -7.8178877e-10 33.944126 + 8619 0 -8.74898 0 -8.74898 1.7781016e-09 33.944126 + 8620 0 -8.74898 0 -8.74898 2.8651794e-10 33.944126 + 8621 0 -8.74898 0 -8.74898 -1.0197959e-09 33.944126 + 8622 0 -8.74898 0 -8.74898 -8.2308341e-10 33.944126 + 8623 0 -8.74898 0 -8.74898 1.7785383e-09 33.944126 + 8624 0 -8.74898 0 -8.74898 -1.0199597e-09 33.944126 + 8625 0 -8.74898 0 -8.74898 -8.2324717e-10 33.944126 + 8626 0 -8.74898 0 -8.74898 1.7783746e-09 33.944126 + 8627 0 -8.74898 0 -8.74898 2.7283039e-10 33.944126 + 8628 0 -8.74898 0 -8.74898 -1.0195094e-09 33.944126 + 8629 0 -8.74898 0 -8.74898 -1.1743169e-10 33.944126 + 8630 0 -8.74898 0 -8.74898 -7.957629e-10 33.944126 + 8631 0 -8.74898 0 -8.74898 1.7781016e-09 33.944126 + 8632 0 -8.74898 0 -8.74898 2.7254382e-10 33.944126 + 8633 0 -8.74898 0 -8.74898 -1.1106005e-09 33.944126 + 8634 0 -8.74898 0 -8.74898 -1.1775921e-10 33.944126 + 8635 0 -8.74898 0 -8.74898 -7.9606313e-10 33.944126 + 8636 0 -8.74898 0 -8.74898 1.7764913e-09 33.944126 + 8637 0 -8.74898 0 -8.74898 -1.1686685e-09 33.944126 + 8638 0 -8.74898 0 -8.74898 1.7639091e-09 33.944126 + 8639 0 -8.74898 0 -8.74898 -3.6715554e-10 33.944126 + 8640 0 -8.74898 0 -8.74898 -3.6786516e-10 33.944126 + 8641 0 -8.74898 0 -8.74898 -1.1686958e-09 33.944126 + 8642 0 -8.74898 0 -8.74898 1.7638819e-09 33.944126 + 8643 0 -8.74898 0 -8.74898 -3.6718283e-10 33.944126 + 8644 0 -8.74898 0 -8.74898 3.3735415e-10 33.944126 + 8645 0 -8.74898 0 -8.74898 -5.6280437e-10 33.944126 + 8646 0 -8.74898 0 -8.74898 2.1094146e-10 33.944126 + 8647 0 -8.74898 0 -8.74898 -3.6800163e-10 33.944126 + 8648 0 -8.74898 0 -8.74898 2.1070947e-10 33.944126 + 8649 0 -8.74898 0 -8.74898 3.3699934e-10 33.944126 + 8650 0 -8.74898 0 -8.74898 -3.6775599e-10 33.944126 + 8651 0 -8.74898 0 -8.74898 3.3679464e-10 33.944126 + 8652 0 -8.74898 0 -8.74898 -3.681108e-10 33.944126 + 8653 0 -8.74898 0 -8.74898 3.3643983e-10 33.944126 + 8654 0 -8.74898 0 -8.74898 -5.6373234e-10 33.944126 + 8655 0 -8.74898 0 -8.74898 -1.9168212e-10 33.944126 + 8656 0 -8.74898 0 -8.74898 -1.7789905e-10 33.944126 + 8657 0 -8.74898 0 -8.74898 -1.6411597e-10 33.944126 + 8658 0 -8.74898 0 -8.74898 -7.9663628e-10 33.944126 + 8659 0 -8.74898 0 -8.74898 2.5490278e-09 33.944126 + 8660 0 -8.74898 0 -8.74898 -1.1243017e-09 33.944126 + 8661 0 -8.74898 0 -8.74898 -2.270822e-11 33.944126 + 8662 0 -8.74898 0 -8.74898 -1.8054649e-10 33.944126 + 8663 0 -8.74898 0 -8.74898 -6.5114247e-12 33.944126 + 8664 0 -8.74898 0 -8.74898 4.9790198e-12 33.944126 + 8665 0 -8.74898 0 -8.74898 4.9790198e-12 33.944126 +Loop time of 0.729027 on 4 procs for 8665 steps with 2 atoms + +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -8.74048754954826 -8.74897996145753 -8.74897996145753 + Force two-norm initial, final = 2.865454 2.7720348e-15 + Force max component initial, final = 1.6543707 1.7824284e-15 + Final line search alpha, max atom move = 1 1.7824284e-15 + Iterations, force evaluations = 8665 17297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20421 | 0.20854 | 0.21363 | 0.9 | 28.61 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19107 | 0.192 | 0.19353 | 0.2 | 26.34 +Output | 0.067404 | 0.071837 | 0.084073 | 2.6 | 9.85 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.2567 | | | 35.20 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 143.5 ave 144 max 143 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 14.5 ave 29 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 29 ave 58 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 8665 0 -8.74898 0 -8.74898 9.8078051e-11 33.944126 +Loop time of 2.501e-06 on 4 procs for 0 steps with 2 atoms + +120.0% 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 | 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 | | 2.501e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 143.5 ave 144 max 143 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 14.5 ave 29 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 29 ave 58 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37448998072876 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 16.9720627605584 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.23783620452874 A +print "Reference lattice constant 3.238 A" +Reference lattice constant 3.238 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 new file mode 100644 index 0000000000..4b8118d3a7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.33333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -37.039999 0 -37.039999 -32.742245 +Loop time of 1.31e-06 on 1 procs for 0 steps with 8 atoms + +76.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.31e-06 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 184 ave 184 max 184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 368 ave 368 max 368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988298102 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.023934748875 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.4309999999081 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 new file mode 100644 index 0000000000..e69d02e438 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.33333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -37.039999 0 -37.039999 -32.742245 +Loop time of 5.486e-06 on 4 procs for 0 steps with 8 atoms + +86.6% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.486e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 199 ave 199 max 199 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 46 ave 46 max 46 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 92 ave 92 max 92 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988298102 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.023934748875 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.4309999999081 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 new file mode 100644 index 0000000000..ce55a5d547 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 @@ -0,0 +1,10143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.43 5.43 5.43) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.84 | 4.84 | 4.84 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -37.039984 0 -37.039984 563.98821 160.10301 + 1 0 -37.039996 0 -37.039996 239.83776 160.15104 + 2 0 -37.039999 0 -37.039999 -0.016271308 160.18662 + 3 0 -37.039999 0 -37.039999 -6.9259589e-08 160.18662 + 4 0 -37.039999 0 -37.039999 -1.1280581e-10 160.18662 + 5 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 6 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 7 0 -37.039999 0 -37.039999 -7.4503225e-11 160.18662 + 8 0 -37.039999 0 -37.039999 8.0104998e-10 160.18662 + 9 0 -37.039999 0 -37.039999 -5.7309202e-10 160.18662 + 10 0 -37.039999 0 -37.039999 1.8959357e-10 160.18662 + 11 0 -37.039999 0 -37.039999 1.1066779e-09 160.18662 + 12 0 -37.039999 0 -37.039999 8.7818648e-10 160.18662 + 13 0 -37.039999 0 -37.039999 -1.5267825e-10 160.18662 + 14 0 -37.039999 0 -37.039999 -8.4092618e-10 160.18662 + 15 0 -37.039999 0 -37.039999 1.9014707e-10 160.18662 + 16 0 -37.039999 0 -37.039999 1.9074697e-10 160.18662 + 17 0 -37.039999 0 -37.039999 -1.9019753e-10 160.18662 + 18 0 -37.039999 0 -37.039999 -4.5756449e-10 160.18662 + 19 0 -37.039999 0 -37.039999 1.9176395e-10 160.18662 + 20 0 -37.039999 0 -37.039999 7.5899556e-11 160.18662 + 21 0 -37.039999 0 -37.039999 -5.3512833e-10 160.18662 + 22 0 -37.039999 0 -37.039999 -2.2832699e-10 160.18662 + 23 0 -37.039999 0 -37.039999 7.6305734e-10 160.18662 + 24 0 -37.039999 0 -37.039999 8.7754334e-10 160.18662 + 25 0 -37.039999 0 -37.039999 -2.2831546e-10 160.18662 + 26 0 -37.039999 0 -37.039999 -9.1743243e-10 160.18662 + 27 0 -37.039999 0 -37.039999 3.8413973e-11 160.18662 + 28 0 -37.039999 0 -37.039999 2.6669401e-10 160.18662 + 29 0 -37.039999 0 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-37.039999 0 -37.039999 -5.7343119e-10 160.18662 + 9930 0 -37.039999 0 -37.039999 6.4773111e-10 160.18662 + 9931 0 -37.039999 0 -37.039999 -4.9671452e-10 160.18662 + 9932 0 -37.039999 0 -37.039999 4.9540543e-10 160.18662 + 9933 0 -37.039999 0 -37.039999 4.9539697e-10 160.18662 + 9934 0 -37.039999 0 -37.039999 -3.4347236e-10 160.18662 + 9935 0 -37.039999 0 -37.039999 -3.4514128e-10 160.18662 + 9936 0 -37.039999 0 -37.039999 5.7277773e-10 160.18662 + 9937 0 -37.039999 0 -37.039999 4.5820606e-10 160.18662 + 9938 0 -37.039999 0 -37.039999 -6.4937991e-10 160.18662 + 9939 0 -37.039999 0 -37.039999 -5.3566476e-10 160.18662 + 9940 0 -37.039999 0 -37.039999 6.4855815e-10 160.18662 + 9941 0 -37.039999 0 -37.039999 -4.2145548e-10 160.18662 + 9942 0 -37.039999 0 -37.039999 -8.7784712e-10 160.18662 + 9943 0 -37.039999 0 -37.039999 1.9029583e-10 160.18662 + 9944 0 -37.039999 0 -37.039999 1.5286217e-10 160.18662 + 9945 0 -37.039999 0 -37.039999 -5.3281493e-10 160.18662 + 9946 0 -37.039999 0 -37.039999 -4.5622931e-10 160.18662 + 9947 0 -37.039999 0 -37.039999 -4.9639951e-10 160.18662 + 9948 0 -37.039999 0 -37.039999 5.3495586e-10 160.18662 + 9949 0 -37.039999 0 -37.039999 -4.9639951e-10 160.18662 + 9950 0 -37.039999 0 -37.039999 6.1072086e-10 160.18662 + 9951 0 -37.039999 0 -37.039999 -5.7291066e-10 160.18662 + 9952 0 -37.039999 0 -37.039999 6.1072086e-10 160.18662 + 9953 0 -37.039999 0 -37.039999 -5.3451734e-10 160.18662 + 9954 0 -37.039999 0 -37.039999 5.3451156e-10 160.18662 + 9955 0 -37.039999 0 -37.039999 -4.9627968e-10 160.18662 + 9956 0 -37.039999 0 -37.039999 5.3451156e-10 160.18662 + 9957 0 -37.039999 0 -37.039999 -3.4315581e-10 160.18662 + 9958 0 -37.039999 0 -37.039999 -1.1375268e-10 160.18662 + 9959 0 -37.039999 0 -37.039999 1.449475e-12 160.18662 + 9960 0 -37.039999 0 -37.039999 1.0917772e-12 160.18662 + 9961 0 -37.039999 0 -37.039999 2.3021075e-10 160.18662 + 9962 0 -37.039999 0 -37.039999 2.3010768e-10 160.18662 + 9963 0 -37.039999 0 -37.039999 -3.0558861e-10 160.18662 + 9964 0 -37.039999 0 -37.039999 6.8663486e-10 160.18662 + 9965 0 -37.039999 0 -37.039999 1.1072345e-09 160.18662 + 9966 0 -37.039999 0 -37.039999 1.1495768e-10 160.18662 + 9967 0 -37.039999 0 -37.039999 -4.9658332e-10 160.18662 + 9968 0 -37.039999 0 -37.039999 -5.3556345e-10 160.18662 + 9969 0 -37.039999 0 -37.039999 6.8708588e-10 160.18662 + 9970 0 -37.039999 0 -37.039999 -4.2084767e-10 160.18662 + 9971 0 -37.039999 0 -37.039999 -4.2063662e-10 160.18662 + 9972 0 -37.039999 0 -37.039999 2.6729497e-10 160.18662 + 9973 0 -37.039999 0 -37.039999 8.4002573e-10 160.18662 + 9974 0 -37.039999 0 -37.039999 -2.3016276e-10 160.18662 + 9975 0 -37.039999 0 -37.039999 -1.5351499e-10 160.18662 + 9976 0 -37.039999 0 -37.039999 4.9606484e-10 160.18662 + 9977 0 -37.039999 0 -37.039999 1.9180748e-10 160.18662 + 9978 0 -37.039999 0 -37.039999 -1.9144332e-10 160.18662 + 9979 0 -37.039999 0 -37.039999 -2.6701265e-10 160.18662 + 9980 0 -37.039999 0 -37.039999 4.2060264e-10 160.18662 + 9981 0 -37.039999 0 -37.039999 8.0177047e-10 160.18662 + 9982 0 -37.039999 0 -37.039999 -1.5233816e-10 160.18662 + 9983 0 -37.039999 0 -37.039999 -3.053057e-10 160.18662 + 9984 0 -37.039999 0 -37.039999 4.3389674e-13 160.18662 + 9985 0 -37.039999 0 -37.039999 7.2394514e-10 160.18662 + 9986 0 -37.039999 0 -37.039999 6.4988998e-10 160.18662 + 9987 0 -37.039999 0 -37.039999 7.6909837e-11 160.18662 + 9988 0 -37.039999 0 -37.039999 -1.1084821e-09 160.18662 + 9989 0 -37.039999 0 -37.039999 -1.224561e-09 160.18662 + 9990 0 -37.039999 0 -37.039999 4.9653808e-10 160.18662 + 9991 0 -37.039999 0 -37.039999 6.4875657e-10 160.18662 + 9992 0 -37.039999 0 -37.039999 -3.8268848e-10 160.18662 + 9993 0 -37.039999 0 -37.039999 -6.8735249e-10 160.18662 + 9994 0 -37.039999 0 -37.039999 3.6773141e-11 160.18662 + 9995 0 -37.039999 0 -37.039999 6.8755037e-10 160.18662 + 9996 0 -37.039999 0 -37.039999 5.34258e-10 160.18662 + 9997 0 -37.039999 0 -37.039999 -2.2950669e-10 160.18662 + 9998 0 -37.039999 0 -37.039999 -2.2934342e-10 160.18662 + 9999 0 -37.039999 0 -37.039999 5.349295e-10 160.18662 + 10000 0 -37.039999 0 -37.039999 4.1936348e-10 160.18662 +Loop time of 1.41021 on 1 procs for 10000 steps with 8 atoms + +97.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -37.0399844020227 -37.0399991134996 -37.0399991134996 + Force two-norm initial, final = 0.097615725 8.9871009e-14 + Force max component initial, final = 0.056358465 6.0455736e-14 + Final line search alpha, max atom move = 1 6.0455736e-14 + Iterations, force evaluations = 10000 19999 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 85.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 2.14 +Output | 0.062376 | 0.062376 | 0.062376 | 0.0 | 4.42 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.1188 | | | 8.42 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 184 ave 184 max 184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 368 ave 368 max 368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -37.039999 0 -37.039999 4.192055e-10 160.18662 +Loop time of 5.32e-07 on 1 procs for 0 steps with 8 atoms + +188.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.32e-07 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 184 ave 184 max 184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 368 ave 368 max 368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988918745 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.0233273617701 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.43094508649583 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 new file mode 100644 index 0000000000..de3c137e49 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 @@ -0,0 +1,10143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.43 5.43 5.43) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.854 | 4.854 | 4.854 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -37.039984 0 -37.039984 563.98821 160.10301 + 1 0 -37.039996 0 -37.039996 239.83776 160.15104 + 2 0 -37.039999 0 -37.039999 -0.016271308 160.18662 + 3 0 -37.039999 0 -37.039999 -6.9259589e-08 160.18662 + 4 0 -37.039999 0 -37.039999 -1.1280581e-10 160.18662 + 5 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 6 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 7 0 -37.039999 0 -37.039999 -7.4503225e-11 160.18662 + 8 0 -37.039999 0 -37.039999 8.0104998e-10 160.18662 + 9 0 -37.039999 0 -37.039999 -5.7309202e-10 160.18662 + 10 0 -37.039999 0 -37.039999 1.8959357e-10 160.18662 + 11 0 -37.039999 0 -37.039999 1.1066779e-09 160.18662 + 12 0 -37.039999 0 -37.039999 8.7818648e-10 160.18662 + 13 0 -37.039999 0 -37.039999 -1.5267825e-10 160.18662 + 14 0 -37.039999 0 -37.039999 -8.4092618e-10 160.18662 + 15 0 -37.039999 0 -37.039999 1.9014707e-10 160.18662 + 16 0 -37.039999 0 -37.039999 1.9074697e-10 160.18662 + 17 0 -37.039999 0 -37.039999 -1.9019753e-10 160.18662 + 18 0 -37.039999 0 -37.039999 -4.5756449e-10 160.18662 + 19 0 -37.039999 0 -37.039999 1.9176395e-10 160.18662 + 20 0 -37.039999 0 -37.039999 7.5899556e-11 160.18662 + 21 0 -37.039999 0 -37.039999 -5.3512833e-10 160.18662 + 22 0 -37.039999 0 -37.039999 -2.2832699e-10 160.18662 + 23 0 -37.039999 0 -37.039999 7.6305734e-10 160.18662 + 24 0 -37.039999 0 -37.039999 8.7754334e-10 160.18662 + 25 0 -37.039999 0 -37.039999 -2.2831546e-10 160.18662 + 26 0 -37.039999 0 -37.039999 -9.1743243e-10 160.18662 + 27 0 -37.039999 0 -37.039999 3.8413973e-11 160.18662 + 28 0 -37.039999 0 -37.039999 2.6669401e-10 160.18662 + 29 0 -37.039999 0 -37.039999 1.1614517e-10 160.18662 + 30 0 -37.039999 0 -37.039999 5.6716209e-13 160.18662 + 31 0 -37.039999 0 -37.039999 1.5268114e-10 160.18662 + 32 0 -37.039999 0 -37.039999 -3.4366573e-10 160.18662 + 33 0 -37.039999 0 -37.039999 -3.4358944e-10 160.18662 + 34 0 -37.039999 0 -37.039999 3.4281134e-10 160.18662 + 35 0 -37.039999 0 -37.039999 4.1941126e-10 160.18662 + 36 0 -37.039999 0 -37.039999 -4.9621484e-10 160.18662 + 37 0 -37.039999 0 -37.039999 -5.3551075e-10 160.18662 + 38 0 -37.039999 0 -37.039999 6.4910762e-10 160.18662 + 39 0 -37.039999 0 -37.039999 8.3948064e-10 160.18662 + 40 0 -37.039999 0 -37.039999 -3.8250738e-10 160.18662 + 41 0 -37.039999 0 -37.039999 -6.1163055e-10 160.18662 + 42 0 -37.039999 0 -37.039999 4.1836409e-10 160.18662 + 43 0 -37.039999 0 -37.039999 4.9659714e-10 160.18662 + 44 0 -37.039999 0 -37.039999 7.6099144e-11 160.18662 + 45 0 -37.039999 0 -37.039999 -3.8144143e-10 160.18662 + 46 0 -37.039999 0 -37.039999 -1.5182952e-10 160.18662 + 47 0 -37.039999 0 -37.039999 4.962909e-10 160.18662 + 48 0 -37.039999 0 -37.039999 6.1048003e-10 160.18662 + 49 0 -37.039999 0 -37.039999 -1.9118372e-10 160.18662 + 50 0 -37.039999 0 -37.039999 -7.6469627e-10 160.18662 + 51 0 -37.039999 0 -37.039999 3.4264137e-10 160.18662 + 52 0 -37.039999 0 -37.039999 -4.9849368e-10 160.18662 + 53 0 -37.039999 0 -37.039999 -6.8957981e-10 160.18662 + 54 0 -37.039999 0 -37.039999 5.3519843e-10 160.18662 + 55 0 -37.039999 0 -37.039999 5.344042e-10 160.18662 + 56 0 -37.039999 0 -37.039999 -4.592235e-10 160.18662 + 57 0 -37.039999 0 -37.039999 -4.592235e-10 160.18662 + 58 0 -37.039999 0 -37.039999 4.9567537e-10 160.18662 + 59 0 -37.039999 0 -37.039999 6.1080891e-10 160.18662 + 60 0 -37.039999 0 -37.039999 -3.810327e-10 160.18662 + 61 0 -37.039999 0 -37.039999 -5.3319564e-10 160.18662 + 62 0 -37.039999 0 -37.039999 6.4849268e-10 160.18662 + 63 0 -37.039999 0 -37.039999 -5.7154914e-10 160.18662 + 64 0 -37.039999 0 -37.039999 2.2787674e-10 160.18662 + 65 0 -37.039999 0 -37.039999 6.1038737e-10 160.18662 + 66 0 -37.039999 0 -37.039999 -3.7964077e-10 160.18662 + 67 0 -37.039999 0 -37.039999 -6.0973465e-10 160.18662 + 68 0 -37.039999 0 -37.039999 3.8069235e-10 160.18662 + 69 0 -37.039999 0 -37.039999 3.8273309e-10 160.18662 + 70 0 -37.039999 0 -37.039999 -1.1380811e-10 160.18662 + 71 0 -37.039999 0 -37.039999 -1.8941343e-10 160.18662 + 72 0 -37.039999 0 -37.039999 -3.0435284e-10 160.18662 + 73 0 -37.039999 0 -37.039999 -3.6221595e-11 160.18662 + 74 0 -37.039999 0 -37.039999 1.1513996e-10 160.18662 + 75 0 -37.039999 0 -37.039999 -3.6964523e-11 160.18662 + 76 0 -37.039999 0 -37.039999 1.4451651e-12 160.18662 + 77 0 -37.039999 0 -37.039999 1.5347406e-10 160.18662 + 78 0 -37.039999 0 -37.039999 8.8148564e-13 160.18662 + 79 0 -37.039999 0 -37.039999 -1.8861757e-10 160.18662 + 80 0 -37.039999 0 -37.039999 -1.127869e-10 160.18662 + 81 0 -37.039999 0 -37.039999 -3.6848478e-11 160.18662 + 82 0 -37.039999 0 -37.039999 5.324077e-13 160.18662 + 83 0 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9999 0 -37.039999 0 -37.039999 8.3908505e-10 160.18662 + 10000 0 -37.039999 0 -37.039999 -3.0599622e-10 160.18662 +Loop time of 1.03759 on 4 procs for 10000 steps with 8 atoms + +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -37.0399844020227 -37.0399991134996 -37.0399991134996 + Force two-norm initial, final = 0.097615725 8.8447233e-14 + Force max component initial, final = 0.056358465 3.2597809e-14 + Final line search alpha, max atom move = 1 3.2597809e-14 + Iterations, force evaluations = 10000 19999 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.44823 | 0.45046 | 0.45413 | 0.3 | 43.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.20218 | 0.20534 | 0.20767 | 0.4 | 19.79 +Output | 0.083459 | 0.089103 | 0.10315 | 2.7 | 8.59 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.2927 | | | 28.21 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 199 ave 199 max 199 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 46 ave 46 max 46 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 92 ave 92 max 92 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -37.039999 0 -37.039999 -2.6824491e-10 160.18662 +Loop time of 2.371e-06 on 4 procs for 0 steps with 8 atoms + +126.5% 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 | 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 | | 2.371e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 199 ave 199 max 199 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 46 ave 48 max 44 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +FullNghs: 92 ave 92 max 92 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988918745 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.0233273617701 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.43094508649583 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 new file mode 100644 index 0000000000..1888ab474f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 @@ -0,0 +1,304 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Si lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic + + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 5 0 5 0 5 +boundary p p p + +create_box 1 box +Created orthogonal box = (0 0 0) to (27.155 27.155 27.155) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155) + create_atoms CPU = 0.000 seconds + + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.4 + ghost atom cutoff = 5.4 + binsize = 2.7, bins = 11 11 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.882 | 3.882 | 3.882 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759 + 10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 2155.92194220 12.68865715 + 20 20023.93474888 -4591.08410781 1520.06153315 1492.61610264 1497.10285778 106.41609464 + 30 20023.93474888 -4591.20090599 1491.31281700 1502.41875599 1432.20332178 -220.78939631 + 40 20023.93474888 -4591.12407583 2061.65437359 2086.56902463 2156.12774891 133.73119636 + 50 20023.93474888 -4591.07086388 1998.55985680 2023.28426545 1940.19019547 -154.08048062 + 60 20023.93474888 -4591.17588927 1598.13531474 1534.49237825 1668.01401046 -30.47944201 + 70 20023.93474888 -4591.14658914 1774.80198893 1761.97777404 1785.46768303 265.88782944 + 80 20023.93474888 -4591.07344257 2005.07361554 2086.14231294 1947.20619069 -215.28622700 + 90 20023.93474888 -4591.16235879 1688.39497858 1707.61777360 1644.33608005 -164.72130224 + 100 20023.93474888 -4591.14061103 1841.94537985 1773.73213126 1872.51475381 270.59501062 + 110 20023.93474888 -4591.10220075 1929.22145308 1909.87270800 1904.88051163 -225.24314462 + 120 20023.93474888 -4591.13680660 1781.93134139 1866.38642644 1768.89564107 99.86322623 + 130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439 + 140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328 + 150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275 + 160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610 + 170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172 + 180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154 + 190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060 + 200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205 + 210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405 + 220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515 + 230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173 + 240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776 + 250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594 + 260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310 + 270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037 + 280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092 + 290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468 + 300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013 + 310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142 + 320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620 + 330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963 + 340 20023.93474888 -4591.12739037 1824.35911264 1832.04065906 1890.80248509 133.62517019 + 350 20023.93474888 -4591.12837932 1846.72083448 1835.30033595 1798.95928707 4.24639304 + 360 20023.93474888 -4591.13622705 1815.71663299 1841.77777220 1827.49780217 -143.29464941 + 370 20023.93474888 -4591.11509215 1875.67484263 1827.27976696 1896.21161847 45.76662873 + 380 20023.93474888 -4591.13911382 1797.59606691 1812.24811799 1794.04473228 -41.59509792 + 390 20023.93474888 -4591.13044234 1898.76664850 1956.19730294 1860.25003173 50.92492249 + 400 20023.93474888 -4591.11980093 1844.92592342 1784.40892834 1906.40469373 43.28606683 + 410 20023.93474888 -4591.13203164 1712.71494613 1814.06280558 1635.86741674 -103.93631537 + 420 20023.93474888 -4591.13931019 1733.36385225 1744.49160982 1807.86989588 133.74823990 + 430 20023.93474888 -4591.11091920 1949.42231060 1909.20892751 1975.13043695 -14.29575994 + 440 20023.93474888 -4591.13618833 1864.59807598 1877.62852076 1843.27438001 -89.29004851 + 450 20023.93474888 -4591.14065042 1792.33232906 1768.15519821 1791.97620416 -5.46931032 + 460 20023.93474888 -4591.11500763 1855.81887789 1911.02702117 1854.11481264 -11.65879123 + 470 20023.93474888 -4591.12641341 1766.54892333 1681.66409644 1790.72946629 -16.19300593 + 480 20023.93474888 -4591.14320376 1784.94640413 1837.12258760 1829.45130428 -24.58372083 + 490 20023.93474888 -4591.12275909 1917.84426215 1874.02051396 1823.93473736 -53.21102808 + 500 20023.93474888 -4591.11536593 1947.65004536 1984.00927202 1955.20583715 170.72348231 + 510 20023.93474888 -4591.14946014 1646.92190921 1637.16721605 1721.95260390 0.75910182 + 520 20023.93474888 -4591.11878765 1731.94108930 1743.76148438 1765.97663216 -57.64792042 + 530 20023.93474888 -4591.12058050 1866.85423508 1909.03069117 1803.97339119 16.08917224 + 540 20023.93474888 -4591.14440078 1899.09055097 1869.45536614 1955.63982682 -24.32088390 + 550 20023.93474888 -4591.12281013 1852.60179253 1888.89598923 1828.87997557 33.36368633 + 560 20023.93474888 -4591.12596918 1774.97474435 1755.08558684 1723.01020118 87.23634641 + 570 20023.93474888 -4591.13304645 1873.49764770 1893.06123674 1876.90953167 -195.18190912 + 580 20023.93474888 -4591.13041940 1893.40369832 1948.39675218 1946.70465437 29.22769962 + 590 20023.93474888 -4591.12628365 1825.99871929 1778.59925204 1799.29497744 3.08469865 + 600 20023.93474888 -4591.12623199 1711.14291256 1726.06334645 1756.56328186 20.17045328 + 610 20023.93474888 -4591.13575822 1762.74383759 1696.53579466 1742.16989186 137.99551512 + 620 20023.93474888 -4591.11748177 1915.62953629 1922.50709681 1889.71048322 -151.19246541 + 630 20023.93474888 -4591.13946145 1831.51838075 1853.88531957 1944.94176350 -78.29498078 + 640 20023.93474888 -4591.12580524 1823.82318701 1846.02546609 1743.64065792 65.64051216 + 650 20023.93474888 -4591.11948676 1873.78285550 1775.89089801 1906.72223535 -139.90734745 + 660 20023.93474888 -4591.14305191 1839.42659647 1933.10913722 1792.91114197 95.22053922 + 670 20023.93474888 -4591.12366236 1774.96754052 1789.81121744 1723.60115478 55.42770410 + 680 20023.93474888 -4591.12112515 1741.65490764 1742.36094980 1800.06072377 -192.49818667 + 690 20023.93474888 -4591.13668764 1895.42242504 1903.97215886 1897.27680319 147.64765468 + 700 20023.93474888 -4591.13154232 1907.73595360 1909.70840176 1899.59355684 -41.88693465 + 710 20023.93474888 -4591.12123644 1787.17165151 1846.04442558 1856.62285015 14.61013131 + 720 20023.93474888 -4591.12912228 1773.50711774 1711.48986545 1678.98894392 99.13962644 + 730 20023.93474888 -4591.13943426 1877.91861157 1809.62732738 1952.21169623 -179.48456876 + 740 20023.93474888 -4591.11922024 1847.48164813 1916.28361817 1760.80492531 -43.61964522 + 750 20023.93474888 -4591.12596610 1728.48429245 1815.68288594 1697.85161513 55.12427062 + 760 20023.93474888 -4591.14243576 1796.32698641 1612.95116168 1889.48842714 -56.19243304 + 770 20023.93474888 -4591.11566749 1950.43433206 2057.36511752 1888.45827111 128.97571878 + 780 20023.93474888 -4591.13794531 1856.08214494 1774.55616742 1998.19458473 -130.30085155 + 790 20023.93474888 -4591.12484960 1705.79355619 1781.11561557 1610.09362743 6.08209071 + 800 20023.93474888 -4591.13248423 1653.85467554 1641.87803368 1645.29795462 53.02769875 + 810 20023.93474888 -4591.12053801 1850.72927101 1853.81007899 1934.33578436 -11.41348471 + 820 20023.93474888 -4591.13568633 2005.01327886 2023.65736202 1948.64345022 -22.95511661 + 830 20023.93474888 -4591.13348945 1940.46273386 1921.41281592 1947.71907957 -14.69201391 + 840 20023.93474888 -4591.11607962 1815.62995416 1907.12718388 1802.10585446 -143.02255465 + 850 20023.93474888 -4591.14111076 1700.83719470 1651.77649527 1634.11260381 100.81708093 + 860 20023.93474888 -4591.12299798 1784.63349939 1801.31186313 1877.00630923 -28.97604911 + 870 20023.93474888 -4591.12551010 1837.85662130 1761.53486861 1840.30471001 -52.75496595 + 880 20023.93474888 -4591.13571795 1820.08693693 1877.16684816 1867.96423182 86.61080127 + 890 20023.93474888 -4591.12866291 1826.87796103 1839.08169130 1817.17394238 -134.01673514 + 900 20023.93474888 -4591.12028235 1746.32172050 1741.62288887 1761.74467257 152.25484122 + 910 20023.93474888 -4591.14179606 1761.97332567 1830.92751090 1713.93524698 -9.10599600 + 920 20023.93474888 -4591.12106188 1914.68900864 1818.03927415 1943.64134070 -147.61072264 + 930 20023.93474888 -4591.12848096 1926.62340190 1986.31823801 1928.48168675 91.05693225 + 940 20023.93474888 -4591.13069876 1761.33037533 1672.68740184 1752.00036085 -89.58641136 + 950 20023.93474888 -4591.13173687 1805.68203857 1904.16936367 1803.40809345 66.24135736 + 960 20023.93474888 -4591.11991153 1917.48459209 1923.72305582 1935.83439145 87.27226176 + 970 20023.93474888 -4591.13868359 1847.33106721 1840.24455972 1893.06308349 -129.01573111 + 980 20023.93474888 -4591.13181295 1727.55316411 1738.87912907 1668.27059033 59.44259326 + 990 20023.93474888 -4591.11625584 1786.71812091 1715.85427725 1854.96328384 126.73228092 + 1000 20023.93474888 -4591.13934315 1826.70687382 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1900.26741848 1977.75347876 1822.20529111 -155.07728288 + 1120 20023.93474888 -4591.13385646 1846.80363719 1808.16104869 1966.17497644 225.10841939 + 1130 20023.93474888 -4591.13677038 1841.68639992 1848.15406996 1742.05105373 -236.03870840 + 1140 20023.93474888 -4591.11917782 1698.85212076 1683.67420262 1769.66448366 -17.01311110 + 1150 20023.93474888 -4591.12452665 1784.18127764 1793.37702282 1832.40349926 223.51415711 + 1160 20023.93474888 -4591.14073576 1851.04085412 1886.26603210 1747.67661478 -243.41304842 + 1170 20023.93474888 -4591.12852378 1864.81370801 1815.62177095 1968.34473464 56.20720441 + 1180 20023.93474888 -4591.11147236 1764.74624859 1757.71396067 1739.81644521 145.86370499 + 1190 20023.93474888 -4591.14727099 1743.23431143 1756.61309537 1783.17306740 -228.37177614 + 1200 20023.93474888 -4591.12826190 1966.84129537 1984.72539337 1881.61224992 250.19286662 + 1210 20023.93474888 -4591.12135178 1991.65207643 1967.17238770 2032.30298146 -170.69659769 + 1220 20023.93474888 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20023.93474888 -4591.12298907 1836.66913522 1799.70130374 1793.68254013 -61.75151998 + 1340 20023.93474888 -4591.12490141 1777.80141168 1795.27706143 1895.24485296 166.42735417 + 1350 20023.93474888 -4591.12378570 1791.10623391 1818.30852833 1798.44218549 -226.55174357 + 1360 20023.93474888 -4591.14595156 1831.57041599 1836.41493856 1803.22092404 47.63921757 + 1370 20023.93474888 -4591.12178926 1874.48627007 1830.97360382 1875.01454925 24.21227347 + 1380 20023.93474888 -4591.11951398 1796.21540344 1815.96845897 1814.42525184 -116.20769836 + 1390 20023.93474888 -4591.14872688 1781.31452347 1832.31081575 1656.75621082 188.41394605 + 1400 20023.93474888 -4591.11780318 1969.45961602 1942.83749662 2052.95436774 -155.30340466 + 1410 20023.93474888 -4591.13042094 1805.38744778 1812.16090834 1841.18785723 -135.61134425 + 1420 20023.93474888 -4591.13286369 1739.68760936 1659.96693548 1707.24203303 110.27513123 + 1430 20023.93474888 -4591.13198735 1747.53328395 1806.76726000 1784.09093686 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2129.50862093 1891.59140452 -174.84268771 + 1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826 + 1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220 + 1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930 + 1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846 + 1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367 + 1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280 + 1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196 + 1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918 + 1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288 + 1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667 + 1760 20023.93474888 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20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592395 + 1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723 + 1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581 + 1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215 + 1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764 + 1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183 + 1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069 + 1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649 + 1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558 + 1960 20023.93474888 -4591.10959346 1829.95888178 1759.19881131 1818.96147638 140.43862743 + 1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705 + 1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582 + 1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137 + 2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322 +Loop time of 14.4074 on 1 procs for 2000 steps with 1000 atoms + +Performance: 23.988 ns/day, 1.001 hours/ns, 138.817 timesteps/s, 138.817 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.354 | 14.354 | 14.354 | 0.0 | 99.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.12 +Output | 0.0050332 | 0.0050332 | 0.0050332 | 0.0 | 0.03 +Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.15 +Other | | 0.009614 | | | 0.07 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1470 ave 1470 max 1470 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14000 ave 14000 max 14000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 28000 ave 28000 max 28000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28000 +Ave neighs/atom = 28 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 new file mode 100644 index 0000000000..0b38bb676e --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 @@ -0,0 +1,304 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Si lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic + + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 5 0 5 0 5 +boundary p p p + +create_box 1 box +Created orthogonal box = (0 0 0) to (27.155 27.155 27.155) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155) + create_atoms CPU = 0.000 seconds + + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.4 + ghost atom cutoff = 5.4 + binsize = 2.7, bins = 11 11 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.844 | 3.844 | 3.844 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759 + 10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 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1768.89564107 99.86322623 + 130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439 + 140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328 + 150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275 + 160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610 + 170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172 + 180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154 + 190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060 + 200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205 + 210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405 + 220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515 + 230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173 + 240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776 + 250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594 + 260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310 + 270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037 + 280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092 + 290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468 + 300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013 + 310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142 + 320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620 + 330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963 + 340 20023.93474888 -4591.12739037 1824.35911264 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20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592396 + 1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723 + 1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581 + 1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215 + 1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764 + 1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183 + 1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069 + 1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649 + 1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558 + 1960 20023.93474888 -4591.10959346 1829.95888177 1759.19881131 1818.96147637 140.43862743 + 1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705 + 1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582 + 1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137 + 2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322 +Loop time of 3.74224 on 4 procs for 2000 steps with 1000 atoms + +Performance: 92.351 ns/day, 0.260 hours/ns, 534.439 timesteps/s, 534.439 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6818 | 3.6824 | 3.683 | 0.0 | 98.40 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.035276 | 0.035759 | 0.036375 | 0.2 | 0.96 +Output | 0.0048602 | 0.0051628 | 0.0059413 | 0.6 | 0.14 +Modify | 0.00711 | 0.00726 | 0.0074246 | 0.1 | 0.19 +Other | | 0.01162 | | | 0.31 + +Nlocal: 250 ave 250 max 250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 733 ave 733 max 733 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 3500 ave 3500 max 3500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 7000 ave 7000 max 7000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28000 +Ave neighs/atom = 28 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 new file mode 100644 index 0000000000..96e9d34066 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147 +Lattice spacing in x,y,z = 4.147 4.147 4.147 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147 4.147 4.147) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -17.15065 0 -17.15065 -53071.74 +Loop time of 1.463e-06 on 1 procs for 0 steps with 4 atoms + +136.7% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.463e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 216 ave 216 max 216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28766254199965 eV/atom +print "Reference cohesive energy: -4.288 eV/atom" +Reference cohesive energy: -4.288 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.82962113075 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.14699999941014 A +print "Reference lattice constant 4.147 A" +Reference lattice constant 4.147 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 new file mode 100644 index 0000000000..cc7d68f71d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147 +Lattice spacing in x,y,z = 4.147 4.147 4.147 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147 4.147 4.147) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -17.15065 0 -17.15065 -53071.74 +Loop time of 3.73975e-06 on 4 procs for 0 steps with 4 atoms + +86.9% 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 | 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 | | 3.74e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 287 ave 287 max 287 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 27 ave 27 max 27 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 54 ave 54 max 54 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28766254199965 eV/atom +print "Reference cohesive energy: -4.288 eV/atom" +Reference cohesive energy: -4.288 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.82962113075 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.14699999941014 A +print "Reference lattice constant 4.147 A" +Reference lattice constant 4.147 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 new file mode 100644 index 0000000000..5935017d22 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 @@ -0,0 +1,563 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.309793856093661 +Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -14.885032 0 -14.885032 -693238.94 80.051503 + 1 0 -14.895414 0 -14.895414 -692151.97 80.02749 + 2 0 -14.905777 0 -14.905777 -691061.83 80.003482 + 3 0 -14.916122 0 -14.916122 -689968.51 79.979479 + 4 0 -14.926449 0 -14.926449 -688872.02 79.95548 + 5 0 -14.936757 0 -14.936757 -687772.36 79.931486 + 6 0 -14.947047 0 -14.947047 -686669.52 79.907497 + 7 0 -14.957318 0 -14.957318 -685563.5 79.883513 + 8 0 -14.96757 0 -14.96757 -684454.31 79.859534 + 9 0 -14.977804 0 -14.977804 -683341.94 79.835559 + 10 0 -14.988019 0 -14.988019 -682226.39 79.811589 + 11 0 -14.998215 0 -14.998215 -681107.66 79.787624 + 12 0 -15.008393 0 -15.008393 -679985.75 79.763664 + 13 0 -15.018551 0 -15.018551 -678860.66 79.739708 + 14 0 -15.028691 0 -15.028691 -677732.39 79.715758 + 15 0 -15.038812 0 -15.038812 -676600.93 79.691812 + 16 0 -15.048914 0 -15.048914 -675466.29 79.667871 + 17 0 -15.058997 0 -15.058997 -674328.46 79.643934 + 18 0 -15.06906 0 -15.06906 -673187.45 79.620003 + 19 0 -15.079105 0 -15.079105 -672043.25 79.596076 + 20 0 -15.089131 0 -15.089131 -670895.86 79.572154 + 21 0 -15.099137 0 -15.099137 -669745.28 79.548237 + 22 0 -15.109125 0 -15.109125 -668591.52 79.524325 + 23 0 -15.119093 0 -15.119093 -667434.56 79.500418 + 24 0 -15.129041 0 -15.129041 -666274.42 79.476515 + 25 0 -15.138971 0 -15.138971 -665111.08 79.452617 + 26 0 -15.148881 0 -15.148881 -663944.55 79.428724 + 27 0 -15.158771 0 -15.158771 -662774.82 79.404835 + 28 0 -15.168643 0 -15.168643 -661601.9 79.380952 + 29 0 -15.178494 0 -15.178494 -660425.79 79.357073 + 30 0 -15.188327 0 -15.188327 -659246.47 79.333199 + 31 0 -15.198139 0 -15.198139 -658063.97 79.30933 + 32 0 -15.207932 0 -15.207932 -656878.26 79.285466 + 33 0 -15.217706 0 -15.217706 -655689.36 79.261606 + 34 0 -15.227459 0 -15.227459 -654497.25 79.237751 + 35 0 -15.237193 0 -15.237193 -653301.95 79.213901 + 36 0 -15.246907 0 -15.246907 -652103.44 79.190056 + 37 0 -15.256602 0 -15.256602 -650901.73 79.166215 + 38 0 -15.266276 0 -15.266276 -649696.82 79.14238 + 39 0 -15.275931 0 -15.275931 -648488.71 79.118549 + 40 0 -15.285566 0 -15.285566 -647277.39 79.094723 + 41 0 -15.295181 0 -15.295181 -646062.87 79.070901 + 42 0 -15.304775 0 -15.304775 -644845.14 79.047085 + 43 0 -15.31435 0 -15.31435 -643624.2 79.023273 + 44 0 -15.323905 0 -15.323905 -642400.06 78.999466 + 45 0 -15.333439 0 -15.333439 -641172.71 78.975664 + 46 0 -15.342953 0 -15.342953 -639942.14 78.951867 + 47 0 -15.352447 0 -15.352447 -638708.37 78.928074 + 48 0 -15.361921 0 -15.361921 -637471.39 78.904286 + 49 0 -15.371375 0 -15.371375 -636231.2 78.880503 + 50 0 -15.380808 0 -15.380808 -634987.79 78.856725 + 51 0 -15.390221 0 -15.390221 -633741.17 78.832951 + 52 0 -15.399613 0 -15.399613 -632491.34 78.809183 + 53 0 -15.408985 0 -15.408985 -631238.3 78.785419 + 54 0 -15.418337 0 -15.418337 -629982.03 78.761659 + 55 0 -15.427668 0 -15.427668 -628722.56 78.737905 + 56 0 -15.436978 0 -15.436978 -627459.86 78.714155 + 57 0 -15.446268 0 -15.446268 -626193.95 78.690411 + 58 0 -15.455537 0 -15.455537 -624924.82 78.666671 + 59 0 -15.464786 0 -15.464786 -623652.47 78.642935 + 60 0 -15.474014 0 -15.474014 -622376.9 78.619205 + 61 0 -15.483221 0 -15.483221 -621098.11 78.595479 + 62 0 -15.492407 0 -15.492407 -619816.1 78.571758 + 63 0 -15.501572 0 -15.501572 -618530.86 78.548042 + 64 0 -15.510716 0 -15.510716 -617242.41 78.52433 + 65 0 -15.51984 0 -15.51984 -615950.73 78.500624 + 66 0 -15.528942 0 -15.528942 -614655.82 78.476922 + 67 0 -15.538024 0 -15.538024 -613357.7 78.453225 + 68 0 -15.547084 0 -15.547084 -612056.34 78.429532 + 69 0 -15.556124 0 -15.556124 -610751.76 78.405845 + 70 0 -15.565142 0 -15.565142 -609443.95 78.382162 + 71 0 -15.574139 0 -15.574139 -608132.92 78.358484 + 72 0 -15.583115 0 -15.583115 -606818.65 78.334811 + 73 0 -15.59207 0 -15.59207 -605501.16 78.311142 + 74 0 -15.601003 0 -15.601003 -604180.44 78.287479 + 75 0 -15.609915 0 -15.609915 -602856.49 78.26382 + 76 0 -15.618806 0 -15.618806 -601529.3 78.240165 + 77 0 -15.627675 0 -15.627675 -600198.88 78.216516 + 78 0 -15.636523 0 -15.636523 -598865.24 78.192871 + 79 0 -15.645349 0 -15.645349 -597528.35 78.169231 + 80 0 -15.654154 0 -15.654154 -596188.24 78.145596 + 81 0 -15.662937 0 -15.662937 -594844.89 78.121966 + 82 0 -15.671699 0 -15.671699 -593498.3 78.09834 + 83 0 -15.680439 0 -15.680439 -592148.48 78.07472 + 84 0 -15.689157 0 -15.689157 -590795.42 78.051103 + 85 0 -15.697854 0 -15.697854 -589439.12 78.027492 + 86 0 -15.706528 0 -15.706528 -588079.59 78.003886 + 87 0 -15.715181 0 -15.715181 -586716.81 77.980284 + 88 0 -15.723812 0 -15.723812 -585350.8 77.956687 + 89 0 -15.732422 0 -15.732422 -583981.55 77.933095 + 90 0 -15.741009 0 -15.741009 -582609.05 77.909507 + 91 0 -15.749575 0 -15.749575 -581233.32 77.885924 + 92 0 -15.758118 0 -15.758118 -579854.34 77.862346 + 93 0 -15.766639 0 -15.766639 -578472.13 77.838773 + 94 0 -15.775139 0 -15.775139 -577086.66 77.815205 + 95 0 -15.783616 0 -15.783616 -575697.96 77.791641 + 96 0 -15.792071 0 -15.792071 -574306.01 77.768082 + 97 0 -15.800504 0 -15.800504 -572910.81 77.744528 + 98 0 -15.808914 0 -15.808914 -571512.37 77.720978 + 99 0 -15.817303 0 -15.817303 -570110.68 77.697434 + 100 0 -15.825669 0 -15.825669 -568705.75 77.673894 + 101 0 -15.834012 0 -15.834012 -567297.57 77.650359 + 102 0 -15.842334 0 -15.842334 -565886.14 77.626828 + 103 0 -15.850632 0 -15.850632 -564471.46 77.603303 + 104 0 -15.858909 0 -15.858909 -563053.53 77.579782 + 105 0 -15.867163 0 -15.867163 -561632.35 77.556266 + 106 0 -15.875394 0 -15.875394 -560207.92 77.532754 + 107 0 -15.883603 0 -15.883603 -558780.24 77.509247 + 108 0 -15.891789 0 -15.891789 -557349.31 77.485746 + 109 0 -15.899952 0 -15.899952 -555915.12 77.462248 + 110 0 -15.908093 0 -15.908093 -554477.69 77.438756 + 111 0 -15.916211 0 -15.916211 -553036.99 77.415268 + 112 0 -15.924306 0 -15.924306 -551593.05 77.391785 + 113 0 -15.932379 0 -15.932379 -550145.85 77.368307 + 114 0 -15.940428 0 -15.940428 -548695.39 77.344834 + 115 0 -15.948455 0 -15.948455 -547241.68 77.321365 + 116 0 -15.956458 0 -15.956458 -545784.72 77.297901 + 117 0 -15.964439 0 -15.964439 -544324.49 77.274442 + 118 0 -15.972397 0 -15.972397 -542861.01 77.250988 + 119 0 -15.980332 0 -15.980332 -541394.27 77.227538 + 120 0 -15.988243 0 -15.988243 -539924.27 77.204093 + 121 0 -15.996132 0 -15.996132 -538451.02 77.180653 + 122 0 -16.003997 0 -16.003997 -536974.5 77.157218 + 123 0 -16.011839 0 -16.011839 -535494.73 77.133787 + 124 0 -16.019658 0 -16.019658 -534011.69 77.110361 + 125 0 -16.027453 0 -16.027453 -532525.4 77.08694 + 126 0 -16.035225 0 -16.035225 -531035.84 77.063523 + 127 0 -16.042974 0 -16.042974 -529543.02 77.040112 + 128 0 -16.0507 0 -16.0507 -528046.94 77.016705 + 129 0 -16.058402 0 -16.058402 -526547.6 76.993303 + 130 0 -16.06608 0 -16.06608 -525044.99 76.969905 + 131 0 -16.073735 0 -16.073735 -523539.12 76.946512 + 132 0 -16.081366 0 -16.081366 -522029.98 76.923124 + 133 0 -16.088974 0 -16.088974 -520517.58 76.899741 + 134 0 -16.096559 0 -16.096559 -519001.91 76.876363 + 135 0 -16.104119 0 -16.104119 -517482.98 76.852989 + 136 0 -16.111656 0 -16.111656 -515960.78 76.82962 + 137 0 -16.119169 0 -16.119169 -514435.32 76.806255 + 138 0 -16.126658 0 -16.126658 -512906.59 76.782896 + 139 0 -16.134124 0 -16.134124 -511374.59 76.759541 + 140 0 -16.141565 0 -16.141565 -509839.32 76.736191 + 141 0 -16.148983 0 -16.148983 -508300.78 76.712846 + 142 0 -16.156377 0 -16.156377 -506758.97 76.689505 + 143 0 -16.163746 0 -16.163746 -505213.89 76.666169 + 144 0 -16.171092 0 -16.171092 -503665.55 76.642838 + 145 0 -16.178414 0 -16.178414 -502113.93 76.619512 + 146 0 -16.185711 0 -16.185711 -500559.04 76.59619 + 147 0 -16.192985 0 -16.192985 -499000.88 76.572873 + 148 0 -16.200234 0 -16.200234 -497439.44 76.549561 + 149 0 -16.207459 0 -16.207459 -495874.74 76.526253 + 150 0 -16.21466 0 -16.21466 -494306.76 76.50295 + 151 0 -16.221837 0 -16.221837 -492735.51 76.479652 + 152 0 -16.228989 0 -16.228989 -491160.98 76.456359 + 153 0 -16.236117 0 -16.236117 -489583.18 76.433071 + 154 0 -16.24322 0 -16.24322 -488002.1 76.409787 + 155 0 -16.250299 0 -16.250299 -486417.75 76.386508 + 156 0 -16.257354 0 -16.257354 -484830.12 76.363233 + 157 0 -16.264384 0 -16.264384 -483239.22 76.339964 + 158 0 -16.271389 0 -16.271389 -481645.03 76.316699 + 159 0 -16.27837 0 -16.27837 -480047.58 76.293438 + 160 0 -16.285326 0 -16.285326 -478446.84 76.270183 + 161 0 -16.292258 0 -16.292258 -476842.83 76.246932 + 162 0 -16.299165 0 -16.299165 -475235.53 76.223686 + 163 0 -16.306047 0 -16.306047 -473624.96 76.200445 + 164 0 -16.312904 0 -16.312904 -472011.11 76.177208 + 165 0 -16.319737 0 -16.319737 -470393.98 76.153977 + 166 0 -16.326544 0 -16.326544 -468773.57 76.130749 + 167 0 -16.333327 0 -16.333327 -467149.88 76.107527 + 168 0 -16.340085 0 -16.340085 -465522.91 76.084309 + 169 0 -16.346818 0 -16.346818 -463892.66 76.061096 + 170 0 -16.353526 0 -16.353526 -462259.12 76.037888 + 171 0 -16.360208 0 -16.360208 -460622.31 76.014685 + 172 0 -16.366866 0 -16.366866 -458982.21 75.991486 + 173 0 -16.373499 0 -16.373499 -457338.83 75.968292 + 174 0 -16.380106 0 -16.380106 -455692.16 75.945102 + 175 0 -16.386688 0 -16.386688 -454042.21 75.921918 + 176 0 -16.393245 0 -16.393245 -452388.98 75.898738 + 177 0 -16.399777 0 -16.399777 -450732.46 75.875563 + 178 0 -16.406284 0 -16.406284 -449072.66 75.852392 + 179 0 -16.412765 0 -16.412765 -447409.57 75.829227 + 180 0 -16.41922 0 -16.41922 -445743.2 75.806066 + 181 0 -16.425651 0 -16.425651 -444073.54 75.782909 + 182 0 -16.432056 0 -16.432056 -442400.6 75.759758 + 183 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-17.124205 0 -17.124205 -106789.85 71.847435 + 355 0 -17.125678 0 -17.125678 -104562.52 71.825092 + 356 0 -17.127121 0 -17.127121 -102331.99 71.802753 + 357 0 -17.128531 0 -17.128531 -100098.26 71.78042 + 358 0 -17.129911 0 -17.129911 -97861.318 71.758091 + 359 0 -17.131259 0 -17.131259 -95621.179 71.735766 + 360 0 -17.132575 0 -17.132575 -93377.837 71.713446 + 361 0 -17.13386 0 -17.13386 -91131.293 71.691131 + 362 0 -17.135114 0 -17.135114 -88881.547 71.668821 + 363 0 -17.136335 0 -17.136335 -86628.599 71.646515 + 364 0 -17.137526 0 -17.137526 -84372.449 71.624214 + 365 0 -17.138684 0 -17.138684 -82113.098 71.601917 + 366 0 -17.139811 0 -17.139811 -79850.545 71.579625 + 367 0 -17.140906 0 -17.140906 -77584.79 71.557338 + 368 0 -17.141969 0 -17.141969 -75315.834 71.535055 + 369 0 -17.143 0 -17.143 -73043.677 71.512777 + 370 0 -17.144 0 -17.144 -70768.319 71.490503 + 371 0 -17.144968 0 -17.144968 -68489.76 71.468234 + 372 0 -17.145904 0 -17.145904 -66208 71.44597 + 373 0 -17.146808 0 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-17.157878 -19900.891 71.001656 + 393 0 -17.158137 0 -17.158137 -17551.954 70.979488 + 394 0 -17.158363 0 -17.158363 -15199.82 70.957326 + 395 0 -17.158557 0 -17.158557 -12844.489 70.935168 + 396 0 -17.158719 0 -17.158719 -10485.962 70.913014 + 397 0 -17.158847 0 -17.158847 -8124.2386 70.890866 + 398 0 -17.158943 0 -17.158943 -5759.3193 70.868722 + 399 0 -17.159006 0 -17.159006 -3391.2043 70.846582 + 400 0 -17.159037 0 -17.159037 -1019.8937 70.824447 + 401 0 -17.15904 0 -17.15904 -0.27024801 70.81494 + 402 0 -17.15904 0 -17.15904 -1.5603989e-05 70.814937 + 403 0 -17.15904 0 -17.15904 3.4008317e-09 70.814937 + 404 0 -17.15904 0 -17.15904 3.2564181e-09 70.814937 + 405 0 -17.15904 0 -17.15904 2.3373282e-09 70.814937 + 406 0 -17.15904 0 -17.15904 -9.4785189e-10 70.814937 + 407 0 -17.15904 0 -17.15904 -1.238317e-10 70.814937 + 408 0 -17.15904 0 -17.15904 -1.6373305e-10 70.814937 + 409 0 -17.15904 0 -17.15904 9.4335021e-11 70.814937 + 410 0 -17.15904 0 -17.15904 -4.6124262e-10 70.814937 + 411 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937 + 412 0 -17.15904 0 -17.15904 -1.3077808e-09 70.814937 + 413 0 -17.15904 0 -17.15904 -2.0897946e-09 70.814937 + 414 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937 + 415 0 -17.15904 0 -17.15904 -1.5433105e-09 70.814937 + 416 0 -17.15904 0 -17.15904 -2.0629924e-09 70.814937 + 417 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937 + 418 0 -17.15904 0 -17.15904 -1.8838344e-09 70.814937 + 419 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937 + 420 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937 +Loop time of 0.0241749 on 1 procs for 420 steps with 4 atoms + +95.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -14.8850317162759 -17.1590398301299 -17.1590398301299 + Force two-norm initial, final = 59.993295 1.0284199e-14 + Force max component initial, final = 34.637145 6.9392045e-15 + Final line search alpha, max atom move = 0.5 3.4696022e-15 + Iterations, force evaluations = 420 440 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.018593 | 0.018593 | 0.018593 | 0.0 | 76.91 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00049936 | 0.00049936 | 0.00049936 | 0.0 | 2.07 +Output | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 11.17 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.002382 | | | 9.85 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 168 ave 168 max 168 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 216 ave 216 max 216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 420 0 -17.15904 0 -17.15904 3.8874134e-10 70.814937 +Loop time of 1.22e-06 on 1 procs for 0 steps with 4 atoms + +163.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.22e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 216 ave 216 max 216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28975995753248 eV/atom +print "Reference cohesive energy: -4.289 eV/atom" +Reference cohesive energy: -4.289 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.7037343507869 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.13721691666803 A +print "Reference lattice constant 4.137 A" +Reference lattice constant 4.137 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 new file mode 100644 index 0000000000..1c3e31302a --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 @@ -0,0 +1,10143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.309793856093661 +Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.854 | 4.854 | 4.854 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -14.885032 0 -14.885032 -693238.94 80.051503 + 1 0 -14.895414 0 -14.895414 -692151.97 80.02749 + 2 0 -14.905777 0 -14.905777 -691061.83 80.003482 + 3 0 -14.916122 0 -14.916122 -689968.51 79.979479 + 4 0 -14.926449 0 -14.926449 -688872.02 79.95548 + 5 0 -14.936757 0 -14.936757 -687772.36 79.931486 + 6 0 -14.947047 0 -14.947047 -686669.52 79.907497 + 7 0 -14.957318 0 -14.957318 -685563.5 79.883513 + 8 0 -14.96757 0 -14.96757 -684454.31 79.859534 + 9 0 -14.977804 0 -14.977804 -683341.94 79.835559 + 10 0 -14.988019 0 -14.988019 -682226.39 79.811589 + 11 0 -14.998215 0 -14.998215 -681107.66 79.787624 + 12 0 -15.008393 0 -15.008393 -679985.75 79.763664 + 13 0 -15.018551 0 -15.018551 -678860.66 79.739708 + 14 0 -15.028691 0 -15.028691 -677732.39 79.715758 + 15 0 -15.038812 0 -15.038812 -676600.93 79.691812 + 16 0 -15.048914 0 -15.048914 -675466.29 79.667871 + 17 0 -15.058997 0 -15.058997 -674328.46 79.643934 + 18 0 -15.06906 0 -15.06906 -673187.45 79.620003 + 19 0 -15.079105 0 -15.079105 -672043.25 79.596076 + 20 0 -15.089131 0 -15.089131 -670895.86 79.572154 + 21 0 -15.099137 0 -15.099137 -669745.28 79.548237 + 22 0 -15.109125 0 -15.109125 -668591.52 79.524325 + 23 0 -15.119093 0 -15.119093 -667434.56 79.500418 + 24 0 -15.129041 0 -15.129041 -666274.42 79.476515 + 25 0 -15.138971 0 -15.138971 -665111.08 79.452617 + 26 0 -15.148881 0 -15.148881 -663944.55 79.428724 + 27 0 -15.158771 0 -15.158771 -662774.82 79.404835 + 28 0 -15.168643 0 -15.168643 -661601.9 79.380952 + 29 0 -15.178494 0 -15.178494 -660425.79 79.357073 + 30 0 -15.188327 0 -15.188327 -659246.47 79.333199 + 31 0 -15.198139 0 -15.198139 -658063.97 79.30933 + 32 0 -15.207932 0 -15.207932 -656878.26 79.285466 + 33 0 -15.217706 0 -15.217706 -655689.36 79.261606 + 34 0 -15.227459 0 -15.227459 -654497.25 79.237751 + 35 0 -15.237193 0 -15.237193 -653301.95 79.213901 + 36 0 -15.246907 0 -15.246907 -652103.44 79.190056 + 37 0 -15.256602 0 -15.256602 -650901.73 79.166215 + 38 0 -15.266276 0 -15.266276 -649696.82 79.14238 + 39 0 -15.275931 0 -15.275931 -648488.71 79.118549 + 40 0 -15.285566 0 -15.285566 -647277.39 79.094723 + 41 0 -15.295181 0 -15.295181 -646062.87 79.070901 + 42 0 -15.304775 0 -15.304775 -644845.14 79.047085 + 43 0 -15.31435 0 -15.31435 -643624.2 79.023273 + 44 0 -15.323905 0 -15.323905 -642400.06 78.999466 + 45 0 -15.333439 0 -15.333439 -641172.71 78.975664 + 46 0 -15.342953 0 -15.342953 -639942.14 78.951867 + 47 0 -15.352447 0 -15.352447 -638708.37 78.928074 + 48 0 -15.361921 0 -15.361921 -637471.39 78.904286 + 49 0 -15.371375 0 -15.371375 -636231.2 78.880503 + 50 0 -15.380808 0 -15.380808 -634987.79 78.856725 + 51 0 -15.390221 0 -15.390221 -633741.17 78.832951 + 52 0 -15.399613 0 -15.399613 -632491.34 78.809183 + 53 0 -15.408985 0 -15.408985 -631238.3 78.785419 + 54 0 -15.418337 0 -15.418337 -629982.03 78.761659 + 55 0 -15.427668 0 -15.427668 -628722.56 78.737905 + 56 0 -15.436978 0 -15.436978 -627459.86 78.714155 + 57 0 -15.446268 0 -15.446268 -626193.95 78.690411 + 58 0 -15.455537 0 -15.455537 -624924.82 78.666671 + 59 0 -15.464786 0 -15.464786 -623652.47 78.642935 + 60 0 -15.474014 0 -15.474014 -622376.9 78.619205 + 61 0 -15.483221 0 -15.483221 -621098.11 78.595479 + 62 0 -15.492407 0 -15.492407 -619816.1 78.571758 + 63 0 -15.501572 0 -15.501572 -618530.86 78.548042 + 64 0 -15.510716 0 -15.510716 -617242.41 78.52433 + 65 0 -15.51984 0 -15.51984 -615950.73 78.500624 + 66 0 -15.528942 0 -15.528942 -614655.82 78.476922 + 67 0 -15.538024 0 -15.538024 -613357.7 78.453225 + 68 0 -15.547084 0 -15.547084 -612056.34 78.429532 + 69 0 -15.556124 0 -15.556124 -610751.76 78.405845 + 70 0 -15.565142 0 -15.565142 -609443.95 78.382162 + 71 0 -15.574139 0 -15.574139 -608132.92 78.358484 + 72 0 -15.583115 0 -15.583115 -606818.65 78.334811 + 73 0 -15.59207 0 -15.59207 -605501.16 78.311142 + 74 0 -15.601003 0 -15.601003 -604180.44 78.287479 + 75 0 -15.609915 0 -15.609915 -602856.49 78.26382 + 76 0 -15.618806 0 -15.618806 -601529.3 78.240165 + 77 0 -15.627675 0 -15.627675 -600198.88 78.216516 + 78 0 -15.636523 0 -15.636523 -598865.24 78.192871 + 79 0 -15.645349 0 -15.645349 -597528.35 78.169231 + 80 0 -15.654154 0 -15.654154 -596188.24 78.145596 + 81 0 -15.662937 0 -15.662937 -594844.89 78.121966 + 82 0 -15.671699 0 -15.671699 -593498.3 78.09834 + 83 0 -15.680439 0 -15.680439 -592148.48 78.07472 + 84 0 -15.689157 0 -15.689157 -590795.42 78.051103 + 85 0 -15.697854 0 -15.697854 -589439.12 78.027492 + 86 0 -15.706528 0 -15.706528 -588079.59 78.003886 + 87 0 -15.715181 0 -15.715181 -586716.81 77.980284 + 88 0 -15.723812 0 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-17.15904 0 -17.15904 1.425091e-09 70.814937 + 9982 0 -17.15904 0 -17.15904 -1.2115241e-09 70.814937 + 9983 0 -17.15904 0 -17.15904 1.1615549e-09 70.814937 + 9984 0 -17.15904 0 -17.15904 -1.1922665e-09 70.814937 + 9985 0 -17.15904 0 -17.15904 1.425091e-09 70.814937 + 9986 0 -17.15904 0 -17.15904 -1.2115241e-09 70.814937 + 9987 0 -17.15904 0 -17.15904 1.1615549e-09 70.814937 + 9988 0 -17.15904 0 -17.15904 -1.1922665e-09 70.814937 + 9989 0 -17.15904 0 -17.15904 1.425091e-09 70.814937 + 9990 0 -17.15904 0 -17.15904 -1.2115241e-09 70.814937 + 9991 0 -17.15904 0 -17.15904 1.1615549e-09 70.814937 + 9992 0 -17.15904 0 -17.15904 -1.1922665e-09 70.814937 + 9993 0 -17.15904 0 -17.15904 1.425091e-09 70.814937 + 9994 0 -17.15904 0 -17.15904 -1.2115241e-09 70.814937 + 9995 0 -17.15904 0 -17.15904 1.1615549e-09 70.814937 + 9996 0 -17.15904 0 -17.15904 -1.1922665e-09 70.814937 + 9997 0 -17.15904 0 -17.15904 1.425091e-09 70.814937 + 9998 0 -17.15904 0 -17.15904 -1.2115241e-09 70.814937 + 9999 0 -17.15904 0 -17.15904 1.1615549e-09 70.814937 + 10000 0 -17.15904 0 -17.15904 -1.1922665e-09 70.814937 +Loop time of 0.852954 on 4 procs for 10000 steps with 4 atoms + +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -14.8850317162759 -17.1590398301299 -17.1590398301299 + Force two-norm initial, final = 59.993295 9.581849e-14 + Force max component initial, final = 34.637145 6.0848149e-14 + Final line search alpha, max atom move = 1 6.0848149e-14 + Iterations, force evaluations = 10000 19600 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.30002 | 0.30136 | 0.30326 | 0.2 | 35.33 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.1786 | 0.18075 | 0.18225 | 0.4 | 21.19 +Output | 0.082981 | 0.087714 | 0.10035 | 2.5 | 10.28 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.2831 | | | 33.19 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 125 ave 125 max 125 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 27 ave 27 max 27 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 54 ave 54 max 54 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -17.15904 0 -17.15904 -6.9517313e-10 70.814937 +Loop time of 2.1825e-06 on 4 procs for 0 steps with 4 atoms + +114.5% 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 | 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 | | 2.183e-06 | | |100.00 + +Nlocal: 1 ave 2 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 287 ave 288 max 286 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 27 ave 54 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 54 ave 108 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28975995753248 eV/atom +print "Reference cohesive energy: -4.289 eV/atom" +Reference cohesive energy: -4.289 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.7037343507869 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.13721691666803 A +print "Reference lattice constant 4.137 A" +Reference lattice constant 4.137 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 new file mode 100644 index 0000000000..105ffcd178 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 @@ -0,0 +1,10147 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si hcp + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.849 | 4.849 | 4.849 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -16.762227 0 -16.762227 -314547.95 74.135408 + 1 0 -16.765928 0 -16.765928 -313024.59 74.116882 + 2 0 -16.769609 0 -16.769609 -311500.27 74.098373 + 3 0 -16.773269 0 -16.773269 -309975.01 74.079883 + 4 0 -16.776908 0 -16.776908 -308448.82 74.061411 + 5 0 -16.780526 0 -16.780526 -306921.71 74.042957 + 6 0 -16.784123 0 -16.784123 -305393.7 74.024521 + 7 0 -16.787699 0 -16.787699 -303864.8 74.006104 + 8 0 -16.791255 0 -16.791255 -302335.03 73.987706 + 9 0 -16.79479 0 -16.79479 -300804.41 73.969326 + 10 0 -16.798304 0 -16.798304 -299272.94 73.950965 + 11 0 -16.801797 0 -16.801797 -297740.64 73.932623 + 12 0 -16.80527 0 -16.80527 -296207.52 73.9143 + 13 0 -16.808721 0 -16.808721 -294673.61 73.895996 + 14 0 -16.812152 0 -16.812152 -293138.91 73.877711 + 15 0 -16.815562 0 -16.815562 -291603.45 73.859446 + 16 0 -16.818952 0 -16.818952 -290067.23 73.8412 + 17 0 -16.822321 0 -16.822321 -288530.28 73.822974 + 18 0 -16.825669 0 -16.825669 -286992.6 73.804767 + 19 0 -16.828996 0 -16.828996 -285454.22 73.786581 + 20 0 -16.832302 0 -16.832302 -283915.16 73.768414 + 21 0 -16.835588 0 -16.835588 -282375.42 73.750267 + 22 0 -16.838853 0 -16.838853 -280835.03 73.732141 + 23 0 -16.842098 0 -16.842098 -279294 73.714034 + 24 0 -16.845322 0 -16.845322 -277752.35 73.695949 + 25 0 -16.848525 0 -16.848525 -276210.1 73.677884 + 26 0 -16.851708 0 -16.851708 -274667.26 73.659839 + 27 0 -16.854869 0 -16.854869 -273123.86 73.641815 + 28 0 -16.858011 0 -16.858011 -271579.9 73.623813 + 29 0 -16.861132 0 -16.861132 -270035.42 73.605831 + 30 0 -16.864232 0 -16.864232 -268490.42 73.587871 + 31 0 -16.867311 0 -16.867311 -266944.93 73.569932 + 32 0 -16.87037 0 -16.87037 -265398.97 73.552014 + 33 0 -16.873409 0 -16.873409 -263852.55 73.534118 + 34 0 -16.876427 0 -16.876427 -262305.69 73.516244 + 35 0 -16.879424 0 -16.879424 -260758.42 73.498392 + 36 0 -16.882401 0 -16.882401 -259210.75 73.480562 + 37 0 -16.885358 0 -16.885358 -257662.7 73.462754 + 38 0 -16.888294 0 -16.888294 -256114.3 73.444969 + 39 0 -16.891209 0 -16.891209 -254565.56 73.427206 + 40 0 -16.894105 0 -16.894105 -253016.51 73.409466 + 41 0 -16.896979 0 -16.896979 -251467.17 73.391749 + 42 0 -16.899834 0 -16.899834 -249917.56 73.374055 + 43 0 -16.902668 0 -16.902668 -248367.69 73.356384 + 44 0 -16.905481 0 -16.905481 -246817.6 73.338736 + 45 0 -16.908275 0 -16.908275 -245267.3 73.321112 + 46 0 -16.911048 0 -16.911048 -243716.82 73.303511 + 47 0 -16.9138 0 -16.9138 -242166.18 73.285935 + 48 0 -16.916533 0 -16.916533 -240615.4 73.268382 + 49 0 -16.919245 0 -16.919245 -239064.51 73.250854 + 50 0 -16.921937 0 -16.921937 -237513.53 73.23335 + 51 0 -16.924609 0 -16.924609 -235962.49 73.215871 + 52 0 -16.92726 0 -16.92726 -234411.41 73.198416 + 53 0 -16.929892 0 -16.929892 -232860.31 73.180987 + 54 0 -16.932503 0 -16.932503 -231309.21 73.163582 + 55 0 -16.935094 0 -16.935094 -229758.16 73.146203 + 56 0 -16.937665 0 -16.937665 -228207.16 73.12885 + 57 0 -16.940216 0 -16.940216 -226656.25 73.111522 + 58 0 -16.942747 0 -16.942747 -225105.46 73.09422 + 59 0 -16.945258 0 -16.945258 -223554.8 73.076944 + 60 0 -16.947749 0 -16.947749 -222004.31 73.059695 + 61 0 -16.95022 0 -16.95022 -220454.02 73.042472 + 62 0 -16.952671 0 -16.952671 -218903.95 73.025276 + 63 0 -16.955102 0 -16.955102 -217354.13 73.008107 + 64 0 -16.957513 0 -16.957513 -215804.59 72.990965 + 65 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-17.781718 0 -17.781718 -1.1416058e-09 66.486818 +Loop time of 1.20503 on 1 procs for 10000 steps with 4 atoms + +98.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -16.7622269576344 -17.7817183149305 -17.7817183149305 + Force two-norm initial, final = 25.461198 8.8878297e-14 + Force max component initial, final = 17.471035 6.2703592e-14 + Final line search alpha, max atom move = 1 6.2703592e-14 + Iterations, force evaluations = 10000 18031 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.98806 | 0.98806 | 0.98806 | 0.0 | 81.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 2.78 +Output | 0.061824 | 0.061824 | 0.061824 | 0.0 | 5.13 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.1217 | | | 10.10 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 300 ave 300 max 300 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 112 ave 112 max 112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 224 ave 224 max 224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 224 +Ave neighs/atom = 56 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +variable atmVol equal vol/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.724 | 3.724 | 3.724 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -17.781718 0 -17.781718 -1.0779541e-09 66.486818 +Loop time of 8.81e-07 on 1 procs for 0 steps with 4 atoms + +113.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 8.81e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 300 ave 300 max 300 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 256 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.44542957873261 eV/atom +print "Reference cohesive energy: -4.352 eV/atom" +Reference cohesive energy: -4.352 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.76079963615789 A +print "Reference lattice parameter: 2.736 A" +Reference lattice parameter: 2.736 A +print "Atomic volume ${atmVol} A^3" +Atomic volume 16.6217045402861 A^3 +print "c/a ratio: ${c_to_a}" +c/a ratio: 1.71820967774805 +print "Reference c/a ratio: 1.633" +Reference c/a ratio: 1.633 +print "====================================================" +==================================================== + +#dump 1 all custom 1 hcp.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 new file mode 100644 index 0000000000..683a19c280 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 @@ -0,0 +1,1510 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si hcp + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.864 | 4.864 | 4.864 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -16.762227 0 -16.762227 -314547.95 74.135408 + 1 0 -16.765928 0 -16.765928 -313024.59 74.116882 + 2 0 -16.769609 0 -16.769609 -311500.27 74.098373 + 3 0 -16.773269 0 -16.773269 -309975.01 74.079883 + 4 0 -16.776908 0 -16.776908 -308448.82 74.061411 + 5 0 -16.780526 0 -16.780526 -306921.71 74.042957 + 6 0 -16.784123 0 -16.784123 -305393.7 74.024521 + 7 0 -16.787699 0 -16.787699 -303864.8 74.006104 + 8 0 -16.791255 0 -16.791255 -302335.03 73.987706 + 9 0 -16.79479 0 -16.79479 -300804.41 73.969326 + 10 0 -16.798304 0 -16.798304 -299272.94 73.950965 + 11 0 -16.801797 0 -16.801797 -297740.64 73.932623 + 12 0 -16.80527 0 -16.80527 -296207.52 73.9143 + 13 0 -16.808721 0 -16.808721 -294673.61 73.895996 + 14 0 -16.812152 0 -16.812152 -293138.91 73.877711 + 15 0 -16.815562 0 -16.815562 -291603.45 73.859446 + 16 0 -16.818952 0 -16.818952 -290067.23 73.8412 + 17 0 -16.822321 0 -16.822321 -288530.28 73.822974 + 18 0 -16.825669 0 -16.825669 -286992.6 73.804767 + 19 0 -16.828996 0 -16.828996 -285454.22 73.786581 + 20 0 -16.832302 0 -16.832302 -283915.16 73.768414 + 21 0 -16.835588 0 -16.835588 -282375.42 73.750267 + 22 0 -16.838853 0 -16.838853 -280835.03 73.732141 + 23 0 -16.842098 0 -16.842098 -279294 73.714034 + 24 0 -16.845322 0 -16.845322 -277752.35 73.695949 + 25 0 -16.848525 0 -16.848525 -276210.1 73.677884 + 26 0 -16.851708 0 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-1747.689 69.248914 + 1189 0 -17.382872 0 -17.382872 -135.47857 69.231164 + 1190 0 -17.383508 0 -17.383508 -292.91552 69.2252 + 1191 0 -17.384 0 -17.384 101.86567 69.215519 + 1192 0 -17.384958 0 -17.384958 -1681.5077 69.221222 + 1193 0 -17.385138 0 -17.385138 -47.41324 69.203267 + 1194 0 -17.385875 0 -17.385875 -636.23236 69.199965 + 1195 0 -17.386189 0 -17.386189 434.56618 69.185689 + 1196 0 -17.38664 0 -17.38664 -1492.9053 69.198761 + 1197 0 -17.38683 0 -17.38683 84.598735 69.181128 + 1198 0 -17.387753 0 -17.387753 -1520.6105 69.185006 + 1199 0 -17.387927 0 -17.387927 113.12037 69.166971 + 1200 0 -17.38868 0 -17.38868 -1527.5856 69.173179 + 1201 0 -17.388849 0 -17.388849 119.42917 69.155027 + 1202 0 -17.389609 0 -17.389609 -1453.6597 69.160318 + 1203 0 -17.389777 0 -17.389777 188.17889 69.142169 + 1204 0 -17.390392 0 -17.390392 -1446.5012 69.149811 + 1205 0 -17.390558 0 -17.390558 200.42766 69.131602 + 1206 0 -17.391133 0 -17.391133 -1424.8614 69.139566 + 1207 0 -17.391296 0 -17.391296 227.81599 69.121294 + 1208 0 -17.391819 0 -17.391819 -1406.6264 69.129942 + 1209 0 -17.391979 0 -17.391979 250.77835 69.111614 + 1210 0 -17.392461 0 -17.392461 -1389.0689 69.120776 + 1211 0 -17.392619 0 -17.392619 273.19119 69.102393 + 1212 0 -17.393065 0 -17.393065 -1372.2276 69.112014 + 1213 0 -17.393221 0 -17.393221 294.7273 69.093578 + 1214 0 -17.393636 0 -17.393636 -1356.0048 69.103604 + 1215 0 -17.393773 0 -17.393773 381.09301 69.084705 + 1216 0 -17.394128 0 -17.394128 -1321.3044 69.096046 + 1217 0 -17.394281 0 -17.394281 342.11251 69.077587 + 1218 0 -17.394641 0 -17.394641 -1326.4212 69.088442 + 1219 0 -17.394789 0 -17.394789 352.47819 69.069865 + 1220 0 -17.395133 0 -17.395133 -1312.131 69.080846 + 1221 0 -17.395279 0 -17.395279 372.23942 69.062212 + 1222 0 -17.395603 0 -17.395603 -1297.2795 69.073478 + 1223 0 -17.395747 0 -17.395747 391.09066 69.054798 + 1224 0 -17.396052 0 -17.396052 -1283.012 69.066323 + 1225 0 -17.396193 0 -17.396193 409.34486 69.047596 + 1226 0 -17.396482 0 -17.396482 -1269.0679 69.059358 + 1227 0 -17.396621 0 -17.396621 427.18791 69.040586 + 1228 0 -17.396895 0 -17.396895 -1255.3887 69.052568 + 1229 0 -17.397031 0 -17.397031 432.61946 69.033885 + 1230 0 -17.397254 0 -17.397254 -1323.3427 69.047351 + 1231 0 -17.397383 0 -17.397383 368.92999 69.028718 + 1232 0 -17.397663 0 -17.397663 -1256.7621 69.039909 + 1233 0 -17.397788 0 -17.397788 423.64843 69.021395 + 1234 0 -17.39804 0 -17.39804 -1236.0092 69.033331 + 1235 0 -17.398164 0 -17.398164 429.85295 69.014944 + 1236 0 -17.398405 0 -17.398405 -1229.3915 69.026988 + 1237 0 -17.398526 0 -17.398526 428.71765 69.008698 + 1238 0 -17.39876 0 -17.39876 -1224.1197 69.020739 + 1239 0 -17.398877 0 -17.398877 427.48615 69.002539 + 1240 0 -17.399104 0 -17.399104 -1218.8967 69.014572 + 1241 0 -17.399217 0 -17.399217 426.49511 68.996458 + 1242 0 -17.399437 0 -17.399437 -1213.7952 69.008487 + 1243 0 -17.399547 0 -17.399547 425.62494 68.990456 + 1244 0 -17.399761 0 -17.399761 -1208.8468 69.002482 + 1245 0 -17.399847 0 -17.399847 499.86902 68.984167 + 1246 0 -17.40004 0 -17.40004 -1170.2964 68.996882 + 1247 0 -17.400147 0 -17.400147 445.30128 68.979065 + 1248 0 -17.400342 0 -17.400342 -1197.0175 68.991393 + 1249 0 -17.400443 0 -17.400443 423.3821 68.973599 + 1250 0 -17.400639 0 -17.400639 -1196.3401 68.985634 + 1251 0 -17.400736 0 -17.400736 422.28838 68.967895 + 1252 0 -17.400926 0 -17.400926 -1191.1416 68.979909 + 1253 0 -17.40102 0 -17.40102 422.52099 68.96224 + 1254 0 -17.401204 0 -17.401204 -1186.5612 68.974263 + 1255 0 -17.401295 0 -17.401295 422.16598 68.956662 + 1256 0 -17.401474 0 -17.401474 -1182.2744 68.968687 + 1257 0 -17.401562 0 -17.401562 421.77293 68.951151 + 1258 0 -17.401735 0 -17.401735 -1178.0482 68.963177 + 1259 0 -17.40182 0 -17.40182 421.4521 68.945704 + 1260 0 -17.401949 0 -17.401949 -1306.4062 68.959855 + 1261 0 -17.40203 0 -17.40203 306.64702 68.942335 + 1262 0 -17.402223 0 -17.402223 -1178.5486 68.952667 + 1263 0 -17.402299 0 -17.402299 431.27409 68.935201 + 1264 0 -17.402457 0 -17.402457 -1157.5378 68.947256 + 1265 0 -17.402534 0 -17.402534 426.78646 68.929973 + 1266 0 -17.402686 0 -17.402686 -1160.9913 68.942077 + 1267 0 -17.402761 0 -17.402761 420.13667 68.924845 + 1268 0 -17.402909 0 -17.402909 -1158.0441 68.936863 + 1269 0 -17.402982 0 -17.402982 420.07311 68.91968 + 1270 0 -17.403126 0 -17.403126 -1153.34 68.931684 + 1271 0 -17.403196 0 -17.403196 420.40127 68.914558 + 1272 0 -17.403335 0 -17.403335 -1148.9393 68.92656 + 1273 0 -17.403403 0 -17.403403 420.30491 68.909489 + 1274 0 -17.403537 0 -17.403537 -1144.571 68.921481 + 1275 0 -17.403583 0 -17.403583 556.12277 68.903622 + 1276 0 -17.403701 0 -17.403701 -1067.5511 68.916562 + 1277 0 -17.403768 0 -17.403768 465.22689 68.899772 + 1278 0 -17.403886 0 -17.403886 -1135.8856 68.912416 + 1279 0 -17.40395 0 -17.40395 408.97114 68.895575 + 1280 0 -17.404073 0 -17.404073 -1139.1741 68.907467 + 1281 0 -17.404133 0 -17.404133 414.95653 68.890592 + 1282 0 -17.404252 0 -17.404252 -1126.3633 68.902435 + 1283 0 -17.40431 0 -17.40431 421.22862 68.885627 + 1284 0 -17.404425 0 -17.404425 -1120.0637 68.897523 + 1285 0 -17.404481 0 -17.404481 420.34374 68.880785 + 1286 0 -17.404591 0 -17.404591 -1115.3935 68.89265 + 1287 0 -17.404646 0 -17.404646 419.33761 68.875972 + 1288 0 -17.404753 0 -17.404753 -1109.5289 68.887785 + 1289 0 -17.404806 0 -17.404806 419.22299 68.87117 + 1290 0 -17.404867 0 -17.404867 -1355.1319 68.88667 + 1291 0 -17.404921 0 -17.404921 170.10759 68.870095 + 1292 0 -17.405063 0 -17.405063 -1073.8914 68.877795 + 1293 0 -17.405105 0 -17.405105 511.38859 68.860842 + 1294 0 -17.405199 0 -17.405199 -1021.706 68.872856 + 1295 0 -17.405248 0 -17.405248 463.20491 68.856602 + 1296 0 -17.405335 0 -17.405335 -1080.4205 68.868818 + 1297 0 -17.405383 0 -17.405383 399.82341 68.852617 + 1298 0 -17.405473 0 -17.405473 -1088.6521 68.86408 + 1299 0 -17.405518 0 -17.405518 404.67688 68.847811 + 1300 0 -17.405606 0 -17.405606 -1062.0236 68.859014 + 1301 0 -17.405649 0 -17.405649 421.37176 68.842836 + 1302 0 -17.405733 0 -17.405733 -1044.1621 68.854081 + 1303 0 -17.405775 0 -17.405775 420.49421 68.838056 + 1304 0 -17.405855 0 -17.405855 -1035.7682 68.849225 + 1305 0 -17.405875 0 -17.405875 702.20418 68.831305 + 1306 0 -17.405956 0 -17.405956 -731.96182 68.842209 + 1307 0 -17.405994 0 -17.405994 688.42859 68.826545 + 1308 0 -17.406054 0 -17.406054 -903.08515 68.839733 + 1309 0 -17.4061 0 -17.4061 392.51615 68.824972 + 1310 0 -17.406163 0 -17.406163 -1104.2017 68.836867 + 1311 0 -17.406203 0 -17.406203 268.97835 68.821576 + 1312 0 -17.406278 0 -17.406278 -1046.2213 68.830967 + 1313 0 -17.406311 0 -17.406311 404.61962 68.815144 + 1314 0 -17.406383 0 -17.406383 -892.81064 68.824346 + 1315 0 -17.406415 0 -17.406415 494.83523 68.809006 + 1316 0 -17.40648 0 -17.40648 -840.86037 68.818807 + 1317 0 -17.406513 0 -17.406513 459.21051 68.804131 + 1318 0 -17.406572 0 -17.406572 -885.29336 68.81412 + 1319 0 -17.406606 0 -17.406606 354.6 68.799914 + 1320 0 -17.40662 0 -17.40662 -1510.4603 68.817202 + 1321 0 -17.406677 0 -17.406677 -809.60918 68.807046 + 1322 0 -17.406685 0 -17.406685 749.93707 68.791071 + 1323 0 -17.406762 0 -17.406762 687.25353 68.786612 + 1324 0 -17.406768 0 -17.406768 -731.11906 68.80028 + 1325 0 -17.406833 0 -17.406833 -669.81261 68.794997 + 1326 0 -17.406838 0 -17.406838 617.84946 68.781799 + 1327 0 -17.406899 0 -17.406899 556.15072 68.777506 + 1328 0 -17.406903 0 -17.406903 -595.46452 68.788615 + 1329 0 -17.406954 0 -17.406954 -536.13778 68.783505 + 1330 0 -17.406957 0 -17.406957 489.40244 68.772989 + 1331 0 -17.407005 0 -17.407005 428.23147 68.768838 + 1332 0 -17.407007 0 -17.407007 -466.09629 68.77747 + 1333 0 -17.407044 0 -17.407044 -404.42724 68.772529 + 1334 0 -17.407046 0 -17.407046 381.93809 68.764471 + 1335 0 -17.407048 0 -17.407048 -391.93676 68.771964 + 1336 0 -17.40708 0 -17.40708 -290.17988 68.766564 + 1337 0 -17.407083 0 -17.407083 589.86283 68.757341 + 1338 0 -17.407088 0 -17.407088 487.40761 68.757503 + 1339 0 -17.40709 0 -17.40709 -219.15821 68.764427 + 1340 0 -17.407101 0 -17.407101 -123.21387 68.761565 + 1341 0 -17.407107 0 -17.407107 549.54517 68.753914 + 1342 0 -17.407112 0 -17.407112 -54.298047 68.759033 + 1343 0 -17.40713 0 -17.40713 317.21991 68.751663 + 1344 0 -17.407133 0 -17.407133 -654.35854 68.760414 + 1345 0 -17.407135 0 -17.407135 -1410.5851 68.766083 + 1346 0 -17.407148 0 -17.407148 -943.14276 68.758224 + 1347 0 -17.407151 0 -17.407151 29.357418 68.748484 + 1348 0 -17.407152 0 -17.407152 -7.5611177 68.748498 + 1349 0 -17.40716 0 -17.40716 12.047995 68.744476 + 1350 0 -17.40716 0 -17.40716 -114.99281 68.745494 + 1351 0 -17.40716 0 -17.40716 58.292663 68.743623 + 1352 0 -17.407164 0 -17.407164 -0.0039083616 68.738988 + 1353 0 -17.407164 0 -17.407164 3.7597625 68.739476 + 1354 0 -17.407164 0 -17.407164 -0.27935713 68.739517 + 1355 0 -17.407164 0 -17.407164 -0.0025003775 68.739515 + 1356 0 -17.407164 0 -17.407164 0.035420662 68.739514 + 1357 0 -17.407164 0 -17.407164 -0.0012055293 68.739514 + 1358 0 -17.407164 0 -17.407164 0.00010604666 68.739514 + 1359 0 -17.407164 0 -17.407164 0.00014373194 68.739514 + 1360 0 -17.407164 0 -17.407164 -1.9445639e-07 68.739514 + 1361 0 -17.407164 0 -17.407164 4.2739214e-08 68.739514 + 1362 0 -17.407164 0 -17.407164 3.3994737e-07 68.739514 + 1363 0 -17.407164 0 -17.407164 3.3994737e-07 68.739514 +Loop time of 0.10075 on 4 procs for 1363 steps with 4 atoms + +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -16.7622269576344 -17.4071637400335 -17.4071637400335 + Force two-norm initial, final = 25.461198 2.6317686e-09 + Force max component initial, final = 17.471035 2.1004698e-09 + Final line search alpha, max atom move = 0.5 1.0502349e-09 + Iterations, force evaluations = 1363 1432 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.029396 | 0.030078 | 0.030836 | 0.4 | 29.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.01925 | 0.020056 | 0.020717 | 0.5 | 19.91 +Output | 0.014407 | 0.016235 | 0.019321 | 1.6 | 16.11 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03438 | | | 34.13 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 230 ave 230 max 230 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28 ave 28 max 28 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56 ave 56 max 56 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 224 +Ave neighs/atom = 56 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +variable atmVol equal vol/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.739 | 3.739 | 3.739 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 1363 0 -17.407164 0 -17.407164 3.398773e-07 68.739514 +Loop time of 2.618e-06 on 4 procs for 0 steps with 4 atoms + +124.1% 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 | 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 | | 2.618e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 230 ave 230 max 230 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 32 ave 36 max 28 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 256 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.35179093500837 eV/atom +print "Reference cohesive energy: -4.352 eV/atom" +Reference cohesive energy: -4.352 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.73621887141886 A +print "Reference lattice parameter: 2.736 A" +Reference lattice parameter: 2.736 A +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.1848785131775 A^3 +print "c/a ratio: ${c_to_a}" +c/a ratio: 1.73054348005468 +print "Reference c/a ratio: 1.633" +Reference c/a ratio: 1.633 +print "====================================================" +==================================================== + +#dump 1 all custom 1 hcp.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 new file mode 100644 index 0000000000..b9272ab376 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.744 | 3.744 | 3.744 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -4.3368757 0 -4.3368757 -41.869135 +Loop time of 1.328e-06 on 1 procs for 0 steps with 1 atoms + +75.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.328e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 215 ave 215 max 215 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572290858 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.820484928 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61199999974922 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 sc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 new file mode 100644 index 0000000000..5e41e2467d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 @@ -0,0 +1,101 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.774 | 3.774 | 3.774 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -4.3368757 0 -4.3368757 -41.869135 +Loop time of 3.492e-06 on 4 procs for 0 steps with 1 atoms + +85.9% 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 | 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 | | 3.492e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 149.75 ave 150 max 149 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 10 ave 40 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 20 ave 80 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572290858 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.820484928 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61199999974922 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 sc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 new file mode 100644 index 0000000000..9868af99d9 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 @@ -0,0 +1,4402 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.869 | 4.869 | 4.869 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -4.3368757 0 -4.3368757 -41.869135 17.820485 + 1 0 -4.3368757 0 -4.3368757 -0.0064151392 17.820115 + 2 0 -4.3368757 0 -4.3368757 -1.5832709e-09 17.820115 + 3 0 -4.3368757 0 -4.3368757 3.3909505e-10 17.820115 + 4 0 -4.3368757 0 -4.3368757 3.2578595e-10 17.820115 + 5 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 6 0 -4.3368757 0 -4.3368757 3.3909495e-10 17.820115 + 7 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 8 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 9 0 -4.3368757 0 -4.3368757 1.0118722e-10 17.820115 + 10 0 -4.3368757 0 -4.3368757 -2.3072585e-10 17.820115 + 11 0 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17.820115 + 4258 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4259 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 +Loop time of 0.172347 on 1 procs for 4259 steps with 1 atoms + +92.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -4.33687572290858 -4.33687572774504 -4.33687572774504 + Force two-norm initial, final = 0.00080661032 5.9264807e-15 + Force max component initial, final = 0.00046569669 3.9192579e-15 + Final line search alpha, max atom move = 1 3.9192579e-15 + Iterations, force evaluations = 4259 8518 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.096254 | 0.096254 | 0.096254 | 0.0 | 55.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 6.67 +Output | 0.022004 | 0.022004 | 0.022004 | 0.0 | 12.77 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0426 | | | 24.72 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 215 ave 215 max 215 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.744 | 3.744 | 3.744 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 4259 0 -4.3368757 0 -4.3368757 4.121405e-10 17.820115 +Loop time of 9.82e-07 on 1 procs for 0 steps with 1 atoms + +101.8% 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 | 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 | | 9.82e-07 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 215 ave 215 max 215 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572774504 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.8201147853823 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61198191533279 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 new file mode 100644 index 0000000000..52e51b7563 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 @@ -0,0 +1,4404 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 4.899 | 4.899 | 4.899 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -4.3368757 0 -4.3368757 -41.869135 17.820485 + 1 0 -4.3368757 0 -4.3368757 -0.0064151392 17.820115 + 2 0 -4.3368757 0 -4.3368757 -1.5832709e-09 17.820115 + 3 0 -4.3368757 0 -4.3368757 3.3909505e-10 17.820115 + 4 0 -4.3368757 0 -4.3368757 3.2578595e-10 17.820115 + 5 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 6 0 -4.3368757 0 -4.3368757 3.3909495e-10 17.820115 + 7 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 8 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 9 0 -4.3368757 0 -4.3368757 1.0118722e-10 17.820115 + 10 0 -4.3368757 0 -4.3368757 -2.3072585e-10 17.820115 + 11 0 -4.3368757 0 -4.3368757 3.5240418e-10 17.820115 + 12 0 -4.3368757 0 -4.3368757 -1.6419005e-10 17.820115 + 13 0 -4.3368757 0 -4.3368757 -1.6419005e-10 17.820115 + 14 0 -4.3368757 0 -4.3368757 1.1449508e-10 17.820115 + 15 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 16 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 17 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 18 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 19 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 20 0 -4.3368757 0 -4.3368757 3.9233792e-10 17.820115 + 21 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 22 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 23 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 24 0 -4.3368757 0 -4.3368757 3.5241068e-10 17.820115 + 25 0 -4.3368757 0 -4.3368757 1.1448328e-10 17.820115 + 26 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 27 0 -4.3368757 0 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7.4548428e-11 17.820115 + 4257 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4258 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4259 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 +Loop time of 0.402665 on 4 procs for 4259 steps with 1 atoms + +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -4.33687572290858 -4.33687572774504 -4.33687572774504 + Force two-norm initial, final = 0.00080661032 5.9264807e-15 + Force max component initial, final = 0.00046569669 3.9192579e-15 + Final line search alpha, max atom move = 1 3.9192579e-15 + Iterations, force evaluations = 4259 8518 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12945 | 0.13161 | 0.13583 | 0.7 | 32.68 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.083513 | 0.098512 | 0.11322 | 4.3 | 24.47 +Output | 0.032878 | 0.03501 | 0.041178 | 1.9 | 8.69 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.1375 | | | 34.16 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 149.75 ave 150 max 149 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 10 ave 40 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 20 ave 80 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.774 | 3.774 | 3.774 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 4259 0 -4.3368757 0 -4.3368757 4.121405e-10 17.820115 +Loop time of 3.46025e-06 on 4 procs for 0 steps with 1 atoms + +101.1% 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 | 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 | | 3.46e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 149.75 ave 150 max 149 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 10 ave 40 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 20 ave 80 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572774504 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.8201147853823 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61198191533279 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 new file mode 100644 index 0000000000..7ba1798e37 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 1 by 1 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 63 63 63 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.364 | 4.364 | 4.364 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.903e-06 on 1 procs for 0 steps with 1 atoms + +157.6% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.903e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 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: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 new file mode 100644 index 0000000000..f5e0ac22d8 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 2 by 2 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 63 63 63 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1.16 | 1.754 | 3.535 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 4.06575e-06 on 4 procs for 0 steps with 1 atoms + +79.9% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.066e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0.75 ave 1 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/sc.in b/examples/PACKAGES/meam_sw_spline/Si/sc.in deleted file mode 100644 index 8c14be356c..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/sc.in +++ /dev/null @@ -1,34 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice sc 2.612 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.337 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 2.612 A" -print "====================================================" - - -#dump 1 all custom 1 sc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/sc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/sc_relax.in deleted file mode 100644 index 6fea88a931..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/sc_relax.in +++ /dev/null @@ -1,38 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice sc 2.612 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.337 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 2.612 A" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/single_atom.in b/examples/PACKAGES/meam_sw_spline/Si/single_atom.in deleted file mode 100644 index 8ed7c7ae4e..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/single_atom.in +++ /dev/null @@ -1,27 +0,0 @@ -# Si single atom in vacuum - -units metal -boundary f f f - -atom_style atomic -region box block -100 100 -100 100 -100 100 units box -create_box 1 box -create_atoms 1 single 0 0 0 units box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: 0 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline b/examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline new file mode 120000 index 0000000000..0bba5b911d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline @@ -0,0 +1 @@ +../../../../potentials/Ti.meam.sw.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_sw_spline/Ti/alpha.in b/examples/PACKAGES/meam_sw_spline/Ti/alpha.in deleted file mode 100644 index 5f1c79736d..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/alpha.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti alpha phase (hcp) - -units metal -boundary p p p - -atom_style atomic -lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.831 eV/atom" -print "====================================================" - -#dump 1 all custom 1 alpha.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in b/examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in deleted file mode 100644 index 726ef3b693..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in +++ /dev/null @@ -1,38 +0,0 @@ -# Ti alpha phase (hcp) - -units metal -boundary p p p - -atom_style atomic -#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable lattice_parameter equal lx -variable c_to_a equal lz/lx -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.831 eV/atom" -print "Calculated lattice parameter: ${lattice_parameter} A" -print "Reference lattice parameter: 2.9304 A" -print "C/A ratio: ${c_to_a}" -print "Reference c/a ratio: 1.596" -print "====================================================" - -#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/beta.in b/examples/PACKAGES/meam_sw_spline/Ti/beta.in deleted file mode 100644 index 8569d7f380..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/beta.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti beta phase (bcc) - -units metal -boundary p p p - -atom_style atomic -lattice bcc 3.27169 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.720 eV/atom" -print "====================================================" - -#dump 1 all custom 1 beta.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/fcc.in b/examples/PACKAGES/meam_sw_spline/Ti/fcc.in deleted file mode 100644 index a40cb1acdc..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/fcc.in +++ /dev/null @@ -1,28 +0,0 @@ -# Ti fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 4.147029 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.792 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in b/examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in deleted file mode 100644 index 1487b06e8c..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in +++ /dev/null @@ -1,28 +0,0 @@ -# Ti omega phase (hexagonal) - -units metal -boundary p p p - -atom_style atomic -lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.435 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.alpha b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha new file mode 100644 index 0000000000..2aff0624ed --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha @@ -0,0 +1,27 @@ +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.831 eV/atom" +print "====================================================" + +#dump 1 all custom 1 alpha.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation new file mode 100644 index 0000000000..56301d6ab0 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation @@ -0,0 +1,38 @@ +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.831 eV/atom" +print "Calculated lattice parameter: ${lattice_parameter} A" +print "Reference lattice parameter: 2.9304 A" +print "C/A ratio: ${c_to_a}" +print "Reference c/a ratio: 1.596" +print "====================================================" + +#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.beta b/examples/PACKAGES/meam_sw_spline/Ti/in.beta new file mode 100644 index 0000000000..e73f8ed2b6 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.beta @@ -0,0 +1,27 @@ +# Ti beta phase (bcc) + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.27169 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.720 eV/atom" +print "====================================================" + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in b/examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw similarity index 58% rename from examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in rename to examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw index 1816dc0dee..bb73b2d264 100644 --- a/examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw @@ -1,22 +1,22 @@ # bulk Ti lattice -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -units metal -atom_style atomic +units metal +atom_style atomic variable a equal 2.28806 variable covera equal 1.58111 variable sqrt3 equal sqrt(3.) variable theta equal PI/2. -variable cos_theta equal cos(${theta}) -variable sin_theta equal sin(${theta}) +variable cos_theta equal round(cos(${theta})) +variable sin_theta equal round(sin(${theta})) variable Dx equal 1. variable Dy equal ${covera} variable Dz equal sqrt(3.) @@ -32,30 +32,30 @@ lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} & spacing ${Dx} ${Dy} ${Dz} & origin 0.25 0.25 0.15 -variable Xlo equal -round(90./(${a}*${Dx})) -variable Xhi equal round(90./(${a}*${Dx})) -variable Ylo equal -round(90./(${a}*${Dy})) -variable Yhi equal round(90./(${a}*${Dy})) -variable Zlo equal -round(30./(${a}*${Dz})) -variable Zhi equal round(30./(${a}*${Dz})) +variable Xlo equal -round(9./(${a}*${Dx})) +variable Xhi equal round(9./(${a}*${Dx})) +variable Ylo equal -round(9./(${a}*${Dy})) +variable Yhi equal round(9./(${a}*${Dy})) +variable Zlo equal -round(3./(${a}*${Dz})) +variable Zhi equal round(3./(${a}*${Dz})) region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 boundary p p p -create_box 1 box -create_atoms 1 box +create_box 1 box +create_atoms 1 box pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti +pair_coeff * * Ti.meam.sw.spline Ti mass * 47.90 -velocity all create 300.0 376847 loop geom +velocity all create 300.0 376847 loop geom -neighbor 1.0 bin +neighbor 1.0 bin neigh_modify every 1 delay 5 check yes -fix 1 all nve +fix 1 all nve thermo 1 thermo_style custom step vol etotal press pxx pyy pxz @@ -67,8 +67,8 @@ thermo_modify format 6 %14.8f thermo_modify format 7 %14.8f -timestep 0.002 -thermo 10 +timestep 0.002 +thermo 10 -run 20000 +run 2000 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.fcc b/examples/PACKAGES/meam_sw_spline/Ti/in.fcc new file mode 100644 index 0000000000..7c440f9027 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.fcc @@ -0,0 +1,28 @@ +# Ti fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147029 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.792 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal b/examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal new file mode 100644 index 0000000000..4f10b9bdc7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal @@ -0,0 +1,28 @@ +# Ti omega phase (hexagonal) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.435 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.omega b/examples/PACKAGES/meam_sw_spline/Ti/in.omega new file mode 100644 index 0000000000..e0117ae376 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.omega @@ -0,0 +1,27 @@ +# Ti omega phase + +units metal +boundary p p p + +atom_style atomic +lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.836 eV/atom" +print "====================================================" + +#dump 1 all custom 1 omega.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.single_atom b/examples/PACKAGES/meam_sw_spline/Ti/in.single_atom new file mode 100644 index 0000000000..5088354fce --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.single_atom @@ -0,0 +1,27 @@ +# Ti single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +create_atoms 1 single 0 0 0 units box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: 0 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 new file mode 100644 index 0000000000..bfe9dc6405 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.725 | 3.725 | 3.725 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.324733 0 -19.324733 -214.33961 +Loop time of 1.853e-06 on 1 procs for 0 steps with 4 atoms + +107.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.853e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 412 ave 412 max 412 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 208 ave 208 max 208 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 416 ave 416 max 416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118326640309 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 new file mode 100644 index 0000000000..f757be4331 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.324733 0 -19.324733 -214.33961 +Loop time of 7.63575e-06 on 4 procs for 0 steps with 4 atoms + +75.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 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 | | 7.636e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 317.5 ave 318 max 317 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 52 ave 52 max 52 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 104 ave 104 max 104 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118326640308 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 new file mode 100644 index 0000000000..4d17d2fef1 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 @@ -0,0 +1,3567 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.85 | 4.85 | 4.85 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -19.186187 0 -19.186187 -52654.105 74.135408 + 1 0 -19.186725 0 -19.186725 -52527.113 74.121586 + 2 0 -19.187261 0 -19.187261 -52400.121 74.107782 + 3 0 -19.187796 0 -19.187796 -52273.129 74.093995 + 4 0 -19.18833 0 -19.18833 -52146.139 74.080225 + 5 0 -19.188862 0 -19.188862 -52019.151 74.066473 + 6 0 -19.189393 0 -19.189393 -51892.165 74.052739 + 7 0 -19.189922 0 -19.189922 -51765.183 74.039023 + 8 0 -19.19045 0 -19.19045 -51638.205 74.025324 + 9 0 -19.190976 0 -19.190976 -51511.232 74.011642 + 10 0 -19.191501 0 -19.191501 -51384.265 73.997979 + 11 0 -19.192024 0 -19.192024 -51257.305 73.984333 + 12 0 -19.192546 0 -19.192546 -51130.351 73.970705 + 13 0 -19.193067 0 -19.193067 -51003.406 73.957094 + 14 0 -19.193586 0 -19.193586 -50876.469 73.943502 + 15 0 -19.194103 0 -19.194103 -50749.542 73.929927 + 16 0 -19.19462 0 -19.19462 -50622.625 73.916369 + 17 0 -19.195134 0 -19.195134 -50495.719 73.90283 + 18 0 -19.195648 0 -19.195648 -50368.824 73.889309 + 19 0 -19.19616 0 -19.19616 -50241.942 73.875805 + 20 0 -19.19667 0 -19.19667 -50115.073 73.862319 + 21 0 -19.197179 0 -19.197179 -49988.218 73.848851 + 22 0 -19.197687 0 -19.197687 -49861.378 73.835401 + 23 0 -19.198193 0 -19.198193 -49734.553 73.821968 + 24 0 -19.198698 0 -19.198698 -49607.744 73.808554 + 25 0 -19.199202 0 -19.199202 -49480.953 73.795157 + 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-3.8475848e-11 69.587141 + 3419 0 -19.324735 0 -19.324735 -9.5091262e-11 69.587141 + 3420 0 -19.324735 0 -19.324735 -1.0926841e-10 69.587141 + 3421 0 -19.324735 0 -19.324735 1.4819359e-10 69.587141 + 3422 0 -19.324735 0 -19.324735 -1.7758468e-11 69.587141 + 3423 0 -19.324735 0 -19.324735 -1.7758468e-11 69.587141 +Loop time of 1.06201 on 1 procs for 3423 steps with 4 atoms + +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -19.1861867348158 -19.3247351111814 -19.3247351111814 + Force two-norm initial, final = 4.5945611 3.5266103e-15 + Force max component initial, final = 3.9200702 2.0376244e-15 + Final line search alpha, max atom move = 1 2.0376244e-15 + Iterations, force evaluations = 3423 6236 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.98145 | 0.98145 | 0.98145 | 0.0 | 92.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 1.33 +Output | 0.021117 | 0.021117 | 0.021117 | 0.0 | 1.99 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.04531 | | | 4.27 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 412 ave 412 max 412 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 172 ave 172 max 172 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 344 ave 344 max 344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.725 | 3.725 | 3.725 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 3423 0 -19.324735 0 -19.324735 -1.7758468e-11 69.587141 +Loop time of 1.173e-06 on 1 procs for 0 steps with 4 atoms + +255.8% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.173e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 412 ave 412 max 412 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 208 ave 208 max 208 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 416 ave 416 max 416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118377779534 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.9304937210165 A +print "Reference lattice parameter: 2.9304 A" +Reference lattice parameter: 2.9304 A +print "C/A ratio: ${c_to_a}" +C/A ratio: 1.59641567225833 +print "Reference c/a ratio: 1.596" +Reference c/a ratio: 1.596 +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 new file mode 100644 index 0000000000..f9b16bf4f3 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 @@ -0,0 +1,1187 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.872 | 4.872 | 4.872 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -19.186187 0 -19.186187 -52654.105 74.135408 + 1 0 -19.186725 0 -19.186725 -52527.113 74.121586 + 2 0 -19.187261 0 -19.187261 -52400.121 74.107782 + 3 0 -19.187796 0 -19.187796 -52273.129 74.093995 + 4 0 -19.18833 0 -19.18833 -52146.139 74.080225 + 5 0 -19.188862 0 -19.188862 -52019.151 74.066473 + 6 0 -19.189393 0 -19.189393 -51892.165 74.052739 + 7 0 -19.189922 0 -19.189922 -51765.183 74.039023 + 8 0 -19.19045 0 -19.19045 -51638.205 74.025324 + 9 0 -19.190976 0 -19.190976 -51511.232 74.011642 + 10 0 -19.191501 0 -19.191501 -51384.265 73.997979 + 11 0 -19.192024 0 -19.192024 -51257.305 73.984333 + 12 0 -19.192546 0 -19.192546 -51130.351 73.970705 + 13 0 -19.193067 0 -19.193067 -51003.406 73.957094 + 14 0 -19.193586 0 -19.193586 -50876.469 73.943502 + 15 0 -19.194103 0 -19.194103 -50749.542 73.929927 + 16 0 -19.19462 0 -19.19462 -50622.625 73.916369 + 17 0 -19.195134 0 -19.195134 -50495.719 73.90283 + 18 0 -19.195648 0 -19.195648 -50368.824 73.889309 + 19 0 -19.19616 0 -19.19616 -50241.942 73.875805 + 20 0 -19.19667 0 -19.19667 -50115.073 73.862319 + 21 0 -19.197179 0 -19.197179 -49988.218 73.848851 + 22 0 -19.197687 0 -19.197687 -49861.378 73.835401 + 23 0 -19.198193 0 -19.198193 -49734.553 73.821968 + 24 0 -19.198698 0 -19.198698 -49607.744 73.808554 + 25 0 -19.199202 0 -19.199202 -49480.953 73.795157 + 26 0 -19.199704 0 -19.199704 -49354.178 73.781779 + 27 0 -19.200204 0 -19.200204 -49227.422 73.768418 + 28 0 -19.200704 0 -19.200704 -49100.685 73.755075 + 29 0 -19.201201 0 -19.201201 -48973.968 73.741751 + 30 0 -19.201698 0 -19.201698 -48847.272 73.728444 + 31 0 -19.202193 0 -19.202193 -48720.597 73.715155 + 32 0 -19.202687 0 -19.202687 -48593.943 73.701884 + 33 0 -19.203179 0 -19.203179 -48467.313 73.688632 + 34 0 -19.20367 0 -19.20367 -48340.706 73.675397 + 35 0 -19.204159 0 -19.204159 -48214.123 73.66218 + 36 0 -19.204647 0 -19.204647 -48087.566 73.648982 + 37 0 -19.205134 0 -19.205134 -47961.034 73.635801 + 38 0 -19.20562 0 -19.20562 -47834.528 73.622639 + 39 0 -19.206104 0 -19.206104 -47708.05 73.609495 + 40 0 -19.206586 0 -19.206586 -47581.599 73.596368 + 41 0 -19.207067 0 -19.207067 -47455.177 73.58326 + 42 0 -19.207547 0 -19.207547 -47328.785 73.570171 + 43 0 -19.208026 0 -19.208026 -47202.423 73.557099 + 44 0 -19.208503 0 -19.208503 -47076.091 73.544045 + 45 0 -19.208979 0 -19.208979 -46949.791 73.53101 + 46 0 -19.209453 0 -19.209453 -46823.524 73.517993 + 47 0 -19.209927 0 -19.209927 -46697.289 73.504994 + 48 0 -19.210398 0 -19.210398 -46571.088 73.492013 + 49 0 -19.210869 0 -19.210869 -46444.922 73.479051 + 50 0 -19.211338 0 -19.211338 -46318.791 73.466107 + 51 0 -19.211806 0 -19.211806 -46192.696 73.453181 + 52 0 -19.212272 0 -19.212272 -46066.637 73.440273 + 53 0 -19.212737 0 -19.212737 -45940.617 73.427384 + 54 0 -19.213201 0 -19.213201 -45814.634 73.414513 + 55 0 -19.213663 0 -19.213663 -45688.69 73.401661 + 56 0 -19.214124 0 -19.214124 -45562.785 73.388826 + 57 0 -19.214584 0 -19.214584 -45436.921 73.37601 + 58 0 -19.215043 0 -19.215043 -45311.098 73.363213 + 59 0 -19.2155 0 -19.2155 -45185.2 73.350434 + 60 0 -19.215956 0 -19.215956 -45059.109 73.337673 + 61 0 -19.21641 0 -19.21641 -44932.827 73.32493 + 62 0 -19.216863 0 -19.216863 -44806.355 73.312206 + 63 0 -19.217315 0 -19.217315 -44679.693 73.299501 + 64 0 -19.217766 0 -19.217766 -44552.844 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-2.6594653e-10 69.587141 + 918 0 -19.324735 0 -19.324735 2.6557988e-10 69.587141 + 919 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 920 0 -19.324735 0 -19.324735 1.6438478e-10 69.587141 + 921 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 922 0 -19.324735 0 -19.324735 1.97462e-10 69.587141 + 923 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 924 0 -19.324735 0 -19.324735 1.6438478e-10 69.587141 + 925 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 926 0 -19.324735 0 -19.324735 1.8463403e-10 69.587141 + 927 0 -19.324735 0 -19.324735 -2.6594653e-10 69.587141 + 928 0 -19.324735 0 -19.324735 2.6557988e-10 69.587141 + 929 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 930 0 -19.324735 0 -19.324735 1.97462e-10 69.587141 + 931 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 932 0 -19.324735 0 -19.324735 2.0473787e-10 69.587141 + 933 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 934 0 -19.324735 0 -19.324735 1.4020437e-10 69.587141 + 935 0 -19.324735 0 -19.324735 -1.321237e-10 69.587141 + 936 0 -19.324735 0 -19.324735 1.4102942e-10 69.587141 + 937 0 -19.324735 0 -19.324735 -1.3839599e-10 69.587141 + 938 0 -19.324735 0 -19.324735 1.97462e-10 69.587141 + 939 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 940 0 -19.324735 0 -19.324735 1.97462e-10 69.587141 + 941 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 942 0 -19.324735 0 -19.324735 1.8463403e-10 69.587141 + 943 0 -19.324735 0 -19.324735 -2.6594653e-10 69.587141 + 944 0 -19.324735 0 -19.324735 2.6557988e-10 69.587141 + 945 0 -19.324735 0 -19.324735 -1.8062456e-10 69.587141 + 946 0 -19.324735 0 -19.324735 2.6557988e-10 69.587141 + 947 0 -19.324735 0 -19.324735 -5.4652952e-11 69.587141 + 948 0 -19.324735 0 -19.324735 -1.7388687e-10 69.587141 + 949 0 -19.324735 0 -19.324735 7.9040473e-11 69.587141 + 950 0 -19.324735 0 -19.324735 2.6077435e-11 69.587141 + 951 0 -19.324735 0 -19.324735 -1.4583492e-10 69.587141 + 952 0 -19.324735 0 -19.324735 3.8122386e-11 69.587141 + 953 0 -19.324735 0 -19.324735 8.3330394e-11 69.587141 + 954 0 -19.324735 0 -19.324735 9.7331804e-11 69.587141 + 955 0 -19.324735 0 -19.324735 -1.4856263e-10 69.587141 + 956 0 -19.324735 0 -19.324735 -1.1950681e-10 69.587141 + 957 0 -19.324735 0 -19.324735 1.0527562e-10 69.587141 + 958 0 -19.324735 0 -19.324735 -3.1738219e-11 69.587141 + 959 0 -19.324735 0 -19.324735 -2.5654851e-10 69.587141 + 960 0 -19.324735 0 -19.324735 2.6069413e-10 69.587141 + 961 0 -19.324735 0 -19.324735 -7.0926996e-11 69.587141 + 962 0 -19.324735 0 -19.324735 -2.8036616e-11 69.587141 + 963 0 -19.324735 0 -19.324735 4.3497955e-11 69.587141 + 964 0 -19.324735 0 -19.324735 -7.906875e-11 69.587141 + 965 0 -19.324735 0 -19.324735 -2.0271122e-10 69.587141 + 966 0 -19.324735 0 -19.324735 -1.0678319e-10 69.587141 + 967 0 -19.324735 0 -19.324735 2.5138888e-10 69.587141 + 968 0 -19.324735 0 -19.324735 1.1761535e-10 69.587141 + 969 0 -19.324735 0 -19.324735 -1.7978739e-10 69.587141 + 970 0 -19.324735 0 -19.324735 1.8962944e-10 69.587141 + 971 0 -19.324735 0 -19.324735 4.3983438e-10 69.587141 + 972 0 -19.324735 0 -19.324735 -3.07083e-10 69.587141 + 973 0 -19.324735 0 -19.324735 4.8521234e-10 69.587141 + 974 0 -19.324735 0 -19.324735 4.4462005e-10 69.587141 + 975 0 -19.324735 0 -19.324735 -3.6498645e-11 69.587141 + 976 0 -19.324735 0 -19.324735 -1.1755724e-10 69.587141 + 977 0 -19.324735 0 -19.324735 2.1756479e-11 69.587141 + 978 0 -19.324735 0 -19.324735 1.5462007e-10 69.587141 + 979 0 -19.324735 0 -19.324735 7.0103758e-11 69.587141 + 980 0 -19.324735 0 -19.324735 -1.0193449e-10 69.587141 + 981 0 -19.324735 0 -19.324735 -7.1809557e-11 69.587141 + 982 0 -19.324735 0 -19.324735 -5.6985557e-11 69.587141 + 983 0 -19.324735 0 -19.324735 5.6739442e-11 69.587141 + 984 0 -19.324735 0 -19.324735 1.7883891e-10 69.587141 + 985 0 -19.324735 0 -19.324735 9.6340326e-11 69.587141 + 986 0 -19.324735 0 -19.324735 -4.5231359e-11 69.587141 + 987 0 -19.324735 0 -19.324735 -1.4721958e-10 69.587141 + 988 0 -19.324735 0 -19.324735 -6.3738109e-11 69.587141 + 989 0 -19.324735 0 -19.324735 6.3122736e-11 69.587141 + 990 0 -19.324735 0 -19.324735 2.3264056e-11 69.587141 + 991 0 -19.324735 0 -19.324735 -1.2229393e-10 69.587141 + 992 0 -19.324735 0 -19.324735 -1.7017685e-10 69.587141 + 993 0 -19.324735 0 -19.324735 -1.0106416e-10 69.587141 + 994 0 -19.324735 0 -19.324735 6.4835043e-11 69.587141 + 995 0 -19.324735 0 -19.324735 6.0174557e-11 69.587141 + 996 0 -19.324735 0 -19.324735 -2.105732e-11 69.587141 + 997 0 -19.324735 0 -19.324735 -2.105732e-11 69.587141 + 998 0 -19.324735 0 -19.324735 1.3048965e-10 69.587141 + 999 0 -19.324735 0 -19.324735 -1.2059437e-10 69.587141 + 1000 0 -19.324735 0 -19.324735 9.2884944e-13 69.587141 + 1001 0 -19.324735 0 -19.324735 1.0842459e-10 69.587141 + 1002 0 -19.324735 0 -19.324735 5.4425559e-11 69.587141 + 1003 0 -19.324735 0 -19.324735 -1.0423739e-10 69.587141 + 1004 0 -19.324735 0 -19.324735 -1.0106416e-10 69.587141 + 1005 0 -19.324735 0 -19.324735 9.7975405e-11 69.587141 + 1006 0 -19.324735 0 -19.324735 6.0174557e-11 69.587141 + 1007 0 -19.324735 0 -19.324735 -2.105732e-11 69.587141 + 1008 0 -19.324735 0 -19.324735 -2.105732e-11 69.587141 + 1009 0 -19.324735 0 -19.324735 1.3048965e-10 69.587141 + 1010 0 -19.324735 0 -19.324735 -1.1632199e-10 69.587141 + 1011 0 -19.324735 0 -19.324735 9.2884944e-13 69.587141 + 1012 0 -19.324735 0 -19.324735 1.0842459e-10 69.587141 + 1013 0 -19.324735 0 -19.324735 1.2877147e-10 69.587141 + 1014 0 -19.324735 0 -19.324735 -1.1241424e-10 69.587141 + 1015 0 -19.324735 0 -19.324735 1.6207207e-10 69.587141 + 1016 0 -19.324735 0 -19.324735 -7.5888735e-11 69.587141 + 1017 0 -19.324735 0 -19.324735 -1.126122e-10 69.587141 + 1018 0 -19.324735 0 -19.324735 2.3238515e-13 69.587141 + 1019 0 -19.324735 0 -19.324735 1.3708162e-10 69.587141 + 1020 0 -19.324735 0 -19.324735 -5.6762563e-11 69.587141 + 1021 0 -19.324735 0 -19.324735 -6.3682194e-11 69.587141 + 1022 0 -19.324735 0 -19.324735 -1.3388689e-10 69.587141 + 1023 0 -19.324735 0 -19.324735 1.8101775e-11 69.587141 + 1024 0 -19.324735 0 -19.324735 8.5692404e-11 69.587141 + 1025 0 -19.324735 0 -19.324735 8.8171868e-11 69.587141 + 1026 0 -19.324735 0 -19.324735 6.7119895e-11 69.587141 + 1027 0 -19.324735 0 -19.324735 -9.2379913e-11 69.587141 + 1028 0 -19.324735 0 -19.324735 -9.2379913e-11 69.587141 + 1029 0 -19.324735 0 -19.324735 6.7119895e-11 69.587141 + 1030 0 -19.324735 0 -19.324735 4.5447835e-11 69.587141 + 1031 0 -19.324735 0 -19.324735 8.6970457e-11 69.587141 + 1032 0 -19.324735 0 -19.324735 -8.0400556e-11 69.587141 + 1033 0 -19.324735 0 -19.324735 -9.7536621e-11 69.587141 + 1034 0 -19.324735 0 -19.324735 -5.6762563e-11 69.587141 + 1035 0 -19.324735 0 -19.324735 6.7119895e-11 69.587141 + 1036 0 -19.324735 0 -19.324735 -8.3027256e-12 69.587141 + 1037 0 -19.324735 0 -19.324735 6.9389313e-11 69.587141 + 1038 0 -19.324735 0 -19.324735 5.8172065e-11 69.587141 + 1039 0 -19.324735 0 -19.324735 -5.7074329e-11 69.587141 + 1040 0 -19.324735 0 -19.324735 7.8619488e-11 69.587141 + 1041 0 -19.324735 0 -19.324735 6.2336579e-11 69.587141 + 1042 0 -19.324735 0 -19.324735 -4.6001569e-12 69.587141 + 1043 0 -19.324735 0 -19.324735 -4.6001569e-12 69.587141 +Loop time of 0.150191 on 4 procs for 1043 steps with 4 atoms + +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -19.1861867348158 -19.3247351111814 -19.3247351111814 + Force two-norm initial, final = 4.5945611 2.9927541e-15 + Force max component initial, final = 3.9200702 1.4432899e-15 + Final line search alpha, max atom move = 1 1.4432899e-15 + Iterations, force evaluations = 1043 1476 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.089089 | 0.089556 | 0.090042 | 0.1 | 59.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.020347 | 0.020795 | 0.021239 | 0.3 | 13.85 +Output | 0.010127 | 0.011086 | 0.012102 | 0.7 | 7.38 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02875 | | | 19.14 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 317.5 ave 318 max 317 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 43 ave 43 max 43 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 86 ave 86 max 86 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 1043 0 -19.324735 0 -19.324735 -4.6001569e-12 69.587141 +Loop time of 2.4425e-06 on 4 procs for 0 steps with 4 atoms + +112.6% 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 | 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 | | 2.442e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 317.5 ave 318 max 317 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 52 ave 52 max 52 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 104 ave 104 max 104 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118377779534 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.9304937210165 A +print "Reference lattice parameter: 2.9304 A" +Reference lattice parameter: 2.9304 A +print "C/A ratio: ${c_to_a}" +C/A ratio: 1.59641567225833 +print "Reference c/a ratio: 1.596" +Reference c/a ratio: 1.596 +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 new file mode 100644 index 0000000000..84513c9cd8 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti beta phase (bcc) + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.27169 +Lattice spacing in x,y,z = 3.27169 3.27169 3.27169 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -9.4401327 0 -9.4401327 -116.39305 +Loop time of 1.843e-06 on 1 procs for 0 steps with 2 atoms + +108.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.843e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 339 ave 339 max 339 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 112 ave 112 max 112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 224 ave 224 max 224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 224 +Ave neighs/atom = 112 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.72006633828534 eV/atom +print "Reference cohesive energy: -4.720 eV/atom" +Reference cohesive energy: -4.720 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 new file mode 100644 index 0000000000..287628ca4f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti beta phase (bcc) + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.27169 +Lattice spacing in x,y,z = 3.27169 3.27169 3.27169 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -9.4401327 0 -9.4401327 -116.39305 +Loop time of 3.81775e-06 on 4 procs for 0 steps with 2 atoms + +91.7% 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 | 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 | | 3.818e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 274.5 ave 275 max 274 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 28 ave 56 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 56 ave 112 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 224 +Ave neighs/atom = 112 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.72006633828534 eV/atom +print "Reference cohesive energy: -4.720 eV/atom" +Reference cohesive energy: -4.720 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 new file mode 100644 index 0000000000..c32d6b82e1 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 @@ -0,0 +1,358 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Ti lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +variable a equal 2.28806 +variable covera equal 1.58111 +variable sqrt3 equal sqrt(3.) +variable theta equal PI/2. +variable cos_theta equal round(cos(${theta})) +variable cos_theta equal round(cos(1.5707963267949)) +variable sin_theta equal round(sin(${theta})) +variable sin_theta equal round(sin(1.5707963267949)) +variable Dx equal 1. +variable Dy equal ${covera} +variable Dy equal 1.58111 +variable Dz equal sqrt(3.) + +lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 1.73205080756888 origin 0.25 0.25 0.15 +Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362 + +variable Xlo equal -round(9./(${a}*${Dx})) +variable Xlo equal -round(9./(2.28806*${Dx})) +variable Xlo equal -round(9./(2.28806*1)) +variable Xhi equal round(9./(${a}*${Dx})) +variable Xhi equal round(9./(2.28806*${Dx})) +variable Xhi equal round(9./(2.28806*1)) +variable Ylo equal -round(9./(${a}*${Dy})) +variable Ylo equal -round(9./(2.28806*${Dy})) +variable Ylo equal -round(9./(2.28806*1.58111)) +variable Yhi equal round(9./(${a}*${Dy})) +variable Yhi equal round(9./(2.28806*${Dy})) +variable Yhi equal round(9./(2.28806*1.58111)) +variable Zlo equal -round(3./(${a}*${Dz})) +variable Zlo equal -round(3./(2.28806*${Dz})) +variable Zlo equal -round(3./(2.28806*1.73205080756888)) +variable Zhi equal round(3./(${a}*${Dz})) +variable Zhi equal round(3./(2.28806*${Dz})) +variable Zhi equal round(3./(2.28806*1.73205080756888)) + +region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 1 0.0 0.0 0.0 + +boundary p p p + +create_box 1 box +Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms + using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 6 5 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.91 | 3.91 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 2099.44698923 141.95084453 2770269.20500733 1849461.67282887 4612443.51948809 -200.92314181 + 10 2099.44698923 136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424 + 20 2099.44698923 140.14870590 2034227.20290597 2181759.00797868 1957240.30079100 -24556.64622746 + 30 2099.44698923 141.93445362 2143757.61334882 2130997.29062662 2194778.91443186 -2919.77630179 + 40 2099.44698923 142.77365516 2147955.66088043 2109635.72653715 2156587.62644743 -14244.60118806 + 50 2099.44698923 142.87043233 2033334.38628842 1937442.59449182 2075504.44620003 37419.59959355 + 60 2099.44698923 142.38830676 2138363.39987139 2004531.45133533 2210079.04632844 -163393.77296844 + 70 2099.44698923 142.29741561 2074195.97510129 2006685.04815304 2111763.84115527 77094.68966752 + 80 2099.44698923 142.49220468 2123101.40630001 2047646.63928723 2197988.27561128 -18271.98124007 + 90 2099.44698923 142.67434162 2223896.82123570 2253076.13758682 2250603.62272739 -114786.38067562 + 100 2099.44698923 144.11596935 2221059.47057083 2166972.05033758 2124132.88128236 14103.01463135 + 110 2099.44698923 144.59582155 2178294.89834435 2136419.99945026 2293362.65352157 83796.79384278 + 120 2099.44698923 145.31467921 2088728.12438738 2073042.17202669 2099497.34361092 18785.33875339 + 130 2099.44698923 145.06214272 2057214.51005684 1975241.78793907 2142250.09678364 12591.75361455 + 140 2099.44698923 146.28976143 2096554.50726649 2077376.79795514 2142990.52207713 -16791.54373987 + 150 2099.44698923 144.80731479 2087150.62646344 2191868.17704541 2168208.12516542 -14365.74162027 + 160 2099.44698923 145.18230276 2159234.15548529 2119660.90885823 2188266.40080029 -80465.21552462 + 170 2099.44698923 145.79888273 2017869.96787267 2064331.04460334 1942513.99043848 25331.49352854 + 180 2099.44698923 146.27160981 2130307.51915743 2094999.33154451 2178097.29660104 62391.17986166 + 190 2099.44698923 146.32542506 2124318.97362109 2214623.30447431 2082878.61285287 14551.72870374 + 200 2099.44698923 145.73872167 2042854.39810477 2024038.60667490 1915826.33988735 -71026.78951866 + 210 2099.44698923 145.76567378 2092101.40121731 1983389.00586440 2303152.30620480 -73909.49622259 + 220 2099.44698923 146.64905192 2090212.25420804 2042184.55471814 2115055.40769140 -153112.46874571 + 230 2099.44698923 147.09048953 2084693.57633067 2031411.25849631 2211349.28026847 77370.54107812 + 240 2099.44698923 147.67316611 2183052.08625830 2223422.27539035 2134808.79708579 -28489.48991570 + 250 2099.44698923 148.33563114 2147367.64640435 2130064.21671482 2202178.16341367 -69592.26170981 + 260 2099.44698923 147.94007981 1960331.05277058 1885808.76208374 1963094.98516125 -289.24405645 + 270 2099.44698923 148.42034721 2136891.59378059 2002250.80794382 2181809.72679711 32919.44001446 + 280 2099.44698923 148.83749934 2113319.01808370 2106791.63397036 2025701.39160803 43863.55367898 + 290 2099.44698923 149.85721025 2066040.01583577 2120594.80937265 2036051.57084164 -7692.46531780 + 300 2099.44698923 150.03859641 2082614.90550468 2214015.24523331 1931114.13280090 52817.44711403 + 310 2099.44698923 150.85669967 2093270.39599199 2118076.67344504 2139048.26633376 -3009.80620143 + 320 2099.44698923 151.22963828 2057003.26630051 2083561.47712713 2044475.74392877 -42775.55603672 + 330 2099.44698923 151.92376487 2096150.72958482 2096966.25519622 2077631.13916708 -23623.04195510 + 340 2099.44698923 150.94303223 2158659.56446188 2248918.94854061 2064783.54241159 28057.02201394 + 350 2099.44698923 151.48570270 2009007.19272355 2029774.48390291 1946683.23920712 41103.40729622 + 360 2099.44698923 151.04700043 2131710.51035485 2006313.64341997 2128298.25183328 -19386.89960103 + 370 2099.44698923 151.63155193 2030431.05605391 2169313.72294362 1950654.21498558 -48250.87403553 + 380 2099.44698923 152.27564582 2112724.20795638 2201066.39129071 2064660.00876207 -176175.94242716 + 390 2099.44698923 151.60008514 2048455.57552609 2038984.66792203 1987442.79478198 6300.94678417 + 400 2099.44698923 152.46359532 2111295.78955163 2161124.71930895 2054186.28584098 -48736.49992155 + 410 2099.44698923 152.65353386 2032631.71992223 2043911.95058528 2023962.04421937 -91803.75805377 + 420 2099.44698923 153.77496201 2121205.94345438 2075797.29485789 2083736.71911992 -4556.74162289 + 430 2099.44698923 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timesteps/s, 5.853 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 86.87 | 86.87 | 86.87 | 0.0 | 99.31 +Neigh | 0.55118 | 0.55118 | 0.55118 | 0.0 | 0.63 +Comm | 0.03131 | 0.03131 | 0.03131 | 0.0 | 0.04 +Output | 0.0056033 | 0.0056033 | 0.0056033 | 0.0 | 0.01 +Modify | 0.0070439 | 0.0070439 | 0.0070439 | 0.0 | 0.01 +Other | | 0.008988 | | | 0.01 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1935 ave 1935 max 1935 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 17836 ave 17836 max 17836 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 35672 ave 35672 max 35672 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 35672 +Ave neighs/atom = 139.34375 +Neighbor list builds = 397 +Dangerous builds = 391 + +Total wall time: 0:01:27 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 new file mode 100644 index 0000000000..76250350af --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 @@ -0,0 +1,358 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Ti lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +variable a equal 2.28806 +variable covera equal 1.58111 +variable sqrt3 equal sqrt(3.) +variable theta equal PI/2. +variable cos_theta equal round(cos(${theta})) +variable cos_theta equal round(cos(1.5707963267949)) +variable sin_theta equal round(sin(${theta})) +variable sin_theta equal round(sin(1.5707963267949)) +variable Dx equal 1. +variable Dy equal ${covera} +variable Dy equal 1.58111 +variable Dz equal sqrt(3.) + +lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 1.73205080756888 origin 0.25 0.25 0.15 +Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362 + +variable Xlo equal -round(9./(${a}*${Dx})) +variable Xlo equal -round(9./(2.28806*${Dx})) +variable Xlo equal -round(9./(2.28806*1)) +variable Xhi equal round(9./(${a}*${Dx})) +variable Xhi equal round(9./(2.28806*${Dx})) +variable Xhi equal round(9./(2.28806*1)) +variable Ylo equal -round(9./(${a}*${Dy})) +variable Ylo equal -round(9./(2.28806*${Dy})) +variable Ylo equal -round(9./(2.28806*1.58111)) +variable Yhi equal round(9./(${a}*${Dy})) +variable Yhi equal round(9./(2.28806*${Dy})) +variable Yhi equal round(9./(2.28806*1.58111)) +variable Zlo equal -round(3./(${a}*${Dz})) +variable Zlo equal -round(3./(2.28806*${Dz})) +variable Zlo equal -round(3./(2.28806*1.73205080756888)) +variable Zhi equal round(3./(${a}*${Dz})) +variable Zhi equal round(3./(2.28806*${Dz})) +variable Zhi equal round(3./(2.28806*1.73205080756888)) + +region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 1 0.0 0.0 0.0 + +boundary p p p + +create_box 1 box +Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms + using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 6 5 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.858 | 3.858 | 3.858 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 2099.44698923 141.95084453 2770269.20500732 1849461.67282887 4612443.51948808 -200.92314181 + 10 2099.44698923 136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424 + 20 2099.44698923 140.14870590 2034227.20290596 2181759.00797869 1957240.30079099 -24556.64622746 + 30 2099.44698923 141.93445362 2143757.61334881 2130997.29062662 2194778.91443186 -2919.77630181 + 40 2099.44698923 142.77365516 2147955.66088040 2109635.72653706 2156587.62644742 -14244.60118813 + 50 2099.44698923 142.87043233 2033334.38628833 1937442.59449175 2075504.44619994 37419.59959355 + 60 2099.44698923 142.38830676 2138363.39987169 2004531.45133575 2210079.04632873 -163393.77296846 + 70 2099.44698923 142.29741561 2074195.97510078 2006685.04815312 2111763.84115463 77094.68966760 + 80 2099.44698923 142.49220468 2123101.40630225 2047646.63928832 2197988.27561440 -18271.98124070 + 90 2099.44698923 142.67434162 2223896.82123525 2253076.13758849 2250603.62272579 -114786.38067492 + 100 2099.44698923 144.11596935 2221059.47057347 2166972.05033401 2124132.88129360 14103.01464350 + 110 2099.44698923 144.59582155 2178294.89836371 2136419.99948096 2293362.65354383 83796.79380109 + 120 2099.44698923 145.31467921 2088728.12433774 2073042.17194525 2099497.34358516 18785.33874898 + 130 2099.44698923 145.06214272 2057214.50998047 1975241.78773798 2142250.09661757 12591.75358550 + 140 2099.44698923 146.28976141 2096554.50714041 2077376.79791019 2142990.52214906 -16791.54385812 + 150 2099.44698923 144.80731478 2087150.62683918 2191868.17773523 2168208.12598483 -14365.74223176 + 160 2099.44698923 145.18230266 2159234.15408580 2119660.90519269 2188266.39986483 -80465.21876555 + 170 2099.44698923 145.79888252 2017869.97022458 2064331.05014382 1942513.99621364 25331.49140276 + 180 2099.44698923 146.27160994 2130307.51823101 2094999.32517748 2178097.30498862 62391.17754372 + 190 2099.44698923 146.32542554 2124318.95029165 2214623.23659909 2082878.63036191 14551.70875737 + 200 2099.44698923 145.73872298 2042854.40973869 2024038.60437399 1915826.45551365 -71026.91764224 + 210 2099.44698923 145.76568225 2092101.45554806 1983388.98993370 2303152.68801411 -73909.73010597 + 220 2099.44698923 146.64904419 2090212.89038279 2042185.53538746 2115055.60532560 -153112.29584318 + 230 2099.44698923 147.09053340 2084690.04858681 2031410.13404116 2211340.69045831 77369.53366492 + 240 2099.44698923 147.67271853 2183052.86060754 2223423.96234103 2134816.50040790 -28488.09896454 + 250 2099.44698923 148.33439298 2147377.33501386 2130068.16925358 2202199.30403281 -69590.71932265 + 260 2099.44698923 147.93766985 1960315.29017707 1885818.49153399 1963070.63466385 -304.74207464 + 270 2099.44698923 148.42074323 2136915.72369958 2002301.03150437 2181853.47259660 32891.51187756 + 280 2099.44698923 148.83182039 2113177.87179107 2106572.69813513 2025541.98226176 43884.75263681 + 290 2099.44698923 149.84123587 2066057.87938847 2120536.41652421 2036036.27802384 -7753.03550030 + 300 2099.44698923 149.93519488 2082917.77052997 2215396.92339865 1930080.36365132 53283.89373792 + 310 2099.44698923 150.75843446 2092470.86960937 2117852.59481063 2136827.27534212 -1569.53945649 + 320 2099.44698923 151.20710387 2058465.58471811 2080842.80934031 2044743.13738705 -50352.29022320 + 330 2099.44698923 152.02079947 2082586.16120456 2077785.24127540 2080243.44467767 -23505.10974102 + 340 2099.44698923 151.94256411 2138640.79109189 2205134.92688846 2073382.51330172 -6346.14896403 + 350 2099.44698923 153.35120137 2049296.08564107 2048099.01481015 2015276.01240142 50311.76483843 + 360 2099.44698923 152.18557005 2179623.03566902 2166151.50942126 2166314.82981672 -9944.36477934 + 370 2099.44698923 153.13753244 2077401.52438283 2112096.89379137 1950942.85039910 47066.87229881 + 380 2099.44698923 153.08647659 2176530.90642283 2261131.27063450 2157678.11405844 -24995.41302255 + 390 2099.44698923 155.24509173 2033974.69202180 2115192.39498879 1952897.09183643 6715.22283440 + 400 2099.44698923 154.20793035 2025032.28456425 2141991.33897200 1914474.96773135 62202.43565548 + 410 2099.44698923 154.94234461 1996133.65762731 1974020.15046901 1996940.07884260 239.74906146 + 420 2099.44698923 154.99405444 2064983.96082068 1918497.27779035 2158170.05680229 5085.80305921 + 430 2099.44698923 153.91000310 2207981.74818522 2278997.68895500 2247746.90343778 60886.21505091 + 440 2099.44698923 153.52617582 2093267.92694548 2111990.93489840 2002795.19296691 35059.46041020 + 450 2099.44698923 153.14138095 2095959.88265135 2028364.62675497 2182407.21039516 64933.12797967 + 460 2099.44698923 153.25625074 1980636.76405223 1956318.99832973 2042506.35203898 -87295.45961447 + 470 2099.44698923 153.32728915 2120132.83496282 2083262.56294551 2085135.52248661 6129.44292274 + 480 2099.44698923 153.73432577 2140771.27971295 2241489.04786541 2050362.67696813 20490.93815606 + 490 2099.44698923 154.27692159 2076056.78527870 2040574.26951869 2135225.80445834 -76411.31637446 + 500 2099.44698923 156.07088715 2099340.68853421 1926544.45359856 2231296.56154476 100291.40590457 + 510 2099.44698923 156.50466217 1949722.86446108 2068961.44409942 1847132.64447129 -47563.38576439 + 520 2099.44698923 157.05444228 2093777.44522219 2146198.75329716 2133612.82068735 74969.01818818 + 530 2099.44698923 157.57378530 2104527.31449801 2132478.65376551 2075541.58207682 -58484.97078342 + 540 2099.44698923 158.67711066 2117188.11928639 2116620.04542569 2078118.06326940 -108065.99501862 + 550 2099.44698923 158.95061927 2059377.86870272 1980498.41740832 2058363.35302214 12860.84028312 + 560 2099.44698923 159.98958129 2057666.66056769 1977984.93347153 2065185.53088059 54024.15044033 + 570 2099.44698923 159.82938743 2209283.92932835 2141727.76739869 2253168.42037035 57168.07730734 + 580 2099.44698923 160.16097815 2201221.88679673 2178123.88556475 2142749.26527583 61567.91933711 + 590 2099.44698923 160.68461330 2108521.35182808 2068005.82535371 2185032.97221020 18721.18664771 + 600 2099.44698923 162.32439834 2129658.75091172 2255216.70574375 2108837.41922890 -13836.98391707 + 610 2099.44698923 161.59493385 2042649.48307440 2167095.12527293 2002424.40351622 184496.43659287 + 620 2099.44698923 163.37579126 2001720.22385182 2017646.37774617 1944251.06205451 5419.38585783 + 630 2099.44698923 163.86255768 2035965.35070677 2019766.48485032 2054473.72390425 78943.70494537 + 640 2099.44698923 164.98964955 2096345.18453820 2085572.52441868 2158684.02722136 -73211.90304728 + 650 2099.44698923 166.09574825 2080338.54888102 2184763.88334292 1977847.56719280 -21877.95251008 + 660 2099.44698923 166.78470666 2103943.86876853 2113693.33900541 2067018.12566842 83968.90841454 + 670 2099.44698923 168.09772723 2133099.93439815 2136351.76181019 2158481.71726508 -13313.79163956 + 680 2099.44698923 168.24486649 2177430.99825555 2265167.61894202 2206396.90534117 43649.68119869 + 690 2099.44698923 168.72695149 2114640.72766706 2176606.84595468 2112852.32216747 -75135.50538539 + 700 2099.44698923 167.88257187 2093408.75342694 2138094.39377127 2136613.02658061 -105002.78835751 + 710 2099.44698923 167.75634361 2066538.30122824 2117042.11369722 2127053.06679536 43149.64771756 + 720 2099.44698923 166.58946581 2094309.01759666 2239754.30443212 2029625.35996886 63112.03159431 + 730 2099.44698923 166.82458260 2212387.31017953 2069677.20132766 2273089.95568754 55495.81333102 + 740 2099.44698923 165.48101689 2050482.40780946 2002755.12864853 2069356.08081930 31111.46287971 + 750 2099.44698923 164.93065730 2031821.24315826 2057364.08940015 2006846.06214236 -29235.03231362 + 760 2099.44698923 167.55334963 1956078.10396709 2100602.68410714 1868246.34151222 111746.57194698 + 770 2099.44698923 168.39695806 2093927.12967641 2222911.23544807 2073684.13756695 724.78522119 + 780 2099.44698923 169.13741803 2113405.67294323 2068943.63268828 2070131.17337881 58270.15640700 + 790 2099.44698923 170.04126917 2143676.56520640 2154078.81069506 2157484.50342236 -67208.32065598 + 800 2099.44698923 169.64262536 2065164.88027578 2111627.03908384 1990069.70409840 34729.31604813 + 810 2099.44698923 169.41046921 2169019.00995649 2167980.87124621 2088519.19924936 -28164.20673609 + 820 2099.44698923 169.72002206 2080619.87196088 2075250.46004936 2042072.67460314 15273.05819778 + 830 2099.44698923 168.53873423 2065563.35937253 1991308.28805170 1970436.12373027 -63515.73878227 + 840 2099.44698923 168.54739036 2021834.03528846 2087060.85031056 1981829.55302620 16779.62572767 + 850 2099.44698923 168.51806378 2077676.80287660 2099539.89217897 2068485.82426508 -20594.45539048 + 860 2099.44698923 169.42743177 2168918.18054087 2202438.58356645 2152716.31762359 59460.58545828 + 870 2099.44698923 169.63322914 2061736.66634498 1980693.36799158 2132979.60310993 -37772.34868626 + 880 2099.44698923 170.45624301 2009837.80636729 2121542.80739179 1949004.88748920 -10569.30134754 + 890 2099.44698923 170.05134939 2074999.66359348 2058354.44538595 2031538.22061471 -1098.08337167 + 900 2099.44698923 170.39823643 2023743.91293888 2065075.43855655 1888090.02912076 -24388.48521299 + 910 2099.44698923 170.10840165 2085537.50942836 2123843.89641577 1979450.97260904 24753.91443210 + 920 2099.44698923 169.64353649 2234137.39358437 2276401.74080511 2251997.23944103 69168.09287445 + 930 2099.44698923 169.65172782 2164960.57659674 2183724.92657521 2277670.21140181 -16283.03733563 + 940 2099.44698923 170.08880747 2090003.76690355 2067828.18872791 1985947.38749894 -46636.99641670 + 950 2099.44698923 170.10007209 2085402.12059787 2025904.51670662 2095090.70767771 4379.16540136 + 960 2099.44698923 169.73573512 2048079.93547907 2029177.27482456 2032824.42395356 -99414.52445129 + 970 2099.44698923 170.31381484 2134456.66727564 2197574.05808945 2019238.01927594 -49549.03174338 + 980 2099.44698923 169.93519776 2095954.63135218 2006353.81451560 2070522.72050992 -39132.35656027 + 990 2099.44698923 169.34251918 2199062.30496746 2271036.01203706 2183327.57703514 -12844.02372210 + 1000 2099.44698923 169.48687415 2133326.89156077 2091816.27216882 2180286.39851527 -75399.94945963 + 1010 2099.44698923 170.82350573 1989902.33773568 2028929.33762507 2036582.25869336 -44608.81790749 + 1020 2099.44698923 170.84747681 2084632.19843771 2021815.40481851 2097936.17779968 -165369.94483763 + 1030 2099.44698923 171.54476258 2018445.33556223 2094290.99720047 1946071.93982764 -21803.48278964 + 1040 2099.44698923 170.99760502 2029574.74922255 2214950.59772551 1945582.19689447 -28710.05219034 + 1050 2099.44698923 170.56722349 2063671.86609354 2118277.87264438 2086683.51900413 35592.64787016 + 1060 2099.44698923 170.59287723 2041724.19959460 2062581.88529502 2035727.52314494 -68477.97740981 + 1070 2099.44698923 170.13946667 2192629.11966175 2116615.52455925 2296794.72323925 -34991.37146033 + 1080 2099.44698923 172.87529380 2149730.17272026 2040105.19448616 2231481.55462672 45737.31876660 + 1090 2099.44698923 171.20364854 2083584.52864307 2112147.15201636 1998850.01081652 3200.57225716 + 1100 2099.44698923 171.50476579 2081337.93949053 2054132.14557166 2166032.32990495 -34611.36323903 + 1110 2099.44698923 171.90824343 2089307.49552335 2247881.94275032 2011426.31741397 14576.63768600 + 1120 2099.44698923 172.25088483 2063628.89443849 2053413.64751150 2155708.69873172 53699.83197868 + 1130 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1969899.65784729 2114989.05392182 -1446.54950096 + 1630 2099.44698923 178.65355420 2115000.46787731 2153834.84690233 2072610.10254879 -21736.36969780 + 1640 2099.44698923 178.24403128 2250722.24195341 2277057.14959255 2228121.11622471 63931.70975535 + 1650 2099.44698923 177.73825100 2099649.19640850 2008291.08587733 2071737.23869837 130856.05736624 + 1660 2099.44698923 179.68875956 2127045.49498063 2085469.61636844 2161913.10918650 -92135.00919330 + 1670 2099.44698923 180.55667528 2117138.02120286 2006310.67581445 2082456.52824916 47887.64051450 + 1680 2099.44698923 180.15098109 2015779.33825653 2099869.66490391 2037307.72370856 41560.65057812 + 1690 2099.44698923 180.42109290 2262229.92431387 2258761.94898087 2341517.28325773 53023.80831488 + 1700 2099.44698923 181.56939092 2114686.40385640 2097597.73379938 2132519.12433336 62470.03252217 + 1710 2099.44698923 180.98182439 2065877.56538358 2281583.18164739 2077258.92485377 8789.60953698 + 1720 2099.44698923 181.41524316 1997790.49045740 2047811.03731431 1977660.27131616 -76379.39820525 + 1730 2099.44698923 181.63682243 2138474.99043751 2052821.96948618 2111663.29888867 70732.70136485 + 1740 2099.44698923 181.96706425 2054876.16085657 1966286.78681424 2057213.42676826 154877.46214825 + 1750 2099.44698923 182.81511610 2081932.57032860 2112012.42831332 2005270.08980726 -10253.46244491 + 1760 2099.44698923 183.06182876 2200930.45658851 2193591.81463303 2186817.29571545 9978.14195706 + 1770 2099.44698923 184.91597257 2093311.91291331 1965812.59350085 2097015.30431495 -53485.96082421 + 1780 2099.44698923 185.08232021 2121914.90835911 2227211.58912185 2073045.88229770 26683.73843320 + 1790 2099.44698923 185.28232055 2084197.80125133 1973875.44420362 2163718.71991542 -46212.17839489 + 1800 2099.44698923 185.67230653 2202772.92720025 2231278.85930786 2202116.33033863 93922.81855164 + 1810 2099.44698923 186.00699005 2025311.94422202 1929914.82161287 2004651.03282933 45831.40733013 + 1820 2099.44698923 186.76479513 2090999.00961502 2062440.54869736 2087485.68028575 33359.93090504 + 1830 2099.44698923 187.05713571 2200161.44946354 2187538.91054014 2304238.85283624 26162.52419947 + 1840 2099.44698923 187.58901882 2227788.20015121 2249069.52962622 2254780.80333135 -8762.36414918 + 1850 2099.44698923 186.63439733 2172173.01566150 2141141.66305651 2188629.16983593 24313.70378564 + 1860 2099.44698923 188.36787481 1961951.45072486 1940210.41410906 2006017.60063594 -67305.37519965 + 1870 2099.44698923 188.97218212 2127178.58310921 2158313.32964119 2131957.97270859 -40213.63788732 + 1880 2099.44698923 189.95480856 2141144.81592369 2110009.41058336 2120085.79594045 41233.52980757 + 1890 2099.44698923 189.22730061 2043840.92109624 1943260.70053470 2103168.13459172 14070.23811626 + 1900 2099.44698923 189.25656120 2080009.67344227 2141461.82739822 2079257.96745045 -67277.73514984 + 1910 2099.44698923 189.16855131 2123973.74132399 2120146.48814410 2102974.69016021 -2673.27986638 + 1920 2099.44698923 189.33300276 2196517.67242417 2196136.58039203 2191634.77825607 -106683.89497667 + 1930 2099.44698923 188.58320256 2178459.38085402 2132538.12243911 2300002.16927822 10933.93690736 + 1940 2099.44698923 189.59058205 2064758.18861534 2070253.67242576 2025795.57085788 -58258.80016159 + 1950 2099.44698923 189.57443060 1996923.95326398 1940312.62789113 1993752.77815092 22515.45323057 + 1960 2099.44698923 189.76615980 2052226.50766685 1974462.07517601 2026126.48403509 72921.02414418 + 1970 2099.44698923 188.93101937 2098087.79388731 1984823.25032871 2032812.88451735 8831.42414509 + 1980 2099.44698923 190.01913472 2077315.15545458 2128505.04892891 1948582.72343352 -17966.59527282 + 1990 2099.44698923 189.64331329 2082677.33328836 2093835.38708313 2100543.87539013 15349.01438063 + 2000 2099.44698923 189.34400614 2075903.58615841 1915030.35717156 2221241.93206397 -69239.70900251 +Loop time of 23.2962 on 4 procs for 2000 steps with 256 atoms + +Performance: 14.835 ns/day, 1.618 hours/ns, 85.851 timesteps/s, 21.978 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.099 | 23.099 | 23.1 | 0.0 | 99.15 +Neigh | 0.1338 | 0.13473 | 0.13581 | 0.2 | 0.58 +Comm | 0.046095 | 0.047331 | 0.048475 | 0.5 | 0.20 +Output | 0.0056511 | 0.0059203 | 0.0067023 | 0.6 | 0.03 +Modify | 0.0025324 | 0.0026458 | 0.0028537 | 0.2 | 0.01 +Other | | 0.006341 | | | 0.03 + +Nlocal: 64 ave 66 max 61 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 1075.75 ave 1093 max 1064 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 4453.5 ave 4642 max 4225 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +FullNghs: 8907 ave 9266 max 8455 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 35628 +Ave neighs/atom = 139.17188 +Neighbor list builds = 396 +Dangerous builds = 386 + +Total wall time: 0:00:23 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 new file mode 100644 index 0000000000..09a6a75d0c --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147029 +Lattice spacing in x,y,z = 4.147029 4.147029 4.147029 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.169864 0 -19.169864 -239.58594 +Loop time of 1.97e-06 on 1 procs for 0 steps with 4 atoms + +152.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.97e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 172 ave 172 max 172 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 344 ave 344 max 344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.79246596281897 eV/atom +print "Reference cohesive energy: -4.792 eV/atom" +Reference cohesive energy: -4.792 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 new file mode 100644 index 0000000000..3c9bcb10aa --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147029 +Lattice spacing in x,y,z = 4.147029 4.147029 4.147029 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.169864 0 -19.169864 -239.58594 +Loop time of 3.42925e-06 on 4 procs for 0 steps with 4 atoms + +87.5% 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 | 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 | | 3.429e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 287 ave 287 max 287 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 86 ave 86 max 86 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.79246596281896 eV/atom +print "Reference cohesive energy: -4.792 eV/atom" +Reference cohesive energy: -4.792 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 new file mode 100644 index 0000000000..86589eef10 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase (hexagonal) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 +Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.734 | 3.734 | 3.734 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.8695224 0 -8.8695224 262.05359 +Loop time of 1.196e-06 on 1 procs for 0 steps with 2 atoms + +167.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.196e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 352 ave 352 max 352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 94 ave 94 max 94 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 188 ave 188 max 188 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 188 +Ave neighs/atom = 94 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.43476118506642 eV/atom +print "Reference cohesive energy: -4.435 eV/atom" +Reference cohesive energy: -4.435 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 new file mode 100644 index 0000000000..8d116a6d9f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 @@ -0,0 +1,92 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase (hexagonal) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 +Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.773 | 3.773 | 3.773 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.8695224 0 -8.8695224 262.05359 +Loop time of 8.48775e-06 on 4 procs for 0 steps with 2 atoms + +82.5% 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 | 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 | | 8.488e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 287.5 ave 288 max 287 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 23.5 ave 47 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 47 ave 94 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 188 +Ave neighs/atom = 94 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.43476118506641 eV/atom +print "Reference cohesive energy: -4.435 eV/atom" +Reference cohesive energy: -4.435 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 new file mode 100644 index 0000000000..d0855fc984 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase + +units metal +boundary p p p + +atom_style atomic +lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 +Lattice spacing in x,y,z = 4.6064061 7.9785257 2.8145141 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 6 atoms + using lattice units in orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 3 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.843 | 3.843 | 3.843 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -29.016539 0 -29.016539 103.20055 +Loop time of 1.858e-06 on 1 procs for 0 steps with 6 atoms + +107.6% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.858e-06 | | |100.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 510 ave 510 max 510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 306 ave 306 max 306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 612 ave 612 max 612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 612 +Ave neighs/atom = 102 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.8360898853642 eV/atom +print "Reference cohesive energy: -4.836 eV/atom" +Reference cohesive energy: -4.836 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 omega.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 new file mode 100644 index 0000000000..4179f4b4df --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase + +units metal +boundary p p p + +atom_style atomic +lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 +Lattice spacing in x,y,z = 4.6064061 7.9785257 2.8145141 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 6 atoms + using lattice units in orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 3 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.74 | 3.74 | 3.74 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -29.016539 0 -29.016539 103.20055 +Loop time of 9.049e-06 on 4 procs for 0 steps with 6 atoms + +77.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.049e-06 | | |100.00 + +Nlocal: 1.5 ave 2 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 374.5 ave 375 max 374 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 76.5 ave 104 max 49 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 153 ave 206 max 100 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 612 +Ave neighs/atom = 102 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.8360898853642 eV/atom +print "Reference cohesive energy: -4.836 eV/atom" +Reference cohesive energy: -4.836 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 omega.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 new file mode 100644 index 0000000000..f62101d5b5 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 1 by 1 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 54 54 54 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.948 | 3.948 | 3.948 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.424e-06 on 1 procs for 0 steps with 1 atoms + +70.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.424e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 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: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 new file mode 100644 index 0000000000..ceb6abf7b7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 2 by 2 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 54 54 54 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1.05 | 1.644 | 3.425 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 3.81e-06 on 4 procs for 0 steps with 1 atoms + +85.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 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 | | 3.81e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0.75 ave 1 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/omega.in b/examples/PACKAGES/meam_sw_spline/Ti/omega.in deleted file mode 100644 index 8e19c6a208..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/omega.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti omega phase - -units metal -boundary p p p - -atom_style atomic -lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.836 eV/atom" -print "====================================================" - -#dump 1 all custom 1 omega.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/single_atom.in b/examples/PACKAGES/meam_sw_spline/Ti/single_atom.in deleted file mode 100644 index 65243de23c..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/single_atom.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti single atom in vacuum - -units metal -boundary f f f - -atom_style atomic -region box block -100 100 -100 100 -100 100 units box -create_box 1 box -create_atoms 1 single 0 0 0 units box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: 0 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/README b/examples/README index b563fd818e..c1c1c7dcd5 100644 --- a/examples/README +++ b/examples/README @@ -78,6 +78,7 @@ flow: Couette and Poiseuille flow in a 2d channel friction: frictional contact of spherical asperities between 2d surfaces gjf: use of fix langevin Gronbech-Jensen/Farago option granregion: use of fix wall/region/gran as boundary on granular particles +grid use of commands which overlay grids on the simulation domain hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid diff --git a/examples/grid/README b/examples/grid/README new file mode 100644 index 0000000000..4d65325308 --- /dev/null +++ b/examples/grid/README @@ -0,0 +1,23 @@ +These input scripts illustrate the use of several commands that +overlay grids on the simulation domain. + +fix ave/grid +compute property/grid +dump grid +dump grid/vtk + +The in.grid.2d and in.grid.3d scripts model simple Lennard Jones +liquids. The in.sph script models SPH water flowing over a dam. All +the scripts use dynamic load balancing to illustrate that the grid +cells can be dynamically partitioned across processors similar to how +particles are. + +To produce output dump files and image files, you will need to +uncomment the various "dump" commands that produce them. The images +show processor subdomains as well as the background grid, colored by +particle counts in each grid cell. + + + + + diff --git a/examples/grid/data.sph b/examples/grid/data.sph new file mode 100644 index 0000000000..9a78b60348 --- /dev/null +++ b/examples/grid/data.sph @@ -0,0 +1,31424 @@ +LAMMPS data file from restart file: timestep = 0, procs = 4 + +15702 atoms + +2 atom types + +0.0000000000000000e+00 4.0010000000000003e+00 xlo xhi +0.0000000000000000e+00 8.0009999999999994e+00 ylo yhi +-1.0000000000000000e-03 1.0000000000000000e-03 zlo zhi + +Masses + +1 0.2 +2 0.1 + +Atoms + +1 2 1.0000000000000000e+03 0.0000000000000000e+00 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 +2 2 1.0000000000000000e+03 0.0000000000000000e+00 1.0000000000000000e+00 7.0710678118654753e-03 7.0710678118654753e-03 0.0000000000000000e+00 0 0 0 +3 2 1.0000000000000000e+03 0.0000000000000000e+00 1.0000000000000000e+00 1.4142135623730951e-02 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tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d & +# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type & +# zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 & +# subbox yes 0.01 + +# run + +thermo 100 + +run 500 diff --git a/examples/grid/in.grid.3d b/examples/grid/in.grid.3d new file mode 100644 index 0000000000..dc67f64cb5 --- /dev/null +++ b/examples/grid/in.grid.3d @@ -0,0 +1,50 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d & +# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type & +# grid f_ave:grid:count view 60 -30 shiny 0.0 & +# subbox yes 0.01 + +# run + +thermo 100 + +run 500 diff --git a/examples/grid/in.sph b/examples/grid/in.sph new file mode 100644 index 0000000000..172b5be7d6 --- /dev/null +++ b/examples/grid/in.sph @@ -0,0 +1,112 @@ +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable nrun equal 15.0/${dt} + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +group water type 1 + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff 1 1 sph/rhosum ${h} + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump & +# id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type & +# adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 & +# center d 0.5 0.5 0.5 size 1024 768 box no 0.0 & +# grid f_ave:grid:count +#variable colors string & +# "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +neighbor ${skin} bin + +run 6000 + diff --git a/examples/grid/log.1Dec22.grid.2d.g++.1 b/examples/grid/log.1Dec22.grid.2d.g++.1 new file mode 100644 index 0000000000..174225b1b9 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.2d.g++.1 @@ -0,0 +1,104 @@ +LAMMPS (3 Nov 2022) +# 2d Lennard-Jones melt + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.5 +Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2500 atoms + using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve +fix 2 all enforce2d + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 51 51 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.6 | 2.6 | 2.6 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -0.99804688 0 0.44137713 -0.58692862 5000 + 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 + 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 + 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 + 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 + 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 +Loop time of 0.0605938 on 1 procs for 500 steps with 2500 atoms + +Performance: 3564723.496 tau/day, 8251.675 timesteps/s, 20.629 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.042252 | 0.042252 | 0.042252 | 0.0 | 69.73 +Neigh | 0.0080564 | 0.0080564 | 0.0080564 | 0.0 | 13.30 +Comm | 0.00092699 | 0.00092699 | 0.00092699 | 0.0 | 1.53 +Output | 5.6077e-05 | 5.6077e-05 | 5.6077e-05 | 0.0 | 0.09 +Modify | 0.0087579 | 0.0087579 | 0.0087579 | 0.0 | 14.45 +Other | | 0.000544 | | | 0.90 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 405 ave 405 max 405 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14487 ave 14487 max 14487 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14487 +Ave neighs/atom = 5.7948 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.2d.g++.12 b/examples/grid/log.1Dec22.grid.2d.g++.12 new file mode 100644 index 0000000000..0e9892e327 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.2d.g++.12 @@ -0,0 +1,105 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 2d Lennard-Jones melt + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.5 +Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + 4 by 3 by 1 MPI processor grid +create_atoms 1 box +Created 2500 atoms + using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve +fix 2 all enforce2d + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 51 51 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.546 | 2.573 | 2.595 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -0.99804687 0 0.44137713 -0.58692863 5000 + 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 + 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 + 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 + 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 + 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 +Loop time of 0.0234746 on 12 procs for 500 steps with 2500 atoms + +Performance: 9201451.891 tau/day, 21299.657 timesteps/s, 53.249 Matom-step/s +99.2% CPU use with 12 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0037768 | 0.006317 | 0.0074702 | 1.7 | 26.91 +Neigh | 0.0010967 | 0.0013082 | 0.0014397 | 0.3 | 5.57 +Comm | 0.0096964 | 0.011159 | 0.0145 | 1.7 | 47.54 +Output | 9.5604e-05 | 0.00012067 | 0.00016341 | 0.0 | 0.51 +Modify | 0.0034389 | 0.0039338 | 0.0041602 | 0.4 | 16.76 +Other | | 0.0006358 | | | 2.71 + +Nlocal: 208.333 ave 210 max 207 min +Histogram: 2 0 0 6 0 0 2 0 0 2 +Nghost: 137.333 ave 155 max 121 min +Histogram: 1 1 2 1 3 1 0 0 1 2 +Neighs: 1207.25 ave 1253 max 1169 min +Histogram: 2 1 2 0 3 1 0 0 1 2 + +Total # of neighbors = 14487 +Ave neighs/atom = 5.7948 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.2d.g++.4 b/examples/grid/log.1Dec22.grid.2d.g++.4 new file mode 100644 index 0000000000..06e17d7bb1 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.2d.g++.4 @@ -0,0 +1,105 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 2d Lennard-Jones melt + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.5 +Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 2500 atoms + using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve +fix 2 all enforce2d + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 51 51 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.555 | 2.556 | 2.557 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -0.99804687 0 0.44137712 -0.58692863 5000 + 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 + 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 + 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 + 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 + 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 +Loop time of 0.031365 on 4 procs for 500 steps with 2500 atoms + +Performance: 6886659.462 tau/day, 15941.341 timesteps/s, 39.853 Matom-step/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0098202 | 0.01197 | 0.018294 | 3.3 | 38.16 +Neigh | 0.0023502 | 0.0025479 | 0.0030895 | 0.6 | 8.12 +Comm | 0.0046956 | 0.012744 | 0.015481 | 4.1 | 40.63 +Output | 5.6153e-05 | 6.3163e-05 | 7.3849e-05 | 0.0 | 0.20 +Modify | 0.0032687 | 0.0036046 | 0.0046066 | 1.0 | 11.49 +Other | | 0.0004358 | | | 1.39 + +Nlocal: 625 ave 627 max 623 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 212 ave 216 max 207 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 3621.75 ave 3673 max 3585 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 14487 +Ave neighs/atom = 5.7948 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.3d.g++.1 b/examples/grid/log.1Dec22.grid.3d.g++.1 new file mode 100644 index 0000000000..603189c013 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.3d.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (3 Nov 2022) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.072 | 3.072 | 3.072 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 + 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 + 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 + 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 + 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 + 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 +Loop time of 0.531792 on 1 procs for 500 steps with 4000 atoms + +Performance: 406174.160 tau/day, 940.218 timesteps/s, 3.761 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.42996 | 0.42996 | 0.42996 | 0.0 | 80.85 +Neigh | 0.082407 | 0.082407 | 0.082407 | 0.0 | 15.50 +Comm | 0.007947 | 0.007947 | 0.007947 | 0.0 | 1.49 +Output | 8.9375e-05 | 8.9375e-05 | 8.9375e-05 | 0.0 | 0.02 +Modify | 0.009507 | 0.009507 | 0.009507 | 0.0 | 1.79 +Other | | 0.001879 | | | 0.35 + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5657 ave 5657 max 5657 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 149883 ave 149883 max 149883 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 149883 +Ave neighs/atom = 37.47075 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.3d.g++.10 b/examples/grid/log.1Dec22.grid.3d.g++.10 new file mode 100644 index 0000000000..816db23d5d --- /dev/null +++ b/examples/grid/log.1Dec22.grid.3d.g++.10 @@ -0,0 +1,103 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + 1 by 2 by 5 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.613 | 2.651 | 2.686 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 + 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 + 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 + 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 + 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 + 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 +Loop time of 0.192284 on 10 procs for 500 steps with 4000 atoms + +Performance: 1123340.176 tau/day, 2600.324 timesteps/s, 10.401 Matom-step/s +94.0% CPU use with 10 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.059331 | 0.090145 | 0.11296 | 7.8 | 46.88 +Neigh | 0.0129 | 0.016371 | 0.019414 | 2.1 | 8.51 +Comm | 0.048952 | 0.07696 | 0.1131 | 9.9 | 40.02 +Output | 0.00012204 | 0.00013855 | 0.00019358 | 0.0 | 0.07 +Modify | 0.0053527 | 0.0062584 | 0.0070699 | 0.9 | 3.25 +Other | | 0.00241 | | | 1.25 + +Nlocal: 400 ave 402 max 398 min +Histogram: 2 0 1 0 0 3 0 3 0 1 +Nghost: 1709.1 ave 1774 max 1663 min +Histogram: 1 2 4 0 0 0 0 0 1 2 +Neighs: 14988.3 ave 15609 max 14496 min +Histogram: 3 1 0 0 1 1 1 2 0 1 + +Total # of neighbors = 149883 +Ave neighs/atom = 37.47075 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.3d.g++.4 b/examples/grid/log.1Dec22.grid.3d.g++.4 new file mode 100644 index 0000000000..d302d9ab2e --- /dev/null +++ b/examples/grid/log.1Dec22.grid.3d.g++.4 @@ -0,0 +1,103 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.748 | 2.797 | 2.844 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 + 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 + 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 + 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 + 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 + 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 +Loop time of 0.198482 on 4 procs for 500 steps with 4000 atoms + +Performance: 1088259.442 tau/day, 2519.119 timesteps/s, 10.076 Matom-step/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13322 | 0.13586 | 0.13838 | 0.5 | 68.45 +Neigh | 0.027201 | 0.027464 | 0.027811 | 0.1 | 13.84 +Comm | 0.025899 | 0.028681 | 0.031618 | 1.4 | 14.45 +Output | 7.6799e-05 | 8.8378e-05 | 0.00011635 | 0.0 | 0.04 +Modify | 0.0050217 | 0.0051246 | 0.0053789 | 0.2 | 2.58 +Other | | 0.001269 | | | 0.64 + +Nlocal: 1000 ave 1002 max 998 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 2797.75 ave 2810 max 2790 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 37470.8 ave 38366 max 36995 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 149883 +Ave neighs/atom = 37.47075 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.sph.g++.1 b/examples/grid/log.1Dec22.sph.g++.1 new file mode 100644 index 0000000000..a0d2f4260d --- /dev/null +++ b/examples/grid/log.1Dec22.sph.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (3 Nov 2022) +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph +Reading data file ... + orthogonal box = (0 0 -0.001) to (4.001 8.001 0.001) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 15702 atoms + reading velocities ... + 15702 velocities + read_data CPU = 0.037 seconds + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable dt equal 0.1*0.03/${c} +variable dt equal 0.1*0.03/10 +variable nrun equal 15.0/${dt} +variable nrun equal 15.0/0.0003 + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +6000 atoms in group bc +group water type 1 +9702 atoms in group water + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 0.03 +pair_coeff 1 1 sph/rhosum ${h} +pair_coeff 1 1 sph/rhosum 0.03 + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut +Deleted 3174 atoms, new total = 12528 + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box +fix dtfix all dt/reset 1 NULL 0.0003 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump # id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type # adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 # center d 0.5 0.5 0.5 size 1024 768 box no 0.0 # grid f_ave:grid:count +#variable colors string # "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +variable skin equal 0.3*0.03 +neighbor ${skin} bin +neighbor 0.009 bin + +run 6000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.039 + ghost atom cutoff = 0.039 + binsize = 0.0195, bins = 205 411 1 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair sph/rhosum, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sph/taitwater, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.755 | 6.755 | 6.755 Mbytes + Step KinEng c_esph v_etot f_gfix Press Time f_dtfix + 0 0 0 19320.854 19320.854 -3.624517 0 0 + 500 1274.8192 226.44643 19320.367 17819.101 754.35811 0.14057754 500 + 1000 2793.9358 410.18897 19320.367 16116.242 1184.8364 0.21912692 1000 + 1500 4227.2566 547.60309 19320.367 14545.508 1290.9567 0.27943572 1500 + 2000 5515.6545 763.42902 19320.367 13041.284 1468.5449 0.33279685 2000 + 2500 6595.5906 1087.0212 19320.368 11637.756 1878.9882 0.38198106 2500 + 3000 7053.147 1574.0538 19320.369 10693.168 2250.759 0.41605101 3000 + 3500 7396.4079 2058.4224 19320.369 9865.539 2517.1665 0.45034972 3500 + 4000 7690.0468 2419.389 19320.369 9210.9336 2615.8142 0.48685712 4000 + 4500 7986.5331 2529.7094 19320.369 8804.1268 2453.9595 0.52464306 4500 + 5000 8206.3658 2497.1242 19320.369 8616.879 1998.6296 0.56308208 5000 + 5500 8264.0602 2487.5778 19320.369 8568.7309 1614.3683 0.60225589 5500 + 6000 8185.7128 2570.3178 19320.369 8564.3383 1463.8307 0.64295437 6000 +Loop time of 22.4589 on 1 procs for 6000 steps with 12528 atoms + +Performance: 1919.324 tau/day, 267.155 timesteps/s, 3.347 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.365 | 15.365 | 15.365 | 0.0 | 68.41 +Neigh | 5.2774 | 5.2774 | 5.2774 | 0.0 | 23.50 +Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.10 +Output | 0.0011944 | 0.0011944 | 0.0011944 | 0.0 | 0.01 +Modify | 1.6991 | 1.6991 | 1.6991 | 0.0 | 7.57 +Other | | 0.09478 | | | 0.42 + +Nlocal: 12528 ave 12528 max 12528 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: 153317 ave 153317 max 153317 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 153317 +Ave neighs/atom = 12.237947 +Neighbor list builds = 1200 +Dangerous builds not checked + +Total wall time: 0:00:22 diff --git a/examples/grid/log.1Dec22.sph.g++.12 b/examples/grid/log.1Dec22.sph.g++.12 new file mode 100644 index 0000000000..b2890cee3b --- /dev/null +++ b/examples/grid/log.1Dec22.sph.g++.12 @@ -0,0 +1,194 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph +Reading data file ... + orthogonal box = (0 0 -0.001) to (4.001 8.001 0.001) + 3 by 4 by 1 MPI processor grid + reading atoms ... + 15702 atoms + reading velocities ... + 15702 velocities + read_data CPU = 0.075 seconds + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable dt equal 0.1*0.03/${c} +variable dt equal 0.1*0.03/10 +variable nrun equal 15.0/${dt} +variable nrun equal 15.0/0.0003 + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +6000 atoms in group bc +group water type 1 +9702 atoms in group water + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 0.03 +pair_coeff 1 1 sph/rhosum ${h} +pair_coeff 1 1 sph/rhosum 0.03 + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut +Deleted 3174 atoms, new total = 12528 + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box +fix dtfix all dt/reset 1 NULL 0.0003 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump # id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type # adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 # center d 0.5 0.5 0.5 size 1024 768 box no 0.0 # grid f_ave:grid:count +#variable colors string # "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +variable skin equal 0.3*0.03 +neighbor ${skin} bin +neighbor 0.009 bin + +run 6000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.039 + ghost atom cutoff = 0.039 + binsize = 0.0195, bins = 205 411 1 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair sph/rhosum, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sph/taitwater, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.06 | 5.302 | 6.72 Mbytes + Step KinEng c_esph v_etot f_gfix Press Time f_dtfix + 0 0 0 19320.854 19320.854 -3.624517 0 0 + 500 1274.8192 226.44643 19320.367 17819.101 754.35811 0.14057754 500 + 1000 2793.9358 410.18897 19320.367 16116.242 1184.8364 0.21912692 1000 + 1500 4227.2566 547.60309 19320.367 14545.508 1290.9567 0.27943572 1500 + 2000 5515.6545 763.42902 19320.367 13041.284 1468.5449 0.33279685 2000 + 2500 6595.5906 1087.0212 19320.368 11637.756 1878.9882 0.38198106 2500 + 3000 7053.147 1574.0538 19320.369 10693.168 2250.759 0.41605101 3000 + 3500 7396.4079 2058.4224 19320.369 9865.539 2517.1665 0.45034972 3500 + 4000 7690.0468 2419.389 19320.369 9210.9336 2615.8142 0.48685712 4000 + 4500 7986.5331 2529.7094 19320.369 8804.1268 2453.9595 0.52464306 4500 + 5000 8206.3658 2497.1242 19320.369 8616.879 1998.6296 0.56308208 5000 + 5500 8264.0602 2487.5778 19320.369 8568.7309 1614.3683 0.60225589 5500 + 6000 8185.7128 2570.3178 19320.369 8564.3383 1463.8307 0.64295437 6000 +Loop time of 5.47224 on 12 procs for 6000 steps with 12528 atoms + +Performance: 7877.181 tau/day, 1096.443 timesteps/s, 13.736 Matom-step/s +99.2% CPU use with 12 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8469 | 3.1632 | 3.4316 | 11.3 | 57.80 +Neigh | 0.56431 | 0.78494 | 0.95346 | 14.2 | 14.34 +Comm | 0.4559 | 0.89439 | 1.4747 | 35.4 | 16.34 +Output | 0.0005864 | 0.00060563 | 0.00074071 | 0.0 | 0.01 +Modify | 0.51006 | 0.57563 | 0.65636 | 4.9 | 10.52 +Other | | 0.05352 | | | 0.98 + +Nlocal: 1044 ave 1046 max 1043 min +Histogram: 2 0 0 9 0 0 0 0 0 1 +Nghost: 244.75 ave 320 max 120 min +Histogram: 2 1 0 1 0 0 1 1 1 5 +Neighs: 12776.4 ave 16885 max 9467 min +Histogram: 1 1 1 2 3 1 0 2 0 1 + +Total # of neighbors = 153317 +Ave neighs/atom = 12.237947 +Neighbor list builds = 1200 +Dangerous builds not checked + +Total wall time: 0:00:05 diff --git a/examples/grid/log.1Dec22.sph.g++.4 b/examples/grid/log.1Dec22.sph.g++.4 new file mode 100644 index 0000000000..621249ed3a --- /dev/null +++ b/examples/grid/log.1Dec22.sph.g++.4 @@ -0,0 +1,194 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph +Reading data file ... + orthogonal box = (0 0 -0.001) to (4.001 8.001 0.001) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 15702 atoms + reading velocities ... + 15702 velocities + read_data CPU = 0.043 seconds + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable dt equal 0.1*0.03/${c} +variable dt equal 0.1*0.03/10 +variable nrun equal 15.0/${dt} +variable nrun equal 15.0/0.0003 + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +6000 atoms in group bc +group water type 1 +9702 atoms in group water + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 0.03 +pair_coeff 1 1 sph/rhosum ${h} +pair_coeff 1 1 sph/rhosum 0.03 + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut +Deleted 3174 atoms, new total = 12528 + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box +fix dtfix all dt/reset 1 NULL 0.0003 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump # id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type # adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 # center d 0.5 0.5 0.5 size 1024 768 box no 0.0 # grid f_ave:grid:count +#variable colors string # "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +variable skin equal 0.3*0.03 +neighbor ${skin} bin +neighbor 0.009 bin + +run 6000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.039 + ghost atom cutoff = 0.039 + binsize = 0.0195, bins = 205 411 1 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair sph/rhosum, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sph/taitwater, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.607 | 5.957 | 6.474 Mbytes + Step KinEng c_esph v_etot f_gfix Press Time f_dtfix + 0 0 0 19320.854 19320.854 -3.624517 0 0 + 500 1274.8192 226.44643 19320.367 17819.101 754.35811 0.14057754 500 + 1000 2793.9358 410.18897 19320.367 16116.242 1184.8364 0.21912692 1000 + 1500 4227.2566 547.60309 19320.367 14545.508 1290.9567 0.27943572 1500 + 2000 5515.6545 763.42902 19320.367 13041.284 1468.5449 0.33279685 2000 + 2500 6595.5906 1087.0212 19320.368 11637.756 1878.9882 0.38198106 2500 + 3000 7053.147 1574.0538 19320.369 10693.168 2250.759 0.41605101 3000 + 3500 7396.4079 2058.4224 19320.369 9865.539 2517.1665 0.45034972 3500 + 4000 7690.0468 2419.389 19320.369 9210.9336 2615.8142 0.48685712 4000 + 4500 7986.5331 2529.7094 19320.369 8804.1268 2453.9595 0.52464306 4500 + 5000 8206.3658 2497.1242 19320.369 8616.879 1998.6296 0.56308208 5000 + 5500 8264.0602 2487.5778 19320.369 8568.7309 1614.3683 0.60225589 5500 + 6000 8185.7128 2570.3178 19320.369 8564.3383 1463.8307 0.64295437 6000 +Loop time of 8.44486 on 4 procs for 6000 steps with 12528 atoms + +Performance: 5104.390 tau/day, 710.492 timesteps/s, 8.901 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.3618 | 5.4752 | 5.5857 | 3.5 | 64.83 +Neigh | 1.607 | 1.7333 | 1.8496 | 6.6 | 20.53 +Comm | 0.36438 | 0.60163 | 0.70886 | 18.0 | 7.12 +Output | 0.00062026 | 0.00064412 | 0.00071499 | 0.0 | 0.01 +Modify | 0.57676 | 0.59785 | 0.60941 | 1.6 | 7.08 +Other | | 0.03618 | | | 0.43 + +Nlocal: 3132 ave 3134 max 3131 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 248.25 ave 333 max 165 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 38329.2 ave 41127 max 35425 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 153317 +Ave neighs/atom = 12.237947 +Neighbor list builds = 1200 +Dangerous builds not checked + +Total wall time: 0:00:08 diff --git a/examples/mc/FeCu.pasianot.eamfs b/examples/mc/FeCu.pasianot.eamfs new file mode 100644 index 0000000000..a5633bacaf --- /dev/null +++ b/examples/mc/FeCu.pasianot.eamfs @@ -0,0 +1,9007 @@ +Fe-Cu potential by Pasianot and Malerba, JNM 360, 118 (2007) +Fe potential by Mendelev, Cu potential by Mishin +PE, 05/27/2009 +2 Fe Cu +5000 0.3000000000E-02 5000 0.1101358000E-02 5.506790000 +26 55.847 2.8553 BCC + 0.000000000000000e+00 -2.502338715878852e-01 -3.915852477615788e-01 -4.541520341263603e-01 -5.270235795086948e-01 + -5.820137813191907e-01 -6.334511319245772e-01 -6.793141998726575e-01 -7.215324706414761e-01 -7.606131975312557e-01 + -7.970827725223445e-01 -8.313329919387222e-01 -8.636549303943222e-01 -8.942886450128376e-01 -9.234251076248214e-01 + -9.512229825062409e-01 -9.778144791806214e-01 -1.003311523498760e+00 -1.027809755065672e+00 -1.051391697497198e+00 + -1.074129154477209e+00 -1.096085058497037e+00 -1.117314932647117e+00 -1.137868055905411e+00 -1.157788403784776e+00 + -1.177115413961566e+00 -1.195884611609660e+00 -1.214128134799185e+00 -1.231875173682360e+00 -1.249152335150178e+00 + 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1.937705190701948e-10 6.137307387111768e-11 1.213548138731746e-11 7.592420426160233e-13 diff --git a/examples/mc/in.sgcmc.eam b/examples/mc/in.sgcmc.eam new file mode 100644 index 0000000000..c649da8e8f --- /dev/null +++ b/examples/mc/in.sgcmc.eam @@ -0,0 +1,48 @@ +# general variables +variable temperature equal 700 +variable size equal 20 + +# variables for 'fix sgcmc' +variable nsteps_mc equal 100 +variable swap_fraction equal 0.2 +variable temperature_mc equal ${temperature} +variable deltamu equal -0.70 +variable target_concentration equal 0.02 +variable kappa equal 1e3 + +# general settings +units metal +atom_style atomic + +# set up structure +boundary p p p +lattice bcc 2.88 +region box block 0 ${size} 0 ${size} 0 ${size} +create_box 2 box +create_atoms 1 box +reset_timestep 0 +timestep 0.0025 + +# set up interaction +pair_style eam/fs +pair_coeff * * FeCu.pasianot.eamfs Fe Cu + +# initialize velocities +variable double_temp equal ${temperature}*2 +velocity all create ${double_temp} 428459 dist gaussian + +# what and how to run +fix integrate all npt & + temp ${temperature} ${temperature} 1.7 & + aniso 0.0 0.0 1.5 +fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} & + randseed 324234 & + variance ${kappa} ${target_concentration} + +# set up output +thermo 100 +thermo_style custom step temp atoms pe press & + lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] +#dump 1 all custom 200 mc.*.dump id type x y z + +run 2000 diff --git a/examples/mc/log.13Dec22.sgcmc.eam.g++.1 b/examples/mc/log.13Dec22.sgcmc.eam.g++.1 new file mode 100644 index 0000000000..4c242f266a --- /dev/null +++ b/examples/mc/log.13Dec22.sgcmc.eam.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) + using 1 OpenMP thread(s) per MPI task +# general variables +variable temperature equal 700 +variable size equal 20 + +# variables for 'fix sgcmc' +variable nsteps_mc equal 100 +variable swap_fraction equal 0.2 +variable temperature_mc equal ${temperature} +variable temperature_mc equal 700 +variable deltamu equal -0.70 +variable target_concentration equal 0.02 +variable kappa equal 1e3 + +# general settings +units metal +atom_style atomic + +# set up structure +boundary p p p +lattice bcc 2.88 +Lattice spacing in x,y,z = 2.88 2.88 2.88 +region box block 0 ${size} 0 ${size} 0 ${size} +region box block 0 20 0 ${size} 0 ${size} +region box block 0 20 0 20 0 ${size} +region box block 0 20 0 20 0 20 +create_box 2 box +Created orthogonal box = (0 0 0) to (57.6 57.6 57.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 16000 atoms + using lattice units in orthogonal box = (0 0 0) to (57.6 57.6 57.6) + create_atoms CPU = 0.001 seconds +reset_timestep 0 +timestep 0.0025 + +# set up interaction +pair_style eam/fs +pair_coeff * * FeCu.pasianot.eamfs Fe Cu + +# initialize velocities +variable double_temp equal ${temperature}*2 +variable double_temp equal 700*2 +velocity all create ${double_temp} 428459 dist gaussian +velocity all create 1400 428459 dist gaussian + +# what and how to run +fix integrate all npt temp ${temperature} ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 700 1.7 aniso 0.0 0.0 1.5 +fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 0.02 + SGC - Number of MD timesteps: 100 + SGC - Fraction of swap atoms: 0.2 + SGC - Temperature: %f + SGC - Chemical potential of species 2: -0.7 + SGC - Random number seed: 324234 + SGC - Kappa: 1000 + SGC - Target concentration of species 2: 0.02 + SGC - Target concentration of species 1: 0.98 + +# set up output +thermo 100 +thermo_style custom step temp atoms pe press lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] +#dump 1 all custom 200 mc.*.dump id type x y z + +run 2000 + SGC - Interaction radius: 5.50679 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 16 16 16 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix sgcmc, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes + Step Temp Atoms PotEng Press Lx Ly Lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] + 0 1400 16000 -65889.786 -28854.541 57.6 57.6 57.6 0 0 1 0 + 100 734.32713 16000 -64514.143 5439.4277 57.327173 57.322333 57.318848 12 3188 0.99925 0.00075 + 200 678.63428 16000 -64386.224 -920.7819 57.423954 57.409111 57.412727 22 3178 0.997875 0.002125 + 300 683.24749 16000 -64370.598 -1609.0429 57.427441 57.424568 57.426831 20 3180 0.996625 0.003375 + 400 689.28007 16000 -64359.115 2489.3933 57.376537 57.379856 57.372895 27 3173 0.9949375 0.0050625 + 500 693.85333 16000 -64337.222 -1935.9815 57.435754 57.43493 57.427453 18 3182 0.9938125 0.0061875 + 600 693.52855 16000 -64314.465 380.8264 57.410314 57.397604 57.408337 21 3179 0.9925 0.0075 + 700 690.62721 16000 -64284.369 208.21986 57.412407 57.407285 57.410684 31 3169 0.9905625 0.0094375 + 800 687.08129 16000 -64244.443 -936.31731 57.425765 57.438983 57.421321 31 3169 0.988625 0.011375 + 900 696.07347 16000 -64230.523 932.65537 57.414588 57.413865 57.402817 27 3173 0.9869375 0.0130625 + 1000 691.70667 16000 -64194.151 -690.02055 57.429033 57.420053 57.443245 23 3177 0.9855 0.0145 + 1100 691.21797 16000 -64169.016 -86.623524 57.42147 57.424262 57.436841 35 3165 0.9833125 0.0166875 + 1200 691.27155 16000 -64134.443 411.68129 57.425111 57.432481 57.4118 42 3158 0.9806875 0.0193125 + 1300 693.76194 16000 -64098.615 -943.9013 57.446704 57.448382 57.440727 64 3136 0.9800625 0.0199375 + 1400 691.16411 16000 -64080.423 1248.7921 57.417118 57.409651 57.435099 104 3096 0.9799375 0.0200625 + 1500 694.49681 16000 -64084.428 -179.5269 57.440533 57.432581 57.434409 68 3132 0.9799375 0.0200625 + 1600 697.58329 16000 -64089.682 -761.14401 57.450616 57.450654 57.422293 97 3103 0.98 0.02 + 1700 697.57549 16000 -64090.2 1370.3938 57.399319 57.423969 57.426788 85 3115 0.9801875 0.0198125 + 1800 694.18435 16000 -64083.812 -1381.5398 57.446114 57.438096 57.475109 84 3116 0.9799375 0.0200625 + 1900 702.82577 16000 -64096.005 918.83968 57.452789 57.404638 57.408161 70 3130 0.9799375 0.0200625 + 2000 696.02963 16000 -64080.059 276.99031 57.443085 57.452012 57.403928 81 3119 0.980125 0.019875 +Loop time of 48.793 on 1 procs for 2000 steps with 16000 atoms + +Performance: 8.854 ns/day, 2.711 hours/ns, 40.989 timesteps/s, 655.831 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 47.46 | 47.46 | 47.46 | 0.0 | 97.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.27 +Output | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.00 +Modify | 1.0996 | 1.0996 | 1.0996 | 0.0 | 2.25 +Other | | 0.0993 | | | 0.20 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17201 ave 17201 max 17201 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.344e+06 ave 1.344e+06 max 1.344e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.688e+06 ave 2.688e+06 max 2.688e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2688000 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:48 diff --git a/examples/mc/log.13Dec22.sgcmc.eam.g++.4 b/examples/mc/log.13Dec22.sgcmc.eam.g++.4 new file mode 100644 index 0000000000..403a40ebae --- /dev/null +++ b/examples/mc/log.13Dec22.sgcmc.eam.g++.4 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) + using 1 OpenMP thread(s) per MPI task +# general variables +variable temperature equal 700 +variable size equal 20 + +# variables for 'fix sgcmc' +variable nsteps_mc equal 100 +variable swap_fraction equal 0.2 +variable temperature_mc equal ${temperature} +variable temperature_mc equal 700 +variable deltamu equal -0.70 +variable target_concentration equal 0.02 +variable kappa equal 1e3 + +# general settings +units metal +atom_style atomic + +# set up structure +boundary p p p +lattice bcc 2.88 +Lattice spacing in x,y,z = 2.88 2.88 2.88 +region box block 0 ${size} 0 ${size} 0 ${size} +region box block 0 20 0 ${size} 0 ${size} +region box block 0 20 0 20 0 ${size} +region box block 0 20 0 20 0 20 +create_box 2 box +Created orthogonal box = (0 0 0) to (57.6 57.6 57.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 16000 atoms + using lattice units in orthogonal box = (0 0 0) to (57.6 57.6 57.6) + create_atoms CPU = 0.001 seconds +reset_timestep 0 +timestep 0.0025 + +# set up interaction +pair_style eam/fs +pair_coeff * * FeCu.pasianot.eamfs Fe Cu + +# initialize velocities +variable double_temp equal ${temperature}*2 +variable double_temp equal 700*2 +velocity all create ${double_temp} 428459 dist gaussian +velocity all create 1400 428459 dist gaussian + +# what and how to run +fix integrate all npt temp ${temperature} ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 700 1.7 aniso 0.0 0.0 1.5 +fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 0.02 + SGC - Number of MD timesteps: 100 + SGC - Fraction of swap atoms: 0.2 + SGC - Temperature: %f + SGC - Chemical potential of species 2: -0.7 + SGC - Random number seed: 324234 + SGC - Kappa: 1000 + SGC - Target concentration of species 2: 0.02 + SGC - Target concentration of species 1: 0.98 + +# set up output +thermo 100 +thermo_style custom step temp atoms pe press lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] +#dump 1 all custom 200 mc.*.dump id type x y z + +run 2000 + SGC - Interaction radius: 5.50679 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 16 16 16 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix sgcmc, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.809 | 7.809 | 7.809 Mbytes + Step Temp Atoms PotEng Press Lx Ly Lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] + 0 1400 16000 -65889.786 -28854.541 57.6 57.6 57.6 0 0 1 0 + 100 741.39222 16000 -64528.923 5317.2919 57.324639 57.32318 57.314928 19 3181 0.9988125 0.0011875 + 200 691.21024 16000 -64405.429 -1238.5107 57.421346 57.415516 57.412006 16 3184 0.9978125 0.0021875 + 300 686.85178 16000 -64377.312 -1816.799 57.424469 57.424335 57.425065 25 3175 0.996375 0.003625 + 400 690.93203 16000 -64358.609 2211.7763 57.376246 57.38185 57.381742 16 3184 0.995375 0.004625 + 500 696.77972 16000 -64350.3 -1583.8383 57.432929 57.426928 57.425935 22 3178 0.994125 0.005875 + 600 694.13567 16000 -64320.831 144.2514 57.420097 57.403531 57.401394 19 3181 0.9930625 0.0069375 + 700 691.79625 16000 -64295.155 384.47869 57.410637 57.412957 57.40707 25 3175 0.991625 0.008375 + 800 692.12887 16000 -64270.053 -764.91901 57.415576 57.43037 57.428708 21 3179 0.9903125 0.0096875 + 900 693.26555 16000 -64249.904 666.65335 57.408245 57.407059 57.417437 34 3166 0.9885625 0.0114375 + 1000 697.97016 16000 -64230.234 -562.91022 57.432317 57.424316 57.423668 28 3172 0.9868125 0.0131875 + 1100 686.52149 16000 -64177.536 -267.21801 57.429 57.434594 57.419878 35 3165 0.984875 0.015125 + 1200 691.55047 16000 -64156.268 810.17844 57.422282 57.413529 57.422883 37 3163 0.9828125 0.0171875 + 1300 691.91944 16000 -64124.602 -1012.7184 57.441793 57.433848 57.446947 32 3168 0.9810625 0.0189375 + 1400 701.78807 16000 -64116.475 180.93518 57.425156 57.438679 57.419575 76 3124 0.9799375 0.0200625 + 1500 692.75501 16000 -64080.481 176.96902 57.429275 57.442405 57.426519 81 3119 0.980125 0.019875 + 1600 694.11818 16000 -64083.435 -785.49617 57.442143 57.432114 57.458304 86 3114 0.98 0.02 + 1700 697.72576 16000 -64088.874 1227.5194 57.423225 57.408678 57.427056 75 3125 0.9800625 0.0199375 + 1800 697.24171 16000 -64086.742 -1166.4832 57.447168 57.47416 57.425229 67 3133 0.98025 0.01975 + 1900 699.53558 16000 -64092.97 214.99908 57.425459 57.437864 57.431139 86 3114 0.98025 0.01975 + 2000 699.00277 16000 -64089.117 978.69672 57.429266 57.39107 57.448289 81 3119 0.9798125 0.0201875 +Loop time of 15.2907 on 4 procs for 2000 steps with 16000 atoms + +Performance: 28.252 ns/day, 0.849 hours/ns, 130.798 timesteps/s, 2.093 Matom-step/s +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 | 14.31 | 14.404 | 14.479 | 1.6 | 94.20 +Neigh | 0.090756 | 0.091006 | 0.091258 | 0.1 | 0.60 +Comm | 0.27623 | 0.35113 | 0.44457 | 10.4 | 2.30 +Output | 0.0006002 | 0.0013338 | 0.0035331 | 3.5 | 0.01 +Modify | 0.38023 | 0.38128 | 0.38228 | 0.2 | 2.49 +Other | | 0.06148 | | | 0.40 + +Nlocal: 4000 ave 4017 max 3970 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 8274.75 ave 8305 max 8257 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 311257 ave 313506 max 308273 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +FullNghs: 622514 ave 626251 max 616896 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 2490056 +Ave neighs/atom = 155.6285 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/ttm/in.ttm.grid b/examples/ttm/in.ttm.grid index 2e3c622823..5c3b9c41fb 100644 --- a/examples/ttm/in.ttm.grid +++ b/examples/ttm/in.ttm.grid @@ -40,4 +40,22 @@ thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" +# dump output + +#compute 1 all property/grid 10 10 10 id ix iy iz +#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data +#dump_modify 1 sort 1 + +#compute 10 all property/grid 10 10 10 id xc yc zc +#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data + +#dump ave all grid 100 tmp.dump.ave & +# c_10:grid:data[*] f_ave:grid:data +#dump_modify ave sort id + +#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data +#dump_modify vtk sort id buffer no + +# run simulation + run 1000 diff --git a/examples/ttm/log.26Aug21.ttm.grid.g++.1 b/examples/ttm/log.1Dec22.ttm.grid.g++.1 similarity index 53% rename from examples/ttm/log.26Aug21.ttm.grid.g++.1 rename to examples/ttm/log.1Dec22.ttm.grid.g++.1 index a576583557..9d4a91cf55 100644 --- a/examples/ttm/log.26Aug21.ttm.grid.g++.1 +++ b/examples/ttm/log.1Dec22.ttm.grid.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Jul 2021) +LAMMPS (3 Nov 2022) units metal atom_style atomic boundary p p p @@ -6,7 +6,7 @@ boundary p p p variable latc equal 2.87 lattice bcc ${latc} lattice bcc 2.87 -Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000 +Lattice spacing in x,y,z = 2.87 2.87 2.87 variable xmax equal 10.0 variable xmin equal -10.0 variable ymax equal 10.0 @@ -22,7 +22,7 @@ region sim_box block -10 10 -10 10 ${zmin} ${zmax} units latti region sim_box block -10 10 -10 10 -10 ${zmax} units lattice region sim_box block -10 10 -10 10 -10 10 units lattice create_box 1 sim_box -Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) +Created orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) 1 by 1 by 1 MPI processor grid region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice @@ -33,14 +33,14 @@ region atom_box block -10 10 -10 10 -10 ${zmax} units lattice region atom_box block -10 10 -10 10 -10 10 units lattice create_atoms 1 region atom_box Created 16000 atoms - using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) - create_atoms CPU = 0.005 seconds + using lattice units in orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) + create_atoms CPU = 0.002 seconds mass 1 55.845 -include pot_iron.mod pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe +Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes @@ -58,9 +58,26 @@ thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" +# dump output + +#compute 1 all property/grid 10 10 10 id ix iy iz +#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data +#dump_modify 1 sort 1 + +#compute 10 all property/grid 10 10 10 id xc yc zc +#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data + +#dump ave all grid 100 tmp.dump.ave # c_10:grid:data[*] f_ave:grid:data +#dump_modify ave sort id + +#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data +#dump_modify vtk sort id buffer no + +# run simulation + run 1000 Neighbor list info ... - update every 5 steps, delay 0 steps, check yes + update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.524 ghost atom cutoff = 6.524 @@ -72,42 +89,42 @@ Neighbor list info ... stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes -Step Temp TotEng f_twotemp[1] f_twotemp[2] - 0 0 -68483.52254543516 371.9188105082105 0 - 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774046 - 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 - 300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097 - 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378 - 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414 - 600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338 - 700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406 - 800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845 - 900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776 - 1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769 -Loop time of 14.8767 on 1 procs for 1000 steps with 16000 atoms + Step Temp TotEng f_twotemp[1] f_twotemp[2] + 0 0 -68483.52254543516 371.9188105082105 0 + 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774046 + 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 + 300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097 + 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378 + 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414 + 600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338 + 700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406 + 800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845 + 900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776 + 1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769 +Loop time of 5.99191 on 1 procs for 1000 steps with 16000 atoms -Performance: 0.581 ns/day, 41.324 hours/ns, 67.219 timesteps/s +Performance: 1.442 ns/day, 16.644 hours/ns, 166.892 timesteps/s, 2.670 Matom-step/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.759 | 13.759 | 13.759 | 0.0 | 92.49 +Pair | 5.3136 | 5.3136 | 5.3136 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.087429 | 0.087429 | 0.087429 | 0.0 | 0.59 -Output | 0.00063941 | 0.00063941 | 0.00063941 | 0.0 | 0.00 -Modify | 0.98561 | 0.98561 | 0.98561 | 0.0 | 6.63 -Other | | 0.04396 | | | 0.30 +Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.60 +Output | 0.00049119 | 0.00049119 | 0.00049119 | 0.0 | 0.01 +Modify | 0.62365 | 0.62365 | 0.62365 | 0.0 | 10.41 +Other | | 0.01844 | | | 0.31 -Nlocal: 16000.0 ave 16000 max 16000 min +Nlocal: 16000 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 13449.0 ave 13449 max 13449 min +Nghost: 13449 ave 13449 max 13449 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 896000.0 ave 896000 max 896000 min +Neighs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 -Ave neighs/atom = 56.000000 +Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:14 +Total wall time: 0:00:06 diff --git a/examples/ttm/log.26Aug21.ttm.grid.g++.4 b/examples/ttm/log.1Dec22.ttm.grid.g++.4 similarity index 51% rename from examples/ttm/log.26Aug21.ttm.grid.g++.4 rename to examples/ttm/log.1Dec22.ttm.grid.g++.4 index b603c66df9..4bcce5365e 100644 --- a/examples/ttm/log.26Aug21.ttm.grid.g++.4 +++ b/examples/ttm/log.1Dec22.ttm.grid.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (30 Jul 2021) +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) units metal atom_style atomic boundary p p p @@ -6,7 +7,7 @@ boundary p p p variable latc equal 2.87 lattice bcc ${latc} lattice bcc 2.87 -Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000 +Lattice spacing in x,y,z = 2.87 2.87 2.87 variable xmax equal 10.0 variable xmin equal -10.0 variable ymax equal 10.0 @@ -22,7 +23,7 @@ region sim_box block -10 10 -10 10 ${zmin} ${zmax} units latti region sim_box block -10 10 -10 10 -10 ${zmax} units lattice region sim_box block -10 10 -10 10 -10 10 units lattice create_box 1 sim_box -Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) +Created orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) 1 by 2 by 2 MPI processor grid region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice @@ -33,14 +34,14 @@ region atom_box block -10 10 -10 10 -10 ${zmax} units lattice region atom_box block -10 10 -10 10 -10 10 units lattice create_atoms 1 region atom_box Created 16000 atoms - using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) - create_atoms CPU = 0.002 seconds + using lattice units in orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) + create_atoms CPU = 0.001 seconds mass 1 55.845 -include pot_iron.mod pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe +Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes @@ -58,9 +59,26 @@ thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" +# dump output + +#compute 1 all property/grid 10 10 10 id ix iy iz +#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data +#dump_modify 1 sort 1 + +#compute 10 all property/grid 10 10 10 id xc yc zc +#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data + +#dump ave all grid 100 tmp.dump.ave # c_10:grid:data[*] f_ave:grid:data +#dump_modify ave sort id + +#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data +#dump_modify vtk sort id buffer no + +# run simulation + run 1000 Neighbor list info ... - update every 5 steps, delay 0 steps, check yes + update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.524 ghost atom cutoff = 6.524 @@ -72,42 +90,42 @@ Neighbor list info ... stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.843 | 4.843 | 4.843 Mbytes -Step Temp TotEng f_twotemp[1] f_twotemp[2] - 0 0 -68483.52254530673 371.9188105082186 0 - 100 16.95536995775684 -68446.64765713879 334.7745598327931 0.3602932995006087 - 200 27.82619298359641 -68413.48663012494 301.6568409464847 0.2922875754523593 - 300 32.28660976355901 -68383.41369945828 271.6030085280586 0.26987388247804 - 400 33.33119316198579 -68356.74598240001 244.9747750036311 0.2061586600914003 - 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794578 - 600 39.58922469808521 -68311.03191758461 199.2602622784512 0.2310303196166884 - 700 45.34652315787151 -68291.65247941404 179.9297699858464 0.1438135463248855 - 800 49.66707856481075 -68274.98092841901 163.2540575286425 0.1600890300738265 - 900 52.17692450487317 -68259.8031091165 148.1017576370548 0.1177316234407941 - 1000 54.24228199265479 -68245.58589458198 133.8816957314364 0.1314999893461343 -Loop time of 4.95173 on 4 procs for 1000 steps with 16000 atoms + Step Temp TotEng f_twotemp[1] f_twotemp[2] + 0 0 -68483.52254530673 371.9188105082186 0 + 100 16.95536995775684 -68446.64765713879 334.7745598327931 0.3602932995006087 + 200 27.82619298359641 -68413.48663012494 301.6568409464847 0.2922875754523593 + 300 32.28660976355901 -68383.41369945828 271.6030085280586 0.26987388247804 + 400 33.33119316198579 -68356.74598240001 244.9747750036311 0.2061586600914003 + 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794578 + 600 39.58922469808521 -68311.03191758461 199.2602622784512 0.2310303196166884 + 700 45.34652315787151 -68291.65247941404 179.9297699858464 0.1438135463248855 + 800 49.66707856481075 -68274.98092841901 163.2540575286425 0.1600890300738265 + 900 52.17692450487317 -68259.8031091165 148.1017576370548 0.1177316234407941 + 1000 54.24228199265479 -68245.58589458198 133.8816957314364 0.1314999893461343 +Loop time of 2.16917 on 4 procs for 1000 steps with 16000 atoms -Performance: 1.745 ns/day, 13.755 hours/ns, 201.949 timesteps/s -98.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.983 ns/day, 6.025 hours/ns, 461.006 timesteps/s, 7.376 Matom-step/s +97.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.1159 | 4.2665 | 4.4446 | 7.1 | 86.16 +Pair | 1.8638 | 1.8826 | 1.9014 | 1.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.14618 | 0.32518 | 0.47663 | 25.8 | 6.57 -Output | 0.00030633 | 0.00034695 | 0.00044693 | 0.0 | 0.01 -Modify | 0.33258 | 0.3333 | 0.33402 | 0.1 | 6.73 -Other | | 0.0264 | | | 0.53 +Comm | 0.057938 | 0.076258 | 0.094755 | 4.8 | 3.52 +Output | 0.00020722 | 0.00022911 | 0.00029186 | 0.0 | 0.01 +Modify | 0.20222 | 0.20238 | 0.20256 | 0.0 | 9.33 +Other | | 0.007738 | | | 0.36 -Nlocal: 4000.00 ave 4000 max 4000 min +Nlocal: 4000 ave 4000 max 4000 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6329.00 ave 6329 max 6329 min +Nghost: 6329 ave 6329 max 6329 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 224000.0 ave 227436 max 220450 min +Neighs: 224000 ave 227436 max 220450 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 896000 -Ave neighs/atom = 56.000000 +Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:02 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 3ab7a26d25..e25b5ec206 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -35,7 +35,7 @@ MODULE LIBLAMMPS USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr, c_null_ptr, C_ASSOCIATED, & C_LOC, c_int, c_int64_t, c_char, c_null_char, c_double, c_size_t, & - C_F_POINTER + C_F_POINTER, c_funptr, C_FUNLOC IMPLICIT NONE PRIVATE @@ -55,7 +55,7 @@ MODULE LIBLAMMPS LAMMPS_DOUBLE_2D = 3, & ! two-dimensional 64-bit double array LAMMPS_INT64 = 4, & ! 64-bit integer (or array) LAMMPS_INT64_2D = 5, & ! two-dimensional 64-bit integer array - LAMMPS_STRING = 6, & ! C-String + LAMMPS_STRING = 6, & ! string LMP_STYLE_GLOBAL = 0, & ! request global compute/fix/etc. data LMP_STYLE_ATOM = 1, & ! request per-atom compute/fix/etc. data LMP_STYLE_LOCAL = 2, & ! request local compute/fix/etc. data @@ -64,7 +64,7 @@ MODULE LIBLAMMPS LMP_TYPE_ARRAY = 2, & ! request array LMP_SIZE_VECTOR = 3, & ! request size of vector LMP_SIZE_ROWS = 4, & ! request rows (actually columns) - LMP_SIZE_COLS = 5, & ! request colums (actually rows) + LMP_SIZE_COLS = 5, & ! request columns (actually rows) LMP_ERROR_WARNING = 0, & ! call Error::warning() LMP_ERROR_ONE = 1, & ! call Error::one() (from this MPI rank) LMP_ERROR_ALL = 2, & ! call Error::all() (from all MPI ranks) @@ -75,6 +75,9 @@ MODULE LIBLAMMPS LMP_VAR_VECTOR = 2, & ! vector variables LMP_VAR_STRING = 3 ! string variables (everything else) + ! Constants we set once (in the constructor) and never need to check again + INTEGER(c_int), SAVE :: SIZE_TAGINT, SIZE_BIGINT, SIZE_IMAGEINT + ! "Constants" to use with extract_compute and friends TYPE lammps_style INTEGER(c_int) :: global, atom, local @@ -132,7 +135,24 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_gather_bonds_big GENERIC :: gather_bonds => lmp_gather_bonds_small, & lmp_gather_bonds_big -! + PROCEDURE, PRIVATE :: lmp_gather_int + PROCEDURE, PRIVATE :: lmp_gather_double + GENERIC :: gather => lmp_gather_int, lmp_gather_double + PROCEDURE, PRIVATE :: lmp_gather_concat_int + PROCEDURE, PRIVATE :: lmp_gather_concat_double + GENERIC :: gather_concat => lmp_gather_concat_int, & + lmp_gather_concat_double + PROCEDURE, PRIVATE :: lmp_gather_subset_int + PROCEDURE, PRIVATE :: lmp_gather_subset_double + GENERIC :: gather_subset => lmp_gather_subset_int, & + lmp_gather_subset_double + PROCEDURE, PRIVATE :: lmp_scatter_int + PROCEDURE, PRIVATE :: lmp_scatter_double + GENERIC :: scatter => lmp_scatter_int, lmp_scatter_double + PROCEDURE, PRIVATE :: lmp_scatter_subset_int + PROCEDURE, PRIVATE :: lmp_scatter_subset_double + GENERIC :: scatter_subset => lmp_scatter_subset_int, & + lmp_scatter_subset_double PROCEDURE, PRIVATE :: lmp_create_atoms_int PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig GENERIC :: create_atoms => lmp_create_atoms_int, & @@ -171,7 +191,19 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_decode_image_flags_bigbig GENERIC :: decode_image_flags => lmp_decode_image_flags, & lmp_decode_image_flags_bigbig -! + PROCEDURE :: set_fix_external_callback => lmp_set_fix_external_callback + PROCEDURE :: fix_external_get_force => lmp_fix_external_get_force + PROCEDURE :: fix_external_set_energy_global & + => lmp_fix_external_set_energy_global + PROCEDURE :: fix_external_set_virial_global & + => lmp_fix_external_set_virial_global + PROCEDURE :: fix_external_set_energy_peratom & + => lmp_fix_external_set_energy_peratom + PROCEDURE :: fix_external_set_virial_peratom & + => lmp_fix_external_set_virial_peratom + PROCEDURE :: fix_external_set_vector_length & + => lmp_fix_external_set_vector_length + PROCEDURE :: fix_external_set_vector => lmp_fix_external_set_vector PROCEDURE :: flush_buffers => lmp_flush_buffers PROCEDURE :: is_running => lmp_is_running PROCEDURE :: force_timeout => lmp_force_timeout @@ -261,6 +293,50 @@ MODULE LIBLAMMPS assign_int64_to_lammps_image_data END INTERFACE + ! Interface templates for fix external callbacks + ABSTRACT INTERFACE + SUBROUTINE external_callback_smallsmall(caller, timestep, ids, x, fexternal) + IMPORT :: c_int, c_double + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int), INTENT(IN) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback_smallsmall + SUBROUTINE external_callback_smallbig(caller, timestep, ids, x, fexternal) + IMPORT :: c_int, c_double, c_int64_t + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int64_t), INTENT(IN) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback_smallbig + SUBROUTINE external_callback_bigbig(caller, timestep, ids, x, fexternal) + IMPORT :: c_double, c_int64_t + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int64_t), INTENT(IN) :: timestep + INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback_bigbig + END INTERFACE + + ! Derived type for fix external callback data + TYPE fix_external_data + CHARACTER(LEN=:), ALLOCATABLE :: id + PROCEDURE(external_callback_smallsmall), NOPASS, POINTER :: & + callback_smallsmall => NULL() + PROCEDURE(external_callback_smallbig), NOPASS, POINTER :: & + callback_smallbig => NULL() + PROCEDURE(external_callback_bigbig), NOPASS, POINTER :: & + callback_bigbig => NULL() + CLASS(*), POINTER :: caller => NULL() + CLASS(lammps), POINTER :: lammps_instance => NULL() + END TYPE fix_external_data + + ! Array used to store Fortran-facing callback functions for fix external + TYPE(fix_external_data), DIMENSION(:), ALLOCATABLE, TARGET, SAVE :: ext_data + ! interface definitions for calling functions in library.cpp INTERFACE FUNCTION lammps_open(argc, argv, comm) BIND(C,name='lammps_open_fortran') @@ -493,13 +569,42 @@ MODULE LIBLAMMPS TYPE(c_ptr), VALUE :: handle, data END SUBROUTINE lammps_gather_bonds - !SUBROUTINE lammps_gather + SUBROUTINE lammps_gather(handle, name, type, count, data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, data + INTEGER(c_int), VALUE :: type, count + END SUBROUTINE lammps_gather - !SUBROUTINE lammps_gather_concat + SUBROUTINE lammps_gather_concat(handle, name, type, count, data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, data + INTEGER(c_int), VALUE :: type, count + END SUBROUTINE lammps_gather_concat - !SUBROUTINE lammps_gather_subset + SUBROUTINE lammps_gather_subset(handle, name, type, count, ndata, ids, & + data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, ids, data + INTEGER(c_int), VALUE :: type, count, ndata + END SUBROUTINE lammps_gather_subset - !SUBROUTINE lammps_scatter_subset + SUBROUTINE lammps_scatter(handle, name, type, count, data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, data + INTEGER(c_int), VALUE :: type, count + END SUBROUTINE lammps_scatter + + SUBROUTINE lammps_scatter_subset(handle, name, type, count, ndata, ids, & + data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, ids, data + INTEGER(c_int), VALUE :: count, ndata, type + END SUBROUTINE lammps_scatter_subset FUNCTION lammps_create_atoms(handle, n, id, type, x, v, image, bexpand) & BIND(C) @@ -705,15 +810,55 @@ MODULE LIBLAMMPS ! It is re-written in Fortran below. It was easier to do the same for ! lammps_decode_image_flags's equivalent. - !SUBROUTINE lammps_set_fix_external_callback ! may have trouble.... - !FUNCTION lammps_fix_external_get_force() ! returns real(c_double)(:) + SUBROUTINE lammps_set_fix_external_callback(handle, id, funcptr, ptr) & + BIND(C) + IMPORT :: c_ptr, c_funptr + TYPE(c_ptr), VALUE :: handle, id, ptr + TYPE(c_funptr), VALUE :: funcptr + END SUBROUTINE lammps_set_fix_external_callback - !SUBROUTINE lammps_fix_external_set_energy_global - !SUBROUTINE lammps_fix_external_set_energy_peratom - !SUBROUTINE lammps_fix_external_set_virial_global - !SUBROUTINE lammps_fix_external_set_virial_peratom - !SUBROUTINE lammps_fix_external_set_vector_length - !SUBROUTINE lammps_fix_external_set_vector + FUNCTION lammps_fix_external_get_force(handle, id) BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id + TYPE(c_ptr) :: lammps_fix_external_get_force + END FUNCTION lammps_fix_external_get_force + + SUBROUTINE lammps_fix_external_set_energy_global(handle, id, eng) BIND(C) + IMPORT :: c_ptr, c_double + TYPE(c_ptr), VALUE :: handle, id + REAL(c_double), VALUE :: eng + END SUBROUTINE lammps_fix_external_set_energy_global + + SUBROUTINE lammps_fix_external_set_virial_global(handle, id, virial) & + BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id, virial + END SUBROUTINE lammps_fix_external_set_virial_global + + SUBROUTINE lammps_fix_external_set_energy_peratom(handle, id, eng) BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id, eng + END SUBROUTINE lammps_fix_external_set_energy_peratom + + SUBROUTINE lammps_fix_external_set_virial_peratom(handle, id, virial) & + BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id, virial + END SUBROUTINE lammps_fix_external_set_virial_peratom + + SUBROUTINE lammps_fix_external_set_vector_length(handle, id, length) & + BIND(C) + IMPORT :: c_ptr, c_int + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: length + END SUBROUTINE lammps_fix_external_set_vector_length + + SUBROUTINE lammps_fix_external_set_vector(handle, id, idx, val) BIND(C) + IMPORT :: c_ptr, c_int, c_double + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: idx + REAL(c_double), VALUE :: val + END SUBROUTINE lammps_fix_external_set_vector SUBROUTINE lammps_flush_buffers(handle) BIND(C) IMPORT :: c_ptr @@ -784,28 +929,28 @@ CONTAINS INTEGER(c_int) :: i, c_comm, argc IF (PRESENT(args)) THEN - ! convert fortran argument list to c style - argc = SIZE(args) - ALLOCATE(argv(argc)) - DO i=1, argc - argv(i) = f2c_string(args(i)) - END DO + ! convert fortran argument list to c style + argc = SIZE(args) + ALLOCATE(argv(argc)) + DO i=1, argc + argv(i) = f2c_string(args(i)) + END DO ELSE - argc = 1 - ALLOCATE(argv(1)) - argv(1) = f2c_string("liblammps") + argc = 1 + ALLOCATE(argv(1)) + argv(1) = f2c_string("liblammps") ENDIF IF (PRESENT(comm)) THEN - c_comm = comm - lmp_open%handle = lammps_open(argc, argv, c_comm) + c_comm = comm + lmp_open%handle = lammps_open(argc, argv, c_comm) ELSE - lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr) + lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr) END IF ! Clean up allocated memory DO i=1, argc - CALL lammps_free(argv(i)) + CALL lammps_free(argv(i)) END DO DEALLOCATE(argv) @@ -816,6 +961,11 @@ CONTAINS lmp_open%type%scalar = LMP_TYPE_SCALAR lmp_open%type%vector = LMP_TYPE_VECTOR lmp_open%type%array = LMP_TYPE_ARRAY + + ! Assign constants for bigint and tagint for use elsewhere + SIZE_TAGINT = lmp_extract_setting(lmp_open, 'tagint') + SIZE_BIGINT = lmp_extract_setting(lmp_open, 'bigint') + SIZE_IMAGEINT = lmp_extract_setting(lmp_open, 'imageint') END FUNCTION lmp_open ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize() @@ -826,10 +976,10 @@ CONTAINS CALL lammps_close(self%handle) IF (PRESENT(finalize)) THEN - IF (finalize) THEN - CALL lammps_kokkos_finalize() - CALL lammps_mpi_finalize() - END IF + IF (finalize) THEN + CALL lammps_kokkos_finalize() + CALL lammps_mpi_finalize() + END IF END IF END SUBROUTINE lmp_close @@ -997,7 +1147,7 @@ CONTAINS length = 3 CASE DEFAULT length = 1 - ! string cases doesn't use "length" + ! string cases do not use "length" END SELECT Cname = f2c_string(name) @@ -1518,7 +1668,7 @@ CONTAINS IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_subset requires "count" to be 1 or 3 & - &[Fortran/gather_atoms]') + &[Fortran/gather_atoms_subset]') END IF ndata = SIZE(ids, KIND=c_int) @@ -1548,7 +1698,7 @@ CONTAINS IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_subset requires "count" to be 1 or 3 & - &[Fortran/gather_atoms]') + &[Fortran/gather_atoms_subset]') END IF ndata = SIZE(ids, KIND=c_int) @@ -1642,7 +1792,8 @@ CONTAINS Ccount = SIZE(data, KIND=c_int) / Cndata IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'scatter_atoms_subset requires either 1 or 3 data per atom') + 'scatter_atoms_subset requires either 1 or 3 data per atom & + &[Fortran/scatter_atoms_subset]') END IF Cname = f2c_string(name) @@ -1667,7 +1818,8 @@ CONTAINS Ccount = SIZE(data, KIND=c_int) / Cndata IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'scatter_atoms_subset requires either 1 or 3 data per atom') + 'scatter_atoms_subset requires either 1 or 3 data per atom & + &[Fortran/scatter_atoms_subset]') END IF Cname = f2c_string(name) @@ -1682,19 +1834,16 @@ CONTAINS SUBROUTINE lmp_gather_bonds_small(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data - INTEGER(c_int) :: size_tagint, size_bigint INTEGER(c_int), POINTER :: nbonds_small INTEGER(c_int64_t), POINTER :: nbonds_big TYPE(c_ptr) :: Cdata - size_tagint = lmp_extract_setting(self, 'tagint') - IF (size_tagint /= 4_c_int) THEN + IF (SIZE_TAGINT /= 4_c_int) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'Incompatible integer kind in gather_bonds [Fortran API]') + 'Incompatible integer kind in gather_bonds [Fortran/gather_bonds]') END IF IF (ALLOCATED(data)) DEALLOCATE(data) - size_bigint = lmp_extract_setting(self, 'bigint') - IF (size_bigint == 4_c_int) THEN + IF (SIZE_BIGINT == 4_c_int) THEN nbonds_small = lmp_extract_global(self, 'nbonds') ALLOCATE(data(3*nbonds_small)) ELSE @@ -1709,14 +1858,12 @@ CONTAINS SUBROUTINE lmp_gather_bonds_big(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data - INTEGER(c_int) :: size_tagint INTEGER(c_int64_t), POINTER :: nbonds TYPE(c_ptr) :: Cdata - size_tagint = lmp_extract_setting(self, 'tagint') - IF (size_tagint /= 8_c_int) THEN + IF (SIZE_TAGINT /= 8_c_int) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'Incompatible integer kind in gather_bonds [Fortran API]') + 'Incompatible integer kind in gather_bonds [Fortran/gather_bonds]') END IF nbonds = lmp_extract_global(self, 'nbonds') IF (ALLOCATED(data)) DEALLOCATE(data) @@ -1725,6 +1872,314 @@ CONTAINS CALL lammps_gather_bonds(self%handle, Cdata) END SUBROUTINE lmp_gather_bonds_big + ! equivalent function to lammps_gather (for int data) + SUBROUTINE lmp_gather_int(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather requires "count" to be 1 or 3 [Fortran/gather]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_int + + ! equivalent function to lammps_gather_atoms (for doubles) + SUBROUTINE lmp_gather_double(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather requires "count" to be 1 or 3 [Fortran/gather]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_double + + ! equivalent function to lammps_gather_concat (for ints) + SUBROUTINE lmp_gather_concat_int(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_concat requires "count" to be 1 or 3 [Fortran/gather_concat]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather_concat with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather_concat]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather_concat(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_concat_int + + ! equivalent function to lammps_gather_concat (for doubles) + SUBROUTINE lmp_gather_concat_double(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_concat requires "count" to be 1 or 3 [Fortran/gather_concat]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather_concat with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather_concat]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather_concat(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_concat_double + + ! equivalent function to lammps_gather_subset (for integers) + SUBROUTINE lmp_gather_subset_int(self, name, count, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), TARGET, INTENT(IN) :: ids + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + INTEGER(c_int) :: ndata + TYPE(c_ptr) :: Cdata, Cname, Cids + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_subset requires "count" to be 1 or 3 [Fortran/gather_subset]') + END IF + + ndata = SIZE(ids, KIND=c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(ndata*count)) + data = -1_c_int + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_gather_subset(self%handle, Cname, Ctype, count, & + ndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_subset_int + + ! equivalent function to lammps_gather_subset (for doubles) + SUBROUTINE lmp_gather_subset_double(self, name, count, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), TARGET, INTENT(IN) :: ids + REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + INTEGER(c_int) :: ndata + TYPE(c_ptr) :: Cdata, Cname, Cids + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_subset requires "count" to be 1 or 3 [Fortran/gather_subset]') + END IF + + ndata = SIZE(ids, KIND=c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(ndata*count)) + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_gather_subset(self%handle, Cname, Ctype, count, & + ndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_subset_double + + ! equivalent function to lammps_scatter (for integers) + SUBROUTINE lmp_scatter_int(self, name, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), DIMENSION(:), TARGET :: data + INTEGER(c_int) :: natoms, Ccount + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + TYPE(c_ptr) :: Cname, Cdata + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function scatter with more than', & + HUGE(0_c_int), 'atoms [Fortran/scatter]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Ccount = SIZE(data) / natoms + + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'lammps_scatter requires either 1 or 3 data per atom') + END IF + CALL lammps_scatter(self%handle, Cname, Ctype, Ccount, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_int + + ! equivalent function to lammps_scatter (for doubles) + SUBROUTINE lmp_scatter_double(self, name, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + REAL(c_double), DIMENSION(:), TARGET :: data + INTEGER(c_int) :: natoms, Ccount + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + TYPE(c_ptr) :: Cname, Cdata + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function scatter with more than', & + HUGE(0_c_int), 'atoms [Fortran/scatter]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Ccount = SIZE(data) / natoms + + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'scatter requires either 1 or 3 data per atom [Fortran/scatter]') + END IF + CALL lammps_scatter(self%handle, Cname, Ctype, Ccount, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_double + + ! equivalent function to lammps_scatter_subset (for integers) + SUBROUTINE lmp_scatter_subset_int(self, name, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), DIMENSION(:), TARGET :: ids + INTEGER(c_int), DIMENSION(:), TARGET :: data + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + INTEGER(c_int) :: Cndata, Ccount + TYPE(c_ptr) :: Cdata, Cname, Cids + + Cndata = SIZE(ids, KIND=c_int) + Ccount = SIZE(data, KIND=c_int) / Cndata + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'scatter_subset requires either 1 or 3 data per atom & + &[Fortran/scatter_subset]') + END IF + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_scatter_subset(self%handle, Cname, Ctype, Ccount, & + Cndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_subset_int + + ! equivalent function to lammps_scatter_subset (for doubles) + SUBROUTINE lmp_scatter_subset_double(self, name, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), DIMENSION(:), TARGET :: ids + REAL(c_double), DIMENSION(:), TARGET :: data + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + INTEGER(c_int) :: Cndata, Ccount + TYPE(c_ptr) :: Cdata, Cname, Cids + + Cndata = SIZE(ids, KIND=c_int) + Ccount = SIZE(data, KIND=c_int) / Cndata + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'scatter_subset requires either 1 or 3 data per atom') + END IF + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_scatter_subset(self%handle, Cname, Ctype, Ccount, & + Cndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_subset_double + ! equivalent function to lammps_create_atoms (int ids or id absent) SUBROUTINE lmp_create_atoms_int(self, id, type, x, v, image, bexpand) CLASS(lammps), INTENT(IN) :: self @@ -1951,7 +2406,12 @@ CONTAINS CALL lammps_neighlist_element_neighbors(self%handle, idx, element, iatom, & numneigh, Cneighbors) - CALL C_F_POINTER(Cneighbors, neighbors, [numneigh]) + IF (C_ASSOCIATED(Cneighbors)) THEN + CALL C_F_POINTER(Cneighbors, neighbors, [numneigh]) + ELSE + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Pointer returned from lammps_neighlist_element_neighbors is NULL') + END IF END SUBROUTINE lmp_neighlist_element_neighbors ! equivalent function to lammps_version @@ -2326,6 +2786,306 @@ CONTAINS END IF END SUBROUTINE lmp_decode_image_flags_bigbig + ! equivalent function to lammps_set_fix_external_callback for -DSMALLSMALL + ! note that "caller" is wrapped into a fix_external_data derived type along + ! with the fix id and the Fortran calling function. + SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller) + CLASS(lammps), TARGET, INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + EXTERNAL :: callback + CLASS(*), INTENT(IN), TARGET, OPTIONAL :: caller + TYPE(c_ptr) :: c_id, c_caller + TYPE(c_funptr) :: c_callback + INTEGER :: i, this_fix + + c_id = f2c_string(id) + IF (ALLOCATED(ext_data)) THEN + this_fix = SIZE(ext_data) + 1 + DO i = 1, SIZE(ext_data) + IF (ext_data(i)%id == id) THEN + this_fix = i + EXIT + END IF + END DO + IF (this_fix > SIZE(ext_data)) THEN + ! reallocates ext_data; this requires us to re-bind "caller" on the C + ! side to the new data structure, which likely moved to a new address + ext_data = [ext_data, fix_external_data()] ! extends ext_data by 1 + CALL rebind_external_callback_data() + END IF + ELSE + ALLOCATE(ext_data(1)) + this_fix = 1 + END IF + ext_data(this_fix)%id = id + ext_data(this_fix)%lammps_instance => self + + IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN + ! -DSMALLSMALL + c_callback = C_FUNLOC(callback_wrapper_smallsmall) + CALL set_fix_external_callback_smallsmall(this_fix, callback) + ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN + ! -DBIGBIG + c_callback = C_FUNLOC(callback_wrapper_bigbig) + CALL set_fix_external_callback_bigbig(this_fix, callback) + ELSE + ! -DSMALLBIG + c_callback = C_FUNLOC(callback_wrapper_smallbig) + CALL set_fix_external_callback_smallbig(this_fix, callback) + END IF + + IF (PRESENT(caller)) THEN + ext_data(this_fix)%caller => caller + ELSE + NULLIFY(ext_data(this_fix)%caller) + END IF + c_caller = C_LOC(ext_data(this_fix)) + CALL lammps_set_fix_external_callback(self%handle, c_id, c_callback, & + c_caller) + CALL lammps_free(c_id) + END SUBROUTINE lmp_set_fix_external_callback + + ! Wrappers to assign callback pointers with explicit interfaces + SUBROUTINE set_fix_external_callback_smallsmall(id, callback) + INTEGER, INTENT(IN) :: id + PROCEDURE(external_callback_smallsmall) :: callback + + ext_data(id)%callback_smallsmall => callback + END SUBROUTINE set_fix_external_callback_smallsmall + + SUBROUTINE set_fix_external_callback_smallbig(id, callback) + INTEGER, INTENT(IN) :: id + PROCEDURE(external_callback_smallbig) :: callback + + ext_data(id)%callback_smallbig => callback + END SUBROUTINE set_fix_external_callback_smallbig + + SUBROUTINE set_fix_external_callback_bigbig(id, callback) + INTEGER, INTENT(IN) :: id + PROCEDURE(external_callback_bigbig) :: callback + + ext_data(id)%callback_bigbig => callback + END SUBROUTINE set_fix_external_callback_bigbig + + ! subroutine that re-binds all external callback data after a reallocation + SUBROUTINE rebind_external_callback_data() + INTEGER :: i + TYPE(c_ptr) :: c_id, c_caller + TYPE(c_funptr) :: c_callback + + DO i = 1, SIZE(ext_data) - 1 + c_id = f2c_string(ext_data(i)%id) + c_caller = C_LOC(ext_data(i)) + IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN + c_callback = C_FUNLOC(callback_wrapper_smallsmall) + ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN + c_callback = C_FUNLOC(callback_wrapper_bigbig) + ELSE + c_callback = C_FUNLOC(callback_wrapper_smallbig) + END IF + CALL lammps_set_fix_external_callback( & + ext_data(i)%lammps_instance%handle, c_id, c_callback, c_caller) + CALL lammps_free(c_id) + END DO + END SUBROUTINE rebind_external_callback_data + + ! companions to lmp_set_fix_external_callback to change interface + SUBROUTINE callback_wrapper_smallsmall(caller, timestep, nlocal, ids, x, & + fexternal) BIND(C) + TYPE(c_ptr), INTENT(IN), VALUE :: caller + INTEGER(c_int), INTENT(IN), VALUE :: timestep + INTEGER(c_int), INTENT(IN), VALUE :: nlocal + TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal + TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 + INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL() + REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & + f_fexternal => NULL() + TYPE(fix_external_data), POINTER :: f_caller => NULL() + + CALL C_F_POINTER(ids, f_ids, [nlocal]) + CALL C_F_POINTER(x, x0, [nlocal]) + CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) + CALL C_F_POINTER(fexternal, f0, [nlocal]) + CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) + IF (C_ASSOCIATED(caller)) THEN + CALL C_F_POINTER(caller, f_caller) + CALL f_caller%callback_smallsmall(f_caller%caller, timestep, f_ids, & + f_x, f_fexternal) + ELSE + CALL lmp_error(f_caller%lammps_instance, & + LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Got null pointer from "caller"; this should never happen;& + & please report a bug') + END IF + END SUBROUTINE callback_wrapper_smallsmall + + SUBROUTINE callback_wrapper_smallbig(caller, timestep, nlocal, ids, x, & + fexternal) BIND(C) + TYPE(c_ptr), INTENT(IN), VALUE :: caller + INTEGER(c_int64_t), INTENT(IN), VALUE :: timestep + INTEGER(c_int), INTENT(IN), VALUE :: nlocal + TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal + TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 + INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL() + REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & + f_fexternal => NULL() + TYPE(fix_external_data), POINTER :: f_caller => NULL() + + CALL C_F_POINTER(ids, f_ids, [nlocal]) + CALL C_F_POINTER(x, x0, [nlocal]) + CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) + CALL C_F_POINTER(fexternal, f0, [nlocal]) + CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) + IF (C_ASSOCIATED(caller)) THEN + CALL C_F_POINTER(caller, f_caller) + CALL f_caller%callback_smallbig(f_caller%caller, timestep, f_ids, f_x, & + f_fexternal) + ELSE + CALL lmp_error(f_caller%lammps_instance, & + LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Got null pointer from "caller"; this should never happen;& + & please report a bug') + END IF + END SUBROUTINE callback_wrapper_smallbig + + SUBROUTINE callback_wrapper_bigbig(caller, timestep, nlocal, ids, x, & + fexternal) BIND(C) + TYPE(c_ptr), INTENT(IN), VALUE :: caller + INTEGER(c_int64_t), INTENT(IN), VALUE :: timestep + INTEGER(c_int), INTENT(IN), VALUE :: nlocal + TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal + TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 + INTEGER(c_int64_t), DIMENSION(:), POINTER :: f_ids => NULL() + REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & + f_fexternal => NULL() + TYPE(fix_external_data), POINTER :: f_caller => NULL() + + CALL C_F_POINTER(ids, f_ids, [nlocal]) + CALL C_F_POINTER(x, x0, [nlocal]) + CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) + CALL C_F_POINTER(fexternal, f0, [nlocal]) + CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) + IF (C_ASSOCIATED(caller)) THEN + CALL C_F_POINTER(caller, f_caller) + CALL f_caller%callback_bigbig(f_caller%caller, timestep, f_ids, f_x, & + f_fexternal) + ELSE + CALL lmp_error(f_caller%lammps_instance, & + LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Got null pointer from "caller"; this should never happen;& + & please report a bug') + END IF + END SUBROUTINE callback_wrapper_bigbig + + ! equivalent function to lammps_fix_external_get_force + FUNCTION lmp_fix_external_get_force(self, id) RESULT(fexternal) + CLASS(lammps), TARGET, INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + TYPE(lammps_fix_data) :: fexternal + TYPE(c_ptr) :: ptr, Cid + TYPE(c_ptr), DIMENSION(:), POINTER :: f + INTEGER(c_int) :: nmax + + Cid = f2c_string(id) + ptr = lammps_fix_external_get_force(self%handle, Cid) + nmax = lmp_extract_setting(self, 'nmax') + CALL C_F_POINTER(ptr, f, [nmax]) + fexternal%datatype = DATA_DOUBLE_2D + fexternal%lammps_instance => self + CALL C_F_POINTER(f(1), fexternal%r64_mat, [3, nmax]) + CALL lammps_free(Cid) + END FUNCTION lmp_fix_external_get_force + + SUBROUTINE lmp_fix_external_set_energy_global(self, id, eng) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), INTENT(IN) :: eng + TYPE(c_ptr) :: Cid + + Cid = f2c_string(id) + CALL lammps_fix_external_set_energy_global(self%handle, Cid, eng) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_energy_global + + SUBROUTINE lmp_fix_external_set_virial_global(self, id, virial) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), DIMENSION(6), TARGET, INTENT(IN) :: virial + TYPE(c_ptr) :: Cid, Cvirial + + Cid = f2c_string(id) + Cvirial = C_LOC(virial(1)) + CALL lammps_fix_external_set_virial_global(self%handle, Cid, Cvirial) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_virial_global + + SUBROUTINE lmp_fix_external_set_energy_peratom(self, id, eng) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), DIMENSION(:), TARGET, INTENT(IN) :: eng + TYPE(c_ptr) :: Cid, Ceng + INTEGER(c_int) :: nlocal + + nlocal = lmp_extract_setting(self, 'nlocal') + IF (SIZE(eng) < nlocal) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Array "eng" should be length nlocal or greater & + &[Fortran/fix_external_set_energy_peratom]') + END IF + Cid = f2c_string(id) + Ceng = C_LOC(eng) + CALL lammps_fix_external_set_energy_peratom(self%handle, Cid, Ceng) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_energy_peratom + + SUBROUTINE lmp_fix_external_set_virial_peratom(self, id, virial) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), TARGET, INTENT(IN) :: virial + TYPE(c_ptr) :: Cid, Cvirial + TYPE(c_ptr), DIMENSION(:), ALLOCATABLE, TARGET :: Cptr + INTEGER(c_int) :: nlocal, i + + nlocal = lmp_extract_setting(self, 'nlocal') + IF (SIZE(virial,2) < nlocal .OR. SIZE(virial,1) /= 6) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Array "virial" should be size 6 x nlocal or greater & + &[Fortran/fix_external_set_energy_peratom]') + END IF + Cid = f2c_string(id) + ALLOCATE(Cptr(nlocal)) + DO i = 1, nlocal + Cptr(i) = C_LOC(virial(1,i)) + END DO + Cvirial = C_LOC(Cptr(1)) + CALL lammps_fix_external_set_virial_peratom(self%handle, Cid, Cvirial) + CALL lammps_free(Cid) + DEALLOCATE(Cptr) + END SUBROUTINE lmp_fix_external_set_virial_peratom + + SUBROUTINE lmp_fix_external_set_vector_length(self, id, length) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN) :: length + TYPE(c_ptr) :: Cid + + Cid = f2c_string(id) + CALL lammps_fix_external_set_vector_length(self%handle, Cid, length) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_vector_length + + SUBROUTINE lmp_fix_external_set_vector(self, id, idx, val) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN) :: idx + REAL(c_double), INTENT(IN) :: val + TYPE(c_ptr) :: Cid + + Cid = f2c_string(id) + CALL lammps_fix_external_set_vector(self%handle, Cid, idx, val) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_vector + ! equivalent function to lammps_flush_buffers SUBROUTINE lmp_flush_buffers(self) CLASS(lammps), INTENT(IN) :: self diff --git a/potentials/Si.b.meam.sw.spline b/potentials/Si.b.meam.sw.spline index 8affba6ab5..6e6ef2ac45 100644 --- a/potentials/Si.b.meam.sw.spline +++ b/potentials/Si.b.meam.sw.spline @@ -1,6 +1,6 @@ # DATE: 2012-10-26 UNITS: metal CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Balamane et al, Phys Rev B 46, 2250 (1992) COMMENT: Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)). 37 --5.511362311759948+02 0.000000000000000000e+00 +-5.511362311759948e+02 0.000000000000000000e+00 1 0 1 0 9.2969999999999997E-01 1.1344841447915871E+02 2.9969523122045521E+03 1.0086299999999999E+00 7.8058660789969480E+01 1.8181346482323115E+03 diff --git a/potentials/Si_1.meam.spline b/potentials/Si_1.meam.spline index 827b0ad59b..31268ca44b 100644 --- a/potentials/Si_1.meam.spline +++ b/potentials/Si_1.meam.spline @@ -1,4 +1,4 @@ -DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000) +# DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000) 10 -4.266966781858503300e+01 0.000000000000000000e+00 1 0 1 0 diff --git a/potentials/TiO.meam.spline b/potentials/TiO.meam.spline index e2b2bd7a53..1de0f7eb49 100644 --- a/potentials/TiO.meam.spline +++ b/potentials/TiO.meam.spline @@ -1,4 +1,4 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 UNITS: metal CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +# Ti-O cubic spline potential where O is in the dilute limit. UNITS: metal DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle meam/spline 2 Ti O spline3eq 13 diff --git a/src/.gitignore b/src/.gitignore index 0e1c7fc4e8..19f4d924b0 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -59,8 +59,8 @@ /pair_pod.cpp /pair_pod.h -/fitpod.cpp -/fitpod.h +/fitpod_command.cpp +/fitpod_command.h /mlpod.cpp /mlpod.h @@ -920,6 +920,8 @@ /fix_rigid_nvt_small.h /fix_rigid_small.cpp /fix_rigid_small.h +/fix_sgcmc.cpp +/fix_sgcmc.h /fix_shake.cpp /fix_shake.h /fix_shardlow.cpp diff --git a/src/ADIOS/Install.sh b/src/ADIOS/Install.sh index bd0acb1414..0ee2c5428e 100644 --- a/src/ADIOS/Install.sh +++ b/src/ADIOS/Install.sh @@ -69,7 +69,7 @@ adios_SYSLIB=${ADIOS2_LIB} fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*ADIOS.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ../ADIOS/Makefile.lammps @@ -85,7 +85,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*ADIOS.*$/d' ../Makefile.package.settings fi rm -f Makefile.lammps diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp index 3072d90970..718d5c5b22 100644 --- a/src/AMOEBA/amoeba_charge_transfer.cpp +++ b/src/AMOEBA/amoeba_charge_transfer.cpp @@ -15,7 +15,6 @@ #include "pair_amoeba.h" #include "atom.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp index e3d5800ce5..68da7ca7e5 100644 --- a/src/AMOEBA/amoeba_convolution.cpp +++ b/src/AMOEBA/amoeba_convolution.cpp @@ -17,11 +17,14 @@ #include "comm.h" #include "domain.h" #include "fft3d_wrap.h" -#include "gridcomm.h" +#include "grid3d.h" +#include "math_extra.h" #include "memory.h" #include "neighbor.h" #include "remap_wrap.h" -#include "update.h" + +#include +#include using namespace LAMMPS_NS; @@ -76,82 +79,58 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair, nfft_global = (bigint) nx * ny * nz; - // global indices of grid range from 0 to N-1 - // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of - // global grid that I own without ghost cells - // both non-tiled and tiled proc layouts use 0-1 fractional subdomain info + allocate_grid(); +} - if (comm->layout != Comm::LAYOUT_TILED) { - nxlo_in = static_cast (comm->xsplit[comm->myloc[0]] * nx); - nxhi_in = static_cast (comm->xsplit[comm->myloc[0]+1] * nx) - 1; - nylo_in = static_cast (comm->ysplit[comm->myloc[1]] * ny); - nyhi_in = static_cast (comm->ysplit[comm->myloc[1]+1] * ny) - 1; - nzlo_in = static_cast (comm->zsplit[comm->myloc[2]] * nz); - nzhi_in = static_cast (comm->zsplit[comm->myloc[2]+1] * nz) - 1; +/* ---------------------------------------------------------------------- + free all memory +------------------------------------------------------------------------- */ - } else { - nxlo_in = static_cast (comm->mysplit[0][0] * nx); - nxhi_in = static_cast (comm->mysplit[0][1] * nx) - 1; - nylo_in = static_cast (comm->mysplit[1][0] * ny); - nyhi_in = static_cast (comm->mysplit[1][1] * ny) - 1; - nzlo_in = static_cast (comm->mysplit[2][0] * nz); - nzhi_in = static_cast (comm->mysplit[2][1] * nz) - 1; - } +AmoebaConvolution::~AmoebaConvolution() +{ + deallocate_grid(); +} +/* ---------------------------------------------------------------------- + subset of FFT grids assigned to each proc may have changed + called by load balancer when proc subdomains are adjusted +------------------------------------------------------------------------- */ + +void AmoebaConvolution::reset_grid() +{ + deallocate_grid(); + allocate_grid(); +} + +/* ---------------------------------------------------------------------- + allocate all local grid data structs: FFT, Grid3d, Remap +------------------------------------------------------------------------- */ + +void AmoebaConvolution::allocate_grid() +{ + // maxdist = max distance outside of subbox my owned atom may be // nlower,nupper = stencil size for mapping particles to FFT grid + double maxdist = 0.5*neighbor->skin; int nlower = -(order-1)/2; int nupper = order/2; - // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of - // global grid that my particles can contribute charge to - // effectively nlo_in,nhi_in + ghost cells - // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest - // position a particle in my box can be at - // dist[3] = particle position bound = subbox + skin/2.0 - // convert to triclinic if necessary - // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping + // Grid3d determines my owned + ghost grid cells + // ghost cell extent depends on maxdist, nlower, nupper - double *prd,*boxlo,*sublo,*subhi; - int triclinic = domain->triclinic; + gc = new Grid3d(lmp,world,nx,ny,nz); + gc->set_distance(maxdist); + gc->set_stencil_atom(-nlower,nupper); - if (triclinic == 0) { - prd = domain->prd; - boxlo = domain->boxlo; - sublo = domain->sublo; - subhi = domain->subhi; - } else { - prd = domain->prd_lamda; - boxlo = domain->boxlo_lamda; - sublo = domain->sublo_lamda; - subhi = domain->subhi_lamda; - } + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - double xprd = prd[0]; - double yprd = prd[1]; - double zprd = prd[2]; + int nqty = flag3d ? 1 : 2; + int ngc_buf1,ngc_buf2; - double dist[3] = {0.0,0.0,0.0}; - double cuthalf = 0.5*neighbor->skin; - if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf; - else kspacebbox(cuthalf,&dist[0]); - - int nlo,nhi; - - nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) * nx/xprd); - nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) * nx/xprd); - nxlo_out = nlo + nlower; - nxhi_out = nhi + nupper; - - nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) * ny/yprd); - nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) * ny/yprd); - nylo_out = nlo + nlower; - nyhi_out = nhi + nupper; - - nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) * nz/zprd); - nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) * nz/zprd); - nzlo_out = nlo + nlower; - nzhi_out = nhi + nupper; + gc->setup_comm(ngc_buf1,ngc_buf2); + memory->create(gc_buf1,nqty*ngc_buf1,"amoeba:gc_buf1"); + memory->create(gc_buf2,nqty*ngc_buf2,"amoeba:gc_buf2"); // x-pencil decomposition of FFT mesh // global indices range from 0 to N-1 @@ -182,7 +161,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair, nzlo_fft = me_z*nz/npez_fft; nzhi_fft = (me_z+1)*nz/npez_fft - 1; - // grid sizes + // FFT grid sizes // nbrick_owned = owned grid points in brick decomp // nbrick_ghosts = owned + ghost grid points in grid decomp // nfft_owned = owned grid points in FFT decomp @@ -198,27 +177,20 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair, ngrid_either = MAX(nbrick_owned,nfft_owned); - // instantiate FFT, GridComm, and Remap + // instantiate FFT and Remap int tmp; fft1 = new FFT3d(lmp,world,nx,ny,nz, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, - 1,0,&tmp,0); - // 0,0,&tmp,0); + 1,0,&tmp,0); fft2 = new FFT3d(lmp,world,nx,ny,nz, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - //1,0,&tmp,0); 0,0,&tmp,0); - gc = new GridComm(lmp,world,nx,ny,nz, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - - int nqty = flag3d ? 1 : 2; remap = new Remap(lmp,world, nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, @@ -240,33 +212,27 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair, memory->create(grid_fft,ngrid_either,"amoeba:grid_fft"); memory->create(cfft,2*ngrid_either,"amoeba:cfft"); - - int ngc_buf1,ngc_buf2; - gc->setup(ngc_buf1,ngc_buf2); - memory->create(gc_buf1,nqty*ngc_buf1,"amoeba:gc_buf1"); - memory->create(gc_buf2,nqty*ngc_buf2,"amoeba:gc_buf2"); - memory->create(remap_buf,nqty*nfft_owned,"amoeba:remap_buf"); } -/* ---------------------------------------------------------------------- - free all memory -------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ -AmoebaConvolution::~AmoebaConvolution() +void AmoebaConvolution::deallocate_grid() { + delete gc; + + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + + delete fft1; + delete fft2; + delete remap; + memory->destroy3d_offset(grid_brick,nzlo_out,nylo_out,nxlo_out); memory->destroy4d_offset_last(cgrid_brick,nzlo_out,nylo_out,nxlo_out); memory->destroy(grid_fft); memory->destroy(cfft); - memory->destroy(gc_buf1); - memory->destroy(gc_buf2); memory->destroy(remap_buf); - - delete fft1; - delete fft2; - delete gc; - delete remap; } /* ---------------------------------------------------------------------- @@ -324,15 +290,15 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d() // reverse comm for 3d brick grid + ghosts #if DEBUG_AMOEBA - debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm"); + debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE Grid3d"); #endif - gc->reverse_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which, + gc->reverse_comm(Grid3d::PAIR,amoeba,which,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); #if DEBUG_AMOEBA - debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm"); - debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm"); + debug_scalar(GRIDBRICK_IN,"PRE Convo / POST Grid3d"); + debug_file(GRIDBRICK_IN,"pre.convo.post.grid3d"); #endif // copy owned 3d brick grid values to FFT grid @@ -387,15 +353,15 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d() // reverse comm for 4d brick grid + ghosts #if DEBUG_AMOEBA - debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm"); + debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE Grid3d"); #endif - gc->reverse_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which, + gc->reverse_comm(Grid3d::PAIR,amoeba,which,2,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); #if DEBUG_AMOEBA - debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm"); - debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm"); + debug_scalar(GRIDBRICK_IN,"PRE Convo / POST Grid3d"); + debug_file(GRIDBRICK_IN,"pre.convo.post.grid3d"); #endif // copy owned 4d brick grid values to FFT grid @@ -476,10 +442,10 @@ void *AmoebaConvolution::post_convolution_3d() // forward comm to populate ghost grid values #if DEBUG_AMOEBA - debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm"); - debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm"); + debug_scalar(GRIDBRICK_IN,"POST Convo / PRE grid3d"); + debug_file(GRIDBRICK_IN,"post.convo.pre.grid3d"); #endif - gc->forward_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which, + gc->forward_comm(Grid3d::PAIR,amoeba,which,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); return (void *) grid_brick; @@ -518,38 +484,15 @@ void *AmoebaConvolution::post_convolution_4d() // forward comm to populate ghost grid values #if DEBUG_AMOEBA - debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm"); - debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm"); + debug_scalar(GRIDBRICK_IN,"POST Convo / PRE grid3d"); + debug_file(GRIDBRICK_IN,"post.convo.pre.grid3d"); #endif - gc->forward_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which, + gc->forward_comm(Grid3d::PAIR,amoeba,which,2,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); return (void *) cgrid_brick; } -/* ---------------------------------------------------------------------- - convert a sphere in box coords to an ellipsoid in lamda (0-1) - coords and return the tight (axis-aligned) bounding box, does not - preserve vector magnitude - see http://www.loria.fr/~shornus/ellipsoid-bbox.html and - http://yiningkarlli.blogspot.com/2013/02/ - bounding-boxes-for-ellipsoidsfigure.html -------------------------------------------------------------------------- */ - -void AmoebaConvolution::kspacebbox(double r, double *b) -{ - double *h = domain->h; - double lx,ly,lz,xy,xz,yz; - - lx = h[0]; ly = h[1]; lz = h[2]; - yz = h[3]; xz = h[4]; xy = h[5]; - - b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + - xy*xy*yz*yz)/(lx*ly*lz); - b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz); - b[2] = r/lz; -} - /* ---------------------------------------------------------------------- map nprocs to NX by NY grid as PX by PY procs - return optimal px,py copy of PPPM::procs2grid2d() diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h index 2768ff0452..99ad11ade4 100644 --- a/src/AMOEBA/amoeba_convolution.h +++ b/src/AMOEBA/amoeba_convolution.h @@ -42,6 +42,7 @@ class AmoebaConvolution : protected Pointers { AmoebaConvolution(class LAMMPS *, class Pair *, int, int, int, int, int); ~AmoebaConvolution(); + void reset_grid(); void *zero(); FFT_SCALAR *pre_convolution(); void *post_convolution(); @@ -55,7 +56,7 @@ class AmoebaConvolution : protected Pointers { class Pair *amoeba; class FFT3d *fft1, *fft2; - class GridComm *gc; + class Grid3d *gc; class Remap *remap; double ***grid_brick; // 3d real brick grid with ghosts @@ -67,13 +68,14 @@ class AmoebaConvolution : protected Pointers { double *gc_buf1, *gc_buf2; // buffers for GridComm double *remap_buf; // buffer for Remap + void allocate_grid(); + void deallocate_grid(); void *zero_3d(); void *zero_4d(); FFT_SCALAR *pre_convolution_3d(); FFT_SCALAR *pre_convolution_4d(); void *post_convolution_3d(); void *post_convolution_4d(); - void kspacebbox(double, double *); void procs2grid2d(int, int, int, int &, int &); // DEBUG diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp index b8d2c48022..f3af921d85 100644 --- a/src/AMOEBA/amoeba_dispersion.cpp +++ b/src/AMOEBA/amoeba_dispersion.cpp @@ -18,10 +18,8 @@ #include "atom.h" #include "comm.h" #include "domain.h" -#include "fft3d_wrap.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp index af47f04fb5..6bf961cdab 100644 --- a/src/AMOEBA/amoeba_file.cpp +++ b/src/AMOEBA/amoeba_file.cpp @@ -17,14 +17,11 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "force.h" #include "memory.h" -#include "utils.h" #include "tokenizer.h" #include #include -#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index 3fb3e7c705..a6724e2bb7 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -19,16 +19,13 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "fft3d_wrap.h" #include "fix_store_peratom.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "my_page.h" #include "neigh_list.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp index 0bb93cba75..da6483ef40 100644 --- a/src/AMOEBA/amoeba_kspace.cpp +++ b/src/AMOEBA/amoeba_kspace.cpp @@ -217,6 +217,10 @@ void PairAmoeba::bspline_fill() // NOTE: could subtract off nlpts to start with // NOTE: this is place to check that stencil size does not // go out of bounds relative to igrid for a proc's sub-domain + // similar to PPPM::particle_map() + // subtracting eps is strange, and could mess up the check + // better to check here than in methods like grid_mpole() + // but check needs to be valid for all KSpace terms // NOTE: could convert x -> lamda for entire set of Nlocal atoms domain->x2lamda(x[i],lamda); diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp index e40d368f0c..f58395aa1c 100644 --- a/src/AMOEBA/amoeba_multipole.cpp +++ b/src/AMOEBA/amoeba_multipole.cpp @@ -18,14 +18,11 @@ #include "atom.h" #include "comm.h" #include "domain.h" -#include "fft3d_wrap.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "neigh_list.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp index 9342b6213d..4d143c7a22 100644 --- a/src/AMOEBA/amoeba_polar.cpp +++ b/src/AMOEBA/amoeba_polar.cpp @@ -18,10 +18,8 @@ #include "atom.h" #include "comm.h" #include "domain.h" -#include "fft3d_wrap.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp index 30e9a8635e..789674bb8d 100644 --- a/src/AMOEBA/amoeba_repulsion.cpp +++ b/src/AMOEBA/amoeba_repulsion.cpp @@ -16,7 +16,6 @@ #include "atom.h" #include "comm.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp index 6f15150040..5a4057930c 100644 --- a/src/AMOEBA/amoeba_utils.cpp +++ b/src/AMOEBA/amoeba_utils.cpp @@ -15,7 +15,6 @@ #include "pair_amoeba.h" #include "atom.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "fix_store_peratom.h" diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h index b0e145f781..04e4650b4a 100644 --- a/src/AMOEBA/atom_vec_amoeba.h +++ b/src/AMOEBA/atom_vec_amoeba.h @@ -24,7 +24,7 @@ AtomStyle(amoeba,AtomVecAmoeba); namespace LAMMPS_NS { -class AtomVecAmoeba : public AtomVec { +class AtomVecAmoeba : virtual public AtomVec { public: AtomVecAmoeba(class LAMMPS *); ~AtomVecAmoeba() override; diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h index eac5eca260..c936fe987d 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.h +++ b/src/AMOEBA/fix_amoeba_bitorsion.h @@ -119,7 +119,7 @@ class FixAmoebaBiTorsion : public Fix { void chkttor(int, int, int, double &, double &, double &); void bcuint1(double *, double *, double *, double *, double, double, double, double, double, double, double &, double &, double &); - void bcucof(double *, double *, double *, double *, double, double, double[][4]); + void bcucof(double *, double *, double *, double *, double, double, double[4][4]); }; } // namespace LAMMPS_NS #endif diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp index 44f42d9964..b1e403da78 100644 --- a/src/AMOEBA/improper_amoeba.cpp +++ b/src/AMOEBA/improper_amoeba.cpp @@ -22,7 +22,6 @@ #include "memory.h" #include "neighbor.h" #include "pair.h" -#include "update.h" #include diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 652d570019..e8b7a18dba 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -19,25 +19,20 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "fft3d_wrap.h" #include "fix.h" #include "fix_store_peratom.h" #include "force.h" -#include "gridcomm.h" #include "group.h" #include "math_special.h" #include "memory.h" #include "modify.h" #include "my_page.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" -#include "utils.h" -#include +#include #include -#include using namespace LAMMPS_NS; @@ -832,7 +827,7 @@ void PairAmoeba::init_style() // initialize KSpace Ewald settings and FFTs and parallel grid objects // Coulombic grid is used with two orders: bseorder and bsporder - // so need two GridComm instantiations for ghost comm + // so need two Grid3d instantiations for ghost comm if (first_flag) { kewald(); @@ -1418,38 +1413,65 @@ void PairAmoeba::unpack_reverse_comm(int n, int *list, double *buf) } } +/* ---------------------------------------------------------------------- + subset of FFT grids assigned to each proc may have changed + notify each instance of AmoebaConvolution class + called by load balancer when proc subdomains are adjusted +------------------------------------------------------------------------- */ + +void PairAmoeba::reset_grid() +{ + if (use_ewald) { + m_kspace->reset_grid(); + p_kspace->reset_grid(); + pc_kspace->reset_grid(); + i_kspace->reset_grid(); + ic_kspace->reset_grid(); + } + if (use_dewald) d_kspace->reset_grid(); + + // qfac is shared by induce and polar + // gridfft1 is copy of FFT grid used within polar + + memory->destroy(qfac); + memory->destroy(gridfft1); + int nmine = p_kspace->nfft_owned; + memory->create(qfac,nmine,"ameoba/induce:qfac"); + memory->create(gridfft1,2*nmine,"amoeba/polar:gridfft1"); +} + /* ---------------------------------------------------------------------- pack own values to buf to send to another proc ------------------------------------------------------------------------- */ -void PairAmoeba::pack_forward_grid(int flag, void *vbuf, int nlist, int *list) +void PairAmoeba::pack_forward_grid(int which, void *vbuf, int nlist, int *list) { FFT_SCALAR *buf = (FFT_SCALAR *) vbuf; - if (flag == MPOLE_GRID) { + if (which == MPOLE_GRID) { FFT_SCALAR *src = m_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == POLAR_GRID) { + } else if (which == POLAR_GRID) { FFT_SCALAR *src = p_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == POLAR_GRIDC) { + } else if (which == POLAR_GRIDC) { FFT_SCALAR *src = pc_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { buf[n++] = src[2*list[i]]; buf[n++] = src[2*list[i]+1]; } - } else if (flag == DISP_GRID) { + } else if (which == DISP_GRID) { FFT_SCALAR *src = d_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == INDUCE_GRID) { + } else if (which == INDUCE_GRID) { FFT_SCALAR *src = i_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == INDUCE_GRIDC) { + } else if (which == INDUCE_GRIDC) { FFT_SCALAR *src = ic_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { @@ -1463,34 +1485,34 @@ void PairAmoeba::pack_forward_grid(int flag, void *vbuf, int nlist, int *list) unpack another proc's own values from buf and set own ghost values ------------------------------------------------------------------------- */ -void PairAmoeba::unpack_forward_grid(int flag, void *vbuf, int nlist, int *list) +void PairAmoeba::unpack_forward_grid(int which, void *vbuf, int nlist, int *list) { FFT_SCALAR *buf = (FFT_SCALAR *) vbuf; - if (flag == MPOLE_GRID) { + if (which == MPOLE_GRID) { FFT_SCALAR *dest = m_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] = buf[i]; - } else if (flag == POLAR_GRID) { + } else if (which == POLAR_GRID) { FFT_SCALAR *dest = p_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] = buf[i]; - } else if (flag == POLAR_GRIDC) { + } else if (which == POLAR_GRIDC) { FFT_SCALAR *dest = pc_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { dest[2*list[i]] = buf[n++]; dest[2*list[i]+1] = buf[n++]; } - } else if (flag == DISP_GRID) { + } else if (which == DISP_GRID) { FFT_SCALAR *dest = d_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] = buf[i]; - } else if (flag == INDUCE_GRID) { + } else if (which == INDUCE_GRID) { FFT_SCALAR *dest = i_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] = buf[i]; - } else if (flag == INDUCE_GRIDC) { + } else if (which == INDUCE_GRIDC) { FFT_SCALAR *dest = ic_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { @@ -1504,34 +1526,34 @@ void PairAmoeba::unpack_forward_grid(int flag, void *vbuf, int nlist, int *list) pack ghost values into buf to send to another proc ------------------------------------------------------------------------- */ -void PairAmoeba::pack_reverse_grid(int flag, void *vbuf, int nlist, int *list) +void PairAmoeba::pack_reverse_grid(int which, void *vbuf, int nlist, int *list) { FFT_SCALAR *buf = (FFT_SCALAR *) vbuf; - if (flag == MPOLE_GRID) { + if (which == MPOLE_GRID) { FFT_SCALAR *src = m_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == POLAR_GRID) { + } else if (which == POLAR_GRID) { FFT_SCALAR *src = p_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == POLAR_GRIDC) { + } else if (which == POLAR_GRIDC) { FFT_SCALAR *src = pc_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { buf[n++] = src[2*list[i]]; buf[n++] = src[2*list[i]+1]; } - } else if (flag == DISP_GRID) { + } else if (which == DISP_GRID) { FFT_SCALAR *src = d_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == INDUCE_GRID) { + } else if (which == INDUCE_GRID) { FFT_SCALAR *src = i_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; - } else if (flag == INDUCE_GRIDC) { + } else if (which == INDUCE_GRIDC) { FFT_SCALAR *src = ic_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { @@ -1545,34 +1567,34 @@ void PairAmoeba::pack_reverse_grid(int flag, void *vbuf, int nlist, int *list) unpack another proc's ghost values from buf and add to own values ------------------------------------------------------------------------- */ -void PairAmoeba::unpack_reverse_grid(int flag, void *vbuf, int nlist, int *list) +void PairAmoeba::unpack_reverse_grid(int which, void *vbuf, int nlist, int *list) { FFT_SCALAR *buf = (FFT_SCALAR *) vbuf; - if (flag == MPOLE_GRID) { + if (which == MPOLE_GRID) { FFT_SCALAR *dest = m_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] += buf[i]; - } else if (flag == POLAR_GRID) { + } else if (which == POLAR_GRID) { FFT_SCALAR *dest = p_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] += buf[i]; - } else if (flag == POLAR_GRIDC) { + } else if (which == POLAR_GRIDC) { FFT_SCALAR *dest = pc_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { dest[2*list[i]] += buf[n++]; dest[2*list[i]+1] += buf[n++]; } - } else if (flag == DISP_GRID) { + } else if (which == DISP_GRID) { FFT_SCALAR *dest = d_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] += buf[i]; - } else if (flag == INDUCE_GRID) { + } else if (which == INDUCE_GRID) { FFT_SCALAR *dest = i_kspace->grid_brick_start; for (int i = 0; i < nlist; i++) dest[list[i]] += buf[i]; - } else if (flag == INDUCE_GRIDC) { + } else if (which == INDUCE_GRIDC) { FFT_SCALAR *dest = ic_kspace->grid_brick_start; int n = 0; for (int i = 0; i < nlist; i++) { diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h index 6c3964361d..847764244b 100644 --- a/src/AMOEBA/pair_amoeba.h +++ b/src/AMOEBA/pair_amoeba.h @@ -44,6 +44,8 @@ class PairAmoeba : public Pair { int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; + void reset_grid() override; + void pack_forward_grid(int, void *, int, int *) override; void unpack_forward_grid(int, void *, int, int *) override; void pack_reverse_grid(int, void *, int, int *) override; diff --git a/src/ASPHERE/pair_ylz.cpp b/src/ASPHERE/pair_ylz.cpp index afedf635d5..31cbf3f929 100644 --- a/src/ASPHERE/pair_ylz.cpp +++ b/src/ASPHERE/pair_ylz.cpp @@ -256,7 +256,7 @@ void PairYLZ::coeff(int narg, char **arg) void PairYLZ::init_style() { - avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + avec = dynamic_cast(atom->style_match("ellipsoid")); if (!avec) error->all(FLERR, "Pair style ylz requires atom style ellipsoid"); neighbor->request(this, instance_me); diff --git a/src/ATC/Install.sh b/src/ATC/Install.sh index e1dacdd7d6..2194685f92 100755 --- a/src/ATC/Install.sh +++ b/src/ATC/Install.sh @@ -60,7 +60,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*atc.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/atc\/Makefile.lammps @@ -74,7 +74,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*atc.*$/d' ../Makefile.package.settings fi fi diff --git a/src/AWPMD/Install.sh b/src/AWPMD/Install.sh index 70e87c3fbc..0e2e2d3473 100755 --- a/src/AWPMD/Install.sh +++ b/src/AWPMD/Install.sh @@ -46,7 +46,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*awpmd.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/awpmd\/Makefile.lammps @@ -60,7 +60,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*awpmd.*$/d' ../Makefile.package.settings fi fi diff --git a/src/AWPMD/atom_vec_wavepacket.h b/src/AWPMD/atom_vec_wavepacket.h index 80f002ea1d..cc7c34191c 100644 --- a/src/AWPMD/atom_vec_wavepacket.h +++ b/src/AWPMD/atom_vec_wavepacket.h @@ -24,7 +24,7 @@ AtomStyle(wavepacket,AtomVecWavepacket); namespace LAMMPS_NS { -class AtomVecWavepacket : public AtomVec { +class AtomVecWavepacket : virtual public AtomVec { public: AtomVecWavepacket(class LAMMPS *); diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp index f0cac301f4..3d2ced5429 100644 --- a/src/BPM/atom_vec_bpm_sphere.cpp +++ b/src/BPM/atom_vec_bpm_sphere.cpp @@ -20,7 +20,6 @@ #include "fix_adapt.h" #include "math_const.h" #include "modify.h" -#include "utils.h" #include diff --git a/src/BPM/atom_vec_bpm_sphere.h b/src/BPM/atom_vec_bpm_sphere.h index 5789c5763c..38ce3d9bca 100644 --- a/src/BPM/atom_vec_bpm_sphere.h +++ b/src/BPM/atom_vec_bpm_sphere.h @@ -24,7 +24,7 @@ AtomStyle(bpm/sphere,AtomVecBPMSphere); namespace LAMMPS_NS { -class AtomVecBPMSphere : public AtomVec { +class AtomVecBPMSphere : virtual public AtomVec { public: AtomVecBPMSphere(class LAMMPS *); void process_args(int, char **) override; diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index 7772e13fe5..4d65fe7684 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -25,7 +25,8 @@ #include "modify.h" #include "update.h" -#include +#include +#include using namespace LAMMPS_NS; diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h index feebbdb2b2..cc2e46d5d3 100644 --- a/src/BPM/bond_bpm.h +++ b/src/BPM/bond_bpm.h @@ -16,8 +16,6 @@ #include "bond.h" -#include - namespace LAMMPS_NS { class BondBPM : public Bond { diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index 93ea2aafaf..3085488ef9 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -19,13 +19,13 @@ #include "error.h" #include "fix_bond_history.h" #include "force.h" -#include "math_const.h" #include "math_extra.h" #include "memory.h" #include "modify.h" #include "neighbor.h" #include +#include #define EPSILON 1e-10 diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp index 9832aab0e2..ed4e71daf1 100644 --- a/src/BPM/bond_bpm_spring.cpp +++ b/src/BPM/bond_bpm_spring.cpp @@ -23,6 +23,9 @@ #include "modify.h" #include "neighbor.h" +#include +#include + #define EPSILON 1e-10 using namespace LAMMPS_NS; diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index f63bbf69e5..4f0fc4c3f0 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -15,12 +15,8 @@ #include "atom.h" #include "comm.h" -#include "error.h" #include "force.h" #include "memory.h" -#include "update.h" - -#include using namespace LAMMPS_NS; @@ -29,7 +25,7 @@ using namespace LAMMPS_NS; ComputeNBondAtom::ComputeNBondAtom(LAMMPS *_lmp, int narg, char **arg) : Compute(_lmp, narg, arg), nbond(nullptr) { - if (narg < 3) error->all(FLERR, "Illegal compute nbond/atom command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "compute nbond/atom", error); peratom_flag = 1; size_peratom_cols = 0; diff --git a/src/BPM/fix_nve_bpm_sphere.cpp b/src/BPM/fix_nve_bpm_sphere.cpp index cf57092ca5..ceab07822e 100644 --- a/src/BPM/fix_nve_bpm_sphere.cpp +++ b/src/BPM/fix_nve_bpm_sphere.cpp @@ -14,13 +14,10 @@ #include "fix_nve_bpm_sphere.h" #include "atom.h" -#include "atom_vec.h" #include "domain.h" #include "error.h" -#include "force.h" #include "math_extra.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp index d58f087a02..1177156359 100644 --- a/src/BPM/pair_bpm_spring.cpp +++ b/src/BPM/pair_bpm_spring.cpp @@ -19,7 +19,8 @@ #include "force.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" + +#include using namespace LAMMPS_NS; diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp index 4ff678866c..5ce57df7ce 100644 --- a/src/BROWNIAN/fix_brownian_asphere.cpp +++ b/src/BROWNIAN/fix_brownian_asphere.cpp @@ -27,6 +27,8 @@ #include "math_extra.h" #include "random_mars.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/CG-DNA/atom_vec_oxdna.h b/src/CG-DNA/atom_vec_oxdna.h index 667a6243fc..91318574eb 100644 --- a/src/CG-DNA/atom_vec_oxdna.h +++ b/src/CG-DNA/atom_vec_oxdna.h @@ -24,7 +24,7 @@ AtomStyle(oxdna,AtomVecOxdna); namespace LAMMPS_NS { -class AtomVecOxdna : public AtomVec { +class AtomVecOxdna : virtual public AtomVec { public: AtomVecOxdna(class LAMMPS *); diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index 4d17fddc5d..4d78145207 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -92,7 +92,6 @@ void PairBrownian::compute(int eflag, int vflag) double prethermostat; double xl[3], a_sq, a_sh, a_pu, Fbmag; double p1[3], p2[3], p3[3]; - int overlaps = 0; // This section of code adjusts R0/RT0/RS0 if necessary due to changes // in the volume fraction as a result of fix deform or moving walls @@ -187,10 +186,6 @@ void PairBrownian::compute(int eflag, int vflag) h_sep = r - 2.0 * radi; - // check for overlaps - - if (h_sep < 0.0) overlaps++; - // if less than minimum gap, use minimum gap instead if (r < cut_inner[itype][jtype]) h_sep = cut_inner[itype][jtype] - 2.0 * radi; @@ -336,9 +331,6 @@ void PairBrownian::compute(int eflag, int vflag) } } - int print_overlaps = 0; - if (print_overlaps && overlaps) printf("Number of overlaps=%d\n", overlaps); - if (vflag_fdotr) virial_fdotr_compute(); } diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index c356669f3f..2654410c03 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -72,7 +72,6 @@ void PairBrownianPoly::compute(int eflag, int vflag) int nlocal = atom->nlocal; double vxmu2f = force->vxmu2f; - int overlaps = 0; double randr; double prethermostat; double xl[3],a_sq,a_sh,a_pu,Fbmag; @@ -176,10 +175,6 @@ void PairBrownianPoly::compute(int eflag, int vflag) h_sep = r - radi-radj; - // check for overlaps - - if (h_sep < 0.0) overlaps++; - // if less than minimum gap, use minimum gap instead if (r < cut_inner[itype][jtype]) diff --git a/src/COLVARS/Install.sh b/src/COLVARS/Install.sh index d67883a416..ebabfd7a1e 100755 --- a/src/COLVARS/Install.sh +++ b/src/COLVARS/Install.sh @@ -47,7 +47,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*colvars.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*colvars.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/colvars\/Makefile.lammps @@ -62,7 +62,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*colvars.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*colvars.*$/d' ../Makefile.package.settings fi fi diff --git a/src/COMPRESS/Install.sh b/src/COMPRESS/Install.sh index ab9dac33dc..c0d926cba4 100755 --- a/src/COMPRESS/Install.sh +++ b/src/COMPRESS/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*compress.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*compress.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/compress\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*compress.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*compress.*$/d' ../Makefile.package.settings fi fi diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 2adb6c16ae..49e8a4dd47 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -31,9 +31,6 @@ #include "modify.h" #include "update.h" -#include - - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h index b8bcf62fa3..34fe11b249 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.h +++ b/src/DIELECTRIC/atom_vec_dielectric.h @@ -24,7 +24,7 @@ AtomStyle(dielectric,AtomVecDielectric); namespace LAMMPS_NS { -class AtomVecDielectric : public AtomVec { +class AtomVecDielectric : virtual public AtomVec { friend class PairLJCutCoulDebyeDielectric; friend class PairLJLongCoulLongDielectric; diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp index 4e157e9f2a..5e74b36937 100644 --- a/src/DIELECTRIC/msm_dielectric.cpp +++ b/src/DIELECTRIC/msm_dielectric.cpp @@ -20,10 +20,9 @@ #include "atom.h" #include "atom_vec_dielectric.h" -#include "comm.h" #include "domain.h" #include "error.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" @@ -130,7 +129,7 @@ void MSMDielectric::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_RHO, + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points @@ -139,7 +138,7 @@ void MSMDielectric::compute(int eflag, int vflag) for (int n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO, + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); @@ -152,15 +151,15 @@ void MSMDielectric::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO, + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { @@ -171,7 +170,7 @@ void MSMDielectric::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -184,27 +183,27 @@ void MSMDielectric::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD, + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_AD, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(GridComm::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp index 1f01cda143..e11ed107ad 100644 --- a/src/DIELECTRIC/pppm_dielectric.cpp +++ b/src/DIELECTRIC/pppm_dielectric.cpp @@ -20,11 +20,9 @@ #include "atom.h" #include "atom_vec_dielectric.h" -#include "comm.h" #include "domain.h" #include "error.h" -#include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -129,8 +127,8 @@ void PPPMDielectric::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -144,21 +142,21 @@ void PPPMDielectric::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp index 5ef35381d0..e8d4d621df 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.cpp +++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp @@ -18,13 +18,12 @@ #include "pppm_disp_dielectric.h" -#include "angle.h" #include "atom.h" #include "atom_vec_dielectric.h" #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" @@ -148,8 +147,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_c(); - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in, density_brick,density_fft,work1,remap); @@ -163,14 +162,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag) virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ad(); if (vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1,work2,density_fft,fft1,fft2, @@ -182,14 +181,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag) vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ik(); if (evflag_atom) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_c_peratom(); @@ -206,8 +205,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_g(); - gc6->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6, density_brick_g,density_fft_g,work1_6,remap_6); @@ -222,14 +221,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ad(); if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_GEOM, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_GEOM,6,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -243,14 +241,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_GEOM,3,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ik(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_GEOM, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_GEOM,7,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } @@ -268,8 +265,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_a(); - gc6->reverse_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - REVERSE_RHO_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_a(); @@ -298,14 +295,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_AD_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ad(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,42,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_ARITH, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_ARITH,42,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -340,14 +336,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(GridComm::KSPACE,this,21,sizeof(FFT_SCALAR), - FORWARD_IK_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_ARITH,21,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ik(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,49,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_ARITH, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_ARITH,49,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } @@ -365,8 +360,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_none(); - gc6->reverse_comm(GridComm::KSPACE,this,nsplit_alloc,sizeof(FFT_SCALAR), - REVERSE_RHO_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_NONE,nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -380,14 +375,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,1*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_NONE,1*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ad(); if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_NONE,6*nsplit_alloc,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -401,14 +395,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,3*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_NONE,3*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ik(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_NONE,7*nsplit_alloc,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp index 6bbfe5ae0d..b3f6693e9e 100644 --- a/src/DIFFRACTION/fix_saed_vtk.cpp +++ b/src/DIFFRACTION/fix_saed_vtk.cpp @@ -407,7 +407,6 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep) // Finding the intersection of the reciprical space and Ewald sphere int NROW1 = 0; - int NROW2 = 0; double dinv2 = 0.0; double r = 0.0; double K[3]; @@ -425,11 +424,9 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep) fprintf(fp,"%g\n",vector_total[NROW1]/norm); fflush(fp); NROW1++; - NROW2++; } else { fprintf(fp,"%d\n",-1); fflush(fp); - NROW2++; } } } @@ -449,17 +446,14 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep) if ( (r > (R_Ewald - dR_Ewald) ) && (r < (R_Ewald + dR_Ewald) )) { fprintf(fp,"%g\n",vector_total[NROW1]/norm); fflush(fp); - NROW2++; NROW1++; } else { fprintf(fp,"%d\n",-1); fflush(fp); - NROW2++; } } else { fprintf(fp,"%d\n",-1); fflush(fp); - NROW2++; } } } diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 9970e6ccb0..923454a39f 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -24,7 +24,7 @@ AtomStyle(dipole,AtomVecDipole); namespace LAMMPS_NS { -class AtomVecDipole : public AtomVec { +class AtomVecDipole : virtual public AtomVec { public: AtomVecDipole(class LAMMPS *); diff --git a/src/DPD-BASIC/pair_dpd_ext.h b/src/DPD-BASIC/pair_dpd_ext.h index 6f60a6ce97..e7d86ef3bf 100644 --- a/src/DPD-BASIC/pair_dpd_ext.h +++ b/src/DPD-BASIC/pair_dpd_ext.h @@ -49,7 +49,6 @@ class PairDPDExt : public Pair { double **sigma, **sigmaT; double **ws, **wsT; class RanMars *random; - virtual void allocate(); }; diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.h b/src/DPD-BASIC/pair_dpd_ext_tstat.h index d1bb8c53de..daae388aa6 100644 --- a/src/DPD-BASIC/pair_dpd_ext_tstat.h +++ b/src/DPD-BASIC/pair_dpd_ext_tstat.h @@ -40,8 +40,6 @@ class PairDPDExtTstat : public PairDPDExt { protected: double t_start, t_stop; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/DPD-MESO/atom_vec_edpd.h b/src/DPD-MESO/atom_vec_edpd.h index a9dca7ed26..43da20be70 100644 --- a/src/DPD-MESO/atom_vec_edpd.h +++ b/src/DPD-MESO/atom_vec_edpd.h @@ -24,7 +24,7 @@ AtomStyle(edpd,AtomVecEDPD); namespace LAMMPS_NS { -class AtomVecEDPD : public AtomVec { +class AtomVecEDPD : virtual public AtomVec { public: AtomVecEDPD(class LAMMPS *); void init() override; diff --git a/src/DPD-MESO/atom_vec_mdpd.h b/src/DPD-MESO/atom_vec_mdpd.h index 9516bcfa9c..9c2f293ba7 100644 --- a/src/DPD-MESO/atom_vec_mdpd.h +++ b/src/DPD-MESO/atom_vec_mdpd.h @@ -24,7 +24,7 @@ AtomStyle(mdpd,AtomVecMDPD); namespace LAMMPS_NS { -class AtomVecMDPD : public AtomVec { +class AtomVecMDPD : virtual public AtomVec { public: AtomVecMDPD(class LAMMPS *); void init() override; diff --git a/src/DPD-MESO/atom_vec_tdpd.h b/src/DPD-MESO/atom_vec_tdpd.h index c5fc2991a4..8bed9eb3a7 100644 --- a/src/DPD-MESO/atom_vec_tdpd.h +++ b/src/DPD-MESO/atom_vec_tdpd.h @@ -24,7 +24,7 @@ AtomStyle(tdpd,AtomVecTDPD); namespace LAMMPS_NS { -class AtomVecTDPD : public AtomVec { +class AtomVecTDPD : virtual public AtomVec { public: AtomVecTDPD(class LAMMPS *); void process_args(int, char **) override; diff --git a/src/DPD-REACT/atom_vec_dpd.h b/src/DPD-REACT/atom_vec_dpd.h index 32bf9a25a8..7b50e26236 100644 --- a/src/DPD-REACT/atom_vec_dpd.h +++ b/src/DPD-REACT/atom_vec_dpd.h @@ -24,7 +24,7 @@ AtomStyle(dpd,AtomVecDPD); namespace LAMMPS_NS { -class AtomVecDPD : public AtomVec { +class AtomVecDPD : virtual public AtomVec { public: AtomVecDPD(class LAMMPS *); @@ -32,7 +32,7 @@ class AtomVecDPD : public AtomVec { void unpack_restart_init(int) override; void data_atom_post(int) override; - private: + protected: double *rho, *dpdTheta; double *uCond, *uMech, *uChem; double *uCG, *uCGnew; diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp index 9939a19bb3..96eb9d4572 100644 --- a/src/DPD-REACT/fix_rx.cpp +++ b/src/DPD-REACT/fix_rx.cpp @@ -390,7 +390,6 @@ void FixRX::initSparse() int mxprod = 0; int mxreac = 0; int mxspec = 0; - int nIntegral = 0; for (int i = 0; i < nreactions; ++i) { int nreac_i = 0, nprod_i = 0; std::string pstr, rstr; @@ -430,7 +429,6 @@ void FixRX::initSparse() mxreac = std::max( mxreac, nreac_i ); mxprod = std::max( mxprod, nprod_i ); mxspec = std::max( mxspec, nreac_i + nprod_i ); - if (allAreIntegral) nIntegral++; } if (comm->me == 0 && Verbosity > 1) { diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp index c1bb93931d..d763ff0671 100644 --- a/src/EFF/atom_vec_electron.cpp +++ b/src/EFF/atom_vec_electron.cpp @@ -20,6 +20,8 @@ #include "atom.h" #include "citeme.h" +#include + using namespace LAMMPS_NS; static const char cite_user_eff_package[] = diff --git a/src/EFF/atom_vec_electron.h b/src/EFF/atom_vec_electron.h index 6e4c123419..3c268182bc 100644 --- a/src/EFF/atom_vec_electron.h +++ b/src/EFF/atom_vec_electron.h @@ -24,7 +24,7 @@ AtomStyle(electron,AtomVecElectron); namespace LAMMPS_NS { -class AtomVecElectron : public AtomVec { +class AtomVecElectron : virtual public AtomVec { public: AtomVecElectron(class LAMMPS *); diff --git a/src/EFF/compute_temp_region_eff.cpp b/src/EFF/compute_temp_region_eff.cpp index e41adeb5c2..ff20d48124 100644 --- a/src/EFF/compute_temp_region_eff.cpp +++ b/src/EFF/compute_temp_region_eff.cpp @@ -141,12 +141,6 @@ double ComputeTempRegionEff::compute_scalar() if (dof < 0.0 && tarray_all[0] > 0.0) error->all(FLERR, "Temperature compute degrees of freedom < 0"); - int one = 0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { - if (abs(spin[i]) == 1) one++; - } - if (dof > 0.0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz); else diff --git a/src/ELECTRODE/Install.sh b/src/ELECTRODE/Install.sh index 65d0b404da..561df0dce0 100755 --- a/src/ELECTRODE/Install.sh +++ b/src/ELECTRODE/Install.sh @@ -49,11 +49,11 @@ if (test $1 = 1) then sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(electrode_SYSLIB) |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*electrode.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*electrode.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ - include ..\/..\/lib\/electrode\/Makefile.lammps - ' ../Makefile.package.settings +include ..\/..\/lib\/electrode\/Makefile.lammps +' ../Makefile.package.settings fi elif (test $1 = 0) then @@ -61,7 +61,7 @@ elif (test $1 = 0) then sed -i -e 's/[^ \t]*electrode[^ \t]* //g' ../Makefile.package fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*electrode.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*electrode.*$/d' ../Makefile.package.settings fi fi diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 1362026eb3..5faac5a252 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -29,6 +29,9 @@ #include "neigh_list.h" #include "pair.h" +#include +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 1a1b877406..245ba57727 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -29,6 +29,9 @@ #include "neigh_list.h" #include "pair.h" +#include +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index a0a081deb0..99266ed450 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -18,6 +18,7 @@ #include "ewald_electrode.h" #include "atom.h" +#include "boundary_correction.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -32,7 +33,6 @@ #include #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 73c029a61f..2c39a57532 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -20,7 +20,6 @@ #include "atom.h" #include "citeme.h" #include "comm.h" -#include "compute.h" #include "domain.h" #include "electrode_accel_interface.h" #include "electrode_math.h" @@ -37,12 +36,15 @@ #include "neigh_request.h" #include "neighbor.h" #include "pair.h" -#include "pointers.h" #include "text_file_reader.h" #include "variable.h" +#include #include -#include +#include +#include +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -867,7 +869,7 @@ void FixElectrodeConp::update_charges() accel_interface->intel_pack_buffers(); } -std::vector FixElectrodeConp::ele_ele_interaction(std::vector q_local) +std::vector FixElectrodeConp::ele_ele_interaction(const std::vector& q_local) { assert(q_local.size() == nlocalele); assert(algo == Algo::CG || algo == Algo::MATRIX_CG); @@ -1415,14 +1417,13 @@ void FixElectrodeConp::gather_list_iele() } taglist_local.clear(); iele_to_group_local.clear(); - for (int i = 0, iele = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { tagint const t = tag[i]; if (matrix_algo) list_iele.push_back(tag_to_iele[t]); taglist_local.push_back(t); for (int g = 0; g < num_of_groups; g++) if (mask[i] & group_bits[g]) iele_to_group_local.push_back(g); - iele++; } } nlocalele = static_cast(taglist_local.size()); // just for safety diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 42b0e5f52b..5d3131bcce 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -26,15 +26,19 @@ FixStyle(electrode/conp, FixElectrodeConp); #ifndef LMP_FIX_ELECTRODE_CONP_H #define LMP_FIX_ELECTRODE_CONP_H -#include "electrode_accel_interface.h" #include "fix.h" -#include #include #include #include namespace LAMMPS_NS { +// forward decls + +class ElectrodeAccelInterface; +class ElectrodeVector; +class NeighList; +class Pair; class FixElectrodeConp : public Fix { @@ -75,7 +79,7 @@ class FixElectrodeConp : public Fix { virtual std::vector constraint_projection(std::vector); virtual std::vector constraint_correction(std::vector); virtual void compute_macro_matrices(); - std::vector ele_ele_interaction(std::vector); + std::vector ele_ele_interaction(const std::vector &); std::vector group_psi; std::vector group_bits; std::vector groups; @@ -102,7 +106,7 @@ class FixElectrodeConp : public Fix { private: std::string output_file_inv, output_file_mat, output_file_vec; std::string input_file_inv, input_file_mat; - class ElectrodeVector *elyt_vector, *elec_vector; + ElectrodeVector *elyt_vector, *elec_vector; double **capacitance, **elastance; bool read_inv, read_mat, write_inv, write_mat, write_vec; bool matrix_algo, need_array_compute, need_elec_vector; @@ -121,8 +125,8 @@ class FixElectrodeConp : public Fix { void compute_sd_vectors(); void compute_sd_vectors_ffield(); int groupnum_from_name(char *); - class Pair *pair; - class NeighList *mat_neighlist, *vec_neighlist; + Pair *pair; + NeighList *mat_neighlist, *vec_neighlist; std::vector etypes; int mat_request, vec_request; void request_etypes_neighlists(); diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp index 3bdf446f53..52c0a3ce4c 100644 --- a/src/ELECTRODE/fix_electrode_thermo.cpp +++ b/src/ELECTRODE/fix_electrode_thermo.cpp @@ -20,12 +20,13 @@ #include "atom.h" #include "error.h" #include "fix_electrode_conp.h" -#include "force.h" #include "input.h" #include "random_mars.h" #include "update.h" #include "variable.h" +#include + using namespace LAMMPS_NS; #define NUM_GROUPS 2 diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index b43c804eb2..7418a052e6 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -26,7 +26,7 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -201,10 +201,6 @@ void PPPMElectrode::init() // free all arrays previously allocated deallocate(); - delete fft1; - delete fft2; - delete remap; - delete gc; if (peratom_allocate_flag) deallocate_peratom(); if (group_allocate_flag) deallocate_groups(); @@ -214,7 +210,7 @@ void PPPMElectrode::init() // or overlap is allowed, then done // else reduce order and try again - GridComm *gctmp = nullptr; + gc = nullptr; int iteration = 0; while (order >= minorder) { @@ -228,23 +224,22 @@ void PPPMElectrode::init() set_grid_local(); if (overlap_allowed) break; - gctmp = - new GridComm(lmp, world, nx_pppm, ny_pppm, nz_pppm, nxlo_in, nxhi_in, nylo_in, nyhi_in, - nzlo_in, nzhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + gc = new Grid3d(lmp, world, nx_pppm, ny_pppm, nz_pppm, nxlo_in, nxhi_in, nylo_in, nyhi_in, + nzlo_in, nzhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); int tmp1, tmp2; - gctmp->setup(tmp1, tmp2); - if (gctmp->ghost_adjacent()) break; - delete gctmp; + gc->setup_comm(tmp1, tmp2); + if (gc->ghost_adjacent()) break; + delete gc; order--; iteration++; } if (order < minorder) error->all(FLERR, "PPPM/electrode order < minimum allowed order"); - if (!overlap_allowed && !gctmp->ghost_adjacent()) + if (!overlap_allowed && !gc->ghost_adjacent()) error->all(FLERR, "PPPM/electrode grid stencil extends beyond nearest neighbor processor"); - if (gctmp) delete gctmp; + if (gc) delete gc; // adjust g_ewald @@ -279,6 +274,7 @@ void PPPMElectrode::init() // pre-compute Green's function denomiator expansion // pre-compute 1d charge distribution coefficients + compute_gf_denom(); if (differentiation_flag == 1) compute_sf_precoeff(); compute_rho_coeff(); @@ -390,7 +386,7 @@ void PPPMElectrode::setup() called by fix balance b/c it changed sizes of processor sub-domains ------------------------------------------------------------------------- */ -void PPPMElectrode::setup_grid() +void PPPMElectrode::reset_grid() { // free all arrays previously allocated @@ -456,7 +452,7 @@ void PPPMElectrode::compute(int eflag, int vflag) // TODO: this is dangerous now that compute_vector's interface has been // changed since a compute could call an arbitrary source, needs tightening make_rho_in_brick(last_source_grpbit, density_brick, !last_invert_source); - gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); for (int nz = nzlo_out; nz <= nzhi_out; nz++) for (int ny = nylo_out; ny <= nyhi_out; ny++) @@ -470,7 +466,7 @@ void PPPMElectrode::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -487,20 +483,20 @@ void PPPMElectrode::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK, 3, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD_PERATOM, 6, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK_PERATOM, 7, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -598,7 +594,7 @@ void PPPMElectrode::compute_vector(double *vec, int sensor_grpbit, int source_gr make_rho_in_brick(source_grpbit, electrolyte_density_brick, invert_source); density_brick = electrolyte_density_brick; density_fft = electrolyte_density_fft; - gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); brick2fft(); // switch back pointers @@ -626,7 +622,7 @@ void PPPMElectrode::compute_vector(double *vec, int sensor_grpbit, int source_gr u_brick[k][j][i] = work2[n]; n += 2; } - gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); project_psi(vec, sensor_grpbit); compute_vector_called = true; @@ -678,7 +674,7 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix, bool timer_fla // fft green's function k -> r (double) double *greens_real; memory->create(greens_real, nz_pppm * ny_pppm * nx_pppm, "pppm/electrode:greens_real"); - memset(greens_real, 0, nz_pppm * ny_pppm * nx_pppm * sizeof(double)); + memset(greens_real, 0, (std::size_t)nz_pppm * (std::size_t)ny_pppm * (std::size_t)nx_pppm * sizeof(double)); for (int i = 0, n = 0; i < nfft; i++) { work2[n++] = greensfn[i]; work2[n++] = ZEROF; @@ -871,7 +867,7 @@ void PPPMElectrode::two_step_multiplication(bigint *imat, double *greens_real, d double **gw; memory->create(gw, nmat, nxyz, "pppm/electrode:gw"); - memset(&(gw[0][0]), 0, nmat * nxyz * sizeof(double)); + memset(&(gw[0][0]), 0, (std::size_t)nmat * (std::size_t)nxyz * sizeof(double)); auto fmod = [](int x, int n) { // fast unsigned mod int r = abs(x); @@ -967,8 +963,7 @@ void PPPMElectrode::two_step_multiplication(bigint *imat, double *greens_real, d /* ---------------------------------------------------------------------- allocate memory that depends on # of K-vectors and order -------------------------------------------------------------------------- -*/ +------------------------------------------------------------------------- */ void PPPMElectrode::allocate() { @@ -983,10 +978,123 @@ void PPPMElectrode::allocate() boundcorr = new BoundaryCorrection(lmp); } + // ---------------------------------------------------------------------- + // code from PPPM::allocate(), altered to use different Grid3d constructor + // ---------------------------------------------------------------------- + + // create ghost grid object for rho and electric field communication + // returns local owned and ghost grid bounds + // setup communication patterns and buffers + + gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + + gc->setup_comm(ngc_buf1,ngc_buf2); + + if (differentiation_flag) npergrid = 1; + else npergrid = 3; + + memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); + memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); + + // tally local grid sizes + // ngrid = count of owned+ghost grid cells on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // same as count of owned grid cells + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_both = greater of nfft and nfft_brick + + ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * + (nzhi_out-nzlo_out+1); + + nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * + (nzhi_in-nzlo_in+1); + + nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * + (nzhi_fft-nzlo_fft+1); + + nfft_both = MAX(nfft,nfft_brick); + + // allocate distributed grid data + + memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:density_brick"); + + memory->create(density_fft,nfft_both,"pppm:density_fft"); + memory->create(greensfn,nfft_both,"pppm:greensfn"); + memory->create(work1,2*nfft_both,"pppm:work1"); + memory->create(work2,2*nfft_both,"pppm:work2"); + memory->create(vg,nfft_both,6,"pppm:vg"); + + if (triclinic == 0) { + memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx"); + memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky"); + memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz"); + } else { + memory->create(fkx,nfft_both,"pppm:fkx"); + memory->create(fky,nfft_both,"pppm:fky"); + memory->create(fkz,nfft_both,"pppm:fkz"); + } + + if (differentiation_flag == 1) { + memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:u_brick"); + + memory->create(sf_precoeff1,nfft_both,"pppm:sf_precoeff1"); + memory->create(sf_precoeff2,nfft_both,"pppm:sf_precoeff2"); + memory->create(sf_precoeff3,nfft_both,"pppm:sf_precoeff3"); + memory->create(sf_precoeff4,nfft_both,"pppm:sf_precoeff4"); + memory->create(sf_precoeff5,nfft_both,"pppm:sf_precoeff5"); + memory->create(sf_precoeff6,nfft_both,"pppm:sf_precoeff6"); + + } else { + memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vdx_brick"); + memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vdy_brick"); + memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vdz_brick"); + } + + // summation coeffs + + order_allocated = order; + if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b"); + memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d"); + memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d"); + memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff"); + memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2, + "pppm:drho_coeff"); + + // create 2 FFTs and a Remap + // 1st FFT keeps data in FFT decomposition + // 2nd FFT returns data in 3d brick decomposition + // remap takes data from 3d brick to FFT decomposition + + int tmp; + + fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + 0,0,&tmp,collective_flag); + + fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + 0,0,&tmp,collective_flag); + + remap = new Remap(lmp,world, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + 1,0,0,FFT_PRECISION,collective_flag); + + // ELECTRODE specific allocations + memory->create3d_offset(electrolyte_density_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "pppm/electrode:electrolyte_density_brick"); memory->create(electrolyte_density_fft, nfft_both, "pppm/electrode:electrolyte_density_fft"); - PPPM::allocate(); + if (differentiation_flag != 1) memory->create3d_offset(u_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "pppm:u_brick"); @@ -999,6 +1107,11 @@ void PPPMElectrode::allocate() void PPPMElectrode::deallocate() { + delete gc; + gc = nullptr; + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + if (boundcorr != nullptr) delete boundcorr; memory->destroy3d_offset(electrolyte_density_brick, nzlo_out, nylo_out, nxlo_out); memory->destroy(electrolyte_density_fft); @@ -1035,8 +1148,12 @@ void PPPMElectrode::deallocate() memory->destroy2d_offset(rho_coeff, (1 - order_allocated) / 2); memory->destroy2d_offset(drho_coeff, (1 - order_allocated) / 2); - memory->destroy(gc_buf1); - memory->destroy(gc_buf2); + delete fft1; + delete fft2; + delete remap; + fft1 = nullptr; + fft2 = nullptr; + remap = nullptr; } void PPPMElectrode::allocate_peratom() @@ -1311,10 +1428,8 @@ double PPPMElectrode::compute_qopt() set local subset of PPPM/FFT grid that I own n xyz lo/hi in = 3d brick that I own (inclusive) n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive) - n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in -yz) -------------------------------------------------------------------------- -*/ + n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz) +------------------------------------------------------------------------- */ void PPPMElectrode::set_grid_local() { @@ -1358,6 +1473,7 @@ void PPPMElectrode::set_grid_local() shift = OFFSET + 0.5; else shift = OFFSET; + if (order % 2) shiftone = 0.0; else diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index a14bc3264d..1eda1d78b8 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -35,7 +35,7 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { ~PPPMElectrode() override; void init() override; void setup() override; - void setup_grid() override; + void reset_grid() override; void compute(int, int) override; void compute_vector(double *, int, int, bool) override; diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp index dac6001f9b..f38f22617d 100644 --- a/src/ELECTRODE/slab_2d.cpp +++ b/src/ELECTRODE/slab_2d.cpp @@ -18,12 +18,12 @@ #include "slab_2d.h" #include "atom.h" -#include "comm.h" #include "domain.h" #include "force.h" #include "kspace.h" #include "math_const.h" -#include "memory.h" + +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp index 773d2a6bd6..d5f3eae7aa 100644 --- a/src/ELECTRODE/slab_dipole.cpp +++ b/src/ELECTRODE/slab_dipole.cpp @@ -18,12 +18,13 @@ #include "slab_dipole.h" #include "atom.h" -#include "comm.h" #include "domain.h" #include "force.h" #include "kspace.h" #include "math_const.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp index fc9cbc7014..5a3e3d976a 100644 --- a/src/ELECTRODE/wire_dipole.cpp +++ b/src/ELECTRODE/wire_dipole.cpp @@ -19,7 +19,6 @@ #include "atom.h" #include "comm.h" -#include "domain.h" #include "force.h" #include "math_const.h" diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index 90f5c8a33e..b149746fb4 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -31,7 +31,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index 8ad808c2f3..4eecbbfa14 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -33,10 +33,8 @@ #include "modify.h" #include "molecule.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" -#include "universe.h" #include "update.h" #include diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index b33f58798f..eb93a31655 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -20,7 +20,6 @@ #include "error.h" #include "force.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" #include "neighbor.h" #include "pair.h" diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp index c5fc68f258..f445b258b1 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp @@ -21,7 +21,6 @@ #include "math_const.h" #include "math_special.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" #include "neighbor.h" #include "pair.h" @@ -29,7 +28,6 @@ #include #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp index c8608e265a..6a6ec4745f 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -19,19 +19,15 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "lattice.h" #include "math_const.h" #include "math_special.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/EXTRA-DUMP/dump_yaml.cpp b/src/EXTRA-DUMP/dump_yaml.cpp index 117fe84a4c..3c35ec43ba 100644 --- a/src/EXTRA-DUMP/dump_yaml.cpp +++ b/src/EXTRA-DUMP/dump_yaml.cpp @@ -20,6 +20,8 @@ #include "thermo.h" #include "update.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 3667cd3a20..a44d6414f7 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -36,7 +36,6 @@ #include "update.h" #include "variable.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp index c7a4bb716a..fe0e982e80 100644 --- a/src/EXTRA-FIX/fix_ttm.cpp +++ b/src/EXTRA-FIX/fix_ttm.cpp @@ -164,6 +164,7 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) : FixTTM::~FixTTM() { delete [] infile; + delete [] outfile; delete random; @@ -225,13 +226,6 @@ void FixTTM::init() if (domain->triclinic) error->all(FLERR,"Cannot use fix ttm with triclinic box"); - // to allow this, would have to reset grid bounds dynamically - // for RCB balancing would have to reassign grid pts to procs - // and create a new GridComm, and pass old GC data to new GC - - if (domain->box_change) - error->all(FLERR,"Cannot use fix ttm with changing box shape, size, or sub-domains"); - // set force prefactors for (int i = 1; i <= atom->ntypes; i++) { @@ -483,9 +477,9 @@ void FixTTM::read_electron_temperatures(const std::string &filename) auto values = reader.next_values(4); ++nread; - int ix = values.next_int(); - int iy = values.next_int(); - int iz = values.next_int(); + int ix = values.next_int() - 1; + int iy = values.next_int() - 1; + int iz = values.next_int() - 1; double T_tmp = values.next_double(); // check correctness of input data @@ -529,8 +523,8 @@ void FixTTM::write_electron_temperatures(const std::string &filename) FILE *fp = fopen(filename.c_str(),"w"); if (!fp) error->one(FLERR,"Fix ttm could not open output file {}: {}", filename,utils::getsyserror()); - fmt::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature " - "{}x{}x{} grid at step {}. Created by fix {}\n", utils::current_date(), + fmt::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature on " + "{}x{}x{} grid at step {} - created by fix {}\n", utils::current_date(), update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style); int ix,iy,iz; @@ -538,7 +532,7 @@ void FixTTM::write_electron_temperatures(const std::string &filename) for (iz = 0; iz < nzgrid; iz++) for (iy = 0; iy < nygrid; iy++) for (ix = 0; ix < nxgrid; ix++) - fprintf(fp,"%d %d %d %20.16g\n",ix,iy,iz,T_electron[iz][iy][ix]); + fprintf(fp,"%d %d %d %20.16g\n",ix+1,iy+1,iz+1,T_electron[iz][iy][ix]); fclose(fp); } diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp index 3aa1a932f3..ec5ba2540e 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.cpp +++ b/src/EXTRA-FIX/fix_ttm_grid.cpp @@ -23,7 +23,7 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "gridcomm.h" +#include "grid3d.h" #include "memory.h" #include "neighbor.h" #include "random_mars.h" @@ -39,6 +39,9 @@ using namespace FixConst; static constexpr int MAXLINE = 256; static constexpr int CHUNK = 1024; + +// OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly + static constexpr int OFFSET = 16384; /* ---------------------------------------------------------------------- */ @@ -46,6 +49,13 @@ static constexpr int OFFSET = 16384; FixTTMGrid::FixTTMGrid(LAMMPS *lmp, int narg, char **arg) : FixTTM(lmp, narg, arg) { + pergrid_flag = 1; + pergrid_freq = 1; + restart_file = 1; + + if (outfile) error->all(FLERR,"Fix ttm/grid does not support outfile option - " + "use dump grid command or restart files instead"); + skin_original = neighbor->skin; } @@ -86,7 +96,8 @@ void FixTTMGrid::post_constructor() if (infile) { read_electron_temperatures(infile); - gc->forward_comm(GridComm::FIX,this,1,sizeof(double),0,gc_buf1,gc_buf2,MPI_DOUBLE); + grid->forward_comm(Grid3d::FIX,this,0,1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); } } @@ -97,7 +108,7 @@ void FixTTMGrid::init() FixTTM::init(); if (neighbor->skin > skin_original) - error->all(FLERR,"Cannot extend neighbor skin after fix ttm/griddefined"); + error->all(FLERR,"Cannot extend neighbor skin after fix ttm/grid defined"); } /* ---------------------------------------------------------------------- */ @@ -125,9 +136,9 @@ void FixTTMGrid::post_force(int /*vflag*/) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - ix = static_cast ((x[i][0]-boxlo[0])*dxinv + shift) - OFFSET; - iy = static_cast ((x[i][1]-boxlo[1])*dyinv + shift) - OFFSET; - iz = static_cast ((x[i][2]-boxlo[2])*dzinv + shift) - OFFSET; + ix = static_cast ((x[i][0]-boxlo[0])*dxinv + OFFSET) - OFFSET; + iy = static_cast ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET; + iz = static_cast ((x[i][2]-boxlo[2])*dzinv + OFFSET) - OFFSET; // flag if ix,iy,iz is not within my ghost cell range @@ -184,17 +195,17 @@ void FixTTMGrid::end_of_step() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - ix = static_cast ((x[i][0]-boxlo[0])*dxinv + shift) - OFFSET; - iy = static_cast ((x[i][1]-boxlo[1])*dyinv + shift) - OFFSET; - iz = static_cast ((x[i][2]-boxlo[2])*dzinv + shift) - OFFSET; + ix = static_cast ((x[i][0]-boxlo[0])*dxinv + OFFSET) - OFFSET; + iy = static_cast ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET; + iz = static_cast ((x[i][2]-boxlo[2])*dzinv + OFFSET) - OFFSET; net_energy_transfer[iz][iy][ix] += (flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + flangevin[i][2]*v[i][2]); } - gc->reverse_comm(GridComm::FIX,this,1,sizeof(double),0, - gc_buf1,gc_buf2,MPI_DOUBLE); + grid->reverse_comm(Grid3d::FIX,this,0,1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); // clang-format off @@ -246,29 +257,20 @@ void FixTTMGrid::end_of_step() // communicate new T_electron values to ghost grid points - gc->forward_comm(GridComm::FIX,this,1,sizeof(double),0,gc_buf1,gc_buf2,MPI_DOUBLE); + grid->forward_comm(Grid3d::FIX,this,0,1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); } - - // clang-format on - - // output of grid temperatures to file - - if (outfile && (update->ntimestep % outevery == 0)) - write_electron_temperatures(fmt::format("{}.{}", outfile, update->ntimestep)); } /* ---------------------------------------------------------------------- read electron temperatures on grid from a user-specified file - proc 0 reads one chunk at a time, broadcasts to other procs - each proc stores values for grid points it owns ------------------------------------------------------------------------- */ void FixTTMGrid::read_electron_temperatures(const std::string &filename) { - int ***T_initial_set; - memory->create3d_offset(T_initial_set, nzlo_in, nzhi_in, nylo_in, nyhi_in, nxlo_in, nxhi_in, - "ttm/grid:T_initial_set"); - memset(&T_initial_set[nzlo_in][nylo_in][nxlo_in], 0, ngridmine * sizeof(int)); + memory->create3d_offset(T_electron_read, nzlo_in, nzhi_in, nylo_in, nyhi_in, nxlo_in, nxhi_in, + "ttm/grid:T_electron_read"); + memset(&T_electron_read[nzlo_in][nylo_in][nxlo_in], 0, ngridown * sizeof(int)); // proc 0 opens file @@ -278,101 +280,279 @@ void FixTTMGrid::read_electron_temperatures(const std::string &filename) if (!fp) error->one(FLERR, "Cannot open grid file: {}: {}", filename, utils::getsyserror()); } - // read electron temperature values from file, one chunk at a time + // read the file + // Grid3d::read_file() calls back to read_grid_lines() with chunks of lines - auto buffer = new char[CHUNK * MAXLINE]; - bigint ntotal = (bigint) nxgrid * nygrid * nzgrid; - bigint nread = 0; - - while (nread < ntotal) { - int nchunk = MIN(ntotal - nread, CHUNK); - int eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, comm->me, world); - if (eof) error->all(FLERR, "Unexpected end of data file"); - - // loop over lines of grid point values - // tokenize the line into ix,iy,iz grid index plus temperature value - // if I own grid point, store the value - - for (const auto &line : utils::split_lines(buffer)) { - try { - ValueTokenizer values(utils::trim_comment(line)); - if (values.count() == 0) { - ; // ignore comment only lines - } else if (values.count() == 4) { - ++nread; - - int ix = values.next_int(); - int iy = values.next_int(); - int iz = values.next_int(); - - if (ix < 0 || ix >= nxgrid || iy < 0 || iy >= nygrid || iz < 0 || iz >= nzgrid) - throw TokenizerException("Fix ttm/grid invalid grid index in input", ""); - - if (ix >= nxlo_in && ix <= nxhi_in && iy >= nylo_in && iy <= nyhi_in && iz >= nzlo_in && - iz <= nzhi_in) { - T_electron[iz][iy][ix] = values.next_double(); - T_initial_set[iz][iy][ix] = 1; - } - } else { - throw TokenizerException("Incorrect format in fix ttm electron grid file", ""); - } - } catch (std::exception &e) { - error->one(FLERR, e.what()); - } - } - } + grid->read_file(Grid3d::FIX,this,fp,CHUNK,MAXLINE); // close file if (comm->me == 0) fclose(fp); - // clean up - - delete[] buffer; - // check completeness of input data int flag = 0; for (int iz = nzlo_in; iz <= nzhi_in; iz++) for (int iy = nylo_in; iy <= nyhi_in; iy++) for (int ix = nxlo_in; ix <= nxhi_in; ix++) - if (T_initial_set[iz][iy][ix] == 0) flag = 1; + if (T_electron_read[iz][iy][ix] == 0) flag = 1; int flagall; MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world); if (flagall) error->all(FLERR, "Fix ttm/grid infile did not set all temperatures"); - memory->destroy3d_offset(T_initial_set, nzlo_in, nylo_in, nxlo_in); + memory->destroy3d_offset(T_electron_read, nzlo_in, nylo_in, nxlo_in); } /* ---------------------------------------------------------------------- - write out current electron temperatures to user-specified file - only written by proc 0 + process a chunk of lines in buffer + each proc stores values for grid points it owns + called back to from Grid3d::read_file() ------------------------------------------------------------------------- */ -void FixTTMGrid::write_electron_temperatures(const std::string &filename) +int FixTTMGrid::unpack_read_grid(int /*nlines*/, char *buffer) { - if (comm->me == 0) { - FPout = fopen(filename.c_str(), "w"); - if (!FPout) error->one(FLERR, "Fix ttm/grid could not open output file"); + // loop over chunk of lines of grid point values + // skip comment lines + // tokenize the line into ix,iy,iz grid index plus temperature value + // if I own grid point, store the value - fmt::print(FPout, - "# DATE: {} UNITS: {} COMMENT: Electron temperature " - "{}x{}x{} grid at step {}. Created by fix {}\n", - utils::current_date(), update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, - style); + int nread = 0; + + for (const auto &line : utils::split_lines(buffer)) { + try { + ValueTokenizer values(utils::trim_comment(line)); + if (values.count() == 0) { + ; // ignore comment only or blank lines + } else if (values.count() == 4) { + ++nread; + + int ix = values.next_int() - 1; + int iy = values.next_int() - 1; + int iz = values.next_int() - 1; + + if (ix < 0 || ix >= nxgrid || iy < 0 || iy >= nygrid || iz < 0 || iz >= nzgrid) + throw TokenizerException("Fix ttm/grid invalid grid index in input", ""); + + if (ix >= nxlo_in && ix <= nxhi_in && iy >= nylo_in && iy <= nyhi_in && iz >= nzlo_in && + iz <= nzhi_in) { + T_electron[iz][iy][ix] = values.next_double(); + T_electron_read[iz][iy][ix] = 1; + } + } else { + throw TokenizerException("Incorrect format in fix ttm electron grid file", ""); + } + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } } - gc->gather(GridComm::FIX, this, 1, sizeof(double), 1, nullptr, MPI_DOUBLE); + return nread; +} - if (comm->me == 0) fclose(FPout); +/* ---------------------------------------------------------------------- + pack state of Fix into one write, but not per-grid values +------------------------------------------------------------------------- */ + +void FixTTMGrid::write_restart(FILE *fp) +{ + double rlist[4]; + + rlist[0] = nxgrid; + rlist[1] = nygrid; + rlist[2] = nzgrid; + rlist[3] = seed; + + if (comm->me == 0) { + int size = 4 * sizeof(double); + fwrite(&size,sizeof(int),1,fp); + fwrite(rlist,sizeof(double),4,fp); + } +} + +/* ---------------------------------------------------------------------- + use state info from restart file to restart the Fix +------------------------------------------------------------------------- */ + +void FixTTMGrid::restart(char *buf) +{ + auto rlist = (double *) buf; + + // check that restart grid size is same as current grid size + + int nxgrid_old = static_cast (rlist[0]); + int nygrid_old = static_cast (rlist[1]); + int nzgrid_old = static_cast (rlist[2]); + + if (nxgrid_old != nxgrid || nygrid_old != nygrid || nzgrid_old != nzgrid) + error->all(FLERR,"Must restart fix ttm with same grid size"); + + // change RN seed from initial seed, to avoid same Langevin factors + // just increment by 1, since for RanMars that is a new RN stream + + seed = static_cast (rlist[3]) + 1; + delete random; + random = new RanMars(lmp,seed+comm->me); +} + +/* ---------------------------------------------------------------------- + write electron temperatures on grid to file + identical format to infile option, so info can be read in when restarting + each proc contributes info for its portion of grid +------------------------------------------------------------------------- */ + +void FixTTMGrid::write_restart_file(const char *file) +{ + // proc 0 opens file and writes header + + if (comm->me == 0) { + auto outfile = std::string(file) + ".ttm"; + fpout = fopen(outfile.c_str(),"w"); + if (fpout == nullptr) + error->one(FLERR,"Cannot open fix ttm/grid restart file {}: {}",outfile,utils::getsyserror()); + + fmt::print(fpout,"# DATE: {} UNITS: {} COMMENT: " + "Electron temperature on {}x{}x{} grid at step {} - " + "created by fix {}\n", + utils::current_date(),update->unit_style, + nxgrid,nygrid,nzgrid,update->ntimestep,style); + } + + // write file + // Grid3d::write_file() calls back to pack_write_file() and unpack_write_file() + + grid->write_file(Grid3d::FIX,this,0,1,sizeof(double), MPI_DOUBLE); + + // close file + + if (comm->me == 0) fclose(fpout); +} + +/* ---------------------------------------------------------------------- + pack values from local grid into buf +------------------------------------------------------------------------- */ + +void FixTTMGrid::pack_write_grid(int /*which*/, void *vbuf) +{ + int ix, iy, iz; + + auto buf = (double *) vbuf; + + int m = 0; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + buf[m++] = T_electron[iz][iy][ix]; +} + +/* ---------------------------------------------------------------------- + unpack values from buf and write them to restart file +------------------------------------------------------------------------- */ + +void FixTTMGrid::unpack_write_grid(int /*which*/, void *vbuf, int *bounds) +{ + int ix, iy, iz; + + int xlo = bounds[0]; + int xhi = bounds[1]; + int ylo = bounds[2]; + int yhi = bounds[3]; + int zlo = bounds[4]; + int zhi = bounds[5]; + + auto buf = (double *) vbuf; + double value; + + int m = 0; + for (iz = zlo; iz <= zhi; iz++) + for (iy = ylo; iy <= yhi; iy++) + for (ix = xlo; ix <= xhi; ix++) { + value = buf[m++]; + fprintf(fpout, "%d %d %d %20.16g\n", ix+1, iy+1, iz+1, value); + } +} + +/* ---------------------------------------------------------------------- + subset of grid assigned to each proc may have changed + called by load balancer when proc subdomains are adjusted +------------------------------------------------------------------------- */ + +void FixTTMGrid::reset_grid() +{ + // check if new grid partitioning is different on any proc + // if not, just return + + int tmp[12]; + double maxdist = 0.5 * neighbor->skin; + Grid3d *gridnew = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid); + gridnew->set_distance(maxdist); + gridnew->set_stencil_grid(1,1); + gridnew->setup_grid(tmp[0],tmp[1],tmp[2],tmp[3],tmp[4],tmp[5], + tmp[6],tmp[7],tmp[8],tmp[9],tmp[10],tmp[11]); + + if (grid->identical(gridnew)) { + delete gridnew; + return; + } else delete gridnew; + + // delete grid data which doesn't need to persist from previous to new decomp + + memory->destroy(grid_buf1); + memory->destroy(grid_buf2); + memory->destroy3d_offset(T_electron_old, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(net_energy_transfer, nzlo_out, nylo_out, nxlo_out); + + // make copy of ptrs to grid data which does need to persist + + grid_previous = grid; + T_electron_previous = T_electron; + nxlo_out_previous = nxlo_out; + nylo_out_previous = nylo_out; + nzlo_out_previous = nzlo_out; + + // allocate new per-grid data for new decomposition + + allocate_grid(); + + // perform remap from previous decomp to new decomp + + int nremap_buf1,nremap_buf2; + grid->setup_remap(grid_previous,nremap_buf1,nremap_buf2); + + double *remap_buf1,*remap_buf2; + memory->create(remap_buf1, nremap_buf1, "ttm/grid:remap_buf1"); + memory->create(remap_buf2, nremap_buf2, "ttm/grid:remap_buf2"); + + grid->remap(Grid3d::FIX,this,0,1,sizeof(double),remap_buf1,remap_buf2,MPI_DOUBLE); + + memory->destroy(remap_buf1); + memory->destroy(remap_buf2); + + // delete grid data and grid for previous decomposition + + memory->destroy3d_offset(T_electron_previous, + nzlo_out_previous, nylo_out_previous, + nxlo_out_previous); + delete grid_previous; + + // communicate temperatures to ghost cells on new grid + + grid->forward_comm(Grid3d::FIX,this,0,1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); + + // zero new net_energy_transfer + // in case compute_vector accesses it on timestep 0 + + outflag = 0; + memset(&net_energy_transfer[nzlo_out][nylo_out][nxlo_out],0, + ngridout*sizeof(double)); } /* ---------------------------------------------------------------------- pack own values to buf to send to another proc ------------------------------------------------------------------------- */ -void FixTTMGrid::pack_forward_grid(int /*flag*/, void *vbuf, int nlist, int *list) +void FixTTMGrid::pack_forward_grid(int /*which*/, void *vbuf, int nlist, int *list) { auto buf = (double *) vbuf; double *src = &T_electron[nzlo_out][nylo_out][nxlo_out]; @@ -384,7 +564,7 @@ void FixTTMGrid::pack_forward_grid(int /*flag*/, void *vbuf, int nlist, int *lis unpack another proc's own values from buf and set own ghost values ------------------------------------------------------------------------- */ -void FixTTMGrid::unpack_forward_grid(int /*flag*/, void *vbuf, int nlist, int *list) +void FixTTMGrid::unpack_forward_grid(int /*which*/, void *vbuf, int nlist, int *list) { auto buf = (double *) vbuf; double *dest = &T_electron[nzlo_out][nylo_out][nxlo_out]; @@ -396,7 +576,7 @@ void FixTTMGrid::unpack_forward_grid(int /*flag*/, void *vbuf, int nlist, int *l pack ghost values into buf to send to another proc ------------------------------------------------------------------------- */ -void FixTTMGrid::pack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *list) +void FixTTMGrid::pack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) { auto buf = (double *) vbuf; double *src = &net_energy_transfer[nzlo_out][nylo_out][nxlo_out]; @@ -408,7 +588,7 @@ void FixTTMGrid::pack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *lis unpack another proc's ghost values from buf and add to own values ------------------------------------------------------------------------- */ -void FixTTMGrid::unpack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *list) +void FixTTMGrid::unpack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) { auto buf = (double *) vbuf; double *dest = &net_energy_transfer[nzlo_out][nylo_out][nxlo_out]; @@ -416,65 +596,56 @@ void FixTTMGrid::unpack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *l for (int i = 0; i < nlist; i++) dest[list[i]] += buf[i]; } +/* ---------------------------------------------------------------------- + pack old grid values to buf to send to another proc +------------------------------------------------------------------------- */ + +void FixTTMGrid::pack_remap_grid(int /*which*/, void *vbuf, int nlist, int *list) +{ + auto buf = (double *) vbuf; + double *src = + &T_electron_previous[nzlo_out_previous][nylo_out_previous][nxlo_out_previous]; + + for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; +} + +/* ---------------------------------------------------------------------- + unpack another proc's own values from buf and set own ghost values +------------------------------------------------------------------------- */ + +void FixTTMGrid::unpack_remap_grid(int /*which*/, void *vbuf, int nlist, int *list) +{ + auto buf = (double *) vbuf; + double *dest = &T_electron[nzlo_out][nylo_out][nxlo_out]; + + for (int i = 0; i < nlist; i++) dest[list[i]] = buf[i]; +} + /* ---------------------------------------------------------------------- allocate 3d grid quantities ------------------------------------------------------------------------- */ void FixTTMGrid::allocate_grid() { - // partition global grid across procs - // n xyz lo/hi in = lower/upper bounds of global grid this proc owns - // indices range from 0 to N-1 inclusive in each dim + double maxdist = 0.5 * neighbor->skin; - comm->partition_grid(nxgrid, nygrid, nzgrid, 0.0, nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, - nzhi_in); + grid = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid); + grid->set_distance(maxdist); + grid->set_stencil_grid(1,1); + grid->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, + nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); - // nlo,nhi = min/max index of global grid pt my owned atoms can be mapped to - // finite difference stencil requires extra grid pt around my owned grid pts - // max of these 2 quantities is the ghost cells needed in each dim - // nlo_out,nhi_out = nlo_in,nhi_in + ghost cells + ngridown = (nxhi_in - nxlo_in + 1) * (nyhi_in - nylo_in + 1) * + (nzhi_in - nzlo_in + 1); + ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * + (nzhi_out - nzlo_out + 1); - double *boxlo = domain->boxlo; - double *sublo = domain->sublo; - double *subhi = domain->subhi; - double dxinv = nxgrid / domain->xprd; - double dyinv = nxgrid / domain->yprd; - double dzinv = nxgrid / domain->zprd; + // setup grid communication and allocate grid data structs - int nlo, nhi; - double cuthalf = 0.5 * neighbor->skin; + grid->setup_comm(ngrid_buf1, ngrid_buf2); - nlo = static_cast((sublo[0] - cuthalf - boxlo[0]) * dxinv + shift) - OFFSET; - nhi = static_cast((subhi[0] + cuthalf - boxlo[0]) * dxinv + shift) - OFFSET; - nxlo_out = MIN(nlo, nxlo_in - 1); - nxhi_out = MAX(nhi, nxhi_in + 1); - - nlo = static_cast((sublo[1] - cuthalf - boxlo[1]) * dyinv + shift) - OFFSET; - nhi = static_cast((subhi[1] + cuthalf - boxlo[1]) * dyinv + shift) - OFFSET; - nylo_out = MIN(nlo, nylo_in - 1); - nyhi_out = MAX(nhi, nyhi_in + 1); - - nlo = static_cast((sublo[2] - cuthalf - boxlo[2]) * dzinv + shift) - OFFSET; - nhi = static_cast((subhi[2] + cuthalf - boxlo[2]) * dzinv + shift) - OFFSET; - nzlo_out = MIN(nlo, nzlo_in - 1); - nzhi_out = MAX(nhi, nzhi_in + 1); - - bigint totalmine; - totalmine = - (bigint) (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * (nzhi_out - nzlo_out + 1); - if (totalmine > MAXSMALLINT) error->one(FLERR, "Too many owned+ghost grid points in fix ttm"); - ngridout = totalmine; - - totalmine = (bigint) (nxhi_in - nxlo_in + 1) * (nyhi_in - nylo_in + 1) * (nzhi_in - nzlo_in + 1); - ngridmine = totalmine; - - gc = new GridComm(lmp, world, nxgrid, nygrid, nzgrid, nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, - nzhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); - - gc->setup(ngc_buf1, ngc_buf2); - - memory->create(gc_buf1, ngc_buf1, "ttm/grid:gc_buf1"); - memory->create(gc_buf2, ngc_buf2, "ttm/grid:gc_buf2"); + memory->create(grid_buf1, ngrid_buf1, "ttm/grid:grid_buf1"); + memory->create(grid_buf2, ngrid_buf2, "ttm/grid:grid_buf2"); memory->create3d_offset(T_electron_old, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "ttm/grid:T_electron_old"); @@ -490,9 +661,9 @@ void FixTTMGrid::allocate_grid() void FixTTMGrid::deallocate_grid() { - delete gc; - memory->destroy(gc_buf1); - memory->destroy(gc_buf2); + delete grid; + memory->destroy(grid_buf1); + memory->destroy(grid_buf2); memory->destroy3d_offset(T_electron_old, nzlo_out, nylo_out, nxlo_out); memory->destroy3d_offset(T_electron, nzlo_out, nylo_out, nxlo_out); @@ -500,129 +671,66 @@ void FixTTMGrid::deallocate_grid() } /* ---------------------------------------------------------------------- - pack entire state of Fix into one write + return index of grid associated with name + this class can store M named grids, indexed 0 to M-1 + also set dim for 2d vs 3d grid + return -1 if grid name not found ------------------------------------------------------------------------- */ -void FixTTMGrid::write_restart(FILE *fp) +int FixTTMGrid::get_grid_by_name(const std::string &name, int &dim) { - int rsize = nxgrid * nygrid * nzgrid + 4; - double *rlist; - memory->create(rlist, rsize, "ttm/grid:rlist"); - - int n = 0; - rlist[n++] = nxgrid; - rlist[n++] = nygrid; - rlist[n++] = nzgrid; - rlist[n++] = seed; - - // gather rest of rlist on proc 0 as global grid values - - gc->gather(GridComm::FIX, this, 1, sizeof(double), 0, &rlist[4], MPI_DOUBLE); - - if (comm->me == 0) { - int size = rsize * sizeof(double); - fwrite(&size, sizeof(int), 1, fp); - fwrite(rlist, sizeof(double), rsize, fp); + if (name == "grid") { + dim = 3; + return 0; } - memory->destroy(rlist); + return -1; } /* ---------------------------------------------------------------------- - use state info from restart file to restart the Fix + return ptr to Grid data struct for grid with index + this class can store M named grids, indexed 0 to M-1 + return nullptr if index is invalid ------------------------------------------------------------------------- */ -void FixTTMGrid::restart(char *buf) +void *FixTTMGrid::get_grid_by_index(int index) { - int ix, iy, iz; + if (index == 0) return grid; - int n = 0; - auto rlist = (double *) buf; - - // check that restart grid size is same as current grid size - - int nxgrid_old = static_cast(rlist[n++]); - int nygrid_old = static_cast(rlist[n++]); - int nzgrid_old = static_cast(rlist[n++]); - - if (nxgrid_old != nxgrid || nygrid_old != nygrid || nzgrid_old != nzgrid) - error->all(FLERR, "Must restart fix ttm/grid with same grid size"); - - // change RN seed from initial seed, to avoid same Langevin factors - // just increment by 1, since for RanMars that is a new RN stream - - seed = static_cast(rlist[n++]) + 1; - delete random; - random = new RanMars(lmp, seed + comm->me); - - // extract this proc's local grid values from global grid in rlist - - int iglobal; - - for (iz = nzlo_in; iz <= nzhi_in; iz++) - for (iy = nylo_in; iy <= nyhi_in; iy++) - for (ix = nxlo_in; ix <= nxhi_in; ix++) { - iglobal = nygrid * nxgrid * iz + nxgrid * iy + ix; - T_electron[iz][iy][ix] = rlist[n + iglobal]; - } - - // communicate new T_electron values to ghost grid points - - gc->forward_comm(GridComm::FIX, this, 1, sizeof(double), 0, gc_buf1, gc_buf2, MPI_DOUBLE); + return nullptr; } /* ---------------------------------------------------------------------- - pack values from local grid into buf - used by which = 0 and 1 + return index of data associated with name in grid with index igrid + this class can store M named grids, indexed 0 to M-1 + each grid can store G named data sets, indexed 0 to G-1 + a data set name can be associated with multiple grids + set ncol for data set, 0 = vector, 1-N for array with N columns + vector = single value per grid pt, array = N values per grid pt + return -1 if data name not found ------------------------------------------------------------------------- */ -void FixTTMGrid::pack_gather_grid(int /*which*/, void *vbuf) +int FixTTMGrid::get_griddata_by_name(int igrid, const std::string &name, int &ncol) { - int ix, iy, iz; - - auto buf = (double *) vbuf; - - int m = 0; - for (iz = nzlo_in; iz <= nzhi_in; iz++) - for (iy = nylo_in; iy <= nyhi_in; iy++) - for (ix = nxlo_in; ix <= nxhi_in; ix++) buf[m++] = T_electron[iz][iy][ix]; -} - -/* ---------------------------------------------------------------------- - which = 0: unpack values from buf into global gbuf based on their indices - which = 1: print values from buf to FPout file -------------------------------------------------------------------------- */ - -void FixTTMGrid::unpack_gather_grid(int which, void *vbuf, void *vgbuf, int xlo, int xhi, int ylo, - int yhi, int zlo, int zhi) -{ - int ix, iy, iz; - - auto buf = (double *) vbuf; - auto gbuf = (double *) vgbuf; - - if (which == 0) { - int iglobal; - int ilocal = 0; - - for (iz = zlo; iz <= zhi; iz++) - for (iy = ylo; iy <= yhi; iy++) - for (ix = xlo; ix <= xhi; ix++) { - iglobal = nygrid * nxgrid * iz + nxgrid * iy + ix; - gbuf[iglobal] = buf[ilocal++]; - } - - } else if (which == 1) { - int ilocal = 0; - double value; - - for (iz = zlo; iz <= zhi; iz++) - for (iy = ylo; iy <= yhi; iy++) - for (ix = xlo; ix <= xhi; ix++) { - value = buf[ilocal++]; - fprintf(FPout, "%d %d %d %20.16g\n", ix, iy, iz, value); - } + if ((igrid == 0) && (name == "data")) { + ncol = 0; + return 0; } + + return -1; +} + +/* ---------------------------------------------------------------------- + return ptr to multidim data array associated with index + this class can store G named data sets, indexed 0 to M-1 + return nullptr if index is invalid +------------------------------------------------------------------------- */ + +void *FixTTMGrid::get_griddata_by_index(int index) +{ + if (index == 0) return T_electron; + + return nullptr; } /* ---------------------------------------------------------------------- diff --git a/src/EXTRA-FIX/fix_ttm_grid.h b/src/EXTRA-FIX/fix_ttm_grid.h index 02c96e9fd7..7d18ba2c1a 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.h +++ b/src/EXTRA-FIX/fix_ttm_grid.h @@ -32,37 +32,52 @@ class FixTTMGrid : public FixTTM { void init() override; void post_force(int) override; void end_of_step() override; + void write_restart(FILE *) override; + void restart(char *) override; + void write_restart_file(const char *) override; + double compute_vector(int) override; + double memory_usage() override; // grid communication + void reset_grid() override; + void pack_forward_grid(int, void *, int, int *) override; void unpack_forward_grid(int, void *, int, int *) override; void pack_reverse_grid(int, void *, int, int *) override; void unpack_reverse_grid(int, void *, int, int *) override; - void pack_gather_grid(int, void *) override; - void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int) override; + void pack_remap_grid(int, void *, int, int *) override; + void unpack_remap_grid(int, void *, int, int *) override; + int unpack_read_grid(int, char *) override; + void pack_write_grid(int, void *) override; + void unpack_write_grid(int, void *, int *) override; - void write_restart(FILE *) override; - void restart(char *) override; - double compute_vector(int) override; - double memory_usage() override; + int get_grid_by_name(const std::string &, int &) override; + void *get_grid_by_index(int) override; + int get_griddata_by_name(int, const std::string &, int &) override; + void *get_griddata_by_index(int) override; private: - int ngridmine, ngridout; + int ngridown, ngridout; int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in; int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out; double delxinv, delyinv, delzinv; double skin_original; - FILE *FPout; + double shift; + FILE *fpout; - class GridComm *gc; - int ngc_buf1, ngc_buf2; - double *gc_buf1, *gc_buf2; + class Grid3d *grid; + class Grid3d *grid_previous; + double ***T_electron_previous; + int ngrid_buf1, ngrid_buf2; + double *grid_buf1, *grid_buf2; + + double ***T_electron_read; + int nxlo_out_previous,nylo_out_previous,nzlo_out_previous; void allocate_grid() override; void deallocate_grid() override; void read_electron_temperatures(const std::string &) override; - void write_electron_temperatures(const std::string &) override; }; } // namespace LAMMPS_NS diff --git a/src/EXTRA-FIX/fix_viscous_sphere.cpp b/src/EXTRA-FIX/fix_viscous_sphere.cpp index 14bb03d1aa..5b4dd72231 100644 --- a/src/EXTRA-FIX/fix_viscous_sphere.cpp +++ b/src/EXTRA-FIX/fix_viscous_sphere.cpp @@ -14,11 +14,9 @@ #include "fix_viscous_sphere.h" #include "atom.h" -#include "comm.h" #include "error.h" #include "input.h" #include "memory.h" -#include "modify.h" #include "respa.h" #include "update.h" #include "variable.h" diff --git a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp index 8e4d1033fe..206ad4f3ad 100644 --- a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp +++ b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp @@ -25,7 +25,6 @@ #include "force.h" #include "memory.h" #include "neighbor.h" -#include "domain.h" #include diff --git a/src/FEP/compute_fep_ta.cpp b/src/FEP/compute_fep_ta.cpp index 9782835945..786bf53bfa 100644 --- a/src/FEP/compute_fep_ta.cpp +++ b/src/FEP/compute_fep_ta.cpp @@ -30,7 +30,6 @@ #include "kspace.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "pair.h" #include "timer.h" #include "update.h" diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 1768ec024f..d28e6260f8 100755 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -176,7 +176,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*gpu.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/gpu\/Makefile.lammps @@ -191,7 +191,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*gpu.*$/d' ../Makefile.package.settings fi fi diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index b3d387d845..97f22da0a7 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -120,8 +120,8 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : // If ngpu is 0, autoset ngpu to the number of devices per node matching // best device - int ngpu = atoi(arg[3]); - if (ngpu < 0) error->all(FLERR,"Illegal package gpu command"); + int ngpu = utils::inumeric(FLERR, arg[3], false, lmp); + if (ngpu < 0) error->all(FLERR,"Illegal number of GPUs ({}) in package gpu command", ngpu); // Negative value indicate GPU package should find the best device ID int first_gpu_id = -1; diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index b1ef9d778c..a2a2b0eed8 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -1,3 +1,4 @@ + // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -25,7 +26,7 @@ #include "fix.h" #include "force.h" #include "gpu_extra.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" #include "modify.h" @@ -252,12 +253,12 @@ void PPPMGPU::compute(int eflag, int vflag) // remap from 3d decomposition to FFT decomposition if (triclinic == 0) { - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO_GPU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GPU,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_gpu(); } else { - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); PPPM::brick2fft(); } @@ -271,21 +272,21 @@ void PPPMGPU::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } poisson_time += platform::walltime()-t3; @@ -828,8 +829,8 @@ void PPPMGPU::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_A_brick; density_fft = density_A_fft; - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // group B @@ -837,8 +838,8 @@ void PPPMGPU::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_B_brick; density_fft = density_B_fft; - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // switch back pointers diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp index 1331901884..310fdb5a41 100644 --- a/src/GRANULAR/compute_contact_atom.cpp +++ b/src/GRANULAR/compute_contact_atom.cpp @@ -25,8 +25,6 @@ #include "neighbor.h" #include "update.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 3d200d1ebc..e9506e8a03 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -27,7 +27,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 51963ae1ff..946e902dc5 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -32,7 +32,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" diff --git a/src/H5MD/Install.sh b/src/H5MD/Install.sh index 1070afaa96..ee442d80bc 100755 --- a/src/H5MD/Install.sh +++ b/src/H5MD/Install.sh @@ -45,7 +45,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*h5md.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*h5md.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/h5md\/Makefile.lammps @@ -60,7 +60,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*h5md.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*h5md.*$/d' ../Makefile.package.settings fi fi diff --git a/src/INTEL/dihedral_charmm_intel.h b/src/INTEL/dihedral_charmm_intel.h index f7d3a843db..8dea498f6f 100644 --- a/src/INTEL/dihedral_charmm_intel.h +++ b/src/INTEL/dihedral_charmm_intel.h @@ -67,7 +67,7 @@ class DihedralCharmmIntel : public DihedralCharmm { fc_packed3 *fc; flt_t *weight; - ForceConst() : ljp(nullptr), fc(nullptr), _npairtypes(0), _ndihderaltypes(0) {} + ForceConst() : ljp(nullptr), fc(nullptr), weight(nullptr), _npairtypes(0), _ndihderaltypes(0) {} ~ForceConst() { set_ntypes(0, 0, nullptr); } void set_ntypes(const int npairtypes, const int ndihderaltypes, Memory *memory); diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h index 23f137f51d..a3c961f436 100644 --- a/src/INTEL/intel_preprocess.h +++ b/src/INTEL/intel_preprocess.h @@ -134,6 +134,9 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, #undef INTEL_VECTOR_WIDTH #define INTEL_VECTOR_WIDTH 1 #define INTEL_COMPILE_WIDTH 1 +#if defined(__AVX512F__) && !defined(INTEL_VMASK) +#define INTEL_VMASK 1 +#endif #endif diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp index 5170f3b470..0b05447dd7 100644 --- a/src/INTEL/pair_airebo_intel.cpp +++ b/src/INTEL/pair_airebo_intel.cpp @@ -1968,7 +1968,7 @@ void ref_frebo_single_interaction(KernelArgsAIREBOT * ka, int i, flt_t Aij = ka->params.A[itype][jtype]; flt_t alphaij = ka->params.alpha[itype][jtype]; - flt_t exp_alphar = exp(-alphaij * rij); + flt_t exp_alphar = overloaded::exp(-alphaij * rij); flt_t VR_by_wij = (1.0 + (Qij / rij)) * Aij * exp_alphar; flt_t VR = wij * VR_by_wij; flt_t pre = wij * Aij * exp_alphar; @@ -2108,7 +2108,7 @@ void ref_lennard_jones_single_interaction(KernelArgsAIREBOT * ka, flt_t vdw, dvdw; if (morseflag) { - const flt_t exr = exp(-rij * ka->params.lj4[itype][jtype]); + const flt_t exr = overloaded::exp(-rij * ka->params.lj4[itype][jtype]); vdw = ka->params.lj1[itype][jtype] * exr * (ka->params.lj2[itype][jtype]*exr - 2); dvdw = ka->params.lj3[itype][jtype] * exr * diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp index aa4c5cc907..01a9f91bcf 100644 --- a/src/INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/INTEL/pair_buck_coul_cut_intel.cpp @@ -294,7 +294,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag, if (rsq < c_cuti[jtype].cut_ljsq) { #endif flt_t r6inv = r2inv * r2inv * r2inv; - flt_t rexp = exp(-r * c_forcei[jtype].rhoinv); + flt_t rexp = std::exp(-r * c_forcei[jtype].rhoinv); forcebuck = r * rexp * c_forcei[jtype].buck1 - r6inv * c_forcei[jtype].buck2; if (EFLAG) diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp index a76826f3be..ff57b571a4 100644 --- a/src/INTEL/pair_buck_coul_long_intel.cpp +++ b/src/INTEL/pair_buck_coul_long_intel.cpp @@ -336,7 +336,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag, const flt_t INV_EWALD_P = 1.0 / 0.3275911; const flt_t grij = g_ewald * r; - const flt_t expm2 = exp(-grij * grij); + const flt_t expm2 = std::exp(-grij * grij); const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij); const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; const flt_t prefactor = qqrd2e * qtmp * q[j] / r; @@ -377,7 +377,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag, if (rsq < c_forcei[jtype].cut_ljsq) { #endif flt_t r6inv = r2inv * r2inv * r2inv; - flt_t rexp = exp(-r * rho_invi[jtype]); + flt_t rexp = std::exp(-r * rho_invi[jtype]); forcebuck = r * rexp * c_forcei[jtype].buck1 - r6inv * c_forcei[jtype].buck2; if (EFLAG) evdwl = rexp * c_energyi[jtype].a - diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp index e17fe0eafb..2461361788 100644 --- a/src/INTEL/pair_buck_intel.cpp +++ b/src/INTEL/pair_buck_intel.cpp @@ -262,7 +262,7 @@ void PairBuckIntel::eval(const int offload, const int vflag, if (rsq < c_forcei[jtype].cutsq) { #endif const flt_t r6inv = r2inv * r2inv * r2inv; - const flt_t rexp = exp(-r * c_forcei[jtype].rhoinv); + const flt_t rexp = std::exp(-r * c_forcei[jtype].rhoinv); forcebuck = r * rexp * c_forcei[jtype].buck1 - r6inv * c_forcei[jtype].buck2; diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp index bdf16d0065..0a93621bcd 100644 --- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -341,7 +341,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag, const flt_t r = (flt_t)1.0 / sqrt(r2inv); const flt_t grij = g_ewald * r; - const flt_t expm2 = exp(-grij * grij); + const flt_t expm2 = std::exp(-grij * grij); const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij); const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; const flt_t prefactor = qqrd2e * qtmp * q[j] / r; diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp index 8d1fe5b08e..89e556defa 100644 --- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp @@ -334,7 +334,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag, const flt_t r = (flt_t)1.0 / sqrt(r2inv); const flt_t grij = g_ewald * r; - const flt_t expm2 = exp(-grij * grij); + const flt_t expm2 = std::exp(-grij * grij); const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij); const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; const flt_t prefactor = qqrd2e * qtmp * q[j] / r; diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp index 116ed1dca2..07d590ee2c 100644 --- a/src/INTEL/pair_sw_intel.cpp +++ b/src/INTEL/pair_sw_intel.cpp @@ -411,7 +411,7 @@ void PairSWIntel::eval(const int offload, const int vflag, } const flt_t rainvsq = rainv1 * rainv1 * r1; - flt_t expsrainv = exp(sigma * rainv1); + flt_t expsrainv = std::exp(sigma * rainv1); if (jj >= ejnumhalf) expsrainv = (flt_t)0.0; const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) * rainvsq) * expsrainv * rinvsq1; @@ -453,7 +453,7 @@ void PairSWIntel::eval(const int offload, const int vflag, flt_t gsrainv1 = sigma_gamma * rainv1; flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1; - flt_t expgsrainv1 = exp(gsrainv1); + flt_t expgsrainv1 = std::exp(gsrainv1); for (int kk = 0; kk < ejnum; kk++) { int iktype, ijktype; @@ -479,7 +479,7 @@ void PairSWIntel::eval(const int offload, const int vflag, const flt_t rainv2 = (flt_t)1.0 / (r2 - cut); const flt_t gsrainv2 = sigma_gamma * rainv2; const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2; - const flt_t expgsrainv2 = exp(gsrainv2); + const flt_t expgsrainv2 = std::exp(gsrainv2); const flt_t rinv12 = (flt_t)1.0 / (r1 * r2); const flt_t cs = (delx * delr2[0] + dely * delr2[1] + diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index de72a50f22..fdff23fe5e 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -23,7 +23,7 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -292,7 +292,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_c(fix->get_single_buffers()); } - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in, @@ -306,7 +306,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) energy_1, greensfn, virial_1, vg,vg2, u_brick, v0_brick, v1_brick, v2_brick, v3_brick, v4_brick, v5_brick); - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -318,8 +318,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1, work2, density_fft, fft1, fft2, @@ -331,7 +331,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) u_brick, v0_brick, v1_brick, v2_brick, v3_brick, v4_brick, v5_brick); - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -343,8 +343,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_c_peratom(); } @@ -376,7 +376,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_g(fix->get_single_buffers()); } - gc6->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_G, + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_G,1,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6, @@ -391,7 +391,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g, v1_brick_g, v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g); - gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD_G, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_G,1,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -403,8 +403,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_G,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6, work2_6, density_fft_g, fft1_6, fft2_6, @@ -416,7 +416,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) vdz_brick_g, virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g, v1_brick_g, v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g); - gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK_G, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_G,3,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -428,8 +428,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_G,6,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_g_peratom(); @@ -461,7 +461,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_a(fix->get_single_buffers()); } - gc->reverse_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),REVERSE_RHO_A, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_A,7,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_a(); @@ -487,7 +487,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) v5_brick_a2, u_brick_a4, v0_brick_a4, v1_brick_a4, v2_brick_a4, v3_brick_a4, v4_brick_a4, v5_brick_a4); - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),FORWARD_AD_A, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_A,7,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -499,8 +499,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,42,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_A,42,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6, @@ -530,7 +530,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) u_brick_a4, v0_brick_a4, v1_brick_a4, v2_brick_a4, v3_brick_a4, v4_brick_a4, v5_brick_a4); - gc6->forward_comm(GridComm::KSPACE,this,18,sizeof(FFT_SCALAR),FORWARD_IK_A, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_A,18,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -542,8 +542,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,49,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_A,49,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_a_peratom(); @@ -576,7 +576,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_none(fix->get_single_buffers()); } - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_NONE, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_NONE,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -592,8 +592,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_NONE,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { fieldforce_none_ad(fix->get_mixed_buffers()); @@ -604,8 +604,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_NONE,6,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -622,8 +621,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_NONE,3,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -635,8 +633,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_NONE,7,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 0927ebcc42..7a15f1d8a6 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -29,7 +29,7 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -223,7 +223,7 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) make_rho_in_brick(fix->get_single_buffers(), last_source_grpbit, density_brick, !last_invert_source); } - gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); for (int nz = nzlo_out; nz <= nzhi_out; nz++) for (int ny = nylo_out; ny <= nyhi_out; ny++) @@ -245,7 +245,7 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -265,20 +265,20 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK, 3, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD_PERATOM, 6, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK_PERATOM, 7, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } int tempslabflag = slabflag; @@ -353,7 +353,7 @@ void PPPMElectrodeIntel::compute_vector(double *vec, int sensor_grpbit, int sour } density_brick = electrolyte_density_brick; density_fft = electrolyte_density_fft; - gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); brick2fft(); // switch back pointers @@ -383,7 +383,7 @@ void PPPMElectrodeIntel::compute_vector(double *vec, int sensor_grpbit, int sour n += 2; } - gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); switch (fix->precision()) { diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index e042c176d9..2ceca54d29 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -26,7 +26,7 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -227,7 +227,7 @@ void PPPMIntel::compute_first(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); @@ -243,21 +243,21 @@ void PPPMIntel::compute_first(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } } diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp index 48bc2d9016..90773b4034 100644 --- a/src/INTERLAYER/pair_drip.cpp +++ b/src/INTERLAYER/pair_drip.cpp @@ -28,7 +28,6 @@ #include "force.h" #include "memory.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "potential_file_reader.h" diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp index 8c9bd3b8a5..c024e23079 100644 --- a/src/INTERLAYER/pair_ilp_tmd.cpp +++ b/src/INTERLAYER/pair_ilp_tmd.cpp @@ -22,15 +22,12 @@ #include "atom.h" #include "citeme.h" -#include "comm.h" #include "error.h" #include "force.h" #include "interlayer_taper.h" #include "memory.h" #include "my_page.h" #include "neigh_list.h" -#include "neigh_request.h" -#include "neighbor.h" #include #include diff --git a/src/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp index 5a4225b0fc..05fbfbf7f4 100644 --- a/src/INTERLAYER/pair_saip_metal.cpp +++ b/src/INTERLAYER/pair_saip_metal.cpp @@ -26,8 +26,6 @@ #include "force.h" #include "interlayer_taper.h" #include "neigh_list.h" -#include "neigh_request.h" -#include "neighbor.h" #include #include diff --git a/src/KIM/Install.sh b/src/KIM/Install.sh index 7ddb9c8227..533f4f997a 100755 --- a/src/KIM/Install.sh +++ b/src/KIM/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*kim.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*kim.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/kim\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*kim.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*kim.*$/d' ../Makefile.package.settings fi fi diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 6dfcfc10a9..6473cb2ad0 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -155,11 +155,9 @@ void KimParam::command(int narg, char **arg) std::string kim_param_get_set(arg[0]); - if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) { - std::string msg("Incorrect arguments in 'kim param' command.\n"); - msg += "'kim param get/set' is mandatory"; - error->all(FLERR, msg); - } + if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) + error->all(FLERR, "Incorrect arguments in 'kim param' command.\n" + "'kim param get/set' is mandatory"); int const ifix = modify->find_fix("KIM_MODEL_STORE"); if (ifix >= 0) { @@ -170,8 +168,7 @@ void KimParam::command(int narg, char **arg) fix_store->getptr("simulator_model")); if (simulatorModel) - error->all(FLERR, - "'kim param' can only be used with a KIM Portable Model"); + error->all(FLERR, "'kim param' can only be used with a KIM Portable Model"); } input->write_echo(fmt::format("#=== BEGIN kim param {} ===================" @@ -196,13 +193,10 @@ void KimParam::command(int narg, char **arg) } else error->all(FLERR, "Pair style is defined, but there is " "no match for kim style in lammps"); - } else { - auto msg = fmt::format("Illegal 'kim param {0}' command.\nTo {0} the new " - "parameter values, pair style must be assigned.\n" - "Must use 'kim interactions' or 'pair_style kim' " - "before 'kim param {0}'", kim_param_get_set); - error->all(FLERR, msg); - } + } else + error->all(FLERR, "Illegal 'kim param {0}' command.\nTo {0} the new parameter values, " + "pair style must be assigned.\nMust use 'kim interactions' or 'pair_style kim' " + "before 'kim param {0}'", kim_param_get_set); // Get the number of mutable parameters in the kim model int numberOfParameters(0); @@ -243,12 +237,9 @@ void KimParam::command(int narg, char **arg) if (paramname == str_name_str) break; } - if (param_index >= numberOfParameters) { - auto msg = fmt::format("Wrong argument in 'kim param get' command.\n" - "This Model does not have the requested '{}' " - "parameter", paramname); - error->all(FLERR, msg); - } + if (param_index >= numberOfParameters) + error->all(FLERR, "Wrong argument in 'kim param get' command.\n" + "This Model does not have the requested '{}' parameter", paramname); // Get the index_range for the requested parameter int nlbound(0); @@ -259,12 +250,9 @@ void KimParam::command(int narg, char **arg) // Check to see if the indices range contains // only integer numbers and/or range : - if (argtostr.find_first_not_of("0123456789:") != std::string::npos) { - auto msg = fmt::format("Illegal index_range.\nExpected integer " - "parameter(s) instead of '{}' in " - "index_range", argtostr); - error->all(FLERR, msg); - } + if (argtostr.find_first_not_of("0123456789:") != std::string::npos) + error->all(FLERR, "Illegal index_range.\nExpected integer parameter(s) instead " + "of '{}' in index_range", argtostr); std::string::size_type npos = argtostr.find(':'); if (npos != std::string::npos) { @@ -273,30 +261,20 @@ void KimParam::command(int narg, char **arg) nlbound = atoi(words[0].c_str()); nubound = atoi(words[1].c_str()); - if (nubound < 1 || nubound > extent || - nlbound < 1 || nlbound > nubound) { - auto msg = fmt::format("Illegal index_range '{}-{}' for '{}' " - "parameter with the extent of '{}'", - nlbound, nubound, paramname, extent); - error->all(FLERR, msg); - } + if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound)) + error->all(FLERR, "Illegal index_range '{}-{}' for '{}' parameter with the " + "extent of '{}'",nlbound, nubound, paramname, extent); } else { nlbound = atoi(argtostr.c_str()); - if (nlbound < 1 || nlbound > extent) { - auto msg = fmt::format("Illegal index '{}' for '{}' parameter " - "with the extent of '{}'", nlbound, - paramname, extent); - error->all(FLERR, msg); - } - + if (nlbound < 1 || nlbound > extent) + error->all(FLERR, "Illegal index '{}' for '{}' parameter with the extent of '{}'", + nlbound, paramname, extent); nubound = nlbound; } - } else { - std::string msg("Wrong number of arguments in 'kim param get' "); - msg += "command.\nIndex range after parameter name is mandatory"; - error->all(FLERR, msg); - } + } else + error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n" + "Index range after parameter name is mandatory"); int const nvars = nubound - nlbound + 1; std::vector varsname; @@ -304,15 +282,11 @@ void KimParam::command(int narg, char **arg) if (i < narg) { // Get the variable/variable_base name varname = std::string(arg[i++]); - if ((varname == "split") || - (varname == "list") || - (varname == "explicit")) - error->all(FLERR, "Illegal variable name in 'kim param get'"); - } else { - std::string msg("Wrong number of arguments in 'kim param get' "); - msg += "command.\nThe LAMMPS variable name is mandatory"; - error->all(FLERR, msg); - } + if ((varname == "split") || (varname == "list") || (varname == "explicit")) + error->all(FLERR, "Illegal variable name '{}' in 'kim param get'", varname); + } else + error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n" + "The LAMMPS variable name is mandatory"); // indicator flag for list request bool list_requested(false); @@ -337,28 +311,22 @@ void KimParam::command(int narg, char **arg) --i; for (int j = 0; j < nvars; ++j, ++i) { varsname[j] = std::string(arg[i]); - if (varsname[j] == "split" || varsname[j] == "list" || - varsname[j] == "explicit") - error->all(FLERR, "Illegal variable name in 'kim param get'"); + if (varsname[j] == "split" || varsname[j] == "list" || varsname[j] == "explicit") + error->all(FLERR, "Illegal variable name '{}' in 'kim param get'", varsname[j]); } if (i < narg) { formatarg = std::string(arg[i]); if (formatarg == "explicit") ++i; } } else { - auto msg = - fmt::format("Wrong number of arguments in 'kim param get' " - "command.\nThe LAMMPS '{}' variable names or " - "'{} split' is mandatory", nvars, varname); - error->all(FLERR, msg); + error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n" + "The LAMMPS '{}' variable names or '{} split' is mandatory", + nvars, varname); } - } else { - auto msg = - fmt::format("Wrong number of arguments in 'kim param get' " - "command.\nThe LAMMPS '{}' variable names or " - "'{} split/list' is mandatory", nvars, varname); - error->all(FLERR, msg); - } + } else + error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n" + "The LAMMPS '{}' variable names or '{} split/list' is mandatory", + nvars, varname); } else { varsname.resize(1); if (i < narg) { diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 92fc9b68a7..6a5a792797 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -483,15 +483,13 @@ void PairKIM::coeff(int narg, char **arg) nlbound = atoi(words[0].c_str()); nubound = atoi(words[1].c_str()); - if (nubound < 1 || nubound > extent || - nlbound < 1 || nlbound > nubound) - error->all(FLERR,"Illegal index_range '{}-{}' for '{}' " - "parameter with the extent of '{}'", + if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound)) + error->all(FLERR,"Illegal index_range '{}-{}' for '{}' parameter with the extent of '{}'", nlbound, nubound, paramname, extent); } else { nlbound = atoi(argtostr.c_str()); - if (nlbound < 1 || nlbound > extent) + if ((nlbound < 1) || (nlbound > extent)) error->all(FLERR,"Illegal index '{}' for '{}' parameter with the extent of '{}'", nlbound, paramname, extent); @@ -1081,8 +1079,7 @@ void PairKIM::set_kim_model_has_flags() KIM_ComputeArguments_GetArgumentSupportStatus( pargs, computeArgumentName, &supportStatus); - if (KIM_ComputeArgumentName_Equal(computeArgumentName, - KIM_COMPUTE_ARGUMENT_NAME_partialEnergy)) + if (KIM_ComputeArgumentName_Equal(computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialEnergy)) kim_model_support_for_energy = supportStatus; else if (KIM_ComputeArgumentName_Equal( computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces)) @@ -1095,17 +1092,14 @@ void PairKIM::set_kim_model_has_flags() computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial)) kim_model_support_for_particleVirial = supportStatus; - else if (KIM_SupportStatus_Equal(supportStatus, - KIM_SUPPORT_STATUS_required)) { - std::string msg("KIM Model requires unsupported compute argument: "); - msg += KIM_ComputeArgumentName_ToString(computeArgumentName); - error->all(FLERR,msg); + else if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required)) { + error->all(FLERR, "KIM Model requires unsupported compute argument: {}", + KIM_ComputeArgumentName_ToString(computeArgumentName)); } } if (comm->me == 0) { - if (KIM_SupportStatus_Equal(kim_model_support_for_energy, - KIM_SUPPORT_STATUS_notSupported)) + if (KIM_SupportStatus_Equal(kim_model_support_for_energy, KIM_SUPPORT_STATUS_notSupported)) error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; Potential energy will be zero"); if (KIM_SupportStatus_Equal(kim_model_support_for_forces, diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 063ea44720..a5bf6437fc 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -64,8 +64,8 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp action atom_vec_bond_kokkos.h atom_vec_bond.h action atom_vec_charge_kokkos.cpp action atom_vec_charge_kokkos.h -action atom_vec_spin_kokkos.cpp -action atom_vec_spin_kokkos.h +action atom_vec_spin_kokkos.cpp atom_vec_spin.cpp +action atom_vec_spin_kokkos.h atom_vec_spin.h action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp @@ -117,6 +117,8 @@ action fix_acks2_reaxff_kokkos.cpp fix_acks2_reaxff.cpp action fix_acks2_reaxff_kokkos.h fix_acks2_reaxff.h action fix_deform_kokkos.cpp action fix_deform_kokkos.h +action fix_dt_reset_kokkos.cpp +action fix_dt_reset_kokkos.h action fix_enforce2d_kokkos.cpp action fix_enforce2d_kokkos.h action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp @@ -165,12 +167,14 @@ action fix_wall_lj93_kokkos.cpp action fix_wall_lj93_kokkos.h action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h +action fix_viscous_kokkos.cpp +action fix_viscous_kokkos.h action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp action fix_dpd_energy_kokkos.h fix_dpd_energy.h action fix_rx_kokkos.cpp fix_rx.cpp action fix_rx_kokkos.h fix_rx.h -action gridcomm_kokkos.cpp fft3d.h -action gridcomm_kokkos.h fft3d.h +action grid3d_kokkos.cpp fft3d.h +action grid3d_kokkos.h fft3d.h action improper_class2_kokkos.cpp improper_class2.cpp action improper_class2_kokkos.h improper_class2.h action improper_harmonic_kokkos.cpp improper_harmonic.cpp @@ -374,7 +378,7 @@ if (test $1 = 1) then if (test -e ../Makefile.package.settings) then sed -i -e '/CXX\ =\ \$(CC)/d' ../Makefile.package.settings - sed -i -e '/^include.*kokkos.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*kokkos.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ CXX = $(CC) @@ -401,7 +405,7 @@ elif (test $1 = 0) then if (test -e ../Makefile.package.settings) then sed -i -e '/CXX\ =\ \$(CC)/d' ../Makefile.package.settings - sed -i -e '/^include.*kokkos.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*kokkos.*$/d' ../Makefile.package.settings fi fi diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 1984d631c3..2de65e24fb 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -104,23 +104,23 @@ AtomKokkos::~AtomKokkos() void AtomKokkos::sync(const ExecutionSpace space, unsigned int mask) { - if (space == Device && lmp->kokkos->auto_sync) ((AtomVecKokkos *) avec)->modified(Host, mask); + if (space == Device && lmp->kokkos->auto_sync) avecKK->modified(Host, mask); - ((AtomVecKokkos *) avec)->sync(space, mask); + avecKK->sync(space, mask); } /* ---------------------------------------------------------------------- */ void AtomKokkos::modified(const ExecutionSpace space, unsigned int mask) { - ((AtomVecKokkos *) avec)->modified(space, mask); + avecKK->modified(space, mask); - if (space == Device && lmp->kokkos->auto_sync) ((AtomVecKokkos *) avec)->sync(Host, mask); + if (space == Device && lmp->kokkos->auto_sync) avecKK->sync(Host, mask); } void AtomKokkos::sync_overlapping_device(const ExecutionSpace space, unsigned int mask) { - ((AtomVecKokkos *) avec)->sync_overlapping_device(space, mask); + avecKK->sync_overlapping_device(space, mask); } /* ---------------------------------------------------------------------- */ @@ -380,5 +380,8 @@ AtomVec *AtomKokkos::new_avec(const std::string &style, int trysuffix, int &sfla { AtomVec *avec = Atom::new_avec(style, trysuffix, sflag); if (!avec->kokkosable) error->all(FLERR, "KOKKOS package requires a kokkos enabled atom_style"); + + avecKK = dynamic_cast(avec); + return avec; } diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 8754c9bb51..08bfaf20cd 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -78,6 +78,8 @@ class AtomKokkos : public Atom { DAT::tdual_int_scalar k_error_flag; dual_hash_type k_map_hash; + class AtomVecKokkos* avecKK; + // map lookup function inlined for efficiency // return -1 if no map defined diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index ef020f8f75..23406415d0 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -27,27 +27,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecAngleKokkos::AtomVecAngleKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecAngleKokkos::AtomVecAngleKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecAngle(lmp) { - molecular = Atom::MOLECULAR; - bonds_allow = angles_allow = 1; - mass_type = PER_TYPE; - comm_x_only = comm_f_only = 1; - size_forward = 3; - size_reverse = 3; - size_border = 7; - size_velocity = 3; - size_data_atom = 6; - size_data_vel = 4; - xcol_data = 4; - - atom->molecule_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; - buffer = nullptr; } /* ---------------------------------------------------------------------- @@ -172,52 +155,6 @@ void AtomVecAngleKokkos::grow_pointers() h_angle_atom3 = atomKK->k_angle_atom3.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::copy(int i, int j, int delflag) -{ - int k; - - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_molecule(j) = h_molecule(i); - - h_num_bond(j) = h_num_bond(i); - for (k = 0; k < h_num_bond(j); k++) { - h_bond_type(j,k) = h_bond_type(i,k); - h_bond_atom(j,k) = h_bond_atom(i,k); - } - - h_nspecial(j,0) = h_nspecial(i,0); - h_nspecial(j,1) = h_nspecial(i,1); - h_nspecial(j,2) = h_nspecial(i,2); - for (k = 0; k < h_nspecial(j,2); k++) - h_special(j,k) = h_special(i,k); - - h_num_angle(j) = h_num_angle(i); - for (k = 0; k < h_num_angle(j); k++) { - h_angle_type(j,k) = h_angle_type(i,k); - h_angle_atom1(j,k) = h_angle_atom1(i,k); - h_angle_atom2(j,k) = h_angle_atom2(i,k); - h_angle_atom3(j,k) = h_angle_atom3(i,k); - } - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -508,171 +445,6 @@ void AtomVecAngleKokkos::unpack_comm_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -int AtomVecAngleKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::pack_reverse(int n, int first, double *buf) -{ - if (n > 0) - atomKK->sync(Host,F_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::unpack_reverse(int n, int *list, double *buf) -{ - if (n > 0) - atomKK->modified(Host,F_MASK); - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAngleKokkos_PackBorder { typedef DeviceType device_type; @@ -774,149 +546,6 @@ int AtomVecAngleKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, /* ---------------------------------------------------------------------- */ -int AtomVecAngleKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_molecule(j); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAngleKokkos_UnpackBorder { typedef DeviceType device_type; @@ -977,78 +606,6 @@ void AtomVecAngleKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecAngleKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|V_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAngleKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -1245,50 +802,6 @@ int AtomVecAngleKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_ /* ---------------------------------------------------------------------- */ -int AtomVecAngleKokkos::pack_exchange(int i, double *buf) -{ - int k; - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(h_bond_type(i,k)).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - buf[m++] = ubuf(h_num_angle(i)).d; - for (k = 0; k < h_num_angle(i); k++) { - buf[m++] = ubuf(h_angle_type(i,k)).d; - buf[m++] = ubuf(h_angle_atom1(i,k)).d; - buf[m++] = ubuf(h_angle_atom2(i,k)).d; - buf[m++] = ubuf(h_angle_atom3(i,k)).d; - } - buf[m++] = ubuf(h_nspecial(i,0)).d; - buf[m++] = ubuf(h_nspecial(i,1)).d; - buf[m++] = ubuf(h_nspecial(i,2)).d; - for (k = 0; k < h_nspecial(i,2); k++) - buf[m++] = ubuf(h_special(i,k)).d; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAngleKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -1416,361 +929,6 @@ int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int n /* ---------------------------------------------------------------------- */ -int AtomVecAngleKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | SPECIAL_MASK); - - int k; - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_angle(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_angle(nlocal); k++) { - h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_nspecial(nlocal,0) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,1) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,2) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_nspecial(nlocal,2); k++) - h_special(nlocal,k) = (tagint) ubuf(buf[m++]).i; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 0; - for (i = 0; i < nlocal; i++) - n += 14 + 2*h_num_bond(i) + 4*h_num_angle(i); - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | SPECIAL_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (int k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(MAX(h_bond_type(i,k),-h_bond_type(i,k))).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - - buf[m++] = ubuf(h_num_angle(i)).d; - for (int k = 0; k < h_num_angle(i); k++) { - buf[m++] = ubuf(MAX(h_angle_type(i,k),-h_angle_type(i,k))).d; - buf[m++] = ubuf(h_angle_atom1(i,k)).d; - buf[m++] = ubuf(h_angle_atom2(i,k)).d; - buf[m++] = ubuf(h_angle_atom3(i,k)).d; - } - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::unpack_restart(double *buf) -{ - int k; - - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | SPECIAL_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_angle(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_angle(nlocal); k++) { - h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask(nlocal) = 1; - h_image(nlocal) = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_molecule(nlocal) = 0; - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,ALL_MASK); - - h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); - h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); - h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); - extract = values[2]; - if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image(nlocal) = imagetmp; - - h_mask(nlocal) = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_molecule(nlocal) = utils::inumeric(FLERR,values[offset],true,lmp); - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - return 1; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag(i); - buf[i][1] = h_molecule(i); - buf[i][2] = h_type(i); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_molecule(i); - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecAngleKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1], (int) buf[i][2], - buf[i][3],buf[i][4],buf[i][5], - (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecAngleKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," " TAGINT_FORMAT, (tagint) (buf[0])); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecAngleKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax); - if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3); - if (atom->memcheck("special")) - bytes += memory->usage(special,nmax,atom->maxspecial); - - if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax); - if (atom->memcheck("bond_type")) - bytes += memory->usage(bond_type,nmax,atom->bond_per_atom); - if (atom->memcheck("bond_atom")) - bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom); - - if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax); - if (atom->memcheck("angle_type")) - bytes += memory->usage(angle_type,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom1")) - bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom2")) - bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom3")) - bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecAngleKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1826,6 +984,8 @@ void AtomVecAngleKokkos::sync(ExecutionSpace space, unsigned int mask) } } +/* ---------------------------------------------------------------------- */ + void AtomVecAngleKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1973,4 +1133,3 @@ void AtomVecAngleKokkos::modified(ExecutionSpace space, unsigned int mask) } } } - diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 82b2c3f967..cb1331aa04 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -24,41 +24,15 @@ AtomStyle(angle/kk/host,AtomVecAngleKokkos); #define LMP_ATOM_VEC_ANGLE_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_angle.h" namespace LAMMPS_NS { -class AtomVecAngleKokkos : public AtomVecKokkos { +class AtomVecAngleKokkos : public AtomVecKokkos, public AtomVecAngle { public: AtomVecAngleKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_comm(int, int *, double *, int, int *) override; - int pack_comm_vel(int, int *, double *, int, int *) override; - void unpack_comm(int, int, double *) override; - void unpack_comm_vel(int, int, double *) override; - int pack_reverse(int, int, double *) override; - void unpack_reverse(int, int *, double *) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - void grow_pointers() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -89,21 +63,9 @@ class AtomVecAngleKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: - - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; - tagint *molecule; - int **nspecial; tagint **special; - int *num_bond; - int **bond_type; tagint **bond_atom; - - int *num_angle; - int **angle_type; tagint **angle_atom1,**angle_atom2,**angle_atom3; DAT::t_tagint_1d d_tag; @@ -142,13 +104,9 @@ class AtomVecAngleKokkos : public AtomVecKokkos { HAT::t_int_1d h_num_angle; HAT::t_int_2d h_angle_type; HAT::t_tagint_2d h_angle_atom1,h_angle_atom2,h_angle_atom3; - - DAT::tdual_int_1d k_count; - }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index ace5878eb6..632383154a 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -27,23 +27,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecAtomicKokkos::AtomVecAtomicKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecAtomicKokkos::AtomVecAtomicKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecAtomic(lmp) { - molecular = Atom::ATOMIC; - mass_type = PER_TYPE; - comm_x_only = comm_f_only = 1; - size_forward = 3; - size_reverse = 3; - size_border = 6; - size_velocity = 3; - size_data_atom = 5; - size_data_vel = 4; - xcol_data = 3; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; } /* ---------------------------------------------------------------------- @@ -113,28 +100,6 @@ void AtomVecAtomicKokkos::grow_pointers() h_f = atomKK->k_f.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecAtomicKokkos::copy(int i, int j, int delflag) -{ - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -232,130 +197,6 @@ int AtomVecAtomicKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, /* ---------------------------------------------------------------------- */ -int AtomVecAtomicKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecAtomicKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAtomicKokkos_UnpackBorder { typedef DeviceType device_type; @@ -408,63 +249,6 @@ void AtomVecAtomicKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecAtomicKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecAtomicKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAtomicKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -568,30 +352,6 @@ int AtomVecAtomicKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat /* ---------------------------------------------------------------------- */ -int AtomVecAtomicKokkos::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecAtomicKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -671,238 +431,6 @@ int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int /* ---------------------------------------------------------------------- */ -int AtomVecAtomicKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecAtomicKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 11 * nlocal; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecAtomicKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecAtomicKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecAtomicKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); - atomKK->modified(Host,ALL_MASK); - grow(0); - //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | - ((tagint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecAtomicKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); - h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - extract = values[1]; - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecAtomicKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag[i]; - buf[i][1] = h_type[i]; - buf[i][2] = h_x(i,0); - buf[i][3] = h_x(i,1); - buf[i][4] = h_x(i,2); - buf[i][5] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][6] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecAtomicKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4], - (int) buf[i][5],(int) buf[i][6],(int) buf[i][7]); -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecAtomicKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecAtomicKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -983,4 +511,3 @@ void AtomVecAtomicKokkos::modified(ExecutionSpace space, unsigned int mask) if (mask & IMAGE_MASK) atomKK->k_image.modify(); } } - diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index e152e68248..83c311483e 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -24,31 +24,16 @@ AtomStyle(atomic/kk/host,AtomVecAtomicKokkos); #define LMP_ATOM_VEC_ATOMIC_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_atomic.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class AtomVecAtomicKokkos : public AtomVecKokkos { +class AtomVecAtomicKokkos : public AtomVecKokkos, public AtomVecAtomic { public: AtomVecAtomicKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - void pack_data(double **) override; - void write_data(FILE *, int, double **) override; - double memory_usage() override; - void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, @@ -70,11 +55,6 @@ class AtomVecAtomicKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: - tagint *tag; - imageint *image; - int *type,*mask; - double **x,**v,**f; - DAT::t_tagint_1d d_tag; HAT::t_tagint_1d h_tag; DAT::t_imageint_1d d_image; @@ -85,8 +65,6 @@ class AtomVecAtomicKokkos : public AtomVecKokkos { DAT::t_x_array d_x; DAT::t_v_array d_v; DAT::t_f_array d_f; - - DAT::tdual_int_1d k_count; }; } diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index 104800231e..17419c7338 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -27,26 +27,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecBond(lmp) { - molecular = Atom::MOLECULAR; - bonds_allow = 1; - mass_type = PER_TYPE; - comm_x_only = comm_f_only = 1; - size_forward = 3; - size_reverse = 3; - size_border = 7; - size_velocity = 3; - size_data_atom = 6; - size_data_vel = 4; - xcol_data = 4; - - atom->molecule_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; } /* ---------------------------------------------------------------------- @@ -142,43 +126,6 @@ void AtomVecBondKokkos::grow_pointers() h_bond_atom = atomKK->k_bond_atom.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecBondKokkos::copy(int i, int j, int delflag) -{ - int k; - - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_molecule(j) = h_molecule(i); - - h_num_bond(j) = h_num_bond(i); - for (k = 0; k < h_num_bond(j); k++) { - h_bond_type(j,k) = h_bond_type(i,k); - h_bond_atom(j,k) = h_bond_atom(i,k); - } - - h_nspecial(j,0) = h_nspecial(i,0); - h_nspecial(j,1) = h_nspecial(i,1); - h_nspecial(j,2) = h_nspecial(i,2); - for (k = 0; k < h_nspecial(j,2); k++) h_special(j,k) = h_special(i,k); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -282,149 +229,6 @@ int AtomVecBondKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, /* ---------------------------------------------------------------------- */ -int AtomVecBondKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecBondKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecBondKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_molecule(j); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecBondKokkos_UnpackBorder { typedef DeviceType device_type; @@ -485,78 +289,6 @@ void AtomVecBondKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecBondKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecBondKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|V_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecBondKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecBondKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -721,43 +453,6 @@ int AtomVecBondKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2 /* ---------------------------------------------------------------------- */ -int AtomVecBondKokkos::pack_exchange(int i, double *buf) -{ - int k; - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(h_bond_type(i,k)).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - buf[m++] = ubuf(h_nspecial(i,0)).d; - buf[m++] = ubuf(h_nspecial(i,1)).d; - buf[m++] = ubuf(h_nspecial(i,2)).d; - for (k = 0; k < h_nspecial(i,2); k++) - buf[m++] = ubuf(h_special(i,k)).d; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecBondKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -870,321 +565,6 @@ int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr /* ---------------------------------------------------------------------- */ -int AtomVecBondKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK); - - int k; - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_nspecial(nlocal,0) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,1) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,2) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_nspecial(nlocal,2); k++) - h_special(nlocal,k) = (tagint) ubuf(buf[m++]).i; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecBondKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 0; - for (i = 0; i < nlocal; i++) - n += 13 + 2*h_num_bond[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecBondKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK); - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (int k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(MAX(h_bond_type(i,k),-h_bond_type(i,k))).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecBondKokkos::unpack_restart(double *buf) -{ - int k; - - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK); - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecBondKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask(nlocal) = 1; - h_image(nlocal) = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_molecule(nlocal) = 0; - h_num_bond(nlocal) = 0; - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atomKK->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,ALL_MASK); - - h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); - h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); - h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); - extract = values[2]; - if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image(nlocal) = imagetmp; - - h_mask(nlocal) = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_num_bond(nlocal) = 0; - - atomKK->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecBondKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_molecule(nlocal) = utils::inumeric(FLERR,values[offset],true,lmp); - h_num_bond(nlocal) = 0; - return 1; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecBondKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag(i); - buf[i][1] = h_molecule(i); - buf[i][2] = h_type(i); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecBondKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_molecule(i); - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecBondKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1], (int) buf[i][2], - buf[i][3],buf[i][4],buf[i][5], - (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecBondKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," " TAGINT_FORMAT, (tagint) (buf[0])); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecBondKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax); - if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3); - if (atom->memcheck("special")) - bytes += memory->usage(special,nmax,atom->maxspecial); - - if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax); - if (atom->memcheck("bond_type")) - bytes += memory->usage(bond_type,nmax,atom->bond_per_atom); - if (atom->memcheck("bond_atom")) - bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecBondKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1337,4 +717,3 @@ void AtomVecBondKokkos::modified(ExecutionSpace space, unsigned int mask) } } } - diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index 7826148d88..82c50f7d0d 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -24,35 +24,15 @@ AtomStyle(bond/kk/host,AtomVecBondKokkos); #define LMP_ATOM_VEC_BOND_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_bond.h" namespace LAMMPS_NS { -class AtomVecBondKokkos : public AtomVecKokkos { +class AtomVecBondKokkos : public AtomVecKokkos, public AtomVecBond { public: AtomVecBondKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, @@ -73,18 +53,9 @@ class AtomVecBondKokkos : public AtomVecKokkos { void modified(ExecutionSpace space, unsigned int mask) override; void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; - protected: - - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; - + private: tagint *molecule; - int **nspecial; tagint **special; - int *num_bond; - int **bond_type; tagint **bond_atom; DAT::t_tagint_1d d_tag; @@ -112,9 +83,6 @@ class AtomVecBondKokkos : public AtomVecKokkos { HAT::t_int_1d h_num_bond; HAT::t_int_2d h_bond_type; HAT::t_tagint_2d h_bond_atom; - - DAT::tdual_int_1d k_count; - }; } diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index e7087b0219..66520652be 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -27,25 +27,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecChargeKokkos::AtomVecChargeKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecChargeKokkos::AtomVecChargeKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecCharge(lmp) { - molecular = Atom::ATOMIC; - mass_type = PER_TYPE; - - comm_x_only = comm_f_only = 1; - size_forward = 3; - size_reverse = 3; - size_border = 7; - size_velocity = 3; - size_data_atom = 6; - size_data_vel = 4; - xcol_data = 4; - - atom->q_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; } @@ -123,30 +107,6 @@ void AtomVecChargeKokkos::grow_pointers() } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecChargeKokkos::copy(int i, int j, int delflag) -{ - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_q[j] = h_q[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -297,150 +257,6 @@ int AtomVecChargeKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, return n*size_border; } -/* ---------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q[j]; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q[j]; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q[j]; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_q[j]; - } - return m; -} - - /* ---------------------------------------------------------------------- */ template @@ -500,78 +316,6 @@ void AtomVecChargeKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecChargeKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_q[i] = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecChargeKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_q[i] = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|V_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - h_q[i] = buf[m++]; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecChargeKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -688,31 +432,6 @@ int AtomVecChargeKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat /* ---------------------------------------------------------------------- */ -int AtomVecChargeKokkos::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_q[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecChargeKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -797,281 +516,6 @@ int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int /* ---------------------------------------------------------------------- */ -int AtomVecChargeKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_q[nlocal] = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 12 * nlocal; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = h_q[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_q[nlocal] = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecChargeKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->sync(Host,ALL_MASK); - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_q[nlocal] = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); - h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - extract = values[1]; - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_q[nlocal] = utils::numeric(FLERR,values[offset],true,lmp); - - return 1; -} -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecChargeKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag[i]; - buf[i][1] = h_type[i]; - buf[i][2] = h_q[i]; - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_q[i]; - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecChargeKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4],buf[i][5], - (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e",buf[0]); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecChargeKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("q")) bytes += memory->usage(q,nmax); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecChargeKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1120,6 +564,8 @@ void AtomVecChargeKokkos::modified(ExecutionSpace space, unsigned int mask) } } +/* ---------------------------------------------------------------------- */ + void AtomVecChargeKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1158,4 +604,3 @@ void AtomVecChargeKokkos::sync_overlapping_device(ExecutionSpace space, unsigned perform_async_copy(atomKK->k_q,space); } } - diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 91e2be522c..556d03fedd 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -24,36 +24,16 @@ AtomStyle(charge/kk/host,AtomVecChargeKokkos); #define LMP_ATOM_VEC_CHARGE_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_charge.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class AtomVecChargeKokkos : public AtomVecKokkos { +class AtomVecChargeKokkos : public AtomVecKokkos, public AtomVecCharge { public: AtomVecChargeKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int , const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, @@ -75,11 +55,6 @@ class AtomVecChargeKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; - double *q; DAT::t_tagint_1d d_tag; @@ -98,12 +73,9 @@ class AtomVecChargeKokkos : public AtomVecKokkos { DAT::t_float_1d d_q; HAT::t_float_1d h_q; - - DAT::tdual_int_1d k_count; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index defa7410f4..7bf54445e0 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -27,27 +27,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecDPD(lmp) { - molecular = Atom::ATOMIC; - mass_type = PER_TYPE; - - comm_x_only = comm_f_only = 0; - size_forward = 7; - size_reverse = 3; - size_border = 12; - size_velocity = 3; - size_data_atom = 6; - size_data_vel = 4; - xcol_data = 4; - - atom->rho_flag = 1; - atom->dpd_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; - no_comm_vel_flag = 1; } @@ -153,44 +135,6 @@ void AtomVecDPDKokkos::grow_pointers() h_duChem = atomKK->k_duChem.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::copy(int i, int j, int delflag) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | - UCG_MASK | UCGNEW_MASK | - UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); - - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - h_dpdTheta[j] = h_dpdTheta[i]; - h_uCond[j] = h_uCond[i]; - h_uMech[j] = h_uMech[i]; - h_uChem[j] = h_uChem[i]; - h_uCG[j] = h_uCG[i]; - h_uCGnew[j] = h_uCGnew[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | - UCG_MASK | UCGNEW_MASK | - UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); -} - /* ---------------------------------------------------------------------- */ template @@ -547,209 +491,6 @@ void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - atomKK->sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - atomKK->sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_dpdTheta[i] = buf[m++]; - h_uCond[i] = buf[m++]; - h_uMech[i] = buf[m++]; - h_uChem[i] = buf[m++]; - } - - atomKK->modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_dpdTheta[i] = buf[m++]; - h_uCond[i] = buf[m++]; - h_uMech[i] = buf[m++]; - h_uChem[i] = buf[m++]; - } - - atomKK->modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) -{ - if (n > 0) - atomKK->sync(Host,F_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) -{ - if (n > 0) { - atomKK->sync(Host,F_MASK); - atomKK->modified(Host,F_MASK); - } - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecDPDKokkos_PackBorder { typedef DeviceType device_type; @@ -871,206 +612,6 @@ int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DA /* ---------------------------------------------------------------------- */ -int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - atomKK->sync(Host,ALL_MASK); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - atomKK->sync(Host,ALL_MASK); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - atomKK->sync(Host,DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK); - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - atomKK->sync(Host,DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecDPDKokkos_UnpackBorder { typedef DeviceType device_type; @@ -1152,123 +693,6 @@ void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); - - atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - } - - atomKK->modified(Host,DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK ); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - atomKK->modified(Host,DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); - - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecDPDKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -1401,41 +825,6 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d /* ---------------------------------------------------------------------- */ -int AtomVecDPDKokkos::pack_exchange(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | - DVECTOR_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_dpdTheta[i]; - buf[m++] = h_uCond[i]; - buf[m++] = h_uMech[i]; - buf[m++] = h_uChem[i]; - buf[m++] = h_uCG[i]; - buf[m++] = h_uCGnew[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecDPDKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -1531,334 +920,6 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre /* ---------------------------------------------------------------------- */ -int AtomVecDPDKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_dpdTheta[nlocal] = buf[m++]; - h_uCond[nlocal] = buf[m++]; - h_uMech[nlocal] = buf[m++]; - h_uChem[nlocal] = buf[m++]; - h_uCG[nlocal] = buf[m++]; - h_uCGnew[nlocal] = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | - DVECTOR_MASK); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | - UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = h_dpdTheta[i]; - buf[m++] = h_uCond[i]; - buf[m++] = h_uMech[i]; - buf[m++] = h_uChem[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_dpdTheta[nlocal] = buf[m++]; - h_uCond[nlocal] = buf[m++]; - h_uMech[nlocal] = buf[m++]; - h_uChem[nlocal] = buf[m++]; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | - UCG_MASK | UCGNEW_MASK | - UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); - atomKK->modified(Host,ALL_MASK); - grow(0); - //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | - ((tagint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_rho[nlocal] = 0.0; - h_dpdTheta[nlocal] = 0.0; - h_uCond[nlocal] = 0.0; - h_uMech[nlocal] = 0.0; - h_uChem[nlocal] = 0.0; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - h_duChem[nlocal] = 0.0; - - //atomKK->modified(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK| - // MASK_MASK|V_MASK|DPDRHO_MASK|UCOND_MASK|UMECH_MASK| - // UCHEM_MASK|UCG_MASK|UCGNEW_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); - h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - extract = values[1]; - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp); - if (h_dpdTheta[nlocal] <= 0) - error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_rho[nlocal] = 0.0; - h_uCond[nlocal] = 0.0; - h_uMech[nlocal] = 0.0; - h_uChem[nlocal] = 0.0; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_dpdTheta(nlocal) = utils::numeric(FLERR,values[offset],true,lmp); - - atomKK->modified(Host,DPDTHETA_MASK); - - return 1; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::pack_data(double **buf) -{ - atomKK->sync(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK); - - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag(i)).d; - buf[i][1] = ubuf(h_type(i)).d; - buf[i][2] = h_dpdTheta(i); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) -{ - atomKK->sync(Host,DPDTHETA_MASK); - - buf[0] = h_dpdTheta(i); - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, - buf[i][2],buf[i][3],buf[i][4],buf[i][5], - (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, - (int) ubuf(buf[i][8]).i); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e",buf[0]); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecDPDKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); - if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); - if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); - if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); - if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); - if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); - if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); - if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -2011,4 +1072,3 @@ void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) if (mask & DVECTOR_MASK) atomKK->k_dvector.modify(); } } - diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index d0f0087a08..203bbb19a5 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -24,44 +24,16 @@ AtomStyle(dpd/kk/host,AtomVecDPDKokkos); #define LMP_ATOM_VEC_DPD_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_dpd.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class AtomVecDPDKokkos : public AtomVecKokkos { +class AtomVecDPDKokkos : public AtomVecKokkos, public AtomVecDPD { public: AtomVecDPDKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_comm(int, int *, double *, int, int *) override; - int pack_comm_vel(int, int *, double *, int, int *) override; - int pack_comm_hybrid(int, int *, double *) override; - void unpack_comm(int, int, double *) override; - void unpack_comm_vel(int, int, double *) override; - int unpack_comm_hybrid(int, int, double *) override; - int pack_reverse(int, int, double *) override; - void unpack_reverse(int, int *, double *) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - void grow_pointers() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -90,18 +62,13 @@ class AtomVecDPDKokkos : public AtomVecKokkos { void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; - double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; + double *duChem; protected: DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; - tagint *tag; - imageint *image; - int *type,*mask; - double **x,**v,**f; - DAT::t_tagint_1d d_tag; HAT::t_tagint_1d h_tag; DAT::t_imageint_1d d_image; @@ -112,12 +79,9 @@ class AtomVecDPDKokkos : public AtomVecKokkos { DAT::t_x_array d_x; DAT::t_v_array d_v; DAT::t_f_array d_f; - - DAT::tdual_int_1d k_count; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 96c7e5312a..bce165240b 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -27,26 +27,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecFullKokkos::AtomVecFullKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecFullKokkos::AtomVecFullKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecFull(lmp) { - molecular = Atom::MOLECULAR; - bonds_allow = angles_allow = dihedrals_allow = impropers_allow = 1; - mass_type = PER_TYPE; - comm_x_only = comm_f_only = 1; - size_forward = 3; - size_reverse = 3; - size_border = 8; - size_velocity = 3; - size_data_atom = 7; - size_data_vel = 4; - xcol_data = 5; - - atom->molecule_flag = atom->q_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; } /* ---------------------------------------------------------------------- @@ -241,71 +225,6 @@ void AtomVecFullKokkos::grow_pointers() h_improper_atom4 = atomKK->k_improper_atom4.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecFullKokkos::copy(int i, int j, int delflag) -{ - int k; - - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_q[j] = h_q[i]; - h_molecule(j) = h_molecule(i); - - h_num_bond(j) = h_num_bond(i); - for (k = 0; k < h_num_bond(j); k++) { - h_bond_type(j,k) = h_bond_type(i,k); - h_bond_atom(j,k) = h_bond_atom(i,k); - } - - h_nspecial(j,0) = h_nspecial(i,0); - h_nspecial(j,1) = h_nspecial(i,1); - h_nspecial(j,2) = h_nspecial(i,2); - for (k = 0; k < h_nspecial(j,2); k++) - h_special(j,k) = h_special(i,k); - - h_num_angle(j) = h_num_angle(i); - for (k = 0; k < h_num_angle(j); k++) { - h_angle_type(j,k) = h_angle_type(i,k); - h_angle_atom1(j,k) = h_angle_atom1(i,k); - h_angle_atom2(j,k) = h_angle_atom2(i,k); - h_angle_atom3(j,k) = h_angle_atom3(i,k); - } - - h_num_dihedral(j) = h_num_dihedral(i); - for (k = 0; k < h_num_dihedral(j); k++) { - h_dihedral_type(j,k) = h_dihedral_type(i,k); - h_dihedral_atom1(j,k) = h_dihedral_atom1(i,k); - h_dihedral_atom2(j,k) = h_dihedral_atom2(i,k); - h_dihedral_atom3(j,k) = h_dihedral_atom3(i,k); - h_dihedral_atom4(j,k) = h_dihedral_atom4(i,k); - } - - h_num_improper(j) = h_num_improper(i); - for (k = 0; k < h_num_improper(j); k++) { - h_improper_type(j,k) = h_improper_type(i,k); - h_improper_atom1(j,k) = h_improper_atom1(i,k); - h_improper_atom2(j,k) = h_improper_atom2(i,k); - h_improper_atom3(j,k) = h_improper_atom3(i,k); - h_improper_atom4(j,k) = h_improper_atom4(i,k); - } - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -413,155 +332,6 @@ int AtomVecFullKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, /* ---------------------------------------------------------------------- */ -int AtomVecFullKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - buf[m++] = ubuf(h_molecule(j)).d; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - buf[m++] = ubuf(h_molecule(j)).d; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecFullKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_q(j); - buf[m++] = ubuf(h_molecule(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecFullKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_q(j); - buf[m++] = ubuf(h_molecule(j)).d; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecFullKokkos_UnpackBorder { typedef DeviceType device_type; @@ -628,82 +398,6 @@ void AtomVecFullKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecFullKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_q(i) = buf[m++]; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecFullKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_q(i) = buf[m++]; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK|V_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecFullKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_q(i) = buf[m++]; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecFullKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -983,66 +677,6 @@ int AtomVecFullKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2 /* ---------------------------------------------------------------------- */ -int AtomVecFullKokkos::pack_exchange(int i, double *buf) -{ - int k; - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_q(i); - buf[m++] = ubuf(h_molecule(i)).d; - buf[m++] = ubuf(h_num_bond(i)).d; - for (k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(h_bond_type(i,k)).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - buf[m++] = ubuf(h_num_angle(i)).d; - for (k = 0; k < h_num_angle(i); k++) { - buf[m++] = ubuf(h_angle_type(i,k)).d; - buf[m++] = ubuf(h_angle_atom1(i,k)).d; - buf[m++] = ubuf(h_angle_atom2(i,k)).d; - buf[m++] = ubuf(h_angle_atom3(i,k)).d; - } - buf[m++] = ubuf(h_num_dihedral(i)).d; - for (k = 0; k < h_num_dihedral(i); k++) { - buf[m++] = ubuf(h_dihedral_type(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom1(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom2(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom3(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom4(i,k)).d; - } - buf[m++] = ubuf(h_num_improper(i)).d; - for (k = 0; k < h_num_improper(i); k++) { - buf[m++] = ubuf(h_improper_type(i,k)).d; - buf[m++] = ubuf(h_improper_atom1(i,k)).d; - buf[m++] = ubuf(h_improper_atom2(i,k)).d; - buf[m++] = ubuf(h_improper_atom3(i,k)).d; - buf[m++] = ubuf(h_improper_atom4(i,k)).d; - } - buf[m++] = ubuf(h_nspecial(i,0)).d; - buf[m++] = ubuf(h_nspecial(i,1)).d; - buf[m++] = ubuf(h_nspecial(i,2)).d; - for (k = 0; k < h_nspecial(i,2); k++) - buf[m++] = ubuf(h_special(i,k)).d; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecFullKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -1211,457 +845,6 @@ int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr /* ---------------------------------------------------------------------- */ -int AtomVecFullKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - - int k; - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_q(nlocal) = buf[m++]; - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_angle(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_angle(nlocal); k++) { - h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_dihedral(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_dihedral(nlocal); k++) { - h_dihedral_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_dihedral_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_improper(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_improper(nlocal); k++) { - h_improper_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_improper_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_nspecial(nlocal,0) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,1) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,2) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_nspecial(nlocal,2); k++) - h_special(nlocal,k) = (tagint) ubuf(buf[m++]).i; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecFullKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 0; - for (i = 0; i < nlocal; i++) - n += 17 + 2*num_bond[i] + 4*num_angle[i] + - 5*num_dihedral[i] + 5*num_improper[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecFullKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = h_q(i); - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (int k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(MAX(h_bond_type(i,k),-h_bond_type(i,k))).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - - buf[m++] = ubuf(h_num_angle(i)).d; - for (int k = 0; k < h_num_angle(i); k++) { - buf[m++] = ubuf(MAX(h_angle_type(i,k),-h_angle_type(i,k))).d; - buf[m++] = ubuf(h_angle_atom1(i,k)).d; - buf[m++] = ubuf(h_angle_atom2(i,k)).d; - buf[m++] = ubuf(h_angle_atom3(i,k)).d; - } - - buf[m++] = ubuf(h_num_dihedral(i)).d; - for (int k = 0; k < h_num_dihedral(i); k++) { - buf[m++] = ubuf(MAX(h_dihedral_type(i,k),-h_dihedral_type(i,k))).d; - buf[m++] = ubuf(h_dihedral_atom1(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom2(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom3(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom4(i,k)).d; - } - - buf[m++] = ubuf(h_num_improper(i)).d; - for (int k = 0; k < h_num_improper(i); k++) { - buf[m++] = ubuf(MAX(h_improper_type(i,k),-h_improper_type(i,k))).d; - buf[m++] = ubuf(h_improper_atom1(i,k)).d; - buf[m++] = ubuf(h_improper_atom2(i,k)).d; - buf[m++] = ubuf(h_improper_atom3(i,k)).d; - buf[m++] = ubuf(h_improper_atom4(i,k)).d; - } - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecFullKokkos::unpack_restart(double *buf) -{ - int k; - - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_q(nlocal) = buf[m++]; - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_angle(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_angle(nlocal); k++) { - h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_dihedral(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_dihedral(nlocal); k++) { - h_dihedral_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_dihedral_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_improper(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_improper(nlocal); k++) { - h_improper_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_improper_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecFullKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->sync(Host,ALL_MASK); - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask(nlocal) = 1; - h_image(nlocal) = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_q(nlocal) = 0.0; - h_molecule(nlocal) = 0; - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_num_dihedral(nlocal) = 0; - h_num_improper(nlocal) = 0; - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,ALL_MASK); - - h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); - h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); - h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); - extract = values[2]; - if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_q(nlocal) = utils::numeric(FLERR,values[3],true,lmp); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image(nlocal) = imagetmp; - - h_mask(nlocal) = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_num_dihedral(nlocal) = 0; - h_num_improper(nlocal) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecFullKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_molecule(nlocal) = utils::inumeric(FLERR,values[offset],true,lmp); - h_q(nlocal) = utils::numeric(FLERR,values[offset+1],true,lmp); - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_num_dihedral(nlocal) = 0; - h_num_improper(nlocal) = 0; - return 2; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecFullKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag(i); - buf[i][1] = h_molecule(i); - buf[i][2] = h_type(i); - buf[i][3] = h_q(i); - buf[i][4] = h_x(i,0); - buf[i][5] = h_x(i,1); - buf[i][6] = h_x(i,2); - buf[i][7] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][9] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecFullKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_molecule(i); - buf[1] = h_q(i); - return 2; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecFullKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1], (int) buf[i][2], buf[i][3], - buf[i][4],buf[i][5],buf[i][6], - (int) buf[i][7],(int) buf[i][8],(int) buf[i][9]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecFullKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," " TAGINT_FORMAT " %-1.16e",(tagint) ubuf(buf[0]).i,buf[1]); - return 2; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecFullKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("q")) bytes += memory->usage(q,nmax); - if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax); - if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3); - if (atom->memcheck("special")) - bytes += memory->usage(special,nmax,atom->maxspecial); - - if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax); - if (atom->memcheck("bond_type")) - bytes += memory->usage(bond_type,nmax,atom->bond_per_atom); - if (atom->memcheck("bond_atom")) - bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom); - - if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax); - if (atom->memcheck("angle_type")) - bytes += memory->usage(angle_type,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom1")) - bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom2")) - bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom3")) - bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom); - - if (atom->memcheck("num_dihedral")) bytes += memory->usage(num_dihedral,nmax); - if (atom->memcheck("dihedral_type")) - bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom1")) - bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom2")) - bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom3")) - bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom4")) - bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom); - if (atom->memcheck("num_improper")) bytes += memory->usage(num_improper,nmax); - if (atom->memcheck("improper_type")) - bytes += memory->usage(improper_type,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom1")) - bytes += memory->usage(improper_atom1,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom2")) - bytes += memory->usage(improper_atom2,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom3")) - bytes += memory->usage(improper_atom3,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom4")) - bytes += memory->usage(improper_atom4,nmax,atom->improper_per_atom); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecFullKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1992,4 +1175,3 @@ void AtomVecFullKokkos::modified(ExecutionSpace space, unsigned int mask) } } } - diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 72e48ed513..3985f19dcb 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -24,35 +24,15 @@ AtomStyle(full/kk/host,AtomVecFullKokkos); #define LMP_ATOM_VEC_FULL_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_full.h" namespace LAMMPS_NS { -class AtomVecFullKokkos : public AtomVecKokkos { +class AtomVecFullKokkos : public AtomVecKokkos, public AtomVecFull { public: AtomVecFullKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, @@ -74,30 +54,12 @@ class AtomVecFullKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: - - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; - double *q; - tagint *molecule; - int **nspecial; tagint **special; - int *num_bond; - int **bond_type; tagint **bond_atom; - - int *num_angle; - int **angle_type; tagint **angle_atom1,**angle_atom2,**angle_atom3; - - int *num_dihedral; - int **dihedral_type; tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; - int *num_improper; - int **improper_type; tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; DAT::t_tagint_1d d_tag; @@ -154,9 +116,6 @@ class AtomVecFullKokkos : public AtomVecKokkos { HAT::t_int_2d h_improper_type; HAT::t_tagint_2d h_improper_atom1,h_improper_atom2, h_improper_atom3,h_improper_atom4; - - HAT::tdual_int_1d k_count; - }; } diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 9a7709a699..c8bccc00c8 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -28,7 +28,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecHybridKokkos::AtomVecHybridKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) { +AtomVecHybridKokkos::AtomVecHybridKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecHybrid(lmp) +{ no_comm_vel_flag = 1; no_border_vel_flag = 1; } @@ -37,218 +39,7 @@ AtomVecHybridKokkos::AtomVecHybridKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) { AtomVecHybridKokkos::~AtomVecHybridKokkos() { - for (int k = 0; k < nstyles; k++) delete styles[k]; - delete [] styles; - for (int k = 0; k < nstyles; k++) delete [] keywords[k]; - delete [] keywords; -} -/* ---------------------------------------------------------------------- - process sub-style args -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::process_args(int narg, char **arg) -{ - // build list of all known atom styles - - build_styles(); - - // allocate list of sub-styles as big as possibly needed if no extra args - - styles = new AtomVec*[narg]; - keywords = new char*[narg]; - - // allocate each sub-style - // call process_args() with set of args that are not atom style names - // use known_style() to determine which args these are - - int i,jarg,dummy; - - int iarg = 0; - nstyles = 0; - while (iarg < narg) { - if (strcmp(arg[iarg],"hybrid") == 0) - error->all(FLERR,"Atom style hybrid cannot have hybrid as an argument"); - for (i = 0; i < nstyles; i++) - if (strcmp(arg[iarg],keywords[i]) == 0) - error->all(FLERR,"Atom style hybrid cannot use same atom style twice"); - styles[nstyles] = atom->new_avec(arg[iarg],1,dummy); - keywords[nstyles] = utils::strdup(arg[iarg]); - jarg = iarg + 1; - while (jarg < narg && !known_style(arg[jarg])) jarg++; - styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]); - iarg = jarg; - nstyles++; - } - - // free allstyles created by build_styles() - - for (int i = 0; i < nallstyles; i++) delete [] allstyles[i]; - delete [] allstyles; - - // hybrid settings are MAX or MIN of sub-style settings - // hybrid sizes are minimal values plus extra values for each sub-style - - molecular = Atom::ATOMIC; - comm_x_only = comm_f_only = 1; - - size_forward = 3; - size_reverse = 3; - size_border = 6; - size_data_atom = 5; - size_data_vel = 4; - xcol_data = 3; - - for (int k = 0; k < nstyles; k++) { - if ((styles[k]->molecular == Atom::MOLECULAR && molecular == Atom::TEMPLATE) || - (styles[k]->molecular == Atom::TEMPLATE && molecular == Atom::MOLECULAR)) - error->all(FLERR,"Cannot mix molecular and molecule template " - "atom styles"); - molecular = MAX(molecular,styles[k]->molecular); - - bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow); - angles_allow = MAX(angles_allow,styles[k]->angles_allow); - dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow); - impropers_allow = MAX(impropers_allow,styles[k]->impropers_allow); - mass_type = MAX(mass_type,styles[k]->mass_type); - dipole_type = MAX(dipole_type,styles[k]->dipole_type); - forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag); - - if (styles[k]->molecular == Atom::TEMPLATE) onemols = styles[k]->onemols; - - comm_x_only = MIN(comm_x_only,styles[k]->comm_x_only); - comm_f_only = MIN(comm_f_only,styles[k]->comm_f_only); - size_forward += styles[k]->size_forward - 3; - size_reverse += styles[k]->size_reverse - 3; - size_border += styles[k]->size_border - 6; - size_data_atom += styles[k]->size_data_atom - 5; - size_data_vel += styles[k]->size_data_vel - 4; - } - - size_velocity = 3; - if (atom->omega_flag) size_velocity += 3; - if (atom->angmom_flag) size_velocity += 3; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::init() -{ - AtomVec::init(); - for (int k = 0; k < nstyles; k++) styles[k]->init(); -} - -/* ---------------------------------------------------------------------- - grow atom arrays - n = 0 grows arrays by a chunk - n > 0 allocates arrays to size n -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::grow(int n) -{ - if (n == 0) grow_nmax(); - else nmax = n; - atom->nmax = nmax; - if (nmax < 0 || nmax > MAXSMALLINT) - error->one(FLERR,"Per-processor system is too big"); - - // sub-styles perform all reallocation - // turn off nextra_grow so hybrid can do that once below - - int tmp = atom->nextra_grow; - atom->nextra_grow = 0; - for (int k = 0; k < nstyles; k++) styles[k]->grow(nmax); - atom->nextra_grow = tmp; - - // insure hybrid local ptrs and sub-style ptrs are up to date - // for sub-styles, do this in case - // multiple sub-style reallocs of same array occurred - - grow_pointers(); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); -} - -/* ---------------------------------------------------------------------- - reset local array ptrs -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::grow_pointers() -{ - tag = atomKK->tag; - d_tag = atomKK->k_tag.d_view; - h_tag = atomKK->k_tag.h_view; - - type = atomKK->type; - d_type = atomKK->k_type.d_view; - h_type = atomKK->k_type.h_view; - - mask = atomKK->mask; - d_mask = atomKK->k_mask.d_view; - h_mask = atomKK->k_mask.h_view; - - image = atomKK->image; - d_image = atomKK->k_image.d_view; - h_image = atomKK->k_image.h_view; - - x = atomKK->x; - d_x = atomKK->k_x.d_view; - h_x = atomKK->k_x.h_view; - - v = atomKK->v; - d_v = atomKK->k_v.d_view; - h_v = atomKK->k_v.h_view; - - f = atomKK->f; - d_f = atomKK->k_f.d_view; - h_f = atomKK->k_f.h_view; - - v = atomKK->v; - d_v = atomKK->k_v.d_view; - h_v = atomKK->k_v.h_view; - - omega = atomKK->omega; - d_omega = atomKK->k_omega.d_view; - h_omega = atomKK->k_omega.h_view; - - angmom = atomKK->angmom; - d_angmom = atomKK->k_angmom.d_view; - h_angmom = atomKK->k_angmom.h_view; - - for (int k = 0; k < nstyles; k++) styles[k]->grow_pointers(); -} - -/* ---------------------------------------------------------------------- - copy atom I info to atom J for all sub-styles -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::copy(int i, int j, int delflag) -{ - int tmp = atom->nextra_grow; - atom->nextra_grow = 0; - for (int k = 0; k < nstyles; k++) styles[k]->copy(i,j,delflag); - atom->nextra_grow = tmp; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::clear_bonus() -{ - for (int k = 0; k < nstyles; k++) styles[k]->clear_bonus(); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::force_clear(int n, size_t nbytes) -{ - for (int k = 0; k < nstyles; k++) - if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes); } /* ---------------------------------------------------------------------- */ @@ -261,11 +52,13 @@ int AtomVecHybridKokkos::pack_comm_kokkos(const int &/*n*/, const DAT::tdual_int error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); return 0; } + void AtomVecHybridKokkos::unpack_comm_kokkos(const int &/*n*/, const int &/*nfirst*/, const DAT::tdual_xfloat_2d &/*buf*/) { error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); } + int AtomVecHybridKokkos::pack_comm_self(const int &/*n*/, const DAT::tdual_int_2d &/*list*/, const int & /*iswap*/, const int /*nfirst*/, const int &/*pbc_flag*/, const int pbc[]) @@ -273,6 +66,7 @@ int AtomVecHybridKokkos::pack_comm_self(const int &/*n*/, const DAT::tdual_int_2 error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); return 0; } + int AtomVecHybridKokkos::pack_border_kokkos(int /*n*/, DAT::tdual_int_2d /*k_sendlist*/, DAT::tdual_xfloat_2d /*buf*/,int /*iswap*/, int /*pbc_flag*/, int * /*pbc*/, ExecutionSpace /*space*/) @@ -280,12 +74,14 @@ int AtomVecHybridKokkos::pack_border_kokkos(int /*n*/, DAT::tdual_int_2d /*k_sen error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); return 0; } + void AtomVecHybridKokkos::unpack_border_kokkos(const int &/*n*/, const int &/*nfirst*/, const DAT::tdual_xfloat_2d &/*buf*/, ExecutionSpace /*space*/) { error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); } + int AtomVecHybridKokkos::pack_exchange_kokkos(const int &/*nsend*/,DAT::tdual_xfloat_2d &/*buf*/, DAT::tdual_int_1d /*k_sendlist*/, DAT::tdual_int_1d /*k_copylist*/, @@ -295,6 +91,7 @@ int AtomVecHybridKokkos::pack_exchange_kokkos(const int &/*nsend*/,DAT::tdual_xf error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); return 0; } + int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d & /*k_buf*/, int /*nrecv*/, int /*nlocal*/, int /*dim*/, X_FLOAT /*lo*/, X_FLOAT /*hi*/, ExecutionSpace /*space*/) @@ -303,921 +100,25 @@ int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d & /*k_buf*/ return 0; } -/* ---------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - atomKK->sync(Host,X_MASK); - - int i,j,k,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - } - } - - // pack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_comm_hybrid(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - atomKK->sync(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); - - int i,j,k,m; - double dx,dy,dz,dvx,dvy,dvz; - int omega_flag = atom->omega_flag; - int angmom_flag = atom->angmom_flag; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - if (omega_flag) { - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - if (angmom_flag) { - buf[m++] = h_angmom(j,0); - buf[m++] = h_angmom(j,1); - buf[m++] = h_angmom(j,2); - } - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - if (omega_flag) { - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - if (angmom_flag) { - buf[m++] = h_angmom(j,0); - buf[m++] = h_angmom(j,1); - buf[m++] = h_angmom(j,2); - } - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (h_mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - if (omega_flag) { - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - if (angmom_flag) { - buf[m++] = h_angmom(j,0); - buf[m++] = h_angmom(j,1); - buf[m++] = h_angmom(j,2); - } - } - } - } - - // pack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_comm_hybrid(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,k,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK); - - // unpack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,k,m,last; - int omega_flag = atom->omega_flag; - int angmom_flag = atom->angmom_flag; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - if (omega_flag) { - h_omega(i,0) = buf[m++]; - h_omega(i,1) = buf[m++]; - h_omega(i,2) = buf[m++]; - } - if (angmom_flag) { - h_angmom(i,0) = buf[m++]; - h_angmom(i,1) = buf[m++]; - h_angmom(i,2) = buf[m++]; - } - } - - atomKK->modified(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); - - // unpack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf) -{ - atomKK->sync(Host,F_MASK); - - int i,k,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - - // pack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_reverse_hybrid(n,first,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) -{ - int i,j,k,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } - - atomKK->modified(Host,F_MASK); - - // unpack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->unpack_reverse_hybrid(n,list,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - - int i,j,k,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - } - } - - // pack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_border_hybrid(n,list,&buf[m]); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); - int i,j,k,m; - double dx,dy,dz,dvx,dvy,dvz; - int omega_flag = atom->omega_flag; - int angmom_flag = atom->angmom_flag; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - if (omega_flag) { - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - if (angmom_flag) { - buf[m++] = h_angmom(j,0); - buf[m++] = h_angmom(j,1); - buf[m++] = h_angmom(j,2); - } - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - if (omega_flag) { - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - if (angmom_flag) { - buf[m++] = h_angmom(j,0); - buf[m++] = h_angmom(j,1); - buf[m++] = h_angmom(j,2); - } - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - if (h_mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - if (omega_flag) { - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - if (angmom_flag) { - buf[m++] = h_angmom(j,0); - buf[m++] = h_angmom(j,1); - buf[m++] = h_angmom(j,2); - } - } - } - } - - // pack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_border_hybrid(n,list,&buf[m]); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf) -{ - int i,k,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag[i] = (tagint) ubuf(buf[m++]).i; - h_type[i] = (int) ubuf(buf[m++]).i; - h_mask[i] = (int) ubuf(buf[m++]).i; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - - // unpack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->unpack_border_hybrid(n,first,&buf[m]); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,k,m,last; - int omega_flag = atom->omega_flag; - int angmom_flag = atom->angmom_flag; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag[i] = (tagint) ubuf(buf[m++]).i; - h_type[i] = (int) ubuf(buf[m++]).i; - h_mask[i] = (int) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - if (omega_flag) { - h_omega(i,0) = buf[m++]; - h_omega(i,1) = buf[m++]; - h_omega(i,2) = buf[m++]; - } - if (angmom_flag) { - h_angmom(i,0) = buf[m++]; - h_angmom(i,1) = buf[m++]; - h_angmom(i,2) = buf[m++]; - } - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); - - // unpack sub-style contributions as contiguous chunks - - for (k = 0; k < nstyles; k++) - m += styles[k]->unpack_border_hybrid(n,first,&buf[m]); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- - pack data for atom I for sending to another proc - pack each sub-style one after the other -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_exchange(int i, double *buf) -{ - int k,m; - - int tmp = atom->nextra_grow; - atom->nextra_grow = 0; - - m = 0; - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_exchange(i,&buf[m]); - - atom->nextra_grow = tmp; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for single atom received from another proc - unpack each sub-style one after the other - grow() occurs here so arrays for all sub-styles are grown -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::unpack_exchange(double *buf) -{ - int k,m; - - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - int tmp = atom->nextra_grow; - atom->nextra_grow = 0; - - m = 0; - for (k = 0; k < nstyles; k++) { - m += styles[k]->unpack_exchange(&buf[m]); - atom->nlocal--; - } - - atom->nextra_grow = tmp; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::size_restart() -{ - int tmp = atom->nextra_restart; - atom->nextra_restart = 0; - - int n = 0; - for (int k = 0; k < nstyles; k++) - n += styles[k]->size_restart(); - - atom->nextra_restart = tmp; - - int nlocal = atom->nlocal; - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (int i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - pack each sub-style one after the other -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::pack_restart(int i, double *buf) -{ - int tmp = atom->nextra_restart; - atom->nextra_restart = 0; - - int m = 0; - for (int k = 0; k < nstyles; k++) - m += styles[k]->pack_restart(i,&buf[m]); - - atom->nextra_restart = tmp; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities - unpack each sub-style one after the other - grow() occurs here so arrays for all sub-styles are grown -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - int tmp = atom->nextra_store; - atom->nextra_store = 0; - - int m = 0; - for (int k = 0; k < nstyles; k++) { - m += styles[k]->unpack_restart(&buf[m]); - atom->nlocal--; - } - atom->nextra_store = tmp; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - create each sub-style one after the other - grow() occurs here so arrays for all sub-styles are grown -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - for (int k = 0; k < nstyles; k++) { - styles[k]->create_atom(itype,coord); - atom->nlocal--; - } - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - grow() occurs here so arrays for all sub-styles are grown -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); - - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); - h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - extract = values[1]; - if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - h_mask[nlocal] = 1; - - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - if (atom->omega_flag) { - h_omega(nlocal,0) = 0.0; - h_omega(nlocal,1) = 0.0; - h_omega(nlocal,2) = 0.0; - } - if (atom->angmom_flag) { - h_angmom(nlocal,0) = 0.0; - h_angmom(nlocal,1) = 0.0; - h_angmom(nlocal,2) = 0.0; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); - - // each sub-style parses sub-style specific values - - int m = 5; - for (int k = 0; k < nstyles; k++) - m += styles[k]->data_atom_hybrid(nlocal,values,m); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Velocities section of data file -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::data_vel(int m, const std::vector &values) -{ - atomKK->sync(Host,V_MASK); - - int ivalue = 1; - h_v(m,0) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_v(m,1) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_v(m,2) = utils::numeric(FLERR,values[ivalue++],true,lmp); - - atomKK->modified(Host,V_MASK); - - // each sub-style parses sub-style specific values - - for (int k = 0; k < nstyles; k++) - ivalue += styles[k]->data_vel_hybrid(m,values,ivalue); -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::pack_data(double **buf) -{ - atomKK->sync(Host,TAG_MASK|TYPE_MASK|X_MASK); - - int k,m; - - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag[i]).d; - buf[i][1] = ubuf(h_type[i]).d; - buf[i][2] = h_x(i,0); - buf[i][3] = h_x(i,1); - buf[i][4] = h_x(i,2); - - m = 5; - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_data_hybrid(i,&buf[i][m]); - - buf[i][m] = ubuf((h_image[i] & IMGMASK) - IMGMAX).d; - buf[i][m+1] = ubuf((h_image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; - buf[i][m+2] = ubuf((h_image[i] >> IMG2BITS) - IMGMAX).d; - } -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 h_image flags -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf) -{ - int k,m; - - for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {:.16e} {:.16e} {:.16e}", ubuf(buf[i][0]).i, ubuf(buf[i][1]).i, - buf[i][2], buf[i][3], buf[i][4]); - - m = 5; - for (k = 0; k < nstyles; k++) - m += styles[k]->write_data_hybrid(fp,&buf[i][m]); - - fmt::print(fp," {} {} {}\n", ubuf(buf[i][m]).i, ubuf(buf[i][m+1]).i, ubuf(buf[i][m+2]).i); - } -} - -/* ---------------------------------------------------------------------- - pack velocity info for data file -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::pack_vel(double **buf) -{ - atomKK->sync(Host,V_MASK); - - int k,m; - - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag[i]).d; - buf[i][1] = h_v(i,0); - buf[i][2] = h_v(i,1); - buf[i][3] = h_v(i,2); - - m = 4; - for (k = 0; k < nstyles; k++) - m += styles[k]->pack_vel_hybrid(i,&buf[i][m]); - } -} - -/* ---------------------------------------------------------------------- - write velocity info to data file -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::write_vel(FILE *fp, int n, double **buf) -{ - int k,m; - - for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {} {}", (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]); - - m = 4; - for (k = 0; k < nstyles; k++) - m += styles[k]->write_vel_hybrid(fp,&buf[i][m]); - - fprintf(fp,"\n"); - } -} - -/* ---------------------------------------------------------------------- - assign an index to named atom property and return index - returned value encodes which sub-style and index returned by sub-style - return -1 if name is unknown to any sub-styles -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::property_atom(const std::string &name) -{ - for (int k = 0; k < nstyles; k++) { - int index = styles[k]->property_atom(name); - if (index >= 0) return index*nstyles + k; - } - return -1; -} - -/* ---------------------------------------------------------------------- - pack per-atom data into buf for ComputePropertyAtom - index maps to data specific to this atom style -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::pack_property_atom(int multiindex, double *buf, int nvalues, int groupbit) -{ - int k = multiindex % nstyles; - int index = multiindex/nstyles; - styles[k]->pack_property_atom(index,buf,nvalues,groupbit); -} - -/* ---------------------------------------------------------------------- - allstyles = list of all atom styles in this LAMMPS executable -------------------------------------------------------------------------- */ - -void AtomVecHybridKokkos::build_styles() -{ - nallstyles = 0; -#define ATOM_CLASS -#define AtomStyle(key,Class) nallstyles++; -#include "style_atom.h" -#undef AtomStyle -#undef ATOM_CLASS - - allstyles = new char*[nallstyles]; - - nallstyles = 0; -#define ATOM_CLASS -#define AtomStyle(key,Class) \ - allstyles[nallstyles] = utils::strdup(#key); \ - nallstyles++; -#include "style_atom.h" // IWYU pragma: keep -#undef AtomStyle -#undef ATOM_CLASS -} - -/* ---------------------------------------------------------------------- - allstyles = list of all known atom styles -------------------------------------------------------------------------- */ - -int AtomVecHybridKokkos::known_style(char *str) -{ - for (int i = 0; i < nallstyles; i++) - if (strcmp(str,allstyles[i]) == 0) return 1; - return 0; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecHybridKokkos::memory_usage() -{ - double bytes = 0; - for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage(); - return bytes; -} +// TODO: move dynamic_cast into init /* ---------------------------------------------------------------------- */ void AtomVecHybridKokkos::sync(ExecutionSpace space, unsigned int h_mask) { - for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync(space,h_mask); + for (int k = 0; k < nstyles; k++) (dynamic_cast(styles[k]))->sync(space,h_mask); } /* ---------------------------------------------------------------------- */ void AtomVecHybridKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int h_mask) { - for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync_overlapping_device(space,h_mask); + for (int k = 0; k < nstyles; k++) (dynamic_cast(styles[k]))->sync_overlapping_device(space,h_mask); } /* ---------------------------------------------------------------------- */ void AtomVecHybridKokkos::modified(ExecutionSpace space, unsigned int h_mask) { - for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->modified(space,h_mask); + for (int k = 0; k < nstyles; k++) (dynamic_cast(styles[k]))->modified(space,h_mask); } diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index a815779336..150682ef46 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -22,11 +22,12 @@ AtomStyle(hybrid/kk,AtomVecHybridKokkos); #define LMP_ATOM_VEC_HYBRID_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_hybrid.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class AtomVecHybridKokkos : public AtomVecKokkos { +class AtomVecHybridKokkos : public AtomVecKokkos, public AtomVecHybrid { public: int nstyles; class AtomVec **styles; @@ -34,39 +35,6 @@ class AtomVecHybridKokkos : public AtomVecKokkos { AtomVecHybridKokkos(class LAMMPS *); ~AtomVecHybridKokkos() override; - void process_args(int, char **) override; - void init() override; - void grow(int) override; - void grow_pointers() override; - void copy(int, int, int) override; - void clear_bonus() override; - void force_clear(int, size_t) override; - int pack_comm(int, int *, double *, int, int *) override; - int pack_comm_vel(int, int *, double *, int, int *) override; - void unpack_comm(int, int, double *) override; - void unpack_comm_vel(int, int, double *) override; - int pack_reverse(int, int, double *) override; - void unpack_reverse(int, int *, double *) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override {return 0;} - void data_vel(int, const std::vector &) override; - void pack_data(double **) override; - void write_data(FILE *, int, double **) override; - void pack_vel(double **) override; - void write_vel(FILE *, int, double **) override; - int property_atom(const std::string &) override; - void pack_property_atom(int, double *, int, int) override; - double memory_usage() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -97,10 +65,6 @@ class AtomVecHybridKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; private: - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; double **omega,**angmom; DAT::t_tagint_1d d_tag; @@ -121,8 +85,6 @@ class AtomVecHybridKokkos : public AtomVecKokkos { DAT::t_v_array d_omega, d_angmom; HAT::t_v_array h_omega, h_angmom; - DAT::tdual_int_1d k_count; - int nallstyles; char **allstyles; @@ -130,8 +92,7 @@ class AtomVecHybridKokkos : public AtomVecKokkos { int known_style(char *); }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index 12b6a5e1af..cc02f1e617 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -32,22 +32,19 @@ AtomVecKokkos::AtomVecKokkos(LAMMPS *lmp) : AtomVec(lmp) no_comm_vel_flag = 0; no_border_vel_flag = 1; + + k_count = DAT::tdual_int_1d("atom::k_count",1); + atomKK = (AtomKokkos *) atom; + commKK = (CommKokkos *) comm; } -/* ---------------------------------------------------------------------- - roundup N so it is a multiple of DELTA - error if N exceeds 32-bit int, since will be used as arg to grow() - overload needed because Kokkos uses a smaller DELTA than in atom_vec.cpp - and an exponential instead of a linear growth -------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ -bigint AtomVecKokkos::roundup(bigint n) +AtomVecKokkos::~AtomVecKokkos() { - auto DELTA = LMP_KOKKOS_AV_DELTA; - if (n % DELTA) n = n/DELTA * DELTA + DELTA; - if (n > MAXSMALLINT) - error->one(FLERR,"Too many atoms created on one or more procs"); - return n; + // Kokkos already deallocated host memory + + ngrow = 0; } /* ---------------------------------------------------------------------- */ @@ -708,138 +705,6 @@ void AtomVecKokkos::unpack_comm_vel_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -int AtomVecKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (atom->mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecKokkos_PackReverse { typedef DeviceType device_type; @@ -977,84 +842,3 @@ void AtomVecKokkos::unpack_reverse_kokkos(const int &n, atomKK->modified(Device,F_MASK); } } - -/* ---------------------------------------------------------------------- */ - -int AtomVecKokkos::pack_reverse(int n, int first, double *buf) -{ - if (n > 0) - atomKK->sync(Host,F_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecKokkos::unpack_reverse(int n, int *list, double *buf) -{ - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } - - if (n > 0) - atomKK->modified(Host,F_MASK); -} - -/* ---------------------------------------------------------------------- - * unpack one line from Velocities section of data file - * ------------------------------------------------------------------------- */ - -void AtomVecKokkos::data_vel(int m, const std::vector &values) -{ - double **v = atom->v; - int ivalue = 1; - v[m][0] = utils::numeric(FLERR,values[ivalue++],true,lmp); - v[m][1] = utils::numeric(FLERR,values[ivalue++],true,lmp); - v[m][2] = utils::numeric(FLERR,values[ivalue++],true,lmp); - - atomKK->modified(Host,V_MASK); -} - -/* ---------------------------------------------------------------------- - * pack velocity info for data file - * ------------------------------------------------------------------------- */ - -void AtomVecKokkos::pack_vel(double **buf) -{ - double **v = atom->v; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - - atomKK->sync(Host,V_MASK|TAG_MASK); - - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(tag[i]).d; - buf[i][1] = v[i][0]; - buf[i][2] = v[i][1]; - buf[i][3] = v[i][2]; - } -} - -/* ---------------------------------------------------------------------- - * write velocity info to data file - * ------------------------------------------------------------------------- */ - -void AtomVecKokkos::write_vel(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e\n", - (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]); -} - diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index 0c8174ed9c..b7047ad38b 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -33,20 +33,10 @@ union d_ubuf { d_ubuf(int arg) : i(arg) {} }; -class AtomVecKokkos : public AtomVec { +class AtomVecKokkos : virtual public AtomVec { public: AtomVecKokkos(class LAMMPS *); - - bigint roundup(bigint) override; - int pack_comm(int, int *, double *, int, int *) override; - int pack_comm_vel(int, int *, double *, int, int *) override; - void unpack_comm(int, int, double *) override; - void unpack_comm_vel(int, int, double *) override; - int pack_reverse(int, int, double *) override; - void unpack_reverse(int, int *, double *) override; - void data_vel(int, const std::vector &) override; - void pack_vel(double **) override; - void write_vel(FILE *, int, double **) override; + ~AtomVecKokkos() override; virtual void sync(ExecutionSpace space, unsigned int mask) = 0; virtual void modified(ExecutionSpace space, unsigned int mask) = 0; @@ -130,7 +120,6 @@ class AtomVecKokkos : public AtomVec { int no_comm_vel_flag,no_border_vel_flag; protected: - HAT::t_x_array h_x; HAT::t_v_array h_v; HAT::t_f_array h_f; @@ -139,6 +128,8 @@ class AtomVecKokkos : public AtomVec { size_t buffer_size; void* buffer; + DAT::tdual_int_1d k_count; + #ifdef LMP_KOKKOS_GPU template Kokkos::Viewmolecule_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; } /* ---------------------------------------------------------------------- @@ -233,70 +217,6 @@ void AtomVecMolecularKokkos::grow_pointers() h_improper_atom4 = atomKK->k_improper_atom4.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::copy(int i, int j, int delflag) -{ - int k; - - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_molecule(j) = h_molecule(i); - - h_num_bond(j) = h_num_bond(i); - for (k = 0; k < h_num_bond(j); k++) { - h_bond_type(j,k) = h_bond_type(i,k); - h_bond_atom(j,k) = h_bond_atom(i,k); - } - - h_nspecial(j,0) = h_nspecial(i,0); - h_nspecial(j,1) = h_nspecial(i,1); - h_nspecial(j,2) = h_nspecial(i,2); - for (k = 0; k < h_nspecial(j,2); k++) - h_special(j,k) = h_special(i,k); - - h_num_angle(j) = h_num_angle(i); - for (k = 0; k < h_num_angle(j); k++) { - h_angle_type(j,k) = h_angle_type(i,k); - h_angle_atom1(j,k) = h_angle_atom1(i,k); - h_angle_atom2(j,k) = h_angle_atom2(i,k); - h_angle_atom3(j,k) = h_angle_atom3(i,k); - } - - h_num_dihedral(j) = h_num_dihedral(i); - for (k = 0; k < h_num_dihedral(j); k++) { - h_dihedral_type(j,k) = h_dihedral_type(i,k); - h_dihedral_atom1(j,k) = h_dihedral_atom1(i,k); - h_dihedral_atom2(j,k) = h_dihedral_atom2(i,k); - h_dihedral_atom3(j,k) = h_dihedral_atom3(i,k); - h_dihedral_atom4(j,k) = h_dihedral_atom4(i,k); - } - - h_num_improper(j) = h_num_improper(i); - for (k = 0; k < h_num_improper(j); k++) { - h_improper_type(j,k) = h_improper_type(i,k); - h_improper_atom1(j,k) = h_improper_atom1(i,k); - h_improper_atom2(j,k) = h_improper_atom2(i,k); - h_improper_atom3(j,k) = h_improper_atom3(i,k); - h_improper_atom4(j,k) = h_improper_atom4(i,k); - } - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -580,171 +500,6 @@ void AtomVecMolecularKokkos::unpack_comm_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -int AtomVecMolecularKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::pack_reverse(int n, int first, double *buf) -{ - if (n > 0) - atomKK->sync(Host,F_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::unpack_reverse(int n, int *list, double *buf) -{ - if (n > 0) - atomKK->modified(Host,F_MASK); - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecMolecularKokkos_PackBorder { typedef DeviceType device_type; @@ -846,149 +601,6 @@ int AtomVecMolecularKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendli /* ---------------------------------------------------------------------- */ -int AtomVecMolecularKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = ubuf(h_molecule(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_molecule(j); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecMolecularKokkos_UnpackBorder { typedef DeviceType device_type; @@ -1049,78 +661,6 @@ void AtomVecMolecularKokkos::unpack_border_kokkos(const int &n, const int &first /* ---------------------------------------------------------------------- */ -void AtomVecMolecularKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - while (last > nmax) grow(0); - - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|V_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - h_molecule(i) = (tagint) ubuf(buf[m++]).i; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecMolecularKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -1393,66 +933,6 @@ int AtomVecMolecularKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfl /* ---------------------------------------------------------------------- */ -int AtomVecMolecularKokkos::pack_exchange(int i, double *buf) -{ - int k; - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(h_bond_type(i,k)).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - buf[m++] = ubuf(h_num_angle(i)).d; - for (k = 0; k < h_num_angle(i); k++) { - buf[m++] = ubuf(h_angle_type(i,k)).d; - buf[m++] = ubuf(h_angle_atom1(i,k)).d; - buf[m++] = ubuf(h_angle_atom2(i,k)).d; - buf[m++] = ubuf(h_angle_atom3(i,k)).d; - } - buf[m++] = ubuf(h_num_dihedral(i)).d; - for (k = 0; k < h_num_dihedral(i); k++) { - buf[m++] = ubuf(h_dihedral_type(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom1(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom2(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom3(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom4(i,k)).d; - } - buf[m++] = ubuf(h_num_improper(i)).d; - for (k = 0; k < h_num_improper(i); k++) { - buf[m++] = ubuf(h_improper_type(i,k)).d; - buf[m++] = ubuf(h_improper_atom1(i,k)).d; - buf[m++] = ubuf(h_improper_atom2(i,k)).d; - buf[m++] = ubuf(h_improper_atom3(i,k)).d; - buf[m++] = ubuf(h_improper_atom4(i,k)).d; - } - buf[m++] = ubuf(h_nspecial(i,0)).d; - buf[m++] = ubuf(h_nspecial(i,1)).d; - buf[m++] = ubuf(h_nspecial(i,2)).d; - for (k = 0; k < h_nspecial(i,2); k++) - buf[m++] = ubuf(h_special(i,k)).d; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecMolecularKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -1619,444 +1099,6 @@ int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,i /* ---------------------------------------------------------------------- */ -int AtomVecMolecularKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - - int k; - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_angle(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_angle(nlocal); k++) { - h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_dihedral(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_dihedral(nlocal); k++) { - h_dihedral_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_dihedral_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_num_improper(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_improper(nlocal); k++) { - h_improper_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_improper_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - h_nspecial(nlocal,0) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,1) = (int) ubuf(buf[m++]).i; - h_nspecial(nlocal,2) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_nspecial(nlocal,2); k++) - h_special(nlocal,k) = (tagint) ubuf(buf[m++]).i; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 0; - for (i = 0; i < nlocal; i++) - n += 16 + 2*num_bond[i] + 4*num_angle[i] + - 5*num_dihedral[i] + 5*num_improper[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = ubuf(h_molecule(i)).d; - - buf[m++] = ubuf(h_num_bond(i)).d; - for (int k = 0; k < h_num_bond(i); k++) { - buf[m++] = ubuf(MAX(h_bond_type(i,k),-h_bond_type(i,k))).d; - buf[m++] = ubuf(h_bond_atom(i,k)).d; - } - - buf[m++] = ubuf(h_num_angle(i)).d; - for (int k = 0; k < h_num_angle(i); k++) { - buf[m++] = ubuf(MAX(h_angle_type(i,k),-h_angle_type(i,k))).d; - buf[m++] = ubuf(h_angle_atom1(i,k)).d; - buf[m++] = ubuf(h_angle_atom2(i,k)).d; - buf[m++] = ubuf(h_angle_atom3(i,k)).d; - } - - buf[m++] = ubuf(h_num_dihedral(i)).d; - for (int k = 0; k < h_num_dihedral(i); k++) { - buf[m++] = ubuf(MAX(h_dihedral_type(i,k),-h_dihedral_type(i,k))).d; - buf[m++] = ubuf(h_dihedral_atom1(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom2(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom3(i,k)).d; - buf[m++] = ubuf(h_dihedral_atom4(i,k)).d; - } - - buf[m++] = ubuf(h_num_improper(i)).d; - for (int k = 0; k < h_num_improper(i); k++) { - buf[m++] = ubuf(MAX(h_improper_type(i,k),-h_improper_type(i,k))).d; - buf[m++] = ubuf(h_improper_atom1(i,k)).d; - buf[m++] = ubuf(h_improper_atom2(i,k)).d; - buf[m++] = ubuf(h_improper_atom3(i,k)).d; - buf[m++] = ubuf(h_improper_atom4(i,k)).d; - } - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::unpack_restart(double *buf) -{ - int k; - - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | - ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i; - - h_num_bond(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_bond(nlocal); k++) { - h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_angle(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_angle(nlocal); k++) { - h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_dihedral(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_dihedral(nlocal); k++) { - h_dihedral_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_dihedral_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_dihedral_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_num_improper(nlocal) = (int) ubuf(buf[m++]).i; - for (k = 0; k < h_num_improper(nlocal); k++) { - h_improper_type(nlocal,k) = (int) ubuf(buf[m++]).i; - h_improper_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i; - h_improper_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i; - } - - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask(nlocal) = 1; - h_image(nlocal) = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_molecule(nlocal) = 0; - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_num_dihedral(nlocal) = 0; - h_num_improper(nlocal) = 0; - h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,ALL_MASK); - - h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); - h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); - h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); - extract = values[2]; - if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image(nlocal) = imagetmp; - - h_mask(nlocal) = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_num_dihedral(nlocal) = 0; - h_num_improper(nlocal) = 0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_molecule(nlocal) = utils::inumeric(FLERR,values[offset],true,lmp); - h_num_bond(nlocal) = 0; - h_num_angle(nlocal) = 0; - h_num_dihedral(nlocal) = 0; - h_num_improper(nlocal) = 0; - return 1; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag(i); - buf[i][1] = h_molecule(i); - buf[i][2] = h_type(i); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_molecule(i); - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecMolecularKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1], (int) buf[i][2], - buf[i][3],buf[i][4],buf[i][5], - (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," " TAGINT_FORMAT, (tagint) (buf[0])); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecMolecularKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax); - if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3); - if (atom->memcheck("special")) - bytes += memory->usage(special,nmax,atom->maxspecial); - - if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax); - if (atom->memcheck("bond_type")) - bytes += memory->usage(bond_type,nmax,atom->bond_per_atom); - if (atom->memcheck("bond_atom")) - bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom); - - if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax); - if (atom->memcheck("angle_type")) - bytes += memory->usage(angle_type,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom1")) - bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom2")) - bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom); - if (atom->memcheck("angle_atom3")) - bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom); - - if (atom->memcheck("num_dihedral")) bytes += memory->usage(num_dihedral,nmax); - if (atom->memcheck("dihedral_type")) - bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom1")) - bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom2")) - bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom3")) - bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom); - if (atom->memcheck("dihedral_atom4")) - bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom); - if (atom->memcheck("num_improper")) bytes += memory->usage(num_improper,nmax); - if (atom->memcheck("improper_type")) - bytes += memory->usage(improper_type,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom1")) - bytes += memory->usage(improper_atom1,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom2")) - bytes += memory->usage(improper_atom2,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom3")) - bytes += memory->usage(improper_atom3,nmax,atom->improper_per_atom); - if (atom->memcheck("improper_atom4")) - bytes += memory->usage(improper_atom4,nmax,atom->improper_per_atom); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecMolecularKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -2377,4 +1419,3 @@ void AtomVecMolecularKokkos::modified(ExecutionSpace space, unsigned int mask) } } } - diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 7f7cb82028..6c011823fe 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -24,41 +24,15 @@ AtomStyle(molecular/kk/host,AtomVecMolecularKokkos); #define LMP_ATOM_VEC_MOLECULAR_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_molecular.h" namespace LAMMPS_NS { -class AtomVecMolecularKokkos : public AtomVecKokkos { +class AtomVecMolecularKokkos : public AtomVecKokkos, public AtomVecMolecular { public: AtomVecMolecularKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_comm(int, int *, double *, int, int *) override; - int pack_comm_vel(int, int *, double *, int, int *) override; - void unpack_comm(int, int, double *) override; - void unpack_comm_vel(int, int, double *) override; - int pack_reverse(int, int, double *) override; - void unpack_reverse(int, int *, double *) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - void grow_pointers() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -89,28 +63,11 @@ class AtomVecMolecularKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: - - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; - tagint *molecule; - int **nspecial; tagint **special; - int *num_bond; - int **bond_type; tagint **bond_atom; - - int *num_angle; - int **angle_type; tagint **angle_atom1,**angle_atom2,**angle_atom3; - - int *num_dihedral; - int **dihedral_type; tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; - int *num_improper; - int **improper_type; tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; DAT::t_tagint_1d d_tag; @@ -167,13 +124,9 @@ class AtomVecMolecularKokkos : public AtomVecKokkos { HAT::t_int_2d h_improper_type; HAT::t_tagint_2d h_improper_atom1,h_improper_atom2, h_improper_atom3,h_improper_atom4; - - HAT::tdual_int_1d k_count; - }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 023b4ab6a7..b197e7c831 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -33,55 +33,12 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -AtomVecSphereKokkos::AtomVecSphereKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecSphereKokkos::AtomVecSphereKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecSphere(lmp) { - molecular = Atom::ATOMIC; - - comm_x_only = 1; - comm_f_only = 0; - size_forward = 3; - size_reverse = 6; - size_border = 8; - size_velocity = 6; - size_data_atom = 7; - size_data_vel = 7; - xcol_data = 5; - - atom->sphere_flag = 1; - atom->radius_flag = atom->rmass_flag = atom->omega_flag = - atom->torque_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; - no_border_vel_flag = 0; } -/* ---------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::init() -{ - AtomVec::init(); - - // set radvary if particle diameters are time-varying due to fix adapt - - radvary = 0; - comm_x_only = 1; - size_forward = 3; - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"adapt") == 0) { - FixAdapt *fix = (FixAdapt *) modify->fix[i]; - if (fix->diamflag) { - radvary = 1; - comm_x_only = 0; - size_forward = 5; - } - } - } -} - /* ---------------------------------------------------------------------- grow atom arrays n = 0 grows arrays by a chunk @@ -165,42 +122,6 @@ void AtomVecSphereKokkos::grow_pointers() h_torque = atomKK->k_torque.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::copy(int i, int j, int delflag) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | RADIUS_MASK | - RMASS_MASK | OMEGA_MASK); - - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - h_mask[j] = h_mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_radius[j] = h_radius[i]; - h_rmass[j] = h_rmass[i]; - h_omega(j,0) = h_omega(i,0); - h_omega(j,1) = h_omega(i,1); - h_omega(j,2) = h_omega(i,2); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | RADIUS_MASK | - RMASS_MASK | OMEGA_MASK); -} - /* ---------------------------------------------------------------------- */ template @@ -1035,397 +956,6 @@ void AtomVecSphereKokkos::unpack_comm_vel_kokkos( /* ---------------------------------------------------------------------- */ -int AtomVecSphereKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - if (radvary == 0) { - // Not sure if we need to call sync for X here - atomKK->sync(Host,X_MASK); - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - } - } - } else { - atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK); - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - } - } - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - if (radvary == 0) { - atomKK->sync(Host,X_MASK|V_MASK|OMEGA_MASK); - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } - } - } else { - atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK); - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } - } - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_comm_hybrid(int n, int *list, double *buf) -{ - if (radvary == 0) return 0; - - atomKK->sync(Host,RADIUS_MASK|RMASS_MASK); - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::unpack_comm(int n, int first, double *buf) -{ - if (radvary == 0) { - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - } - atomKK->modified(Host,X_MASK); - } else { - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_radius[i] = buf[m++]; - h_rmass[i] = buf[m++]; - } - atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - if (radvary == 0) { - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_omega(i,0) = buf[m++]; - h_omega(i,1) = buf[m++]; - h_omega(i,2) = buf[m++]; - } - atomKK->modified(Host,X_MASK|V_MASK|OMEGA_MASK); - } else { - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_radius[i] = buf[m++]; - h_rmass[i] = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_omega(i,0) = buf[m++]; - h_omega(i,1) = buf[m++]; - h_omega(i,2) = buf[m++]; - } - atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK); - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::unpack_comm_hybrid(int n, int first, double *buf) -{ - if (radvary == 0) return 0; - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - h_radius[i] = buf[m++]; - h_rmass[i] = buf[m++]; - } - atomKK->modified(Host,RADIUS_MASK|RMASS_MASK); - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_reverse(int n, int first, double *buf) -{ - if (n > 0) - atomKK->sync(Host,F_MASK|TORQUE_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - buf[m++] = h_torque(i,0); - buf[m++] = h_torque(i,1); - buf[m++] = h_torque(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_reverse_hybrid(int n, int first, double *buf) -{ - if (n > 0) - atomKK->sync(Host,TORQUE_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_torque(i,0); - buf[m++] = h_torque(i,1); - buf[m++] = h_torque(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::unpack_reverse(int n, int *list, double *buf) -{ - if (n > 0) { - atomKK->modified(Host,F_MASK|TORQUE_MASK); - } - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - h_torque(j,0) += buf[m++]; - h_torque(j,1) += buf[m++]; - h_torque(j,2) += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::unpack_reverse_hybrid(int n, int *list, double *buf) -{ - if (n > 0) { - atomKK->modified(Host,TORQUE_MASK); - } - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_torque(j,0) += buf[m++]; - h_torque(j,1) += buf[m++]; - h_torque(j,2) += buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSphereKokkos_PackBorder { typedef DeviceType device_type; @@ -1541,60 +1071,6 @@ int AtomVecSphereKokkos::pack_border_kokkos( /* ---------------------------------------------------------------------- */ -int AtomVecSphereKokkos::pack_border( - int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - atomKK->sync(Host,ALL_MASK); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSphereKokkos_PackBorderVel { typedef DeviceType device_type; @@ -1769,115 +1245,6 @@ int AtomVecSphereKokkos::pack_border_vel_kokkos( /* ---------------------------------------------------------------------- */ -int AtomVecSphereKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - atomKK->sync(Host,ALL_MASK); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag[j]).d; - buf[m++] = ubuf(h_type[j]).d; - buf[m++] = ubuf(h_mask[j]).d; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_omega(j,0); - buf[m++] = h_omega(j,1); - buf[m++] = h_omega(j,2); - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - atomKK->sync(Host,RADIUS_MASK|RMASS_MASK); - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - buf[m++] = h_radius[j]; - buf[m++] = h_rmass[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSphereKokkos_UnpackBorder { typedef DeviceType device_type; @@ -1945,34 +1312,6 @@ void AtomVecSphereKokkos::unpack_border_kokkos(const int &n, const int &first, RADIUS_MASK|RMASS_MASK); } -/* ---------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::unpack_border(int n, int first, double *buf) -{ - int m = 0; - const int last = first + n; - while (last > nmax) grow(0); - - for (int i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag[i] = (tagint) ubuf(buf[m++]).i; - h_type[i] = (int) ubuf(buf[m++]).i; - h_mask[i] = (int) ubuf(buf[m++]).i; - h_radius[i] = buf[m++]; - h_rmass[i] = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|RADIUS_MASK|RMASS_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - - /* ---------------------------------------------------------------------- */ template @@ -2058,53 +1397,6 @@ void AtomVecSphereKokkos::unpack_border_vel_kokkos( /* ---------------------------------------------------------------------- */ -void AtomVecSphereKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int m = 0; - const int last = first + n; - while (last > nmax) grow(0); - - for (int i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag[i] = (tagint) ubuf(buf[m++]).i; - h_type[i] = (int) ubuf(buf[m++]).i; - h_mask[i] = (int) ubuf(buf[m++]).i; - h_radius[i] = buf[m++]; - h_rmass[i] = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_omega(i,0) = buf[m++]; - h_omega(i,1) = buf[m++]; - h_omega(i,2) = buf[m++]; - } - - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK); - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - h_radius[i] = buf[m++]; - h_rmass[i] = buf[m++]; - } - atomKK->modified(Host,RADIUS_MASK|RMASS_MASK); - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSphereKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -2233,44 +1525,6 @@ int AtomVecSphereKokkos::pack_exchange_kokkos( return nsend*16; } -/* ---------------------------------------------------------------------- - pack data for atom I for sending to another proc - xyz must be 1st 3 values, so comm::exchange() can test on them -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_exchange(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK| RADIUS_MASK | RMASS_MASK | - OMEGA_MASK); - - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag[i]).d; - buf[m++] = ubuf(h_type[i]).d; - buf[m++] = ubuf(h_mask[i]).d; - buf[m++] = ubuf(h_image[i]).d; - - buf[m++] = h_radius[i]; - buf[m++] = h_rmass[i]; - buf[m++] = h_omega(i,0); - buf[m++] = h_omega(i,1); - buf[m++] = h_omega(i,2); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - /* ---------------------------------------------------------------------- */ template @@ -2366,437 +1620,6 @@ int AtomVecSphereKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int /* ---------------------------------------------------------------------- */ -int AtomVecSphereKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag[nlocal] = (tagint) ubuf(buf[m++]).i; - h_type[nlocal] = (int) ubuf(buf[m++]).i; - h_mask[nlocal] = (int) ubuf(buf[m++]).i; - h_image[nlocal] = (imageint) ubuf(buf[m++]).i; - - h_radius[nlocal] = buf[m++]; - h_rmass[nlocal] = buf[m++]; - h_omega(nlocal,0) = buf[m++]; - h_omega(nlocal,1) = buf[m++]; - h_omega(nlocal,2) = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | RADIUS_MASK | RMASS_MASK | - OMEGA_MASK); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 16 * nlocal; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | V_MASK | - RADIUS_MASK | RMASS_MASK | OMEGA_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag[i]).d; - buf[m++] = ubuf(h_type[i]).d; - buf[m++] = ubuf(h_mask[i]).d; - buf[m++] = ubuf(h_image[i]).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = h_radius[i]; - buf[m++] = h_rmass[i]; - buf[m++] = h_omega(i,0); - buf[m++] = h_omega(i,1); - buf[m++] = h_omega(i,2); - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag[nlocal] = (tagint) ubuf(buf[m++]).i; - h_type[nlocal] = (int) ubuf(buf[m++]).i; - h_mask[nlocal] = (int) ubuf(buf[m++]).i; - h_image[nlocal] = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_radius[nlocal] = buf[m++]; - h_rmass[nlocal] = buf[m++]; - h_omega(nlocal,0) = buf[m++]; - h_omega(nlocal,1) = buf[m++]; - h_omega(nlocal,2) = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atomKK->modified(Host,X_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | V_MASK | - RADIUS_MASK | RMASS_MASK | OMEGA_MASK); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - } - - h_tag[nlocal] = 0; - h_type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_radius[nlocal] = 0.5; - h_rmass[nlocal] = 4.0*MY_PI/3.0 * h_radius[nlocal]*h_radius[nlocal]*h_radius[nlocal]; - h_omega(nlocal,0) = 0.0; - h_omega(nlocal,1) = 0.0; - h_omega(nlocal,2) = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); - type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - extract = values[1]; - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); - if (radius[nlocal] < 0.0) - error->one(FLERR,"Invalid radius in Atoms section of data file"); - - double density = utils::numeric(FLERR,values[3],true,lmp); - if (density <= 0.0) - error->one(FLERR,"Invalid density in Atoms section of data file"); - - if (radius[nlocal] == 0.0) rmass[nlocal] = density; - else - rmass[nlocal] = 4.0*MY_PI/3.0 * - radius[nlocal]*radius[nlocal]*radius[nlocal] * density; - - x[nlocal][0] = coord[0]; - x[nlocal][1] = coord[1]; - x[nlocal][2] = coord[2]; - - image[nlocal] = imagetmp; - - mask[nlocal] = 1; - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - omega[nlocal][0] = 0.0; - omega[nlocal][1] = 0.0; - omega[nlocal][2] = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - radius[nlocal] = 0.5 * utils::numeric(FLERR,values[offset],true,lmp); - if (radius[nlocal] < 0.0) - error->one(FLERR,"Invalid radius in Atoms section of data file"); - - double density = utils::numeric(FLERR,values[offset+1],true,lmp); - if (density <= 0.0) - error->one(FLERR,"Invalid density in Atoms section of data file"); - - if (radius[nlocal] == 0.0) rmass[nlocal] = density; - else - rmass[nlocal] = 4.0*MY_PI/3.0 * - radius[nlocal]*radius[nlocal]*radius[nlocal] * density; - - - atomKK->modified(Host,RADIUS_MASK|RMASS_MASK); - - return 2; -} - -/* ---------------------------------------------------------------------- - unpack one line from Velocities section of data file -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::data_vel(int m, const std::vector &values) -{ - int ivalue = 1; - atomKK->sync(Host,V_MASK|OMEGA_MASK); - h_v(m,0) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_v(m,1) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_v(m,2) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_omega(m,0) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_omega(m,1) = utils::numeric(FLERR,values[ivalue++],true,lmp); - h_omega(m,2) = utils::numeric(FLERR,values[ivalue++],true,lmp); - atomKK->modified(Host,V_MASK|OMEGA_MASK); -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Velocities section of data file -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::data_vel_hybrid(int m, const std::vector &values, - int offset) -{ - atomKK->sync(Host,OMEGA_MASK); - omega[m][0] = utils::numeric(FLERR,values[offset],true,lmp); - omega[m][1] = utils::numeric(FLERR,values[offset+1],true,lmp); - omega[m][2] = utils::numeric(FLERR,values[offset+2],true,lmp); - atomKK->modified(Host,OMEGA_MASK); - return 3; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::pack_data(double **buf) -{ - atomKK->sync(Host,TAG_MASK|TYPE_MASK|RADIUS_MASK|RMASS_MASK|X_MASK|IMAGE_MASK); - - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag[i]).d; - buf[i][1] = ubuf(h_type[i]).d; - buf[i][2] = 2.0*h_radius[i]; - if (h_radius[i] == 0.0) buf[i][3] = h_rmass[i]; - else - buf[i][3] = h_rmass[i] / (4.0*MY_PI/3.0 * h_radius[i]*h_radius[i]*h_radius[i]); - buf[i][4] = h_x(i,0); - buf[i][5] = h_x(i,1); - buf[i][6] = h_x(i,2); - buf[i][7] = ubuf((h_image[i] & IMGMASK) - IMGMAX).d; - buf[i][8] = ubuf((h_image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; - buf[i][9] = ubuf((h_image[i] >> IMG2BITS) - IMGMAX).d; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_data_hybrid(int i, double *buf) -{ - atomKK->sync(Host,RADIUS_MASK|RMASS_MASK); - - buf[0] = 2.0*h_radius[i]; - if (h_radius[i] == 0.0) buf[1] = h_rmass[i]; - else buf[1] = h_rmass[i] / (4.0*MY_PI/3.0 * h_radius[i]*h_radius[i]*h_radius[i]); - return 2; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT - " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, - buf[i][2],buf[i][3], - buf[i][4],buf[i][5],buf[i][6], - (int) ubuf(buf[i][7]).i,(int) ubuf(buf[i][8]).i, - (int) ubuf(buf[i][9]).i); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e %-1.16e",buf[0],buf[1]); - return 2; -} - -/* ---------------------------------------------------------------------- - pack velocity info for data file -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::pack_vel(double **buf) -{ - atomKK->sync(Host,TAG_MASK|V_MASK|OMEGA_MASK); - - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag[i]).d; - buf[i][1] = h_v(i,0); - buf[i][2] = h_v(i,1); - buf[i][3] = h_v(i,2); - buf[i][4] = h_omega(i,0); - buf[i][5] = h_omega(i,1); - buf[i][6] = h_omega(i,2); - } -} - -/* ---------------------------------------------------------------------- - pack hybrid velocity info for data file -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::pack_vel_hybrid(int i, double *buf) -{ - atomKK->sync(Host,OMEGA_MASK); - - buf[0] = h_omega(i,0); - buf[1] = h_omega(i,1); - buf[2] = h_omega(i,2); - return 3; -} - -/* ---------------------------------------------------------------------- - write velocity info to data file -------------------------------------------------------------------------- */ - -void AtomVecSphereKokkos::write_vel(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT - " %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", - (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3], - buf[i][4],buf[i][5],buf[i][6]); -} - -/* ---------------------------------------------------------------------- - write hybrid velocity info to data file -------------------------------------------------------------------------- */ - -int AtomVecSphereKokkos::write_vel_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]); - return 3; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecSphereKokkos::memory_usage() -{ - double bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); - - if (atom->memcheck("radius")) bytes += memory->usage(radius,nmax); - if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax); - if (atom->memcheck("omega")) bytes += memory->usage(omega,nmax,3); - if (atom->memcheck("torque")) - bytes += memory->usage(torque,nmax*comm->nthreads,3); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecSphereKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index de3cd17065..0783fd874e 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -24,53 +24,17 @@ AtomStyle(sphere/kk/host,AtomVecSphereKokkos); #define LMP_ATOM_VEC_SPHERE_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_sphere.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class AtomVecSphereKokkos : public AtomVecKokkos { +class AtomVecSphereKokkos : public AtomVecKokkos, public AtomVecSphere { public: AtomVecSphereKokkos(class LAMMPS *); - void init() override; void grow(int) override; void grow_pointers() override; - void copy(int, int, int) override; - int pack_comm(int, int *, double *, int, int *) override; - int pack_comm_vel(int, int *, double *, int, int *) override; - int pack_comm_hybrid(int, int *, double *) override; - void unpack_comm(int, int, double *) override; - void unpack_comm_vel(int, int, double *) override; - int unpack_comm_hybrid(int, int, double *) override; - int pack_reverse(int, int, double *) override; - int pack_reverse_hybrid(int, int, double *) override; - void unpack_reverse(int, int *, double *) override; - int unpack_reverse_hybrid(int, int *, double *) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void data_vel(int, const std::vector &) override; - int data_vel_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - void pack_vel(double **) override; - int pack_vel_hybrid(int, double *) override; - void write_vel(FILE *, int, double **) override; - int write_vel_hybrid(FILE *, double *) override; - double memory_usage() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -113,13 +77,7 @@ class AtomVecSphereKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; private: - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; - double *radius,*rmass; - double **omega,**torque; - int radvary; + double **torque; DAT::t_tagint_1d d_tag; HAT::t_tagint_1d h_tag; @@ -139,12 +97,9 @@ class AtomVecSphereKokkos : public AtomVecKokkos { HAT::t_v_array h_omega; DAT::t_f_array d_torque; HAT::t_f_array h_torque; - - DAT::tdual_int_1d k_count; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index cc54fefa80..655f2ec8c1 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -41,26 +41,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -AtomVecSpinKokkos::AtomVecSpinKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +AtomVecSpinKokkos::AtomVecSpinKokkos(LAMMPS *lmp) : AtomVec(lmp), +AtomVecKokkos(lmp), AtomVecSpin(lmp) { - molecular = 0; - mass_type = 1; - forceclearflag = 1; - comm_x_only = comm_f_only = 0; - size_forward = 7; - size_reverse = 9; - size_border = 10; - size_velocity = 3; - size_data_atom = 9; - size_data_vel = 4; - xcol_data = 4; - - atom->sp_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; } /* ---------------------------------------------------------------------- @@ -147,33 +131,6 @@ void AtomVecSpinKokkos::grow_pointers() h_fm_long = atomKK->k_fm_long.h_view; } -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::copy(int i, int j, int delflag) -{ - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_sp(j,0) = h_sp(i,0); - h_sp(j,1) = h_sp(i,1); - h_sp(j,2) = h_sp(i,2); - h_sp(j,3) = h_sp(i,3); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - /* ---------------------------------------------------------------------- */ template @@ -347,167 +304,6 @@ int AtomVecSpinKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, D /* ---------------------------------------------------------------------- */ -int AtomVecSpinKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSpinKokkos_UnpackBorder { typedef DeviceType device_type; @@ -568,87 +364,6 @@ void AtomVecSpinKokkos::unpack_border_kokkos(const int &n, const int &first, /* ---------------------------------------------------------------------- */ -void AtomVecSpinKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - - for (i = first; i < last; i++) { - if (i == nmax) { - grow(0); - } - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_sp(i,0) = buf[m++]; - h_sp(i,1) = buf[m++]; - h_sp(i,2) = buf[m++]; - h_sp(i,3) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_sp(i,0) = buf[m++]; - h_sp(i,1) = buf[m++]; - h_sp(i,2) = buf[m++]; - h_sp(i,3) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_sp(i,0) = buf[m++]; - h_sp(i,1) = buf[m++]; - h_sp(i,2) = buf[m++]; - h_sp(i,3) = buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSpinKokkos_PackExchangeFunctor { typedef DeviceType device_type; @@ -771,34 +486,6 @@ int AtomVecSpinKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2 /* ---------------------------------------------------------------------- */ -int AtomVecSpinKokkos::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_sp(i,0); - buf[m++] = h_sp(i,1); - buf[m++] = h_sp(i,2); - buf[m++] = h_sp(i,3); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - template struct AtomVecSpinKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; @@ -886,321 +573,6 @@ int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr /* ---------------------------------------------------------------------- */ -int AtomVecSpinKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | SP_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_sp(nlocal,0) = buf[m++]; - h_sp(nlocal,1) = buf[m++]; - h_sp(nlocal,2) = buf[m++]; - h_sp(nlocal,3) = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 15 * nlocal; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | SP_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = h_sp(i,0); - buf[m++] = h_sp(i,1); - buf[m++] = h_sp(i,2); - buf[m++] = h_sp(i,3); - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | SP_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_sp(nlocal,0) = buf[m++]; - h_sp(nlocal,1) = buf[m++]; - h_sp(nlocal,2) = buf[m++]; - h_sp(nlocal,3) = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->sync(Host,ALL_MASK); - atomKK->modified(Host,ALL_MASK); - - h_tag[nlocal] = 0; - h_type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_sp(nlocal,0) = 0.0; - h_sp(nlocal,1) = 0.0; - h_sp(nlocal,2) = 0.0; - h_sp(nlocal,3) = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::data_atom(double *coord, imageint imagetmp, - const std::vector &values, std::string &extract) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); - h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - extract = values[1]; - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_sp(nlocal,3) = utils::numeric(FLERR,values[2],true,lmp); - h_sp(nlocal,0) = utils::numeric(FLERR,values[6],true,lmp); - h_sp(nlocal,1) = utils::numeric(FLERR,values[7],true,lmp); - h_sp(nlocal,2) = utils::numeric(FLERR,values[8],true,lmp); - double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); - h_sp(nlocal,0) *= inorm; - h_sp(nlocal,1) *= inorm; - h_sp(nlocal,2) *= inorm; - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::data_atom_hybrid(int nlocal, const std::vector &values, - int offset) -{ - h_sp(nlocal,3) = utils::numeric(FLERR,values[offset],true,lmp); - h_sp(nlocal,0) = utils::numeric(FLERR,values[offset+1],true,lmp); - h_sp(nlocal,1) = utils::numeric(FLERR,values[offset+2],true,lmp); - h_sp(nlocal,2) = utils::numeric(FLERR,values[offset+3],true,lmp); - double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); - sp[nlocal][0] *= inorm; - sp[nlocal][1] *= inorm; - sp[nlocal][2] *= inorm; - - return 4; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag[i]; - buf[i][1] = h_type[i]; - buf[i][2] = h_sp(i,0); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][2] = h_sp(i,1); - buf[i][2] = h_sp(i,2); - buf[i][2] = h_sp(i,3); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_sp(i,3); - buf[1] = h_sp(i,0); - buf[2] = h_sp(i,1); - buf[3] = h_sp(i,2); - return 4; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4], - buf[i][5],(int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); - return 4; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -double AtomVecSpinKokkos::memory_usage() -{ - bigint bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); - if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); - if (atom->memcheck("fm_long")) bytes += memory->usage(fm_long,nmax*comm->nthreads,3); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - void AtomVecSpinKokkos::sync(ExecutionSpace space, unsigned int mask) { if (space == Device) { @@ -1303,14 +675,3 @@ void AtomVecSpinKokkos::sync_overlapping_device(ExecutionSpace space, unsigned i perform_async_copy(atomKK->k_fm_long,space); } } - -/* ---------------------------------------------------------------------- - clear all forces (mech and mag) -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::force_clear(int n, size_t nbytes) -{ - memset(&f[n][0],0,3*nbytes); - memset(&fm[n][0],0,3*nbytes); - memset(&fm_long[n][0],0,3*nbytes); -} diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 36895ef632..68834d4ef2 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -24,39 +24,15 @@ AtomStyle(spin/kk/host,AtomVecSpinKokkos); #define LMP_ATOM_VEC_SPIN_KOKKOS_H #include "atom_vec_kokkos.h" +#include "atom_vec_spin.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class AtomVecSpinKokkos : public AtomVecKokkos { +class AtomVecSpinKokkos : public AtomVecKokkos, public AtomVecSpin { public: AtomVecSpinKokkos(class LAMMPS *); void grow(int) override; - void copy(int, int, int) override; - int pack_border(int, int *, double *, int, int *) override; - int pack_border_vel(int, int *, double *, int, int *) override; - int pack_border_hybrid(int, int *, double *) override; - void unpack_border(int, int, double *) override; - void unpack_border_vel(int, int, double *) override; - int unpack_border_hybrid(int, int, double *) override; - int pack_exchange(int, double *) override; - int unpack_exchange(double *) override; - int size_restart() override; - int pack_restart(int, double *) override; - int unpack_restart(double *) override; - void create_atom(int, double *) override; - void data_atom(double *, imageint, const std::vector &, std::string &) override; - int data_atom_hybrid(int, const std::vector &, int) override; - void pack_data(double **) override; - int pack_data_hybrid(int, double *) override; - void write_data(FILE *, int, double **) override; - int write_data_hybrid(FILE *, double *) override; - double memory_usage() override; - - // clear magnetic and mechanic forces - - void force_clear(int, size_t) override; - void grow_pointers() override; // input lists to be checked int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, @@ -79,17 +55,6 @@ class AtomVecSpinKokkos : public AtomVecKokkos { void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; // lattice quantities - - // spin quantities - double **sp; // sp[i][0-2] direction of the spin i - // sp[i][3] atomic magnetic moment of the spin i - double **fm; // fm[i][0-2] direction of magnetic precession - double **fm_long; // storage of long-range spin prec. components - DAT::t_tagint_1d d_tag; HAT::t_tagint_1d h_tag; @@ -110,12 +75,9 @@ class AtomVecSpinKokkos : public AtomVecKokkos { HAT::t_sp_array h_sp; HAT::t_fm_array h_fm; HAT::t_fm_long_array h_fm_long; - - DAT::tdual_int_1d k_count; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 2b603da635..6fad33a918 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -146,7 +146,9 @@ void CommKokkos::init() if (!comm_f_only) // not all Kokkos atom_vec styles have reverse pack/unpack routines yet reverse_comm_classic = true; - if (ghost_velocity && ((AtomVecKokkos*)atom->avec)->no_comm_vel_flag) // not all Kokkos atom_vec styles have comm vel pack/unpack routines yet + atomKK->avecKK = dynamic_cast(atom->avec); + + if (ghost_velocity && atomKK->avecKK->no_comm_vel_flag) // not all Kokkos atom_vec styles have comm vel pack/unpack routines yet forward_comm_classic = true; } @@ -186,7 +188,6 @@ void CommKokkos::forward_comm_device(int) { int n; MPI_Request request; - AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; double *buf; // exchange data with another proc @@ -200,7 +201,7 @@ void CommKokkos::forward_comm_device(int) k_swap.sync(); k_swap2.sync(); k_pbc.sync(); - n = avec->pack_comm_self_fused(totalsend,k_sendlist,k_sendnum_scan, + n = atomKK->avecKK->pack_comm_self_fused(totalsend,k_sendlist,k_sendnum_scan, k_firstrecv,k_pbc_flag,k_pbc,k_g2l); } else { @@ -213,7 +214,7 @@ void CommKokkos::forward_comm_device(int) MPI_Irecv(buf,size_forward_recv[iswap],MPI_DOUBLE, recvproc[iswap],0,world,&request); } - n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist, + n = atomKK->avecKK->pack_comm_kokkos(sendnum[iswap],k_sendlist, iswap,k_buf_send,pbc_flag[iswap],pbc[iswap]); DeviceType().fence(); if (n) { @@ -232,7 +233,7 @@ void CommKokkos::forward_comm_device(int) size_forward_recv[iswap],MPI_DOUBLE, recvproc[iswap],0,world,&request); } - n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap, + n = atomKK->avecKK->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap, k_buf_send,pbc_flag[iswap],pbc[iswap]); DeviceType().fence(); if (n) { @@ -240,34 +241,34 @@ void CommKokkos::forward_comm_device(int) MPI_DOUBLE,sendproc[iswap],0,world); } if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE); - avec->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv); + atomKK->avecKK->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv); DeviceType().fence(); } else { if (size_forward_recv[iswap]) MPI_Irecv(k_buf_recv.view().data(), size_forward_recv[iswap],MPI_DOUBLE, recvproc[iswap],0,world,&request); - n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,iswap, + n = atomKK->avecKK->pack_comm_kokkos(sendnum[iswap],k_sendlist,iswap, k_buf_send,pbc_flag[iswap],pbc[iswap]); DeviceType().fence(); if (n) MPI_Send(k_buf_send.view().data(),n, MPI_DOUBLE,sendproc[iswap],0,world); if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE); - avec->unpack_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv); + atomKK->avecKK->unpack_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv); DeviceType().fence(); } } else { if (!ghost_velocity) { if (sendnum[iswap]) - n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap, + n = atomKK->avecKK->pack_comm_self(sendnum[iswap],k_sendlist,iswap, firstrecv[iswap],pbc_flag[iswap],pbc[iswap]); DeviceType().fence(); } else { - n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap, + n = atomKK->avecKK->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap, k_buf_send,pbc_flag[iswap],pbc[iswap]); DeviceType().fence(); - avec->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send); + atomKK->avecKK->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send); DeviceType().fence(); } } @@ -310,7 +311,6 @@ void CommKokkos::reverse_comm_device() { int n; MPI_Request request; - AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; double *buf; // exchange data with another proc @@ -343,19 +343,19 @@ void CommKokkos::reverse_comm_device() MPI_Irecv(k_buf_recv.view().data(), size_reverse_recv[iswap],MPI_DOUBLE, sendproc[iswap],0,world,&request); - n = avec->pack_reverse_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send); + n = atomKK->avecKK->pack_reverse_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send); DeviceType().fence(); if (n) MPI_Send(k_buf_send.view().data(),n, MPI_DOUBLE,recvproc[iswap],0,world); if (size_reverse_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE); } - avec->unpack_reverse_kokkos(sendnum[iswap],k_sendlist,iswap, + atomKK->avecKK->unpack_reverse_kokkos(sendnum[iswap],k_sendlist,iswap, k_buf_recv); DeviceType().fence(); } else { if (sendnum[iswap]) - n = avec->unpack_reverse_self(sendnum[iswap],k_sendlist,iswap, + n = atomKK->avecKK->unpack_reverse_self(sendnum[iswap],k_sendlist,iswap, firstrecv[iswap]); } } @@ -717,7 +717,6 @@ void CommKokkos::exchange_device() double **x; double *sublo,*subhi; MPI_Request request; - AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; // clear global->local map for owned and ghost atoms // b/c atoms migrate to new procs in exchange() and @@ -800,7 +799,7 @@ void CommKokkos::exchange_device() nsend = k_count.h_view(); if (nsend > maxsend) grow_send_kokkos(nsend,1); nsend = - avec->pack_exchange_kokkos(k_count.h_view(),k_buf_send, + atomKK->avecKK->pack_exchange_kokkos(k_count.h_view(),k_buf_send, k_exchange_sendlist,k_exchange_copylist, ExecutionSpaceFromDevice::space, dim,lo,hi); @@ -809,8 +808,8 @@ void CommKokkos::exchange_device() while (i < nlocal) { if (x[i][dim] < lo || x[i][dim] >= hi) { if (nsend > maxsend) grow_send_kokkos(nsend,1); - nsend += avec->pack_exchange(i,&buf_send[nsend]); - avec->copy(nlocal-1,i,1); + nsend += atomKK->avecKK->pack_exchange(i,&buf_send[nsend]); + atomKK->avecKK->copy(nlocal-1,i,1); nlocal--; } else i++; } @@ -825,7 +824,7 @@ void CommKokkos::exchange_device() if (procgrid[dim] == 1) { nrecv = nsend; if (nrecv) { - atom->nlocal=avec-> + atom->nlocal=atomKK->avecKK-> unpack_exchange_kokkos(k_buf_send,nrecv,atom->nlocal,dim,lo,hi, ExecutionSpaceFromDevice::space); DeviceType().fence(); @@ -858,7 +857,7 @@ void CommKokkos::exchange_device() } if (nrecv) { - atom->nlocal = avec-> + atom->nlocal = atomKK->avecKK-> unpack_exchange_kokkos(k_buf_recv,nrecv,atom->nlocal,dim,lo,hi, ExecutionSpaceFromDevice::space); DeviceType().fence(); @@ -896,7 +895,7 @@ void CommKokkos::borders() static int print = 1; if (mode != Comm::SINGLE || bordergroup || - (ghost_velocity && ((AtomVecKokkos*)atom->avec)->no_border_vel_flag)) { + (ghost_velocity && atomKK->avecKK->no_border_vel_flag)) { if (print && comm->me==0) { error->warning(FLERR,"Required border comm not yet implemented in Kokkos communication, " "switching to classic exchange/border communication"); @@ -982,7 +981,6 @@ void CommKokkos::borders_device() { double **x; double *mlo,*mhi; MPI_Request request; - AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; ExecutionSpace exec_space = ExecutionSpaceFromDevice::space; atomKK->sync(exec_space,ALL_MASK); @@ -1122,13 +1120,13 @@ void CommKokkos::borders_device() { if (nsend*size_border > maxsend) grow_send_kokkos(nsend*size_border,0); if (ghost_velocity) { - n = avec-> + n = atomKK->avecKK-> pack_border_vel_kokkos(nsend,k_sendlist,k_buf_send,iswap, pbc_flag[iswap],pbc[iswap],exec_space); DeviceType().fence(); } else { - n = avec-> + n = atomKK->avecKK-> pack_border_kokkos(nsend,k_sendlist,k_buf_send,iswap, pbc_flag[iswap],pbc[iswap],exec_space); DeviceType().fence(); @@ -1157,21 +1155,21 @@ void CommKokkos::borders_device() { if (ghost_velocity) { if (sendproc[iswap] != me) { - avec->unpack_border_vel_kokkos(nrecv,atom->nlocal+atom->nghost, + atomKK->avecKK->unpack_border_vel_kokkos(nrecv,atom->nlocal+atom->nghost, k_buf_recv,exec_space); DeviceType().fence(); } else { - avec->unpack_border_vel_kokkos(nrecv,atom->nlocal+atom->nghost, + atomKK->avecKK->unpack_border_vel_kokkos(nrecv,atom->nlocal+atom->nghost, k_buf_send,exec_space); DeviceType().fence(); } } else { if (sendproc[iswap] != me) { - avec->unpack_border_kokkos(nrecv,atom->nlocal+atom->nghost, + atomKK->avecKK->unpack_border_kokkos(nrecv,atom->nlocal+atom->nghost, k_buf_recv,exec_space); DeviceType().fence(); } else { - avec->unpack_border_kokkos(nrecv,atom->nlocal+atom->nghost, + atomKK->avecKK->unpack_border_kokkos(nrecv,atom->nlocal+atom->nghost, k_buf_send,exec_space); DeviceType().fence(); } @@ -1299,7 +1297,7 @@ void CommKokkos::grow_recv(int n) void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) { maxsend = static_cast (BUFFACTOR * n); - int maxsend_border = (maxsend+BUFEXTRA+5)/atom->avec->size_border + 2; + int maxsend_border = (maxsend+BUFEXTRA+5)/atomKK->avecKK->size_border + 2; if (flag) { if (space == Device) k_buf_send.modify(); @@ -1308,9 +1306,9 @@ void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) if (ghost_velocity) k_buf_send.resize(maxsend_border, - atom->avec->size_border + atom->avec->size_velocity); + atomKK->avecKK->size_border + atomKK->avecKK->size_velocity); else - k_buf_send.resize(maxsend_border,atom->avec->size_border); + k_buf_send.resize(maxsend_border,atomKK->avecKK->size_border); buf_send = k_buf_send.view().data(); } else { @@ -1318,10 +1316,10 @@ void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) k_buf_send = DAT:: tdual_xfloat_2d("comm:k_buf_send", maxsend_border, - atom->avec->size_border + atom->avec->size_velocity); + atomKK->avecKK->size_border + atomKK->avecKK->size_velocity); else k_buf_send = DAT:: - tdual_xfloat_2d("comm:k_buf_send",maxsend_border,atom->avec->size_border); + tdual_xfloat_2d("comm:k_buf_send",maxsend_border,atomKK->avecKK->size_border); buf_send = k_buf_send.view().data(); } } @@ -1333,9 +1331,9 @@ void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) void CommKokkos::grow_recv_kokkos(int n, ExecutionSpace /*space*/) { maxrecv = static_cast (BUFFACTOR * n); - int maxrecv_border = (maxrecv+BUFEXTRA+5)/atom->avec->size_border + 2; + int maxrecv_border = (maxrecv+BUFEXTRA+5)/atomKK->avecKK->size_border + 2; k_buf_recv = DAT:: - tdual_xfloat_2d("comm:k_buf_recv",maxrecv_border,atom->avec->size_border); + tdual_xfloat_2d("comm:k_buf_recv",maxrecv_border,atomKK->avecKK->size_border); buf_recv = k_buf_recv.view().data(); } diff --git a/src/KOKKOS/fix_dt_reset_kokkos.cpp b/src/KOKKOS/fix_dt_reset_kokkos.cpp new file mode 100644 index 0000000000..f3435e711e --- /dev/null +++ b/src/KOKKOS/fix_dt_reset_kokkos.cpp @@ -0,0 +1,195 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_dt_reset_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "error.h" +#include "force.h" +#include "input.h" +#include "integrate.h" +#include "kokkos_base.h" +#include "memory_kokkos.h" +#include "modify.h" +#include "output.h" +#include "pair.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define BIG 1.0e20 + +/* ---------------------------------------------------------------------- */ + +template +FixDtResetKokkos::FixDtResetKokkos(LAMMPS *lmp, int narg, char **arg) : + FixDtReset(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixDtResetKokkos::init() +{ + FixDtReset::init(); + + k_emax = Kokkos::DualView("FixDtResetKokkos:gamma", 1); + + k_emax.h_view(0) = emax; + + + k_emax.template modify(); + k_emax.template sync(); + + if (utils::strmatch(update->integrate_style,"^respa")) + error->all(FLERR,"Cannot (yet) use respa with Kokkos"); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixDtResetKokkos::end_of_step() +{ + atomKK->sync(execution_space, V_MASK | F_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK); + + v = atomKK->k_v.view(); + f = atomKK->k_f.view(); + mask = atomKK->k_mask.view(); + type = atomKK->k_type.view(); + if (atomKK->rmass) + rmass = atomKK->k_rmass.view(); + else + mass = atomKK->k_mass.view(); + + int nlocal = atom->nlocal; + + double dt; + + copymode = 1; + if (atomKK->rmass) + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal), *this, Kokkos::Min(dt)); + else + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal), *this, Kokkos::Min(dt)); + copymode = 0; + + MPI_Allreduce(MPI_IN_PLACE, &dt, 1, MPI_DOUBLE, MPI_MIN, world); + + atomKK->modified(execution_space, F_MASK); + + if (minbound) dt = MAX(dt, tmin); + if (maxbound) dt = MIN(dt, tmax); + + // if timestep didn't change, just return + // else reset update->dt and other classes that depend on it + // rRESPA, pair style, fixes + + if (dt == update->dt) return; + + laststep = update->ntimestep; + + // calls to other classes that need to know timestep size changed + // similar logic is in Input::timestep() + + update->update_time(); + update->dt = dt; + update->dt_default = 0; + if (force->pair) force->pair->reset_dt(); + for (int i = 0; i < modify->nfix; i++) modify->fix[i]->reset_dt(); + output->reset_dt(); + +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixDtResetKokkos::operator()(TagFixDtResetMass, const int &i, double &k_dt) const { + + double dtv, dtf, dte, dtsq; + double vsq, fsq, massinv; + double delx, dely, delz, delr; + + double emax = k_emax.d_view(0); + + if (mask[i] & groupbit) { + + massinv = 1.0 / mass[type[i]]; + vsq = v(i,0) * v(i,0) + v(i,1) * v(i,1) + v(i,2) * v(i,2); + fsq = f(i,0) * f(i,0) + f(i,1) * f(i,1) + f(i,2) * f(i,2); + dtv = dtf = dte = BIG; + if (vsq > 0.0) dtv = xmax / sqrt(vsq); + if (fsq > 0.0) dtf = sqrt(2.0 * xmax / (ftm2v * sqrt(fsq) * massinv)); + k_dt = MIN(dtv, dtf); + if ((emax > 0.0) && (fsq * vsq > 0.0)) { + dte = emax / sqrt(fsq * vsq) / sqrt(ftm2v * mvv2e); + k_dt = MIN(dt, dte); + } + dtsq = k_dt * k_dt; + delx = k_dt * v(i,0) + 0.5 * dtsq * massinv * f(i,0) * ftm2v; + dely = k_dt * v(i,1) + 0.5 * dtsq * massinv * f(i,1) * ftm2v; + delz = k_dt * v(i,2) + 0.5 * dtsq * massinv * f(i,2) * ftm2v; + delr = sqrt(delx * delx + dely * dely + delz * delz); + if (delr > xmax) k_dt *= xmax / delr; + } + } + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixDtResetKokkos::operator()(TagFixDtResetRMass, const int &i, double &k_dt) const { + + double dtv, dtf, dte, dtsq; + double vsq, fsq, massinv; + double delx, dely, delz, delr; + + double emax = k_emax.d_view(0); + + if (mask[i] & groupbit) { + + massinv = 1.0 / rmass[i]; + vsq = v(i,0) * v(i,0) + v(i,1) * v(i,1) + v(i,2) * v(i,2); + fsq = f(i,0) * f(i,0) + f(i,1) * f(i,1) + f(i,2) * f(i,2); + dtv = dtf = dte = BIG; + if (vsq > 0.0) dtv = xmax / sqrt(vsq); + if (fsq > 0.0) dtf = sqrt(2.0 * xmax / (ftm2v * sqrt(fsq) * massinv)); + k_dt = MIN(dtv, dtf); + if ((emax > 0.0) && (fsq * vsq > 0.0)) { + dte = emax / sqrt(fsq * vsq) / sqrt(ftm2v * mvv2e); + k_dt = MIN(dt, dte); + } + dtsq = k_dt * k_dt; + delx = k_dt * v(i,0) + 0.5 * dtsq * massinv * f(i,0) * ftm2v; + dely = k_dt * v(i,1) + 0.5 * dtsq * massinv * f(i,1) * ftm2v; + delz = k_dt * v(i,2) + 0.5 * dtsq * massinv * f(i,2) * ftm2v; + delr = sqrt(delx * delx + dely * dely + delz * delz); + if (delr > xmax) k_dt *= xmax / delr; + } +} + +namespace LAMMPS_NS { +template class FixDtResetKokkos; +#ifdef LMP_KOKKOS_GPU +template class FixDtResetKokkos; +#endif +} + diff --git a/src/KOKKOS/fix_dt_reset_kokkos.h b/src/KOKKOS/fix_dt_reset_kokkos.h new file mode 100644 index 0000000000..a269b58137 --- /dev/null +++ b/src/KOKKOS/fix_dt_reset_kokkos.h @@ -0,0 +1,66 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(dt/reset/kk,FixDtResetKokkos); +FixStyle(dt/reset/kk/device,FixDtResetKokkos); +FixStyle(dt/reset/kk/host,FixDtResetKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_FIX_DT_RESET_KOKKOS_H +#define LMP_FIX_DT_RESET_KOKKOS_H + +#include "fix_dt_reset.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +struct TagFixDtResetMass{}; +struct TagFixDtResetRMass{}; + +template +class FixDtResetKokkos : public FixDtReset { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + FixDtResetKokkos(class LAMMPS *, int, char **); +// ~FixDtResetKokkos() override; + void init() override; + void end_of_step() override; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixDtResetMass, const int&, double&) const; + KOKKOS_INLINE_FUNCTION + void operator()(TagFixDtResetRMass, const int&, double&) const; + + private: + typename AT::t_v_array v; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread mask; + typename AT::t_int_1d_randomread type; + typename ArrayTypes::t_float_1d_randomread rmass; + typename ArrayTypes::t_float_1d_randomread mass; + + + Kokkos::DualView k_emax; +}; + +} + +#endif +#endif + diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index ce19b29f54..109b1c69b5 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -60,6 +60,8 @@ FixShakeKokkos::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) : datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + memory->destroy(xshake); + shake_flag_tmp = shake_flag; shake_atom_tmp = shake_atom; shake_type_tmp = shake_type; diff --git a/src/KOKKOS/fix_viscous_kokkos.cpp b/src/KOKKOS/fix_viscous_kokkos.cpp new file mode 100644 index 0000000000..80ddff2fce --- /dev/null +++ b/src/KOKKOS/fix_viscous_kokkos.cpp @@ -0,0 +1,106 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_viscous_kokkos.h" + +#include "atom_kokkos.h" +#include "update.h" +#include "modify.h" +#include "input.h" +#include "memory_kokkos.h" +#include "error.h" +#include "atom_masks.h" +#include "kokkos_base.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +template +FixViscousKokkos::FixViscousKokkos(LAMMPS *lmp, int narg, char **arg) : + FixViscous(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +FixViscousKokkos::~FixViscousKokkos() +{ + if (copymode) return; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixViscousKokkos::init() +{ + FixViscous::init(); + + k_gamma = Kokkos::DualView("FixViscousKokkos:gamma",atom->ntypes+1); + + for (int i = 1; i <= atom->ntypes; i++) k_gamma.h_view(i) = gamma[i]; + + k_gamma.template modify(); + k_gamma.template sync(); + + if (utils::strmatch(update->integrate_style,"^respa")) + error->all(FLERR,"Cannot (yet) use respa with Kokkos"); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixViscousKokkos::post_force(int /*vflag*/) +{ + atomKK->sync(execution_space, V_MASK | F_MASK | MASK_MASK | TYPE_MASK); + + v = atomKK->k_v.view(); + f = atomKK->k_f.view(); + mask = atomKK->k_mask.view(); + type = atomKK->k_type.view(); + + int nlocal = atom->nlocal; + + copymode = 1; + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + copymode = 0; + + atomKK->modified(execution_space, F_MASK); +} + +template +KOKKOS_INLINE_FUNCTION +void FixViscousKokkos::operator()(TagFixViscous, const int &i) const { + if (mask[i] & groupbit) { + double drag = k_gamma.d_view(type[i]); + f(i,0) -= drag*v(i,0); + f(i,1) -= drag*v(i,1); + f(i,2) -= drag*v(i,2); + } +} + +namespace LAMMPS_NS { +template class FixViscousKokkos; +#ifdef LMP_KOKKOS_GPU +template class FixViscousKokkos; +#endif +} + diff --git a/src/KOKKOS/fix_viscous_kokkos.h b/src/KOKKOS/fix_viscous_kokkos.h new file mode 100644 index 0000000000..2594c0cf85 --- /dev/null +++ b/src/KOKKOS/fix_viscous_kokkos.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(viscous/kk,FixViscousKokkos); +FixStyle(viscous/kk/device,FixViscousKokkos); +FixStyle(viscous/kk/host,FixViscousKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_FIX_VISCOUS_KOKKOS_H +#define LMP_FIX_VISCOUS_KOKKOS_H + +#include "fix_viscous.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +struct TagFixViscous{}; + +template +class FixViscousKokkos : public FixViscous { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + FixViscousKokkos(class LAMMPS *, int, char **); + ~FixViscousKokkos() override; + void init() override; + void post_force(int) override; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixViscous, const int&) const; + + private: + typename AT::t_v_array v; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread mask; + typename AT::t_int_1d_randomread type; + + Kokkos::DualView k_gamma; +}; + +} + +#endif +#endif + diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/grid3d_kokkos.cpp similarity index 78% rename from src/KOKKOS/gridcomm_kokkos.cpp rename to src/KOKKOS/grid3d_kokkos.cpp index 076c733642..01aee810be 100644 --- a/src/KOKKOS/gridcomm_kokkos.cpp +++ b/src/KOKKOS/grid3d_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,9 +12,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "gridcomm_kokkos.h" +#include "grid3d_kokkos.h" #include "comm.h" +#include "error.h" #include "irregular.h" #include "kokkos.h" #include "kokkos_base_fft.h" @@ -23,74 +24,62 @@ using namespace LAMMPS_NS; -enum{REGULAR,TILED}; - #define DELTA 16 /* ---------------------------------------------------------------------- - NOTES - tiled implementation only currently works for RCB, not general tiled - b/c RCB tree is used to find neighboring tiles + NOTES: if o indices for ghosts are < 0 or hi indices are >= N, then grid is treated as periodic in that dimension, - communication is done across the periodic boundaries + comm is done across the periodic boundaries + tiled implementations only work for RCB, not general tilings + b/c RCB tree is used to find neighboring tiles ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - constructor called by all classes except MSM - gcomm = world communicator - gn xyz = size of global grid - i xyz lohi = portion of global grid this proc owns, 0 <= index < N - o xyz lohi = owned grid portion + ghost grid cells needed in all directions - if o indices are < 0 or hi indices are >= N, - then grid is treated as periodic in that dimension, - communication is done across the periodic boundaries + constructor to create a 3d distributed grid + Grid3d assigns owned/ghost cells to each proc via setup_grid() + it MUST be called after constructor + gcomm = caller's communicator + gnx,gny,gnz = global grid size ------------------------------------------------------------------------- */ template -GridCommKokkos::GridCommKokkos(LAMMPS *lmp, MPI_Comm gcomm, - int gnx, int gny, int gnz, - int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, - int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi) - : GridComm(lmp, gcomm, - gnx, gny, gnz, - ixlo,ixhi, iylo, iyhi, izlo, izhi, - oxlo, oxhi, oylo, oyhi, ozlo, ozhi) +Grid3dKokkos::Grid3dKokkos(LAMMPS *lmp, MPI_Comm gcomm,int gnx, int gny, int gnz) : + Grid3d(lmp, gcomm, gnx, gny, gnz) { + } /* ---------------------------------------------------------------------- - constructor called by MSM - gcomm = world communicator or sub-communicator for a hierarchical grid - flag = 1 if e xyz lohi values = larger grid stored by caller in gcomm = world - flag = 2 if e xyz lohi values = 6 neighbor procs in gcomm - gn xyz = size of global grid - i xyz lohi = portion of global grid this proc owns, 0 <= index < N - o xyz lohi = owned grid portion + ghost grid cells needed in all directions - e xyz lohi for flag = 1: extent of larger grid stored by caller - e xyz lohi for flag = 2: 6 neighbor procs + alternate constructor to create a 3d distributed grid + caller assigns owned/ghost cells to each proc + setup_grid() must NOT be called + used by MSM and PPPM/Electrode b/c their definition of ghost cells is complex + gcomm = caller's communicator + gnx,gny,gnz = global grid size + i xyz lo/hi = extent of owned grid cells on this proc + o xyz lo/hi = extent of owned+ghost grid cells on this proc + owned and ghost indices are inclusive + owned indices range from 0 to N-1 + ghost indices can extend < 0 or >= N ------------------------------------------------------------------------- */ template -GridCommKokkos::GridCommKokkos(LAMMPS *lmp, MPI_Comm gcomm, int /*flag*/, - int gnx, int gny, int gnz, +Grid3dKokkos::Grid3dKokkos(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz, int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, - int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi, - int /*exlo*/, int /*exhi*/, int /*eylo*/, int /*eyhi*/, int /*ezlo*/, int /*ezhi*/) - : GridComm(lmp, gcomm, - gnx, gny, gnz, - ixlo,ixhi, iylo, iyhi, izlo, izhi, + int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi) + : Grid3d(lmp, gcomm, gnx, gny, gnz, + ixlo, ixhi, iylo, iyhi, izlo, izhi, oxlo, oxhi, oylo, oyhi, ozlo, ozhi) { + } /* ---------------------------------------------------------------------- */ template -GridCommKokkos::~GridCommKokkos() +Grid3dKokkos::~Grid3dKokkos() { - // regular comm data struct - for (int i = 0; i < nswap; i++) { swap[i].packlist = nullptr; swap[i].unpacklist = nullptr; @@ -108,11 +97,14 @@ GridCommKokkos::~GridCommKokkos() copy[i].packlist = nullptr; copy[i].unpacklist = nullptr; } - } /* ---------------------------------------------------------------------- - setup comm for a regular grid of procs + grow list of swaps by DELTA +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + setup owned/ghost comm for brick comm each proc has 6 neighbors comm pattern = series of swaps with one of those 6 procs can be multiple swaps with same proc if ghost extent is large @@ -121,7 +113,7 @@ GridCommKokkos::~GridCommKokkos() ------------------------------------------------------------------------- */ template -void GridCommKokkos::setup_regular(int &nbuf1, int &nbuf2) +void Grid3dKokkos::setup_comm_brick(int &nbuf1, int &nbuf2) { int nsent,sendfirst,sendlast,recvfirst,recvlast; int sendplanes,recvplanes; @@ -414,7 +406,7 @@ void GridCommKokkos::setup_regular(int &nbuf1, int &nbuf2) } /* ---------------------------------------------------------------------- - setup comm for RCB tiled proc domains + setup owned/ghost comm for tiled comm each proc has arbitrary # of neighbors that overlap its ghost extent identify which procs will send me ghost cells, and vice versa may not be symmetric if both procs do not need same layers of ghosts @@ -423,29 +415,14 @@ void GridCommKokkos::setup_regular(int &nbuf1, int &nbuf2) ------------------------------------------------------------------------- */ template -void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) +void Grid3dKokkos::setup_comm_tiled(int &nbuf1, int &nbuf2) { int i,m; double xlo,xhi,ylo,yhi,zlo,zhi; int ghostbox[6],pbc[3]; - // setup RCB tree of cut info for grid - // access CommTiled to get cut dimension - // cut = this proc's inlo in that dim - // dim is -1 for proc 0, but never accessed - - rcbinfo = (RCBinfo *) - memory->smalloc(nprocs*sizeof(RCBinfo),"GridComm:rcbinfo"); - RCBinfo rcbone; - rcbone.dim = comm->rcbcutdim; - if (rcbone.dim <= 0) rcbone.cut = inxlo; - else if (rcbone.dim == 1) rcbone.cut = inylo; - else if (rcbone.dim == 2) rcbone.cut = inzlo; - MPI_Allgather(&rcbone,sizeof(RCBinfo),MPI_CHAR, - rcbinfo,sizeof(RCBinfo),MPI_CHAR,gridcomm); - - // find overlaps of my extended ghost box with all other procs - // accounts for crossings of periodic boundaries + // find overlaps of my extended ghost box with all owned boxes + // accounts for ghost box overlapping periodic boundaries // noverlap = # of overlaps, including self // overlap = vector of overlap info using Overlap data struct @@ -458,27 +435,28 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) pbc[0] = pbc[1] = pbc[2] = 0; - memory->create(overlap_procs,nprocs,"GridComm:overlap_procs"); - noverlap = maxoverlap = 0; - overlap = nullptr; - - ghost_box_drop(ghostbox,pbc); + Overlap *overlap; + int noverlap = compute_overlap(1,ghostbox,pbc,overlap); // send each proc an overlap message // content: me, index of my overlap, box that overlaps with its owned cells - // ncopy = # of overlaps with myself, across a periodic boundary + // ncopy = # of overlaps with myself across a periodic boundary + // skip copy to self when non-PBC int *proclist; - memory->create(proclist,noverlap,"GridComm:proclist"); + memory->create(proclist,noverlap,"grid3d:proclist"); srequest = (Request *) - memory->smalloc(noverlap*sizeof(Request),"GridComm:srequest"); + memory->smalloc(noverlap*sizeof(Request),"grid3d:srequest"); int nsend_request = 0; ncopy = 0; for (m = 0; m < noverlap; m++) { - if (overlap[m].proc == me) ncopy++; - else { + if (overlap[m].proc == me) { + if (overlap[m].pbc[0] == 0 && overlap[m].pbc[1] == 0 && + overlap[m].pbc[2] == 0) continue; + ncopy++; + } else { proclist[nsend_request] = overlap[m].proc; srequest[nsend_request].sender = me; srequest[nsend_request].index = m; @@ -488,24 +466,22 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) } } - Irregular *irregular = new Irregular(lmp); + auto irregular = new Irregular(lmp); int nrecv_request = irregular->create_data(nsend_request,proclist,1); - Request *rrequest = - (Request *) memory->smalloc(nrecv_request*sizeof(Request),"GridComm:rrequest"); + auto rrequest = (Request *) memory->smalloc(nrecv_request*sizeof(Request),"grid3d:rrequest"); irregular->exchange_data((char *) srequest,sizeof(Request),(char *) rrequest); irregular->destroy_data(); // compute overlaps between received ghost boxes and my owned box // overlap box used to setup my Send data struct and respond to requests - send = (Send *) memory->smalloc(nrecv_request*sizeof(Send),"GridComm:send"); + send = (Send *) memory->smalloc(nrecv_request*sizeof(Send),"grid3d:send"); - k_send_packlist = DAT::tdual_int_2d("GridComm:send_packlist",nrecv_request,k_send_packlist.extent(1)); + k_send_packlist = DAT::tdual_int_2d("grid3d:send_packlist",nrecv_request,k_send_packlist.extent(1)); - sresponse = (Response *) - memory->smalloc(nrecv_request*sizeof(Response),"GridComm:sresponse"); + sresponse = (Response *) memory->smalloc(nrecv_request*sizeof(Response),"grid3d:sresponse"); memory->destroy(proclist); - memory->create(proclist,nrecv_request,"GridComm:proclist"); + memory->create(proclist,nrecv_request,"grid3d:proclist"); for (m = 0; m < nrecv_request; m++) { send[m].proc = rrequest[m].sender; @@ -534,8 +510,7 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) int nsend_response = nrecv_request; int nrecv_response = irregular->create_data(nsend_response,proclist,1); - Response *rresponse = - (Response *) memory->smalloc(nrecv_response*sizeof(Response),"GridComm:rresponse"); + auto rresponse = (Response *) memory->smalloc(nrecv_response*sizeof(Response),"grid3d:rresponse"); irregular->exchange_data((char *) sresponse,sizeof(Response),(char *) rresponse); irregular->destroy_data(); delete irregular; @@ -544,9 +519,9 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) // box used to setup my Recv data struct after unwrapping via PBC // adjacent = 0 if any box of ghost cells does not adjoin my owned cells - recv = (Recv *) memory->smalloc(nrecv_response*sizeof(Recv),"GridComm:recv"); + recv = (Recv *) memory->smalloc(nrecv_response*sizeof(Recv),"grid3d:recv"); - k_recv_unpacklist = DAT::tdual_int_2d("GridComm:recv_unpacklist",nrecv_response,k_recv_unpacklist.extent(1)); + k_recv_unpacklist = DAT::tdual_int_2d("grid3d:recv_unpacklist",nrecv_response,k_recv_unpacklist.extent(1)); adjacent = 1; @@ -569,15 +544,18 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) nrecv = nrecv_response; // create Copy data struct from overlaps with self + // skip copy to self when non-PBC - copy = (Copy *) memory->smalloc(ncopy*sizeof(Copy),"GridComm:copy"); + copy = (Copy *) memory->smalloc(ncopy*sizeof(Copy),"grid3d:copy"); - k_copy_packlist = DAT::tdual_int_2d("GridComm:copy_packlist",ncopy,k_copy_packlist.extent(1)); - k_copy_unpacklist = DAT::tdual_int_2d("GridComm:copy_unpacklist",ncopy,k_copy_unpacklist.extent(1)); + k_copy_packlist = DAT::tdual_int_2d("grid3d:copy_packlist",ncopy,k_copy_packlist.extent(1)); + k_copy_unpacklist = DAT::tdual_int_2d("grid3d:copy_unpacklist",ncopy,k_copy_unpacklist.extent(1)); ncopy = 0; for (m = 0; m < noverlap; m++) { if (overlap[m].proc != me) continue; + if (overlap[m].pbc[0] == 0 && overlap[m].pbc[1] == 0 && + overlap[m].pbc[2] == 0) continue; xlo = overlap[m].box[0]; xhi = overlap[m].box[1]; ylo = overlap[m].box[2]; @@ -616,10 +594,8 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) // clean-up - memory->sfree(rcbinfo); + clean_overlap(); memory->destroy(proclist); - memory->destroy(overlap_procs); - memory->sfree(overlap); memory->sfree(srequest); memory->sfree(rrequest); memory->sfree(sresponse); @@ -650,28 +626,36 @@ void GridCommKokkos::setup_tiled(int &nbuf1, int &nbuf2) nbuf2 = MAX(nbufs,nbufr); } +// ---------------------------------------------------------------------- +// forward/reverse comm of owned/ghost grid data via callbacks +// ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- forward comm of my owned cells to other's ghost cells ------------------------------------------------------------------------- */ template -void GridCommKokkos::forward_comm_kspace(KSpace *kspace, int nper, int which, - FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) +void Grid3dKokkos::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, + FFT_DAT::tdual_FFT_SCALAR_1d& k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d& k_buf2, + MPI_Datatype datatype) { - if (layout == REGULAR) - forward_comm_kspace_regular(kspace,nper,which,k_buf1,k_buf2,datatype); + if (caller == KSPACE) { + if (layout != Comm::LAYOUT_TILED) + forward_comm_kspace_brick((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); else - forward_comm_kspace_tiled(kspace,nper,which,k_buf1,k_buf2,datatype); + forward_comm_kspace_tiled((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); + } else + error->all(FLERR,"Kokkos grid comm only supports Kspace"); } /* ---------------------------------------------------------------------- - forward comm on regular grid of procs via list of swaps with 6 neighbor procs + forward comm for brick decomp via list of swaps with 6 neighbor procs ------------------------------------------------------------------------- */ template -void GridCommKokkos:: -forward_comm_kspace_regular(KSpace *kspace, int nper, int which, - FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) +void Grid3dKokkos:: +forward_comm_kspace_brick(KSpace *kspace, int which, int nper, + FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int m; MPI_Request request; @@ -719,12 +703,12 @@ forward_comm_kspace_regular(KSpace *kspace, int nper, int which, } /* ---------------------------------------------------------------------- - forward comm on tiled grid decomp via Send/Recv lists of each neighbor proc + forward comm for tiled decomp via Send/Recv lists of each neighbor proc ------------------------------------------------------------------------- */ template -void GridCommKokkos:: -forward_comm_kspace_tiled(KSpace *kspace, int nper, int which, +void Grid3dKokkos:: +forward_comm_kspace_tiled(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int i,m,offset; @@ -791,23 +775,27 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int which, ------------------------------------------------------------------------- */ template -void GridCommKokkos::reverse_comm_kspace(KSpace *kspace, int nper, int which, - FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) +void Grid3dKokkos::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, + FFT_DAT::tdual_FFT_SCALAR_1d& k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d& k_buf2, + MPI_Datatype datatype) { - if (layout == REGULAR) - reverse_comm_kspace_regular(kspace,nper,which,k_buf1,k_buf2,datatype); - else - reverse_comm_kspace_tiled(kspace,nper,which,k_buf1,k_buf2,datatype); + if (caller == KSPACE) { + if (layout != Comm::LAYOUT_TILED) + reverse_comm_kspace_brick((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); + else + reverse_comm_kspace_tiled((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); + } else + error->all(FLERR,"Kokkos grid comm only supports Kspace"); } /* ---------------------------------------------------------------------- - reverse comm on regular grid of procs via list of swaps with 6 neighbor procs + reverse comm for brick decomp via list of swaps with 6 neighbor procs ------------------------------------------------------------------------- */ template -void GridCommKokkos:: -reverse_comm_kspace_regular(KSpace *kspace, int nper, int which, - FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) +void Grid3dKokkos:: +reverse_comm_kspace_brick(KSpace *kspace, int which, int nper, + FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int m; MPI_Request request; @@ -856,12 +844,12 @@ reverse_comm_kspace_regular(KSpace *kspace, int nper, int which, } /* ---------------------------------------------------------------------- - reverse comm on tiled grid decomp via Send/Recv lists of each neighbor proc + reverse comm for tiled decomp via Send/Recv lists of each neighbor proc ------------------------------------------------------------------------- */ template -void GridCommKokkos:: -reverse_comm_kspace_tiled(KSpace *kspace, int nper, int which, +void Grid3dKokkos:: +reverse_comm_kspace_tiled(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int i,m,offset; @@ -908,7 +896,6 @@ reverse_comm_kspace_tiled(KSpace *kspace, int nper, int which, } // unpack all received data - for (i = 0; i < nsend; i++) { MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE); @@ -924,24 +911,23 @@ reverse_comm_kspace_tiled(KSpace *kspace, int nper, int which, } } +// ---------------------------------------------------------------------- +// miscellaneous methods +// ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- - create swap stencil for grid own/ghost communication - swaps covers all 3 dimensions and both directions - swaps cover multiple iterations in a direction if need grid pts - from further away than nearest-neighbor proc - same swap list used by forward and reverse communication + grow list of swaps by DELTA ------------------------------------------------------------------------- */ template -void GridCommKokkos::grow_swap() +void Grid3dKokkos::grow_swap() { maxswap += DELTA; - swap = (Swap *) - memory->srealloc(swap,maxswap*sizeof(Swap),"GridComm:swap"); + swap = (Swap *) memory->srealloc(swap,maxswap*sizeof(Swap),"grid3d:swap"); if (!k_swap_packlist.d_view.data()) { - k_swap_packlist = DAT::tdual_int_2d("GridComm:swap_packlist",maxswap,k_swap_packlist.extent(1)); - k_swap_unpacklist = DAT::tdual_int_2d("GridComm:swap_unpacklist",maxswap,k_swap_unpacklist.extent(1)); + k_swap_packlist = DAT::tdual_int_2d("grid3d:swap_packlist",maxswap,k_swap_packlist.extent(1)); + k_swap_unpacklist = DAT::tdual_int_2d("grid3d:swap_unpacklist",maxswap,k_swap_unpacklist.extent(1)); } else { k_swap_packlist.resize(maxswap,k_swap_packlist.extent(1)); k_swap_unpacklist.resize(maxswap,k_swap_unpacklist.extent(1)); @@ -950,12 +936,12 @@ void GridCommKokkos::grow_swap() /* ---------------------------------------------------------------------- create 1d list of offsets into 3d array section (xlo:xhi,ylo:yhi,zlo:zhi) - assume 3d array is allocated as + assume caller's 3d array is allocated as (fullxlo:fullxhi,fullylo:fullyhi,fullzlo:fullzhi) ------------------------------------------------------------------------- */ template -int GridCommKokkos::indices(DAT::tdual_int_2d &k_list, int index, +int Grid3dKokkos::indices(DAT::tdual_int_2d &k_list, int index, int xlo, int xhi, int ylo, int yhi, int zlo, int zhi) { int nmax = (xhi-xlo+1) * (yhi-ylo+1) * (zhi-zlo+1); @@ -983,9 +969,9 @@ int GridCommKokkos::indices(DAT::tdual_int_2d &k_list, int index, } namespace LAMMPS_NS { -template class GridCommKokkos; +template class Grid3dKokkos; #ifdef LMP_KOKKOS_GPU -template class GridCommKokkos; +template class Grid3dKokkos; #endif } diff --git a/src/KOKKOS/gridcomm_kokkos.h b/src/KOKKOS/grid3d_kokkos.h similarity index 65% rename from src/KOKKOS/gridcomm_kokkos.h rename to src/KOKKOS/grid3d_kokkos.h index 410ac59419..19751d83c9 100644 --- a/src/KOKKOS/gridcomm_kokkos.h +++ b/src/KOKKOS/grid3d_kokkos.h @@ -12,33 +12,31 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#ifndef LMP_GRIDCOMM_KOKKOS_H -#define LMP_GRIDCOMM_KOKKOS_H +#ifndef LMP_GRID3D_KOKKOS_H +#define LMP_GRID3D_KOKKOS_H -#include "gridcomm.h" +#include "grid3d.h" #include "kokkos_type.h" #include "fftdata_kokkos.h" namespace LAMMPS_NS { template -class GridCommKokkos : public GridComm { +class Grid3dKokkos : public Grid3d { public: + enum { KSPACE = 0, PAIR = 1, FIX = 2 }; // calling classes typedef DeviceType device_type; typedef ArrayTypes AT; typedef FFTArrayTypes FFT_AT; - GridCommKokkos(class LAMMPS *, MPI_Comm, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int); - GridCommKokkos(class LAMMPS *, MPI_Comm, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int); - ~GridCommKokkos() override; - void forward_comm_kspace(class KSpace *, int, int, - FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); - void reverse_comm_kspace(class KSpace *, int, int, - FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); + Grid3dKokkos(class LAMMPS *, MPI_Comm, int, int, int); + Grid3dKokkos(class LAMMPS *, MPI_Comm, int, int, int, + int, int, int, int, int, int, int, int, int, int, int, int); + ~Grid3dKokkos() override; + + void forward_comm(int, void *, int, int, int, + FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); + void reverse_comm(int, void *, int, int, int, + FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); private: DAT::tdual_int_2d k_swap_packlist; @@ -55,14 +53,14 @@ class GridCommKokkos : public GridComm { // internal methods // ------------------------------------------- - void setup_regular(int &, int &) override; - void setup_tiled(int &, int &) override; + void setup_comm_brick(int &, int &) override; + void setup_comm_tiled(int &, int &) override; - void forward_comm_kspace_regular(class KSpace *, int, int, + void forward_comm_kspace_brick(class KSpace *, int, int, FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); void forward_comm_kspace_tiled(class KSpace *, int, int, FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); - void reverse_comm_kspace_regular(class KSpace *, int, int, + void reverse_comm_kspace_brick(class KSpace *, int, int, FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); void reverse_comm_kspace_tiled(class KSpace *, int, int, FFT_DAT::tdual_FFT_SCALAR_1d &, FFT_DAT::tdual_FFT_SCALAR_1d &, MPI_Datatype); @@ -72,6 +70,6 @@ class GridCommKokkos : public GridComm { int indices(DAT::tdual_int_2d &, int, int, int, int, int, int, int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 101502d023..920e06f70c 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -376,11 +376,15 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag) }); } + atomKK->modified(Device,X_MASK); + // step forward along h if (alpha > 0.0) { if (nextra_global) modify->min_step(alpha,hextra); + atomKK->sync(Device,X_MASK); // positions can be modified by fix box/relax + // local variables for lambda capture auto l_xvec = xvec; diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 5085977ee5..46146959a3 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -24,7 +24,7 @@ #include "error.h" #include "fft3d_kokkos.h" #include "force.h" -#include "gridcomm_kokkos.h" +#include "grid3d_kokkos.h" #include "kokkos.h" #include "math_const.h" #include "math_special_kokkos.h" @@ -66,39 +66,9 @@ PPPMKokkos::PPPMKokkos(LAMMPS *lmp) : PPPM(lmp) datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK; datamask_modify = F_MASK; - pppmflag = 1; group_group_enable = 0; triclinic_support = 1; - nfactors = 3; - //factors = new int[nfactors]; - factors[0] = 2; - factors[1] = 3; - factors[2] = 5; - - MPI_Comm_rank(world,&me); - MPI_Comm_size(world,&nprocs); - - //density_brick = d_vdx_brick = d_vdy_brick = d_vdz_brick = nullptr; - //d_density_fft = nullptr; - //d_u_brick = nullptr; - //d_v0_brick = d_v1_brick = d_v2_brick = d_v3_brick = d_v4_brick = d_v5_brick = nullptr; - //greensfn = nullptr; - //d_work1 = d_work2 = nullptr; - //vg = nullptr; - //d_fkx = d_fky = d_fkz = nullptr; - - - //gf_b = nullptr; - //rho1d = rho_coeff = drho1d = drho_coeff = nullptr; - - fft1 = fft2 = nullptr; - remap = nullptr; - gc = nullptr; - - nmax = 0; - //part2grid = nullptr; - peratom_allocate_flag = 0; // define acons coefficients for estimation of kspace errors @@ -136,13 +106,24 @@ PPPMKokkos::PPPMKokkos(LAMMPS *lmp) : PPPM(lmp) acons(7,6) = 4887769399.0 / 37838389248.0; k_flag = DAT::tdual_int_scalar("PPPM:flag"); + + // same name but different than base class + + gc = nullptr; + fft1 = nullptr; + fft2 = nullptr; + remap = nullptr; } template void PPPMKokkos::settings(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/kk command"); + if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); + accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + accuracy_relative, force->kspace_style); } /* ---------------------------------------------------------------------- @@ -154,16 +135,11 @@ PPPMKokkos::~PPPMKokkos() { if (copymode) return; - //delete [] factors; deallocate(); if (peratom_allocate_flag) deallocate_peratom(); - //memory->destroy(part2grid); - //memory->destroy(acons); memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - eatom = nullptr; - vatom = nullptr; } /* ---------------------------------------------------------------------- @@ -173,10 +149,7 @@ PPPMKokkos::~PPPMKokkos() template void PPPMKokkos::init() { - if (me == 0) { - if (screen) fprintf(screen,"PPPM initialization ...\n"); - if (logfile) fprintf(logfile,"PPPM initialization ...\n"); - } + if (me == 0) utils::logmesg(lmp,"PPPM initialization ...\n"); // error check @@ -185,12 +158,12 @@ void PPPMKokkos::init() triclinic_check(); if (domain->triclinic && slabflag) - error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and " - "slab correction"); - if (domain->dimension == 2) error->all(FLERR, - "Cannot use PPPM with 2d simulation"); + error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and slab correction"); + if (domain->dimension == 2) + error->all(FLERR,"Cannot use PPPM with 2d simulation"); - if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); + if (!atom->q_flag) + error->all(FLERR,"Kspace style requires atom attribute q"); if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use non-periodic boundaries with PPPM"); @@ -213,7 +186,7 @@ void PPPMKokkos::init() pair_check(); int itmp = 0; - double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp); + auto p_cutoff = (double *) force->pair->extract("cut_coul",itmp); if (p_cutoff == nullptr) error->all(FLERR,"KSpace style is incompatible with Pair style"); cutoff = *p_cutoff; @@ -231,7 +204,7 @@ void PPPMKokkos::init() scale = 1.0; qqrd2e = force->qqrd2e; qsum_qsq(); - natoms_original = atomKK->natoms; + natoms_original = atom->natoms; // set accuracy (force units) from accuracy_relative or accuracy_absolute @@ -249,7 +222,6 @@ void PPPMKokkos::init() // or overlap is allowed, then done // else reduce order and try again - GridCommKokkos *gctmp = nullptr; int iteration = 0; while (order >= minorder) { @@ -261,23 +233,28 @@ void PPPMKokkos::init() set_grid_local(); if (overlap_allowed) break; - gctmp = new GridCommKokkos(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + gc = new Grid3dKokkos(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc->set_distance(0.5*neighbor->skin + qdist); + gc->set_stencil_atom(-nlower,nupper); + gc->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + int tmp1,tmp2; - gctmp->setup(tmp1,tmp2); - if (!gctmp->ghost_adjacent()) break; - delete gctmp; + gc->setup_comm(tmp1,tmp2); + if (gc->ghost_adjacent()) break; + delete gc; order--; iteration++; } if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order"); - if (!overlap_allowed && gctmp->ghost_adjacent()) - error->all(FLERR,"PPPM grid stencil extends " - "beyond nearest neighbor processor"); - if (gctmp) delete gctmp; + if (!overlap_allowed && !gc->ghost_adjacent()) + error->all(FLERR,"PPPM grid stencil extends beyond nearest neighbor processor"); + if (gc) delete gc; // adjust g_ewald @@ -287,6 +264,20 @@ void PPPMKokkos::init() double estimated_accuracy = final_accuracy(); + // allocate K-space dependent memory + // don't invoke allocate peratom() or group(), will be allocated when needed + + allocate(); + + // pre-compute Green's function denomiator expansion + // pre-compute 1d charge distribution coefficients + + compute_gf_denom(); + compute_rho_coeff(); + + k_rho_coeff.template modify(); + k_rho_coeff.template sync(); + // print stats int ngrid_max,nfft_both_max; @@ -306,21 +297,6 @@ void PPPMKokkos::init() ngrid_max,nfft_both_max); utils::logmesg(lmp,mesg); } - - // allocate K-space dependent memory - // don't invoke allocate peratom(), will be allocated when needed - - allocate(); - - // pre-compute Green's function denomiator expansion - // pre-compute 1d charge distribution coefficients - - compute_gf_denom(); - compute_rho_coeff(); - - k_rho_coeff.template modify(); - k_rho_coeff.template sync(); - } /* ---------------------------------------------------------------------- @@ -551,7 +527,7 @@ void PPPMKokkos::operator()(TagPPPM_setup_triclinic2, const int &n) ------------------------------------------------------------------------- */ template -void PPPMKokkos::setup_grid() +void PPPMKokkos::reset_grid() { // free all arrays previously allocated @@ -569,8 +545,7 @@ void PPPMKokkos::setup_grid() allocate(); if (!overlap_allowed && !gc->ghost_adjacent()) - error->all(FLERR,"PPPM grid stencil extends " - "beyond nearest neighbor processor"); + error->all(FLERR,"PPPM grid stencil extends beyond nearest neighbor processor"); // pre-compute Green's function denomiator expansion // pre-compute 1d charge distribution coefficients @@ -623,9 +598,9 @@ void PPPMKokkos::compute(int eflag, int vflag) // if atom count has changed, update qsum and qsqsum - if (atomKK->natoms != natoms_original) { + if (atom->natoms != natoms_original) { qsum_qsq(); - natoms_original = atomKK->natoms; + natoms_original = atom->natoms; } // return if there are no charges @@ -647,10 +622,8 @@ void PPPMKokkos::compute(int eflag, int vflag) // extend size of per-atom arrays if necessary - if (atomKK->nmax > nmax) { - //memory->destroy(part2grid); + if (atom->nmax > nmax) { nmax = atomKK->nmax; - //memory->create(part2grid,nmax,3,"pppm:part2grid"); d_part2grid = typename AT::t_int_1d_3("pppm:part2grid",nmax); d_rho1d = typename FFT_AT::t_FFT_SCALAR_2d_3("pppm:rho1d",nmax,order/2+order/2+1); } @@ -665,8 +638,8 @@ void PPPMKokkos::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm_kspace(this,1,REVERSE_RHO, - k_gc_buf1,k_gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + k_gc_buf1,k_gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -679,14 +652,14 @@ void PPPMKokkos::compute(int eflag, int vflag) // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks - gc->forward_comm_kspace(this,3,FORWARD_IK, - k_gc_buf1,k_gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + k_gc_buf1,k_gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) - gc->forward_comm_kspace(this,7,FORWARD_IK_PERATOM, - k_gc_buf1,k_gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + k_gc_buf1,k_gc_buf2,MPI_FFT_SCALAR); // calculate the force on my particles @@ -721,18 +694,16 @@ void PPPMKokkos::compute(int eflag, int vflag) // per-atom energy/virial // energy includes self-energy correction - // notal accounts for TIP4P tallying d_eatom/vatom for ghost atoms + // ntotal accounts for TIP4P tallying eatom/vatom for ghost atoms if (evflag_atom) { int nlocal = atomKK->nlocal; int ntotal = nlocal; - //if (tip4pflag) ntotal += atomKK->nghost; if (eflag_atom) { copymode = 1; Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); copymode = 0; - //for (i = nlocal; i < ntotal; i++) d_eatom[i] *= 0.5*qscale; } if (vflag_atom) { @@ -748,7 +719,7 @@ void PPPMKokkos::compute(int eflag, int vflag) // convert atoms back from lamda to box coords - if (triclinic) domain->lamda2x(atomKK->nlocal); + if (triclinic) domain->lamda2x(atom->nlocal); if (eflag_atom) { k_eatom.template modify(); @@ -785,6 +756,46 @@ void PPPMKokkos::operator()(TagPPPM_self2, const int &i) const template void PPPMKokkos::allocate() { + // create ghost grid object for rho and electric field communication + // returns local owned and ghost grid bounds + // setup communication patterns and buffers + + gc = new Grid3dKokkos(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc->set_distance(0.5*neighbor->skin + qdist); + gc->set_stencil_atom(-nlower,nupper); + gc->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + + gc->setup_comm(ngc_buf1,ngc_buf2); + + npergrid = 3; + + k_gc_buf1 = FFT_DAT::tdual_FFT_SCALAR_1d("pppm:gc_buf1",npergrid*ngc_buf1); + k_gc_buf2 = FFT_DAT::tdual_FFT_SCALAR_1d("pppm:gc_buf2",npergrid*ngc_buf2); + + // tally local grid sizes + // ngrid = count of owned+ghost grid cells on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // same as count of owned grid cells + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_both = greater of nfft and nfft_brick + + ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * + (nzhi_out-nzlo_out+1); + + nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * + (nzhi_in-nzlo_in+1); + + nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * + (nzhi_fft-nzlo_fft+1); + + nfft_both = MAX(nfft,nfft_brick); + + // allocate distributed grid data + d_density_brick = typename FFT_AT::t_FFT_SCALAR_3d("pppm:density_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1); memoryKK->create_kokkos(k_density_fft,density_fft,nfft_both,"pppm:d_density_fft"); @@ -843,20 +854,6 @@ void PPPMKokkos::allocate() nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, 1,0,0,FFT_PRECISION,collective_flag,gpu_aware_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc = new GridCommKokkos(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - - gc->setup(ngc_buf1,ngc_buf2); - - npergrid = 3; - - k_gc_buf1 = FFT_DAT::tdual_FFT_SCALAR_1d("pppm:gc_buf1",npergrid*ngc_buf1); - k_gc_buf2 = FFT_DAT::tdual_FFT_SCALAR_1d("pppm:gc_buf2",npergrid*ngc_buf2); } /* ---------------------------------------------------------------------- @@ -866,23 +863,22 @@ void PPPMKokkos::allocate() template void PPPMKokkos::deallocate() { + delete gc; + gc = nullptr; + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + memoryKK->destroy_kokkos(d_density_fft,density_fft); - density_fft = nullptr; memoryKK->destroy_kokkos(d_greensfn,greensfn); - greensfn = nullptr; memoryKK->destroy_kokkos(d_work1,work1); - work1 = nullptr; memoryKK->destroy_kokkos(d_work2,work2); - work2 = nullptr; delete fft1; fft1 = nullptr; delete fft2; - fft2 = nullptr; + fft1 = nullptr; delete remap; remap = nullptr; - delete gc; - gc = nullptr; } /* ---------------------------------------------------------------------- @@ -905,7 +901,7 @@ void PPPMKokkos::allocate_peratom() // use same GC ghost grid object for peratom grid communication - // but need to reallocate a larger gc_buf1 and gc_buf2 + // but need to reallocate a larger gc_buf1 and gc_buf2 npergrid = 7; @@ -951,7 +947,7 @@ void PPPMKokkos::set_grid_global() if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); if (q2 == 0.0) - error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system"); + error->all(FLERR,"Must use kspace_modify gewald for uncharged system"); g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; @@ -1020,7 +1016,7 @@ void PPPMKokkos::set_grid_global() tmp[0] = nx_pppm; tmp[1] = ny_pppm; tmp[2] = nz_pppm; - KSpace::x2lamdaT(&tmp[0],&tmp[0]); + x2lamdaT(&tmp[0],&tmp[0]); h_x = 1.0/tmp[0]; h_y = 1.0/tmp[1]; h_z = 1.0/tmp[2]; @@ -1064,7 +1060,7 @@ double PPPMKokkos::compute_df_kspace() double yprd = domain->yprd; double zprd = domain->zprd; double zprd_slab = zprd*slab_volfactor; - bigint natoms = atomKK->natoms; + bigint natoms = atom->natoms; double df_kspace = 0.0; double lprx = estimate_ik_error(h_x,xprd,natoms); double lpry = estimate_ik_error(h_y,yprd,natoms); @@ -1104,10 +1100,7 @@ void PPPMKokkos::adjust_gewald() g_ewald -= dx; if (fabs(newton_raphson_f()) < SMALL) return; } - - char str[128]; - sprintf(str, "Could not compute g_ewald"); - error->all(FLERR, str); + error->all(FLERR, "Could not compute g_ewald"); } /* ---------------------------------------------------------------------- @@ -1120,7 +1113,7 @@ double PPPMKokkos::newton_raphson_f() double xprd = domain->xprd; double yprd = domain->yprd; double zprd = domain->zprd; - bigint natoms = atomKK->natoms; + bigint natoms = atom->natoms; double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) / sqrt(natoms*cutoff*xprd*yprd*zprd); @@ -1161,7 +1154,7 @@ double PPPMKokkos::final_accuracy() double xprd = domain->xprd; double yprd = domain->yprd; double zprd = domain->zprd; - bigint natoms = atomKK->natoms; + bigint natoms = atom->natoms; if (natoms == 0) natoms = 1; // avoid division by zero double df_kspace = compute_df_kspace(); @@ -1175,10 +1168,10 @@ double PPPMKokkos::final_accuracy() } /* ---------------------------------------------------------------------- - set local subset of PPPM/FFT grid that I own - n xyz lo/hi in = 3d brick that I own (inclusive) - n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive) - n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz) + set params which determine which owned and ghost cells this proc owns + Grid3d uses these params to partition grid + also partition FFT grid + n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz) ------------------------------------------------------------------------- */ template @@ -1470,8 +1463,6 @@ void PPPMKokkos::make_rho() { // clear 3d density array - //memset(&(density_brick(nzlo_out,nylo_out,nxlo_out)),0, - // ngrid*sizeof(FFT_SCALAR)); numz_out = nzhi_out-nzlo_out + 1; numy_out = nyhi_out-nylo_out + 1; numx_out = nxhi_out-nxlo_out + 1; @@ -1484,7 +1475,7 @@ void PPPMKokkos::make_rho() // loop over my charges, add their contribution to nearby grid points // (nx,ny,nz) = global coords of grid pt to "lower left" of charge // (dx,dy,dz) = distance to "lower left" grid pt - // (mx,my,mz) = global coords of moving stencil pt + // (mx,my,mz) = global indices of moving stencil pt nlocal = atomKK->nlocal; @@ -2929,7 +2920,7 @@ double PPPMKokkos::memory_usage() if (peratom_allocate_flag) bytes += (double)6 * nbrick * sizeof(FFT_SCALAR); - // two GridComm bufs + // two Grid3d bufs bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR); diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index f7d796b604..1bdb03335e 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -23,7 +23,7 @@ KSpaceStyle(pppm/kk/host,PPPMKokkos); #ifndef LMP_PPPM_KOKKOS_H #define LMP_PPPM_KOKKOS_H -#include "gridcomm_kokkos.h" +#include "grid3d_kokkos.h" #include "remap_kokkos.h" #include "fft3d_kokkos.h" #include "kokkos_base_fft.h" @@ -124,7 +124,7 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { ~PPPMKokkos() override; void init() override; void setup() override; - void setup_grid() override; + void reset_grid() override; void settings(int, char **) override; void compute(int, int) override; int timing_1d(int, double &) override; @@ -353,8 +353,6 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - int factors[3]; - typename FFT_AT::t_FFT_SCALAR_3d d_density_brick; typename FFT_AT::t_FFT_SCALAR_3d d_vdx_brick,d_vdy_brick,d_vdz_brick; typename FFT_AT::t_FFT_SCALAR_3d d_u_brick; @@ -387,7 +385,7 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { FFT3dKokkos *fft1,*fft2; RemapKokkos *remap; - GridCommKokkos *gc; + Grid3dKokkos *gc; FFT_DAT::tdual_FFT_SCALAR_1d k_gc_buf1,k_gc_buf2; int ngc_buf1,ngc_buf2,npergrid; diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index 94b0571d4c..b61a1d36c6 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -66,11 +66,16 @@ Ewald::Ewald(LAMMPS *lmp) : KSpace(lmp), kcount = 0; } +/* ---------------------------------------------------------------------- */ + void Ewald::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command"); + if (narg != 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + accuracy_relative, force->kspace_style); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 7943ffd194..c075360061 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -111,13 +111,17 @@ EwaldDisp::EwaldDisp(LAMMPS *lmp) : KSpace(lmp), M2 = 0; } +/* ---------------------------------------------------------------------- */ + void EwaldDisp::settings(int narg, char **arg) { - if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command"); + if (narg!=1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + accuracy_relative, force->kspace_style); } - /* ---------------------------------------------------------------------- */ EwaldDisp::~EwaldDisp() @@ -1209,7 +1213,7 @@ void EwaldDisp::compute_virial_dipole() double *ke, c[EWALD_NFUNCS] = { 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector); int func[EWALD_NFUNCS]; memcpy(func, function, EWALD_NFUNCS*sizeof(int)); @@ -1273,7 +1277,6 @@ void EwaldDisp::compute_virial_dipole() vatomj[n] -= mysum[n]; z = (cvector *) ((char *) z+lbytes); - ++type; if (vflag_atom) vatomj += 6; } diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp index 227c31debd..7b68deeeb9 100644 --- a/src/KSPACE/fix_tune_kspace.cpp +++ b/src/KSPACE/fix_tune_kspace.cpp @@ -278,9 +278,13 @@ void FixTuneKspace::update_kspace_style(const std::string &new_kspace_style, force->init(); // set up grid - force->kspace->setup_grid(); - // Re-init neighbor list. Probably only needed when redefining the pair style. Should happen after pair->init() to get pair style neighbor list request registered + force->kspace->reset_grid(); + + // re-init neighbor list + // probably only needed when redefining the pair style + // should happen after pair->init() to get pair style + // neighbor list request registered neighbor->init(); diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index c16323629b..d9c328fbfc 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -23,8 +23,9 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" +#include "math_extra.h" #include "memory.h" #include "neighbor.h" #include "pair.h" @@ -80,8 +81,12 @@ MSM::MSM(LAMMPS *lmp) void MSM::settings(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style msm command"); + if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); + accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + accuracy_relative, force->kspace_style); } /* ---------------------------------------------------------------------- @@ -325,7 +330,7 @@ void MSM::setup() if (triclinic) { double tmp[3]; - kspacebbox(a,&tmp[0]); + MathExtra::tribbox(domain->h,a,&tmp[0]); ax = tmp[0]; ay = tmp[1]; az = tmp[2]; @@ -443,8 +448,8 @@ void MSM::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(GridComm::KSPACE,this,1,sizeof(double), - REVERSE_RHO,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid @@ -452,8 +457,8 @@ void MSM::compute(int eflag, int vflag) for (int n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(GridComm::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); } @@ -465,16 +470,16 @@ void MSM::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(GridComm::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { // Here using MPI_Allreduce is cheaper than using commgrid @@ -484,8 +489,8 @@ void MSM::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -497,28 +502,28 @@ void MSM::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(GridComm::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(GridComm::KSPACE,this,1,sizeof(double), - FORWARD_AD,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(GridComm::KSPACE,this,6,sizeof(double), - FORWARD_AD_PERATOM,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) @@ -592,17 +597,19 @@ void MSM::allocate() memory->create2d_offset(phi1d,3,-order,order,"msm:phi1d"); memory->create2d_offset(dphi1d,3,-order,order,"msm:dphi1d"); - // commgrid using all processors for finest grid level + // one Grid3d for finest grid level, using world comm and all procs + // use set_caller_grid() b/c MSM allocates local grid > out_all values - gcall = new GridComm(lmp,world,1,nx_msm[0],ny_msm[0],nz_msm[0], - nxlo_in[0],nxhi_in[0],nylo_in[0], - nyhi_in[0],nzlo_in[0],nzhi_in[0], - nxlo_out_all,nxhi_out_all,nylo_out_all, - nyhi_out_all,nzlo_out_all,nzhi_out_all, - nxlo_out[0],nxhi_out[0],nylo_out[0], - nyhi_out[0],nzlo_out[0],nzhi_out[0]); + gcall = new Grid3d(lmp,world,nx_msm[0],ny_msm[0],nz_msm[0], + nxlo_in[0],nxhi_in[0],nylo_in[0], + nyhi_in[0],nzlo_in[0],nzhi_in[0], + nxlo_out_all,nxhi_out_all,nylo_out_all, + nyhi_out_all,nzlo_out_all,nzhi_out_all); - gcall->setup(ngcall_buf1,ngcall_buf2); + gcall->set_caller_grid(nxlo_out[0],nxhi_out[0],nylo_out[0], + nyhi_out[0],nzlo_out[0],nzhi_out[0]); + + gcall->setup_comm(ngcall_buf1,ngcall_buf2); npergrid = 1; memory->destroy(gcall_buf1); memory->destroy(gcall_buf2); @@ -611,7 +618,7 @@ void MSM::allocate() // allocate memory for each grid level - for (int n=0; ndestroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]); memory->create3d_offset(qgrid[n],nzlo_out[n],nzhi_out[n], nylo_out[n],nyhi_out[n],nxlo_out[n],nxhi_out[n],"msm:qgrid"); @@ -620,26 +627,27 @@ void MSM::allocate() memory->create3d_offset(egrid[n],nzlo_out[n],nzhi_out[n], nylo_out[n],nyhi_out[n],nxlo_out[n],nxhi_out[n],"msm:egrid"); - // create commgrid object for rho and electric field communication + // one Grid3d per level, using level-specific comm for coarser grids + // use set_proc_neigh() b/c MSM excludes non-participating procs from owned/ghost comm if (active_flag[n]) { delete gc[n]; + + gc[n] = new Grid3d(lmp,world_levels[n],nx_msm[n],ny_msm[n],nz_msm[n], + nxlo_in[n],nxhi_in[n],nylo_in[n],nyhi_in[n],nzlo_in[n],nzhi_in[n], + nxlo_out[n],nxhi_out[n],nylo_out[n],nyhi_out[n],nzlo_out[n],nzhi_out[n]); + int **procneigh = procneigh_levels[n]; + gc[n]->set_proc_neighs(procneigh[0][0],procneigh[0][1],procneigh[1][0], + procneigh[1][1],procneigh[2][0],procneigh[2][1]); - gc[n] = new GridComm(lmp,world_levels[n],2,nx_msm[n],ny_msm[n],nz_msm[n], - nxlo_in[n],nxhi_in[n],nylo_in[n],nyhi_in[n], - nzlo_in[n],nzhi_in[n], - nxlo_out[n],nxhi_out[n],nylo_out[n],nyhi_out[n], - nzlo_out[n],nzhi_out[n], - procneigh[0][0],procneigh[0][1],procneigh[1][0], - procneigh[1][1],procneigh[2][0],procneigh[2][1]); - - gc[n]->setup(ngc_buf1[n],ngc_buf2[n]); + gc[n]->setup_comm(ngc_buf1[n],ngc_buf2[n]); npergrid = 1; memory->destroy(gc_buf1[n]); memory->destroy(gc_buf2[n]); memory->create(gc_buf1[n],npergrid*ngc_buf1[n],"msm:gc_buf1"); memory->create(gc_buf2[n],npergrid*ngc_buf2[n],"msm:gc_buf2"); + } else { delete gc[n]; memory->destroy(gc_buf1[n]); @@ -742,7 +750,7 @@ void MSM::allocate_levels() { ngrid = new int[levels]; - gc = new GridComm*[levels]; + gc = new Grid3d*[levels]; gc_buf1 = new double*[levels]; gc_buf2 = new double*[levels]; ngc_buf1 = new int[levels]; @@ -1158,19 +1166,25 @@ void MSM::set_grid_local() { // loop over grid levels - for (int n=0; ndestroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]); memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]); - // partition global grid across procs - // n xyz lo/hi in[] = lower/upper bounds of global grid this proc owns - // indices range from 0 to N-1 inclusive in each dim + // use Grid3d to partition each grid into owned cells on each proc + // assignment of ghost cells is done below + // Grid3d is called later in allocate() with owned+ghost bounds - comm->partition_grid(nx_msm[n],ny_msm[n],nz_msm[n],0.0, - nxlo_in[n],nxhi_in[n],nylo_in[n],nyhi_in[n], - nzlo_in[n],nzhi_in[n]); + gcall = new Grid3d(lmp,world,nx_msm[n],ny_msm[n],nz_msm[n]); + gcall->setup_grid(nxlo_in[n],nxhi_in[n],nylo_in[n], + nyhi_in[n],nzlo_in[n],nzhi_in[n], + nxlo_out[n],nxhi_out[n],nylo_out[n], + nyhi_out[n],nzlo_out[n],nzhi_out[n]); + delete gcall; + + // nlower/nupper = stencil size for mapping particles to grid nlower = -(order-1)/2; nupper = order/2; @@ -1193,22 +1207,22 @@ void MSM::set_grid_local() double yprd = prd[1]; double zprd = prd[2]; - // shift values for particle <-> grid mapping - // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 - // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of // global MSM grid that my particles can contribute charge to + // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 // effectively nlo_in,nhi_in + ghost cells // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest // position a particle in my box can be at // dist[3] = particle position bound = subbox + skin/2.0 // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping + // for n = 0, use a smaller ghost region for interpolation + // for n > 0, larger ghost region needed for direct sum and restriction/prolongation double dist[3]; double cuthalf = 0.0; - if (n == 0) cuthalf = 0.5*neighbor->skin; // only applies to finest grid + if (n == 0) cuthalf = 0.5*neighbor->skin; // only applies to finest grid dist[0] = dist[1] = dist[2] = cuthalf; - if (triclinic) kspacebbox(cuthalf,&dist[0]); + if (triclinic) MathExtra::tribbox(domain->h,cuthalf,&dist[0]); int nlo,nhi; @@ -1216,12 +1230,12 @@ void MSM::set_grid_local() nx_msm[n]/xprd + OFFSET) - OFFSET; nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) * nx_msm[n]/xprd + OFFSET) - OFFSET; + if (n == 0) { - // use a smaller ghost region for interpolation nxlo_out_all = nlo + nlower; nxhi_out_all = nhi + nupper; } - // a larger ghost region is needed for the direct sum and for restriction/prolongation + nxlo_out[n] = nlo + MIN(-order,nxlo_direct); nxhi_out[n] = nhi + MAX(order,nxhi_direct); @@ -1233,6 +1247,7 @@ void MSM::set_grid_local() nylo_out_all = nlo + nlower; nyhi_out_all = nhi + nupper; } + nylo_out[n] = nlo + MIN(-order,nylo_direct); nyhi_out[n] = nhi + MAX(order,nyhi_direct); @@ -1244,8 +1259,10 @@ void MSM::set_grid_local() nzlo_out_all = nlo + nlower; nzhi_out_all = nhi + nupper; } - // a hemisphere is used for direct sum interactions, - // so no ghosting is needed for direct sum in the -z direction + + // hemisphere is used for direct sum interactions + // so no ghosting is needed for direct sum in the -z direction + nzlo_out[n] = nlo - order; nzhi_out[n] = nhi + MAX(order,nzhi_direct); @@ -1253,7 +1270,6 @@ void MSM::set_grid_local() // skip reset of lo/hi for procs who do not own any grid cells if (domain->nonperiodic) { - if (!domain->xperiodic && nxlo_in[n] <= nxhi_in[n]) { if (nxlo_in[n] == 0) nxlo_in[n] = alpha[n]; nxlo_out[n] = MAX(nxlo_out[n],alpha[n]); @@ -1378,7 +1394,7 @@ void MSM::set_proc_grid(int n) called by fix balance b/c it changed sizes of processor sub-domains ------------------------------------------------------------------------- */ -void MSM::setup_grid() +void MSM::reset_grid() { // free all arrays previously allocated // pre-compute volume-dependent coeffs @@ -3393,7 +3409,7 @@ double MSM::memory_usage() // NOTE: Stan, fill in other memory allocations here - // all GridComm bufs + // all Grid3d bufs bytes += (double)(ngcall_buf1 + ngcall_buf2) * npergrid * sizeof(double); diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index 0758233121..bf41710a31 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -81,8 +81,8 @@ class MSM : public KSpace { int myloc[3]; // which proc I am in each dim int ***procneigh_levels; // my 6 neighboring procs, 0/1 = left/right - class GridComm *gcall; // GridComm class for finest level grid - class GridComm **gc; // GridComm classes for each hierarchical level + class Grid3d *gcall; // GridComm class for finest level grid + class Grid3d **gc; // GridComm classes for each hierarchical level double *gcall_buf1, *gcall_buf2; double **gc_buf1, **gc_buf2; @@ -100,7 +100,7 @@ class MSM : public KSpace { void set_grid_global(); void set_proc_grid(int); void set_grid_local(); - void setup_grid() override; + void reset_grid() override; double estimate_1d_error(double, double); double estimate_3d_error(); double estimate_total_error(); diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index f2a625ab10..4a8daedf10 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -19,7 +19,7 @@ #include "msm_cg.h" #include "atom.h" -#include "gridcomm.h" +#include "grid3d.h" #include "domain.h" #include "error.h" #include "force.h" @@ -52,7 +52,7 @@ MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp), void MSMCG::settings(int narg, char **arg) { if ((narg < 1) || (narg > 2)) - error->all(FLERR,"Illegal kspace_style msm/cg command"); + error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); // first argument is processed in parent class @@ -160,8 +160,8 @@ void MSMCG::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(GridComm::KSPACE,this,1,sizeof(double), - REVERSE_RHO,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid @@ -169,8 +169,8 @@ void MSMCG::compute(int eflag, int vflag) for (n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(GridComm::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); } @@ -182,16 +182,16 @@ void MSMCG::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(GridComm::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { // Here using MPI_Allreduce is cheaper than using commgrid @@ -201,8 +201,8 @@ void MSMCG::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -214,28 +214,28 @@ void MSMCG::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(GridComm::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(GridComm::KSPACE,this,1,sizeof(double), - FORWARD_AD,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(GridComm::KSPACE,this,6,sizeof(double), - FORWARD_AD_PERATOM,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index b4a906e9ee..3b1971de92 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -29,8 +29,9 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" +#include "math_extra.h" #include "math_special.h" #include "memory.h" #include "neighbor.h" @@ -161,8 +162,12 @@ PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp), void PPPM::settings(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command"); + if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); + accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + accuracy_relative, force->kspace_style); } /* ---------------------------------------------------------------------- @@ -291,7 +296,7 @@ void PPPM::init() // or overlap is allowed, then done // else reduce order and try again - GridComm *gctmp = nullptr; + gc = nullptr; int iteration = 0; while (order >= minorder) { @@ -304,23 +309,28 @@ void PPPM::init() set_grid_local(); if (overlap_allowed) break; - gctmp = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc->set_distance(0.5*neighbor->skin + qdist); + gc->set_stencil_atom(-nlower,nupper); + gc->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); int tmp1,tmp2; - gctmp->setup(tmp1,tmp2); - if (gctmp->ghost_adjacent()) break; - delete gctmp; + gc->setup_comm(tmp1,tmp2); + if (gc->ghost_adjacent()) break; + delete gc; order--; iteration++; } if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order"); - if (!overlap_allowed && !gctmp->ghost_adjacent()) + if (!overlap_allowed && !gc->ghost_adjacent()) error->all(FLERR,"PPPM grid stencil extends beyond nearest neighbor processor"); - if (gctmp) delete gctmp; + if (gc) delete gc; // adjust g_ewald @@ -330,6 +340,18 @@ void PPPM::init() double estimated_accuracy = final_accuracy(); + // allocate K-space dependent memory + // don't invoke allocate peratom() or group(), will be allocated when needed + + allocate(); + + // pre-compute Green's function denomiator expansion + // pre-compute 1d charge distribution coefficients + + compute_gf_denom(); + if (differentiation_flag == 1) compute_sf_precoeff(); + compute_rho_coeff(); + // print stats int ngrid_max,nfft_both_max; @@ -349,18 +371,6 @@ void PPPM::init() ngrid_max,nfft_both_max); utils::logmesg(lmp,mesg); } - - // allocate K-space dependent memory - // don't invoke allocate peratom() or group(), will be allocated when needed - - allocate(); - - // pre-compute Green's function denomiator expansion - // pre-compute 1d charge distribution coefficients - - compute_gf_denom(); - if (differentiation_flag == 1) compute_sf_precoeff(); - compute_rho_coeff(); } /* ---------------------------------------------------------------------- @@ -549,7 +559,7 @@ void PPPM::setup_triclinic() called by fix balance b/c it changed sizes of processor sub-domains ------------------------------------------------------------------------- */ -void PPPM::setup_grid() +void PPPM::reset_grid() { // free all arrays previously allocated @@ -634,8 +644,8 @@ void PPPM::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -649,21 +659,21 @@ void PPPM::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles @@ -738,6 +748,47 @@ void PPPM::compute(int eflag, int vflag) void PPPM::allocate() { + // create ghost grid object for rho and electric field communication + // returns local owned and ghost grid bounds + // setup communication patterns and buffers + + gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc->set_distance(0.5*neighbor->skin + qdist); + gc->set_stencil_atom(-nlower,nupper); + gc->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + + gc->setup_comm(ngc_buf1,ngc_buf2); + + if (differentiation_flag) npergrid = 1; + else npergrid = 3; + + memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); + memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); + + // tally local grid sizes + // ngrid = count of owned+ghost grid cells on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // same as count of owned grid cells + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_both = greater of nfft and nfft_brick + + ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * + (nzhi_out-nzlo_out+1); + + nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * + (nzhi_in-nzlo_in+1); + + nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * + (nzhi_fft-nzlo_fft+1); + + nfft_both = MAX(nfft,nfft_brick); + + // allocate distributed grid data + memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, nxlo_out,nxhi_out,"pppm:density_brick"); @@ -808,21 +859,6 @@ void PPPM::allocate() nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, 1,0,0,FFT_PRECISION,collective_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - - gc->setup(ngc_buf1,ngc_buf2); - - if (differentiation_flag) npergrid = 1; - else npergrid = 3; - - memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); - memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); } /* ---------------------------------------------------------------------- @@ -831,6 +867,10 @@ void PPPM::allocate() void PPPM::deallocate() { + delete gc; + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out); if (differentiation_flag == 1) { @@ -873,9 +913,6 @@ void PPPM::deallocate() delete fft1; delete fft2; delete remap; - delete gc; - memory->destroy(gc_buf1); - memory->destroy(gc_buf2); } /* ---------------------------------------------------------------------- @@ -1308,115 +1345,46 @@ double PPPM::final_accuracy() } /* ---------------------------------------------------------------------- - set local subset of PPPM/FFT grid that I own - n xyz lo/hi in = 3d brick that I own (inclusive) - n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive) - n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz) + set params which determine which owned and ghost cells this proc owns + Grid3d uses these params to partition grid + also partition FFT grid + n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz) ------------------------------------------------------------------------- */ void PPPM::set_grid_local() { - // partition global grid across procs - // n xyz lo/hi in = lower/upper bounds of global grid this proc owns - // indices range from 0 to N-1 inclusive in each dim + // shift values for particle <-> grid mapping depend on stencil order + // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 + // used in particle_map() and make_rho() and fieldforce() - comm->partition_grid(nx_pppm,ny_pppm,nz_pppm,slab_volfactor, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in); + if (order % 2) shift = OFFSET + 0.5; + else shift = OFFSET; - // nlower,nupper = stencil size for mapping particles to PPPM grid + if (order % 2) shiftone = 0.0; + else shiftone = 0.5; + + // nlower/nupper = stencil size for mapping particles to grid nlower = -(order-1)/2; nupper = order/2; - // shift values for particle <-> grid mapping - // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 + // shiftatom lo/hi are passed to Grid3d to determine ghost cell extents + // shiftatom_lo = min shift on lo side + // shiftatom_hi = max shift on hi side + // for PPPMStagger, stagger value (0.0 or 0.5) also affects this - if (order % 2) shift = OFFSET + 0.5; - else shift = OFFSET; - if (order % 2) shiftone = 0.0; - else shiftone = 0.5; - - // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of - // global PPPM grid that my particles can contribute charge to - // effectively nlo_in,nhi_in + ghost cells - // nlo,nhi = index of global grid pt to "lower left" of smallest/largest - // position a particle in my box can be at - // dist[3] = max particle position outside subbox = skin/2.0 + qdist - // qdist = offset due to TIP4P fictitious charge - // convert to triclinic if necessary - // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping - // for slab PPPM, assign z grid as if it were not extended - - double *prd,*sublo,*subhi; - - if (triclinic == 0) { - prd = domain->prd; - boxlo = domain->boxlo; - sublo = domain->sublo; - subhi = domain->subhi; - } else { - prd = domain->prd_lamda; - boxlo = domain->boxlo_lamda; - sublo = domain->sublo_lamda; - subhi = domain->subhi_lamda; - } - - double xprd = prd[0]; - double yprd = prd[1]; - double zprd = prd[2]; - double zprd_slab = zprd*slab_volfactor; - - double dist[3] = {0.0,0.0,0.0}; - double cuthalf = 0.5*neighbor->skin + qdist; - if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf; - else kspacebbox(cuthalf,&dist[0]); - - int nlo,nhi; - nlo = nhi = 0; - - nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) * - nx_pppm/xprd + shift) - OFFSET; - nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) * - nx_pppm/xprd + shift) - OFFSET; - nxlo_out = nlo + nlower; - nxhi_out = nhi + nupper; - - nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) * - ny_pppm/yprd + shift) - OFFSET; - nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) * - ny_pppm/yprd + shift) - OFFSET; - nylo_out = nlo + nlower; - nyhi_out = nhi + nupper; - - nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) * - nz_pppm/zprd_slab + shift) - OFFSET; - nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) * - nz_pppm/zprd_slab + shift) - OFFSET; - nzlo_out = nlo + nlower; - nzhi_out = nhi + nupper; - - if (stagger_flag) { - nxhi_out++; - nyhi_out++; - nzhi_out++; - } - - // for slab PPPM, change the grid boundary for processors at +z end - // to include the empty volume between periodically repeating slabs - // for slab PPPM, want charge data communicated from -z proc to +z proc, - // but not vice versa, also want field data communicated from +z proc to - // -z proc, but not vice versa - // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells) - // also insure no other procs use ghost cells beyond +z limit - // differnet logic for non-tiled vs tiled decomposition - - if (slabflag == 1) { - if (comm->layout != Comm::LAYOUT_TILED) { - if (comm->myloc[2] == comm->procgrid[2]-1) nzhi_in = nzhi_out = nz_pppm - 1; - } else { - if (comm->mysplit[2][1] == 1.0) nzhi_in = nzhi_out = nz_pppm - 1; - } - nzhi_out = MIN(nzhi_out,nz_pppm-1); + if ((order % 2) && !stagger_flag) { + shiftatom_lo = 0.5; + shiftatom_hi = 0.5; + } else if ((order % 2) && stagger_flag) { + shiftatom_lo = 0.5; + shiftatom_hi = 0.5 + 0.5; + } else if ((order % 2 == 0) && !stagger_flag) { + shiftatom_lo = 0.0; + shiftatom_hi = 0.0; + } else if ((order % 2 == 0) && stagger_flag) { + shiftatom_lo = 0.0; + shiftatom_hi = 0.0 + 0.5; } // x-pencil decomposition of FFT mesh @@ -1444,22 +1412,6 @@ void PPPM::set_grid_local() nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1; nzlo_fft = me_z*nz_pppm/npez_fft; nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1; - - // ngrid = count of PPPM grid pts owned by this proc, including ghosts - - ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * - (nzhi_out-nzlo_out+1); - - // count of FFT grids pts owned by this proc, without ghosts - // nfft = FFT points in x-pencil FFT decomposition on this proc - // nfft_brick = FFT points in 3d brick-decomposition on this proc - // nfft_both = greater of 2 values - - nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * - (nzhi_fft-nzlo_fft+1); - int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * - (nzhi_in-nzlo_in+1); - nfft_both = MAX(nfft,nfft_brick); } /* ---------------------------------------------------------------------- @@ -1907,7 +1859,7 @@ void PPPM::make_rho() // loop over my charges, add their contribution to nearby grid points // (nx,ny,nz) = global coords of grid pt to "lower left" of charge // (dx,dy,dz) = distance to "lower left" grid pt - // (mx,my,mz) = global coords of moving stencil pt + // (mx,my,mz) = global indices of moving stencil pt double *q = atom->q; double **x = atom->x; @@ -3055,7 +3007,7 @@ double PPPM::memory_usage() bytes += (double)2 * nfft_both * sizeof(FFT_SCALAR);; } - // two GridComm bufs + // two Grid3d bufs bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR); @@ -3115,8 +3067,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_A_brick; density_fft = density_A_fft; - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // group B @@ -3124,8 +3076,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_B_brick; density_fft = density_B_fft; - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // switch back pointers diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index f974f4eb3f..9d85399272 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -21,7 +21,7 @@ KSpaceStyle(pppm,PPPM); #define LMP_PPPM_H #include "kspace.h" -#include "lmpfftsettings.h" +#include "lmpfftsettings.h" // IWYU pragma: export namespace LAMMPS_NS { @@ -32,7 +32,7 @@ class PPPM : public KSpace { void settings(int, char **) override; void init() override; void setup() override; - void setup_grid() override; + void reset_grid() override; void compute(int, int) override; int timing_1d(int, double &) override; int timing_3d(int, double &) override; @@ -48,7 +48,7 @@ class PPPM : public KSpace { double volume; double delxinv, delyinv, delzinv, delvolinv; double h_x, h_y, h_z; - double shift, shiftone; + double shift, shiftone, shiftatom_lo, shiftatom_hi; int peratom_allocate_flag; int nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in; @@ -56,7 +56,7 @@ class PPPM : public KSpace { int nxlo_ghost, nxhi_ghost, nylo_ghost, nyhi_ghost, nzlo_ghost, nzhi_ghost; int nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft; int nlower, nupper; - int ngrid, nfft, nfft_both; + int ngrid, nfft_brick, nfft, nfft_both; FFT_SCALAR ***density_brick; FFT_SCALAR ***vdx_brick, ***vdy_brick, ***vdz_brick; @@ -80,7 +80,7 @@ class PPPM : public KSpace { class FFT3d *fft1, *fft2; class Remap *remap; - class GridComm *gc; + class Grid3d *gc; FFT_SCALAR *gc_buf1, *gc_buf2; int ngc_buf1, ngc_buf2, npergrid; diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index 8d826fce7f..845abe0078 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -21,7 +21,8 @@ #include "atom.h" #include "domain.h" #include "error.h" -#include "gridcomm.h" +#include "force.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" #include "neighbor.h" @@ -59,7 +60,7 @@ PPPMCG::PPPMCG(LAMMPS *lmp) : PPPM(lmp), void PPPMCG::settings(int narg, char **arg) { if ((narg < 1) || (narg > 2)) - error->all(FLERR,"Illegal kspace_style pppm/cg command"); + error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); // first argument is processed in parent class @@ -177,8 +178,8 @@ void PPPMCG::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -192,21 +193,21 @@ void PPPMCG::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index e13ade879b..a01ffea1dc 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -24,10 +24,11 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" +#include "neighbor.h" #include "pair.h" #include "remap_wrap.h" #include "update.h" @@ -186,7 +187,7 @@ void PPPMDipole::init() // or overlap is allowed, then done // else reduce order and try again - GridComm *gctmp = nullptr; + gc_dipole = nullptr; int iteration = 0; while (order >= minorder) { @@ -199,23 +200,28 @@ void PPPMDipole::init() set_grid_local(); if (overlap_allowed) break; - gctmp = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + gc_dipole = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc_dipole->set_distance(0.5*neighbor->skin + qdist); + gc_dipole->set_stencil_atom(-nlower,nupper); + gc_dipole->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc_dipole->set_zfactor(slab_volfactor); + + gc_dipole->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); int tmp1,tmp2; - gctmp->setup(tmp1,tmp2); - if (gctmp->ghost_adjacent()) break; - delete gctmp; + gc_dipole->setup_comm(tmp1,tmp2); + if (gc_dipole->ghost_adjacent()) break; + delete gc_dipole; order--; iteration++; } if (order < minorder) error->all(FLERR,"PPPMDipole order < minimum allowed order"); - if (!overlap_allowed && !gctmp->ghost_adjacent()) + if (!overlap_allowed && !gc_dipole->ghost_adjacent()) error->all(FLERR,"PPPMDipole grid stencil extends beyond nearest neighbor processor"); - if (gctmp) delete gctmp; + if (gc_dipole) delete gc_dipole; // adjust g_ewald @@ -225,6 +231,17 @@ void PPPMDipole::init() double estimated_accuracy = final_accuracy_dipole(); + // allocate K-space dependent memory + // don't invoke allocate peratom(), will be allocated when needed + + allocate(); + + // pre-compute Green's function denomiator expansion + // pre-compute 1d charge distribution coefficients + + compute_gf_denom(); + compute_rho_coeff(); + // print stats int ngrid_max,nfft_both_max; @@ -244,17 +261,6 @@ void PPPMDipole::init() ngrid_max,nfft_both_max); utils::logmesg(lmp,mesg); } - - // allocate K-space dependent memory - // don't invoke allocate peratom(), will be allocated when needed - - allocate(); - - // pre-compute Green's function denomiator expansion - // pre-compute 1d charge distribution coefficients - - compute_gf_denom(); - compute_rho_coeff(); } /* ---------------------------------------------------------------------- @@ -354,7 +360,7 @@ void PPPMDipole::setup() called by fix balance b/c it changed sizes of processor sub-domains ------------------------------------------------------------------------- */ -void PPPMDipole::setup_grid() +void PPPMDipole::reset_grid() { // free all arrays previously allocated @@ -439,8 +445,8 @@ void PPPMDipole::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc_dipole->reverse_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - REVERSE_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->reverse_comm(Grid3d::KSPACE,this,REVERSE_MU,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_dipole(); // compute potential gradient on my FFT grid and @@ -453,14 +459,14 @@ void PPPMDipole::compute(int eflag, int vflag) // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks - gc_dipole->forward_comm(GridComm::KSPACE,this,9,sizeof(FFT_SCALAR), - FORWARD_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->forward_comm(Grid3d::KSPACE,this,FORWARD_MU,9,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) - gc_dipole->forward_comm(GridComm::KSPACE,this,18,sizeof(FFT_SCALAR), - FORWARD_MU_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->forward_comm(Grid3d::KSPACE,this,FORWARD_MU_PERATOM,18,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // calculate the force on my particles @@ -526,6 +532,46 @@ void PPPMDipole::compute(int eflag, int vflag) void PPPMDipole::allocate() { + // create ghost grid object for rho and electric field communication + // returns local owned and ghost grid bounds + // setup communication patterns and buffers + + gc_dipole = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc_dipole->set_distance(0.5*neighbor->skin + qdist); + gc_dipole->set_stencil_atom(-nlower,nupper); + gc_dipole->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc_dipole->set_zfactor(slab_volfactor); + + gc_dipole->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + + gc_dipole->setup_comm(ngc_buf1,ngc_buf2); + + npergrid = 9; + + memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); + memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); + + // tally local grid sizes + // ngrid = count of owned+ghost grid cells on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // same as count of owned grid cells + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_both = greater of nfft and nfft_brick + + ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * + (nzhi_out-nzlo_out+1); + + nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * + (nzhi_in-nzlo_in+1); + + nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * + (nzhi_fft-nzlo_fft+1); + + nfft_both = MAX(nfft,nfft_brick); + + // allocate distributed grid data + memory->create3d_offset(densityx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out, nxlo_out,nxhi_out,"pppm_dipole:densityx_brick_dipole"); memory->create3d_offset(densityy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out, @@ -599,20 +645,6 @@ void PPPMDipole::allocate() nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, 1,0,0,FFT_PRECISION,collective_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc_dipole = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - - gc_dipole->setup(ngc_buf1,ngc_buf2); - - npergrid = 9; - - memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); - memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); } /* ---------------------------------------------------------------------- @@ -621,6 +653,11 @@ void PPPMDipole::allocate() void PPPMDipole::deallocate() { + delete gc_dipole; + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + gc_buf1 = gc_buf2 = nullptr; + memory->destroy3d_offset(densityx_brick_dipole,nzlo_out,nylo_out,nxlo_out); memory->destroy3d_offset(densityy_brick_dipole,nzlo_out,nylo_out,nxlo_out); memory->destroy3d_offset(densityz_brick_dipole,nzlo_out,nylo_out,nxlo_out); @@ -643,7 +680,12 @@ void PPPMDipole::deallocate() memory->destroy(work3); memory->destroy(work4); - delete gc_dipole; + delete fft1; + delete fft2; + delete remap; + + fft1 = fft2 = nullptr; + remap = nullptr; } /* ---------------------------------------------------------------------- @@ -2517,7 +2559,7 @@ double PPPMDipole::memory_usage() if (peratom_allocate_flag) bytes += (double)21 * nbrick * sizeof(FFT_SCALAR); - // two GridComm bufs + // two Grid3d bufs bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR); diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index 6affdf96ea..edc969b0f3 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -30,7 +30,7 @@ class PPPMDipole : public PPPM { ~PPPMDipole() override; void init() override; void setup() override; - void setup_grid() override; + void reset_grid() override; void compute(int, int) override; int timing_1d(int, double &) override; int timing_3d(int, double &) override; @@ -70,7 +70,7 @@ class PPPMDipole : public PPPM { FFT_SCALAR *work3, *work4; FFT_SCALAR *densityx_fft_dipole, *densityy_fft_dipole, *densityz_fft_dipole; - class GridComm *gc_dipole; + class Grid3d *gc_dipole; int only_dipole_flag; double musum, musqsum, mu2; diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 4551347482..e96378180a 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -23,9 +23,10 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" +#include "neighbor.h" #include "pair.h" #include "update.h" @@ -171,7 +172,7 @@ void PPPMDipoleSpin::init() // or overlap is allowed, then done // else reduce order and try again - GridComm *gctmp = nullptr; + gc_dipole = nullptr; int iteration = 0; while (order >= minorder) { @@ -184,23 +185,28 @@ void PPPMDipoleSpin::init() set_grid_local(); if (overlap_allowed) break; - gctmp = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + gc_dipole = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc_dipole->set_distance(0.5*neighbor->skin + qdist); + gc_dipole->set_stencil_atom(-nlower,nupper); + gc_dipole->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc_dipole->set_zfactor(slab_volfactor); + + gc_dipole->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); int tmp1,tmp2; - gctmp->setup(tmp1,tmp2); - if (gctmp->ghost_adjacent()) break; - delete gctmp; + gc_dipole->setup_comm(tmp1,tmp2); + if (gc_dipole->ghost_adjacent()) break; + delete gc_dipole; order--; iteration++; } if (order < minorder) error->all(FLERR,"PPPMDipoleSpin order < minimum allowed order"); - if (!overlap_allowed && !gctmp->ghost_adjacent()) + if (!overlap_allowed && !gc_dipole->ghost_adjacent()) error->all(FLERR,"PPPMDipoleSpin grid stencil extends beyond nearest neighbor processor"); - if (gctmp) delete gctmp; + if (gc_dipole) delete gc_dipole; // adjust g_ewald @@ -296,8 +302,8 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc_dipole->reverse_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - REVERSE_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->reverse_comm(Grid3d::KSPACE,this,REVERSE_MU,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_dipole(); // compute potential gradient on my FFT grid and @@ -310,14 +316,14 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks - gc_dipole->forward_comm(GridComm::KSPACE,this,9,sizeof(FFT_SCALAR), - FORWARD_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->forward_comm(Grid3d::KSPACE,this,FORWARD_MU,9,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) - gc->forward_comm(GridComm::KSPACE,this,18,sizeof(FFT_SCALAR), - FORWARD_MU_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_MU_PERATOM,18,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // calculate the force on my particles diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index d27986ffb8..9d712cf4d1 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -27,7 +27,7 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" #include "neighbor.h" @@ -228,8 +228,12 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp), void PPPMDisp::settings(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command"); + if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); + accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + accuracy_relative, force->kspace_style); } /* ---------------------------------------------------------------------- @@ -389,8 +393,8 @@ void PPPMDisp::init() alpha = qdist / (cos(0.5*theta) * blen); } - //if g_ewald and g_ewald_6 have not been specified, set some initial value - // to avoid problems when calculating the energies! + // if g_ewald and g_ewald_6 have not been specified, + // set some initial value, to avoid problems when calculating the energies! if (!gewaldflag) g_ewald = 1; if (!gewaldflag_6) g_ewald_6 = 1; @@ -407,10 +411,13 @@ void PPPMDisp::init() if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute; else accuracy = accuracy_relative * two_charge_force; + double acc; + double acc_6,acc_real_6,acc_kspace_6; + int iteration = 0; if (function[0]) { - GridComm *gctmp = nullptr; + gc = nullptr; while (order >= minorder) { if (iteration && me == 0) @@ -420,77 +427,55 @@ void PPPMDisp::init() // set grid for dispersion interaction and coulomb interactions - set_grid(); + set_grid_global(); if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET) - error->all(FLERR,"PPPMDisp Coulomb grid is too large"); + error->all(FLERR,"PPPMDisp Coulomb grid is too large"); - set_fft_parameters(nx_pppm,ny_pppm,nz_pppm, - nxlo_fft,nylo_fft,nzlo_fft, - nxhi_fft,nyhi_fft,nzhi_fft, - nxlo_in,nylo_in,nzlo_in, - nxhi_in,nyhi_in,nzhi_in, - nxlo_out,nylo_out,nzlo_out, - nxhi_out,nyhi_out,nzhi_out, - nlower,nupper, - ngrid,nfft,nfft_both, - shift,shiftone,order); + set_grid_local(order,nx_pppm,ny_pppm,nz_pppm, + shift,shiftone,shiftatom_lo,shiftatom_hi, + nlower,nupper, + nxlo_fft,nylo_fft,nzlo_fft, + nxhi_fft,nyhi_fft,nzhi_fft); if (overlap_allowed) break; - gctmp = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc->set_distance(0.5*neighbor->skin + qdist); + gc->set_stencil_atom(-nlower,nupper); + gc->set_shift_atom(shiftatom_lo,shiftatom_lo); + gc->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); int tmp1,tmp2; - gctmp->setup(tmp1,tmp2); - if (gctmp->ghost_adjacent()) break; - delete gctmp; + gc->setup_comm(tmp1,tmp2); + if (gc->ghost_adjacent()) break; + delete gc; order--; } if (order < minorder) error->all(FLERR,"Coulomb PPPMDisp order has been reduced below minorder"); - if (!overlap_allowed && !gctmp->ghost_adjacent()) + if (!overlap_allowed && !gc->ghost_adjacent()) error->all(FLERR,"PPPMDisp grid stencil extends beyond nearest neighbor processor"); - if (gctmp) delete gctmp; + if (gc) delete gc; // adjust g_ewald if (!gewaldflag) adjust_gewald(); - // calculate the final accuracy + // calculate the final Coulomb accuracy - double acc = final_accuracy(); - - // print stats - - int ngrid_max,nfft_both_max; - MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world); - MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); - - if (me == 0) { - std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {:.16g}\n", - g_ewald); - mesg += fmt::format(" Coulomb grid = {} {} {}\n", - nx_pppm,ny_pppm,nz_pppm); - mesg += fmt::format(" Coulomb stencil order = {}\n",order); - mesg += fmt::format(" Coulomb estimated absolute RMS force accuracy " - "= {:.8g}\n",acc); - mesg += fmt::format(" Coulomb estimated relative force accuracy = {:.8g}\n", - acc/two_charge_force); - mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; - mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", - ngrid_max,nfft_both_max); - utils::logmesg(lmp,mesg); - } + acc = final_accuracy(); } iteration = 0; if (function[1] + function[2] + function[3]) { - GridComm *gctmp = nullptr; + gc6 = nullptr; while (order_6 >= minorder) { if (iteration && me == 0) @@ -498,34 +483,32 @@ void PPPMDisp::init() "b/c stencil extends beyond neighbor processor"); iteration++; - set_grid_6(); + set_grid_global_6(); if (nx_pppm_6 >= OFFSET || ny_pppm_6 >= OFFSET || nz_pppm_6 >= OFFSET) - error->all(FLERR,"PPPMDisp Dispersion grid is too large"); + error->all(FLERR,"PPPMDisp Dispersion grid is too large"); - set_fft_parameters(nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nylo_fft_6,nzlo_fft_6, - nxhi_fft_6,nyhi_fft_6,nzhi_fft_6, - nxlo_in_6,nylo_in_6,nzlo_in_6, - nxhi_in_6,nyhi_in_6,nzhi_in_6, - nxlo_out_6,nylo_out_6,nzlo_out_6, - nxhi_out_6,nyhi_out_6,nzhi_out_6, - nlower_6,nupper_6, - ngrid_6,nfft_6,nfft_both_6, - shift_6,shiftone_6,order_6); + set_grid_local(order_6,nx_pppm_6,ny_pppm_6,nz_pppm_6, + shift_6,shiftone_6,shiftatom_lo_6,shiftatom_hi_6, + nlower_6,nupper_6, + nxlo_fft_6,nylo_fft_6,nzlo_fft_6, + nxhi_fft_6,nyhi_fft_6,nzhi_fft_6); if (overlap_allowed) break; - gctmp = new GridComm(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6, - nzlo_in_6,nzhi_in_6, - nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6, - nzlo_out_6,nzhi_out_6); + gc6 = new Grid3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6); + gc6->set_distance(0.5*neighbor->skin + qdist); + gc6->set_stencil_atom(-nlower_6,nupper_6); + gc6->set_shift_atom(shiftatom_lo_6,shiftatom_hi_6); + gc6->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, + nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6,nzlo_out_6,nzhi_out_6); int tmp1,tmp2; - gctmp->setup(tmp1,tmp2); - if (gctmp->ghost_adjacent()) break; - delete gctmp; + gc6->setup_comm(tmp1,tmp2); + if (gc6->ghost_adjacent()) break; + delete gc6; order_6--; } @@ -533,41 +516,17 @@ void PPPMDisp::init() if (order_6 < minorder) error->all(FLERR,"Dispersion PPPMDisp order has been " "reduced below minorder"); - if (!overlap_allowed && !gctmp->ghost_adjacent()) + if (!overlap_allowed && !gc6->ghost_adjacent()) error->all(FLERR,"Dispersion PPPMDisp grid stencil extends beyond nearest neighbor proc"); - if (gctmp) delete gctmp; + if (gc6) delete gc6; // adjust g_ewald_6 - if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6) - adjust_gewald_6(); + if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6) adjust_gewald_6(); - // calculate the final accuracy + // calculate the final displerson accuracy - double acc,acc_real,acc_kspace; - final_accuracy_6(acc,acc_real,acc_kspace); - - // print stats - - int ngrid_6_max,nfft_both_6_max; - MPI_Allreduce(&ngrid_6,&ngrid_6_max,1,MPI_INT,MPI_MAX,world); - MPI_Allreduce(&nfft_both_6,&nfft_both_6_max,1,MPI_INT,MPI_MAX,world); - - if (me == 0) { - std::string mesg = fmt::format(" Dispersion G vector (1/distance)= " - "{:.16}\n",g_ewald_6); - mesg += fmt::format(" Dispersion grid = {} {} {}\n", - nx_pppm_6,ny_pppm_6,nz_pppm_6); - mesg += fmt::format(" Dispersion stencil order = {}\n",order_6); - mesg += fmt::format(" Dispersion estimated absolute RMS force accuracy " - "= {:.8}\n",acc); - mesg += fmt::format(" Dispersion estimated relative force accuracy " - "= {:.8}\n",acc/two_charge_force); - mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; - mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", - ngrid_6_max,nfft_both_6_max); - utils::logmesg(lmp,mesg); - } + final_accuracy_6(acc_6,acc_real_6,acc_kspace_6); } // allocate K-space dependent memory @@ -597,6 +556,54 @@ void PPPMDisp::init() sf_precoeff1_6,sf_precoeff2_6,sf_precoeff3_6, sf_precoeff4_6,sf_precoeff5_6,sf_precoeff6_6); } + + // print Coulomb stats + + if (function[0]) { + int ngrid_max,nfft_both_max; + MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world); + MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); + + if (me == 0) { + std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {:.16g}\n", + g_ewald); + mesg += fmt::format(" Coulomb grid = {} {} {}\n", + nx_pppm,ny_pppm,nz_pppm); + mesg += fmt::format(" Coulomb stencil order = {}\n",order); + mesg += fmt::format(" Coulomb estimated absolute RMS force accuracy " + "= {:.8g}\n",acc); + mesg += fmt::format(" Coulomb estimated relative force accuracy = {:.8g}\n", + acc/two_charge_force); + mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; + mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", + ngrid_max,nfft_both_max); + utils::logmesg(lmp,mesg); + } + } + + // print dipserion stats + + if (function[1] + function[2] + function[3]) { + int ngrid_6_max,nfft_both_6_max; + MPI_Allreduce(&ngrid_6,&ngrid_6_max,1,MPI_INT,MPI_MAX,world); + MPI_Allreduce(&nfft_both_6,&nfft_both_6_max,1,MPI_INT,MPI_MAX,world); + + if (me == 0) { + std::string mesg = fmt::format(" Dispersion G vector (1/distance)= " + "{:.16}\n",g_ewald_6); + mesg += fmt::format(" Dispersion grid = {} {} {}\n", + nx_pppm_6,ny_pppm_6,nz_pppm_6); + mesg += fmt::format(" Dispersion stencil order = {}\n",order_6); + mesg += fmt::format(" Dispersion estimated absolute RMS force accuracy " + "= {:.8}\n",acc_6); + mesg += fmt::format(" Dispersion estimated relative force accuracy " + "= {:.8}\n",acc_6/two_charge_force); + mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; + mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", + ngrid_6_max,nfft_both_6_max); + utils::logmesg(lmp,mesg); + } + } } /* ---------------------------------------------------------------------- @@ -791,7 +798,7 @@ void PPPMDisp::setup() called by fix balance b/c it changed sizes of processor sub-domains ------------------------------------------------------------------------- */ -void PPPMDisp::setup_grid() +void PPPMDisp::reset_grid() { // free all arrays previously allocated @@ -801,28 +808,18 @@ void PPPMDisp::setup_grid() // reset portion of global grid that each proc owns if (function[0]) - set_fft_parameters(nx_pppm,ny_pppm,nz_pppm, - nxlo_fft,nylo_fft,nzlo_fft, - nxhi_fft,nyhi_fft,nzhi_fft, - nxlo_in,nylo_in,nzlo_in, - nxhi_in,nyhi_in,nzhi_in, - nxlo_out,nylo_out,nzlo_out, - nxhi_out,nyhi_out,nzhi_out, - nlower,nupper, - ngrid,nfft,nfft_both, - shift,shiftone,order); + set_grid_local(order,nx_pppm,ny_pppm,nz_pppm, + shift,shiftone,shiftatom_lo,shiftatom_hi, + nlower,nupper, + nxlo_fft,nylo_fft,nzlo_fft, + nxhi_fft,nyhi_fft,nzhi_fft); if (function[1] + function[2] + function[3]) - set_fft_parameters(nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nylo_fft_6,nzlo_fft_6, - nxhi_fft_6,nyhi_fft_6,nzhi_fft_6, - nxlo_in_6,nylo_in_6,nzlo_in_6, - nxhi_in_6,nyhi_in_6,nzhi_in_6, - nxlo_out_6,nylo_out_6,nzlo_out_6, - nxhi_out_6,nyhi_out_6,nzhi_out_6, - nlower_6,nupper_6, - ngrid_6,nfft_6,nfft_both_6, - shift_6,shiftone_6,order_6); + set_grid_local(order_6,nx_pppm_6,ny_pppm_6,nz_pppm_6, + shift_6,shiftone_6,shiftatom_lo_6,shiftatom_hi_6, + nlower_6,nupper_6, + nxlo_fft_6,nylo_fft_6,nzlo_fft_6, + nxhi_fft_6,nyhi_fft_6,nzhi_fft_6); // reallocate K-space dependent memory // check if grid communication is now overlapping if not allowed @@ -923,8 +920,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_c(); - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in, density_brick,density_fft,work1,remap); @@ -938,14 +935,14 @@ void PPPMDisp::compute(int eflag, int vflag) virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ad(); if (vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1,work2,density_fft,fft1,fft2, @@ -957,14 +954,14 @@ void PPPMDisp::compute(int eflag, int vflag) vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ik(); if (evflag_atom) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_c_peratom(); @@ -981,8 +978,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_g(); - gc6->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6, density_brick_g,density_fft_g,work1_6,remap_6); @@ -997,14 +994,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ad(); if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_GEOM,6,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6,work2_6,density_fft_g,fft1_6,fft2_6, @@ -1017,14 +1014,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_GEOM,3,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ik(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_GEOM,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_g_peratom(); @@ -1041,8 +1038,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_a(); - gc6->reverse_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - REVERSE_RHO_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_a(); @@ -1071,14 +1068,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_AD_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ad(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,42,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_ARITH,42,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6,work2_6,density_fft_a3,fft1_6,fft2_6, @@ -1112,14 +1109,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(GridComm::KSPACE,this,21,sizeof(FFT_SCALAR), - FORWARD_IK_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_ARITH,21,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ik(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,49,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_ARITH,49,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_a_peratom(); @@ -1136,8 +1133,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_none(); - gc6->reverse_comm(GridComm::KSPACE,this,nsplit_alloc,sizeof(FFT_SCALAR), - REVERSE_RHO_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_NONE,nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -1151,14 +1148,14 @@ void PPPMDisp::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,1*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_NONE,1*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ad(); if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_NONE,6*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { int n = 0; @@ -1171,14 +1168,14 @@ void PPPMDisp::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,3*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_NONE,3*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ik(); if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_NONE,7*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_none_peratom(); @@ -1682,7 +1679,53 @@ int PPPMDisp::check_convergence(double** A, double** Q, double** A0, void _noopt PPPMDisp::allocate() { + // -------------------------------------- + // Coulomb grids + // -------------------------------------- + if (function[0]) { + + // create ghost grid object for rho and electric field communication + // returns local owned and ghost grid bounds + // setup communication patterns and buffers + + gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm); + gc->set_distance(0.5*neighbor->skin + qdist); + gc->set_stencil_atom(-nlower,nupper); + gc->set_shift_atom(shiftatom_lo,shiftatom_hi); + gc->set_zfactor(slab_volfactor); + + gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + + gc->setup_comm(ngc_buf1,ngc_buf2); + + if (differentiation_flag) npergrid = 1; + else npergrid = 3; + + memory->create(gc_buf1,npergrid*ngc_buf1,"pppm/disp:gc_buf1"); + memory->create(gc_buf2,npergrid*ngc_buf2,"pppm/disp:gc_buf2"); + + // tally local grid sizes + // ngrid = count of owned+ghost grid cells on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // same as count of owned grid cells + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_both = greater of nfft and nfft_brick + + ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * + (nzhi_out-nzlo_out+1); + + nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * + (nzhi_in-nzlo_in+1); + + nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * + (nzhi_fft-nzlo_fft+1); + + nfft_both = MAX(nfft,nfft_brick); + + // allocate distributed grid data + memory->create(work1,2*nfft_both,"pppm/disp:work1"); memory->create(work2,2*nfft_both,"pppm/disp:work2"); @@ -1707,6 +1750,8 @@ void _noopt PPPMDisp::allocate() memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, nxlo_out,nxhi_out,"pppm/disp:density_brick"); + memory->create(density_fft,nfft_both,"pppm/disp:density_fft"); + if (differentiation_flag == 1) { memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, nxlo_out,nxhi_out,"pppm/disp:u_brick"); @@ -1725,7 +1770,11 @@ void _noopt PPPMDisp::allocate() memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, nxlo_out,nxhi_out,"pppm/disp:vdz_brick"); } - memory->create(density_fft,nfft_both,"pppm/disp:density_fft"); + + // create 2 FFTs and a Remap + // 1st FFT keeps data in FFT decomposition + // 2nd FFT returns data in 3d brick decomposition + // remap takes data from 3d brick to FFT decomposition int tmp; @@ -1743,23 +1792,91 @@ void _noopt PPPMDisp::allocate() nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, 1,0,0,FFT_PRECISION,collective_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - - gc->setup(ngc_buf1,ngc_buf2); - - if (differentiation_flag) npergrid = 1; - else npergrid = 3; - - memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); - memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); } + // -------------------------------------- + // allocations common to all dispersion options + // -------------------------------------- + + if (function[1] + function[2] + function[3]) { + + // create ghost grid object for dispersion communication + // returns local owned and ghost grid bounds + // setup communication patterns and buffers + + gc6 = new Grid3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6); + gc6->set_distance(0.5*neighbor->skin + qdist); + gc6->set_stencil_atom(-nlower_6,nupper_6); + gc6->set_shift_atom(shiftatom_lo_6,shiftatom_hi_6); + gc6->set_zfactor(slab_volfactor); + + gc6->setup_grid(nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, + nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6,nzlo_out_6,nzhi_out_6); + + gc6->setup_comm(ngc6_buf1,ngc6_buf2); + + if (function[1]) { + if (differentiation_flag) npergrid6 = 1; + else npergrid6 = 3; + } else if (function[2]) { + if (differentiation_flag) npergrid6 = 7; + else npergrid6 = 21; + } else if (function[3]) { + if (differentiation_flag) npergrid6 = 1*nsplit_alloc; + else npergrid6 = 3*nsplit_alloc; + } + + memory->create(gc6_buf1,npergrid6*ngc6_buf1,"pppm:gc_buf1"); + memory->create(gc6_buf2,npergrid6*ngc6_buf2,"pppm:gc_buf2"); + + // tally local grid sizes + // ngrid = count of owned+ghost grid cells on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // same as count of owned grid cells + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_both = greater of nfft and nfft_brick + + ngrid_6 = (nxhi_out_6-nxlo_out_6+1) * (nyhi_out_6-nylo_out_6+1) * + (nzhi_out_6-nzlo_out_6+1); + + nfft_brick_6 = (nxhi_in_6-nxlo_in_6+1) * (nyhi_in_6-nylo_in_6+1) * + (nzhi_in_6-nzlo_in_6+1); + + nfft_6 = (nxhi_fft_6-nxlo_fft_6+1) * (nyhi_fft_6-nylo_fft_6+1) * + (nzhi_fft_6-nzlo_fft_6+1); + + nfft_both_6 = MAX(nfft_6,nfft_brick_6); + + // create 2 FFTs and a Remap + // 1st FFT keeps data in FFT decomposition + // 2nd FFT returns data in 3d brick decomposition + // remap takes data from 3d brick to FFT decomposition + + int tmp; + + fft1_6 = + new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, + nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, + nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, + 0,0,&tmp,collective_flag); + + fft2_6 = + new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, + nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, + nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, + 0,0,&tmp,collective_flag); + + remap_6 = + new Remap(lmp,world, + nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, + nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, + 1,0,0,FFT_PRECISION,collective_flag); + } + + // -------------------------------------- + // dispersion grids with geometric mixing + // -------------------------------------- + if (function[1]) { memory->create(work1_6,2*nfft_both_6,"pppm/disp:work1_6"); memory->create(work2_6,2*nfft_both_6,"pppm/disp:work2_6"); @@ -1786,6 +1903,8 @@ void _noopt PPPMDisp::allocate() memory->create3d_offset(density_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_g"); + memory->create(density_fft_g,nfft_both_6,"pppm/disp:density_fft_g"); + if (differentiation_flag == 1) { memory->create3d_offset(u_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_g"); @@ -1805,45 +1924,12 @@ void _noopt PPPMDisp::allocate() memory->create3d_offset(vdz_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_g"); } - memory->create(density_fft_g,nfft_both_6,"pppm/disp:density_fft_g"); - - int tmp; - - fft1_6 = - new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - 0,0,&tmp,collective_flag); - - fft2_6 = - new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - 0,0,&tmp,collective_flag); - - remap_6 = - new Remap(lmp,world, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - 1,0,0,FFT_PRECISION,collective_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc6 = - new GridComm(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6,nzlo_out_6,nzhi_out_6); - - gc6->setup(ngc6_buf1,ngc6_buf2); - - if (differentiation_flag) npergrid6 = 1; - else npergrid6 = 3; - - memory->create(gc6_buf1,npergrid6*ngc6_buf1,"pppm:gc_buf1"); - memory->create(gc6_buf2,npergrid6*ngc6_buf2,"pppm:gc_buf2"); } + // -------------------------------------- + // dispersion grids with arithmetic mixing + // -------------------------------------- + if (function[2]) { memory->create(work1_6,2*nfft_both_6,"pppm/disp:work1_6"); memory->create(work2_6,2*nfft_both_6,"pppm/disp:work2_6"); @@ -1972,41 +2058,12 @@ void _noopt PPPMDisp::allocate() memory->create3d_offset(vdz_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a6"); } - - int tmp; - - fft1_6 = new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - 0,0,&tmp,collective_flag); - - fft2_6 = new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - 0,0,&tmp,collective_flag); - - remap_6 = new Remap(lmp,world, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - 1,0,0,FFT_PRECISION,collective_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc6 = - new GridComm(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6,nzlo_out_6,nzhi_out_6); - - gc6->setup(ngc6_buf1,ngc6_buf2); - - if (differentiation_flag) npergrid6 = 7; - else npergrid6 = 21; - - memory->create(gc6_buf1,npergrid6*ngc6_buf1,"pppm:gc_buf1"); - memory->create(gc6_buf2,npergrid6*ngc6_buf2,"pppm:gc_buf2"); } + // -------------------------------------- + // dispersion grids with no mixing + // -------------------------------------- + if (function[3]) { memory->create(work1_6,2*nfft_both_6,"pppm/disp:work1_6"); memory->create(work2_6,2*nfft_both_6,"pppm/disp:work2_6"); @@ -2034,6 +2091,9 @@ void _noopt PPPMDisp::allocate() memory->create4d_offset(density_brick_none,nsplit_alloc, nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_none"); + memory->create(density_fft_none,nsplit_alloc,nfft_both_6, + "pppm/disp:density_fft_none"); + if (differentiation_flag == 1) { memory->create4d_offset(u_brick_none,nsplit_alloc, nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, @@ -2057,41 +2117,6 @@ void _noopt PPPMDisp::allocate() nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_none"); } - memory->create(density_fft_none,nsplit_alloc,nfft_both_6, - "pppm/disp:density_fft_none"); - - int tmp; - - fft1_6 = new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - 0,0,&tmp,collective_flag); - - fft2_6 = new FFT3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - 0,0,&tmp,collective_flag); - - remap_6 = new Remap(lmp,world, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - nxlo_fft_6,nxhi_fft_6,nylo_fft_6,nyhi_fft_6,nzlo_fft_6,nzhi_fft_6, - 1,0,0,FFT_PRECISION,collective_flag); - - // create ghost grid object for rho and electric field communication - // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - - gc6 = - new GridComm(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6, - nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6, - nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6,nzlo_out_6,nzhi_out_6); - - gc6->setup(ngc6_buf1,ngc6_buf2); - - if (differentiation_flag) npergrid6 = 1*nsplit_alloc; - else npergrid6 = 3*nsplit_alloc; - - memory->create(gc6_buf1,npergrid6*ngc6_buf1,"pppm:gc6_buf1"); - memory->create(gc6_buf2,npergrid6*ngc6_buf2,"pppm:gc6_buf2"); } } @@ -2104,6 +2129,10 @@ void PPPMDisp::allocate_peratom() { peratom_allocate_flag = 1; + // -------------------------------------- + // Coulomb grids + // -------------------------------------- + if (function[0]) { if (differentiation_flag != 1) memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, @@ -2133,6 +2162,10 @@ void PPPMDisp::allocate_peratom() memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); } + // -------------------------------------- + // dispersion grids with geometric mixing + // -------------------------------------- + if (function[1]) { if (differentiation_flag != 1 ) memory->create3d_offset(u_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, @@ -2162,6 +2195,10 @@ void PPPMDisp::allocate_peratom() memory->create(gc6_buf2,npergrid6*ngc6_buf2,"pppm:gc6_buf2"); } + // -------------------------------------- + // dispersion grids with arithmetic mixing + // -------------------------------------- + if (function[2]) { if (differentiation_flag != 1) { memory->create3d_offset(u_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, @@ -2283,6 +2320,10 @@ void PPPMDisp::allocate_peratom() memory->create(gc6_buf2,npergrid6*ngc6_buf2,"pppm:gc6_buf2"); } + // -------------------------------------- + // dispersion grids with no mixing + // -------------------------------------- + if (function[3]) { if (differentiation_flag != 1) memory->create4d_offset(u_brick_none,nsplit_alloc, @@ -2599,11 +2640,10 @@ void PPPMDisp::deallocate_peratom() } /* ---------------------------------------------------------------------- - set size of FFT grid (nx,ny,nz_pppm) and g_ewald - for Coulomb interactions + set global grid and g_ewald for Coulomb interactions ------------------------------------------------------------------------- */ -void PPPMDisp::set_grid() +void PPPMDisp::set_grid_global() { double q2 = qsqsum * force->qqrd2e; @@ -2675,152 +2715,74 @@ void PPPMDisp::set_grid() } /* ---------------------------------------------------------------------- - set the FFT parameters + set params which determine which owned and ghost cells this proc owns + for Coulomb or dipsersion interactions + Grid3d uses these params to partition grids + also partition FFT grids + n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz) ------------------------------------------------------------------------- */ -void PPPMDisp::set_fft_parameters(int& nx_p, int& ny_p, int& nz_p, - int& nxlo_f, int& nylo_f, int& nzlo_f, - int& nxhi_f, int& nyhi_f, int& nzhi_f, - int& nxlo_i, int& nylo_i, int& nzlo_i, - int& nxhi_i, int& nyhi_i, int& nzhi_i, - int& nxlo_o, int& nylo_o, int& nzlo_o, - int& nxhi_o, int& nyhi_o, int& nzhi_o, - int& nlow, int& nupp, - int& ng, int& nf, int& nfb, - double& sft, double& sftone, int& ord) +void PPPMDisp::set_grid_local(int order_either, + int nx_either, int ny_either, int nz_either, + double &shift_either, double &shiftone_either, + double &shiftatom_lo_either,double &shiftatom_hi_either, + int &nlower_either, int &nupper_either, + int &nxlo_fft_either, int &nylo_fft_either, int &nzlo_fft_either, + int &nxhi_fft_either, int &nyhi_fft_either, int &nzhi_fft_either) { - // partition global grid across procs - // n xyz lo/hi i = lower/upper bounds of global grid this proc owns - // indices range from 0 to N-1 inclusive in each dim - - comm->partition_grid(nx_p,ny_p,nz_p,slab_volfactor, - nxlo_i,nxhi_i,nylo_i,nyhi_i,nzlo_i,nzhi_i); - - // nlow,nupp = stencil size for mapping particles to PPPM grid - - nlow = -(ord-1)/2; - nupp = ord/2; - - // sft values for particle <-> grid mapping + // shift values for particle <-> grid mapping depend on stencil order // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 + // used in particle_map() and make_rho() and fieldforce() - if (ord % 2) sft = OFFSET + 0.5; - else sft = OFFSET; - if (ord % 2) sftone = 0.0; - else sftone = 0.5; + if (order_either % 2) shift_either = OFFSET + 0.5; + else shift_either = OFFSET; - // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of - // global PPPM grid that my particles can contribute charge to - // effectively nlo_in,nhi_in + ghost cells - // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest - // position a particle in my box can be at - // dist[3] = particle position bound = subbox + skin/2.0 + qdist - // qdist = offset due to TIP4P fictitious charge - // convert to triclinic if necessary - // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping - // for slab PPPM, assign z grid as if it were not extended + if (order_either % 2) shiftone_either = 0.0; + else shiftone_either = 0.5; - double *prd,*sublo,*subhi; + // nlower/nupper = stencil size for mapping particles to grid - if (triclinic == 0) { - prd = domain->prd; - boxlo = domain->boxlo; - sublo = domain->sublo; - subhi = domain->subhi; - } else { - prd = domain->prd_lamda; - boxlo = domain->boxlo_lamda; - sublo = domain->sublo_lamda; - subhi = domain->subhi_lamda; + nlower_either = -(order_either-1)/2; + nupper_either = order_either/2; + + // shiftatom lo/hi are passed to Grid3d to determine ghost cell extents + // shiftatom_lo = min shift on lo side + // shiftatom_hi = max shift on hi side + // for PPPMStagger, stagger value (0.0 or 0.5) also affects this + + if (order % 2) { + shiftatom_lo_either = 0.5; + shiftatom_hi_either = 0.5; + } else if (order % 2 == 0) { + shiftatom_lo_either = 0.0; + shiftatom_hi_either = 0.0; } - double xprd = prd[0]; - double yprd = prd[1]; - double zprd = prd[2]; - double zprd_slab = zprd*slab_volfactor; - - double dist[3]; - double cuthalf = 0.5*neighbor->skin + qdist; - if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf; - else { - dist[0] = cuthalf/domain->prd[0]; - dist[1] = cuthalf/domain->prd[1]; - dist[2] = cuthalf/domain->prd[2]; - } - - int nlo,nhi; - - nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) * - nx_p/xprd + sft) - OFFSET; - nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) * - nx_p/xprd + sft) - OFFSET; - nxlo_o = nlo + nlow; - nxhi_o = nhi + nupp; - - nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) * - ny_p/yprd + sft) - OFFSET; - nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) * - ny_p/yprd + sft) - OFFSET; - nylo_o = nlo + nlow; - nyhi_o = nhi + nupp; - - nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) * - nz_p/zprd_slab + sft) - OFFSET; - nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) * - nz_p/zprd_slab + sft) - OFFSET; - nzlo_o = nlo + nlow; - nzhi_o = nhi + nupp; - - // for slab PPPM, change the grid boundary for processors at +z end - // to include the empty volume between periodically repeating slabs - // for slab PPPM, want charge data communicated from -z proc to +z proc, - // but not vice versa, also want field data communicated from +z proc to - // -z proc, but not vice versa - // this is accomplished by nzhi_i = nzhi_o on +z end (no ghost cells) - - if (slabflag && (comm->myloc[2] == comm->procgrid[2]-1)) { - nzhi_i = nz_p - 1; - nzhi_o = nz_p - 1; - } - - // decomposition of FFT mesh + // x-pencil decomposition of Coulomb FFT mesh // global indices range from 0 to N-1 - // proc owns entire x-dimension, clump of columns in y,z dimensions + // each proc owns entire x-dimension, clumps of columns in y,z dimensions // npey_fft,npez_fft = # of procs in y,z dims // if nprocs is small enough, proc can own 1 or more entire xy planes, // else proc owns 2d sub-blocks of yz plane // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions // nlo_fft,nhi_fft = lower/upper limit of the section - // of the global FFT mesh that I own + // of the global FFT mesh that I own in x-pencil decomposition int npey_fft,npez_fft; - if (nz_p >= nprocs) { + if (nz_either >= nprocs) { npey_fft = 1; npez_fft = nprocs; - } else procs2grid2d(nprocs,ny_p,nz_p,&npey_fft,&npez_fft); + } else procs2grid2d(nprocs,ny_either,nz_either,&npey_fft,&npez_fft); int me_y = me % npey_fft; int me_z = me / npey_fft; - nxlo_f = 0; - nxhi_f = nx_p - 1; - nylo_f = me_y*ny_p/npey_fft; - nyhi_f = (me_y+1)*ny_p/npey_fft - 1; - nzlo_f = me_z*nz_p/npez_fft; - nzhi_f = (me_z+1)*nz_p/npez_fft - 1; - - // PPPM grid for this proc, including ghosts - - ng = (nxhi_o-nxlo_o+1) * (nyhi_o-nylo_o+1) * (nzhi_o-nzlo_o+1); - - // FFT arrays on this proc, without ghosts - // nf = nfft = FFT points in FFT decomposition on this proc - // nfft_brick = FFT points in 3d brick-decomposition on this proc - // nfb = nfft_both = greater of 2 values - - nf = (nxhi_f-nxlo_f+1) * (nyhi_f-nylo_f+1) * (nzhi_f-nzlo_f+1); - int nfft_brick = (nxhi_i-nxlo_i+1) * (nyhi_i-nylo_i+1) * (nzhi_i-nzlo_i+1); - nfb = MAX(nf,nfft_brick); + nxlo_fft_either = 0; + nxhi_fft_either = nx_either - 1; + nylo_fft_either = me_y*ny_either/npey_fft; + nyhi_fft_either = (me_y+1)*ny_either/npey_fft - 1; + nzlo_fft_either = me_z*nz_either/npez_fft; + nzhi_fft_either = (me_z+1)*nz_either/npez_fft - 1; } /* ---------------------------------------------------------------------- @@ -3362,17 +3324,15 @@ double PPPMDisp::compute_qopt_6_ad() } /* ---------------------------------------------------------------------- - set size of FFT grid and g_ewald_6 - for Dispersion interactions + set global grid and g_ewald_6 for dispersion interactions ------------------------------------------------------------------------- */ -void PPPMDisp::set_grid_6() +void PPPMDisp::set_grid_global_6() { - // calculate csum - if (!csumflag) calc_csum(); if (!gewaldflag_6) set_init_g6(); if (!gridflag_6) set_n_pppm_6(); + while (!factorable(nx_pppm_6)) nx_pppm_6++; while (!factorable(ny_pppm_6)) ny_pppm_6++; while (!factorable(nz_pppm_6)) nz_pppm_6++; @@ -8307,7 +8267,7 @@ double PPPMDisp::memory_usage() bytes += (double)nfft_both_6 * (mixing + 2) * sizeof(FFT_SCALAR); } - // four GridComm bufs + // four Grid3d bufs bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR); bytes += (double)(ngc6_buf1 + ngc6_buf2) * npergrid6 * sizeof(FFT_SCALAR); diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index b270276f8b..a222e041d9 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -34,7 +34,7 @@ class PPPMDisp : public KSpace { ~PPPMDisp() override; void init() override; void setup() override; - void setup_grid() override; + void reset_grid() override; void settings(int, char **) override; void compute(int, int) override; int timing_1d(int, double &) override; @@ -64,19 +64,19 @@ class PPPMDisp : public KSpace { double delxinv, delyinv, delzinv, delvolinv; double delxinv_6, delyinv_6, delzinv_6, delvolinv_6; - double shift, shiftone; + double shift, shiftone, shiftatom_lo, shiftatom_hi; int nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in; int nxlo_out, nylo_out, nzlo_out, nxhi_out, nyhi_out, nzhi_out; int nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft; int nlower, nupper; - int ngrid, nfft, nfft_both; + int ngrid, nfft_brick, nfft, nfft_both; - double shift_6, shiftone_6; + double shift_6, shiftone_6, shiftatom_lo_6, shiftatom_hi_6; int nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6; int nxlo_out_6, nylo_out_6, nzlo_out_6, nxhi_out_6, nyhi_out_6, nzhi_out_6; int nxlo_fft_6, nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6; int nlower_6, nupper_6; - int ngrid_6, nfft_6, nfft_both_6; + int ngrid_6, nfft_brick_6, nfft_6, nfft_both_6; // the following variables are needed for every structure factor @@ -149,7 +149,8 @@ class PPPMDisp : public KSpace { FFT_SCALAR ****v0_brick_none, ****v1_brick_none, ****v2_brick_none, ****v3_brick_none, ****v4_brick_none, ****v5_brick_none; - //// needed for each interaction type + // needed for each interaction type + double *greensfn; double **vg; double **vg2; @@ -178,7 +179,7 @@ class PPPMDisp : public KSpace { class FFT3d *fft1, *fft2; class FFT3d *fft1_6, *fft2_6; class Remap *remap, *remap_6; - class GridComm *gc, *gc6; + class Grid3d *gc, *gc6; FFT_SCALAR *gc_buf1, *gc_buf2, *gc6_buf1, *gc6_buf2; int ngc_buf1, ngc_buf2, npergrid; @@ -190,7 +191,9 @@ class PPPMDisp : public KSpace { int triclinic; // domain settings, orthog or triclinic double *boxlo; + // TIP4P settings + int typeH, typeO; // atom types of TIP4P water H and O atoms double qdist; // distance from O site to negative charge double alpha; // geometric factor @@ -202,15 +205,16 @@ class PPPMDisp : public KSpace { void mmult(double **, double **, double **, int); int check_convergence(double **, double **, double **, double **, double **, double **, int); - void set_grid(); - void set_grid_6(); + void set_grid_global(); + void set_grid_global_6(); + void set_grid_local(int, int, int, int, double &, double &, double &, double &, + int &, int &, int &, int &, int &, int &, int &, int &); void set_init_g6(); - void set_fft_parameters(int &, int &, int &, int &, int &, int &, int &, int &, int &, int &, - int &, int &, int &, int &, int &, int &, int &, int &, int &, int &, - int &, int &, int &, int &, int &, int &, double &, double &, int &); void set_n_pppm_6(); + void adjust_gewald(); void adjust_gewald_6(); + double f(); double derivf(); double f_6(); @@ -218,6 +222,7 @@ class PPPMDisp : public KSpace { double final_accuracy(); void final_accuracy_6(double &, double &, double &); double lj_rspace_error(); + double compute_qopt(); double compute_qopt_6(); double compute_qopt_ik(); @@ -231,6 +236,7 @@ class PPPMDisp : public KSpace { virtual void allocate_peratom(); virtual void deallocate(); virtual void deallocate_peratom(); + int factorable(int); double rms(double, double, bigint, double, double **); double diffpr(double, double, double, double, double **); diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index 3e5c17e975..d6f3c9cac6 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -17,17 +17,17 @@ ------------------------------------------------------------------------- */ #include "pppm_stagger.h" -#include -#include -#include -#include "atom.h" -#include "gridcomm.h" -#include "domain.h" -#include "memory.h" -#include "error.h" +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" +#include "memory.h" + +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -145,7 +145,7 @@ void PPPMStagger::compute(int eflag, int vflag) nstagger = 2; stagger = 0.0; - for (int n=0; nreverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -172,21 +172,21 @@ void PPPMStagger::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles @@ -197,7 +197,7 @@ void PPPMStagger::compute(int eflag, int vflag) if (evflag_atom) fieldforce_peratom(); - stagger += 1.0/float(nstagger); + stagger += 1.0/nstagger; } // update qsum and qsqsum, if atom count has changed and energy needed diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index baa4550798..730b604d7a 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -17,14 +17,15 @@ ------------------------------------------------------------------------- */ #include "pppm_tip4p.h" -#include -#include + #include "atom.h" #include "domain.h" #include "force.h" #include "error.h" #include "math_const.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/LATTE/Install.sh b/src/LATTE/Install.sh index 73f8bc24cb..4d895ca434 100755 --- a/src/LATTE/Install.sh +++ b/src/LATTE/Install.sh @@ -47,7 +47,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*latte.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/latte\/Makefile.lammps @@ -61,7 +61,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*latte.*$/d' ../Makefile.package.settings fi fi diff --git a/src/MACHDYN/Install.sh b/src/MACHDYN/Install.sh index bf18c332f3..604f53f8b1 100755 --- a/src/MACHDYN/Install.sh +++ b/src/MACHDYN/Install.sh @@ -45,7 +45,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*machdyn.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*machdyn.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/machdyn\/Makefile.lammps @@ -59,7 +59,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*machdyn.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*machdyn.*$/d' ../Makefile.package.settings fi fi diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp index 0a7126ee93..d1bae9ecb7 100644 --- a/src/MACHDYN/atom_vec_smd.cpp +++ b/src/MACHDYN/atom_vec_smd.cpp @@ -26,6 +26,8 @@ #include "atom.h" +#include + using namespace LAMMPS_NS; #define NMAT_FULL 9 diff --git a/src/MACHDYN/atom_vec_smd.h b/src/MACHDYN/atom_vec_smd.h index 6d0ba383d4..6ca7f08b4d 100644 --- a/src/MACHDYN/atom_vec_smd.h +++ b/src/MACHDYN/atom_vec_smd.h @@ -35,7 +35,7 @@ AtomStyle(smd,AtomVecSMD); namespace LAMMPS_NS { -class AtomVecSMD : public AtomVec { +class AtomVecSMD : virtual public AtomVec { public: AtomVecSMD(class LAMMPS *); diff --git a/src/MACHDYN/fix_smd_adjust_dt.cpp b/src/MACHDYN/fix_smd_adjust_dt.cpp index 6f7539b476..d2728f1042 100644 --- a/src/MACHDYN/fix_smd_adjust_dt.cpp +++ b/src/MACHDYN/fix_smd_adjust_dt.cpp @@ -43,8 +43,7 @@ using namespace FixConst; FixSMDTlsphDtReset::FixSMDTlsphDtReset(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg != 4) - error->all(FLERR, "Illegal fix smd/adjust_dt command"); + if (narg != 4) error->all(FLERR, "Illegal fix smd/adjust_dt command"); // set time_depend, else elapsed time accumulation can be messed up @@ -57,7 +56,7 @@ FixSMDTlsphDtReset::FixSMDTlsphDtReset(LAMMPS *lmp, int narg, char **arg) : extvector = 0; restart_global = 1; // this fix stores global (i.e., not per-atom) info: elaspsed time - safety_factor = atof(arg[3]); + safety_factor = utils::numeric(FLERR,arg[3],false,lmp); // initializations t_elapsed = 0.0; diff --git a/src/MACHDYN/pair_smd_hertz.cpp b/src/MACHDYN/pair_smd_hertz.cpp index 7c9eac217f..bf526f5e4e 100644 --- a/src/MACHDYN/pair_smd_hertz.cpp +++ b/src/MACHDYN/pair_smd_hertz.cpp @@ -263,7 +263,7 @@ void PairHertz::coeff(int narg, char **arg) { utils::bounds(FLERR,arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR,arg[1], 1, atom->ntypes, jlo, jhi, error); - double bulkmodulus_one = atof(arg[2]); + double bulkmodulus_one = utils::numeric(FLERR,arg[2],false,lmp); // set short-range force constant double kn_one = 0.0; diff --git a/src/MACHDYN/pair_smd_triangulated_surface.cpp b/src/MACHDYN/pair_smd_triangulated_surface.cpp index fbd2c14aa6..e1ebc2562d 100644 --- a/src/MACHDYN/pair_smd_triangulated_surface.cpp +++ b/src/MACHDYN/pair_smd_triangulated_surface.cpp @@ -345,7 +345,7 @@ void PairTriSurf::coeff(int narg, char **arg) { utils::bounds(FLERR,arg[0], 1,atom->ntypes, ilo, ihi, error); utils::bounds(FLERR,arg[1], 1,atom->ntypes, jlo, jhi, error); - double bulkmodulus_one = atof(arg[2]); + double bulkmodulus_one = utils::numeric(FLERR,arg[2],false,lmp); // set short-range force constant double kn_one = 0.0; diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 69557a425e..f8c119c436 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -40,7 +40,6 @@ #include "atom.h" #include "comm.h" -#include "domain.h" #include "error.h" #include "force.h" #include "math_special.h" diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp index 30d8dc44f9..6a3b302fc1 100644 --- a/src/MANYBODY/pair_extep.cpp +++ b/src/MANYBODY/pair_extep.cpp @@ -32,7 +32,6 @@ #include #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/MC/Install.sh b/src/MC/Install.sh new file mode 100755 index 0000000000..ccf6767c4d --- /dev/null +++ b/src/MC/Install.sh @@ -0,0 +1,63 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +# this is default Install.sh for all packages +# if package has an auxiliary library or a file with a dependency, +# then package dir has its own customized Install.sh + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + + +action fix_atom_swap.cpp +action fix_atom_swap.h +action fix_bond_break.cpp +action fix_bond_break.h +action fix_bond_create_angle.cpp +action fix_bond_create_angle.h +action fix_bond_create.cpp +action fix_bond_create.h +action fix_bond_swap.cpp +action fix_bond_swap.h +action fix_charge_regulation.cpp +action fix_charge_regulation.h +action fix_gcmc.cpp +action fix_gcmc.h +action fix_mol_swap.cpp +action fix_mol_swap.h +action fix_sgcmc.cpp pair_eam.cpp +action fix_sgcmc.h pair_eam.h +action fix_tfmc.cpp +action fix_tfmc.h +action fix_widom.cpp +action fix_widom.h +action pair_dsmc.cpp +action pair_dsmc.h diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index f6e421fa66..9fa22542b9 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -33,6 +33,7 @@ #include "update.h" #include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MC/fix_sgcmc.cpp b/src/MC/fix_sgcmc.cpp new file mode 100644 index 0000000000..7dd50a2792 --- /dev/null +++ b/src/MC/fix_sgcmc.cpp @@ -0,0 +1,1019 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Parallel Monte-Carlo code for the semi-grandcanonical ensemble (SGC) + * and the variance-constrained semi-grandcanonical ensemble (VC-SGC). + * + * See Sadigh et al., Phys. Rev. B 85, 184203 (2012) for a + * description of the algorithm. + * + * Code author: Alexander Stukowski (stukowski@mm.tu-darmstadt.de) + * + * Updates for integrtion into LAMMPS: Aidan Thompson, SNL and Axel Kohlmeyer, Temple U +------------------------------------------------------------------------- */ + +#include "fix_sgcmc.h" + +#include "angle.h" +#include "atom.h" +#include "bond.h" +#include "comm.h" +#include "compute.h" +#include "dihedral.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "improper.h" +#include "integrate.h" +#include "kspace.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "universe.h" +#include "update.h" + +#include "pair_eam.h" +#include "random_park.h" + +#include +#include +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +/********************************************************************* + * Constructs the fix object and parses the input parameters + * that control the Monte Carlo routine. + *********************************************************************/ +FixSemiGrandCanonicalMC::FixSemiGrandCanonicalMC(LAMMPS *_lmp, int narg, char **arg) : + Fix(_lmp, narg, arg), random(nullptr), localRandom(nullptr), neighborList(nullptr), + pairEAM(nullptr), compute_pe(nullptr) +{ + scalar_flag = 0; + vector_flag = 1; + extvector = 0; + global_freq = 1; + + // Specifies the number of output fields this fix produces for thermo output. + // It calculates the + // - Number of accepted trial moves + // - Number of rejected trial moves + // - Atom counts for each species. + size_vector = 2 + atom->ntypes; + + // Let LAMMPS know the number of data values per atom to transfer in MPI communication. + comm_forward = 4; + comm_reverse = 3; + + samplingWindowUserSize = 0; + samplingWindowPosition = 5; + nAcceptedSwaps = 0; + nRejectedSwaps = 0; + kappa = 0; + serialMode = false; + + if (domain->triclinic) + error->all(FLERR, "Fix sgcmc does not support non-orthogonal simulation boxes."); + + if (narg < 6) utils::missing_cmd_args(FLERR, "fix sgcmc", error); + + // Parse the number of MD timesteps to do between MC. + nevery_mdsteps = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery_mdsteps <= 0) error->all(FLERR, "Invalid number of MD timesteps {}", nevery_mdsteps); + if (comm->me == 0) utils::logmesg(lmp, " SGC - Number of MD timesteps: {}\n", nevery_mdsteps); + + // Parse the fraction of atoms swaps attempted during each cycle. + swap_fraction = utils::numeric(FLERR, arg[4], false, lmp); + if ((swap_fraction < 0.0) || (swap_fraction > 1.0)) + error->all(FLERR, "Invalid fraction {} of swap atoms", swap_fraction); + if (comm->me == 0) utils::logmesg(lmp, " SGC - Fraction of swap atoms: {}\n", swap_fraction); + + // Parse temperature for MC. + double temperature = utils::numeric(FLERR, arg[5], false, lmp); + if (temperature <= 0) error->all(FLERR, "Temperature {} invalid", temperature); + if (comm->me == 0) utils::logmesg(lmp, " SGC - Temperature: {}\n", temperature); + beta = 1.0 / (force->boltz * temperature); + + // Parse chemical potentials. + int iarg = 6; + deltamu.resize(atom->ntypes + 1); + deltamu[0] = 0.0; + deltamu[1] = 0.0; + if (atom->ntypes < 2) + error->all(FLERR, "Fix sgcmc can only be used in simulations with at least two atom types."); + for (int i = 2; i <= atom->ntypes; i++, iarg++) { + if (iarg >= narg) error->all(FLERR, "Too few chemical potentials specified"); + deltamu[i] = utils::numeric(FLERR, arg[iarg], false, lmp); + if (comm->me == 0) + utils::logmesg(lmp, " SGC - Chemical potential of species {}: {}\n", i, deltamu[i]); + } + + // Default values for optional parameters (where applicable). + numSamplingWindowMoves = 8; + seed = 324234; + + // Parse extra/optional parameters + while (iarg < narg) { + + if (strcmp(arg[iarg], "randseed") == 0) { + // Random number seed. + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix sgcmc randseed", error); + seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (seed <= 0) error->all(FLERR, "Random number seed {} must be positive", seed); + if (comm->me == 0) utils::logmesg(lmp, " SGC - Random number seed: {}\n", seed); + iarg += 2; + + } else if (strcmp(arg[iarg], "window_moves") == 0) { + // Parse number of window moves. + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix sgcmc window_moves", error); + numSamplingWindowMoves = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (numSamplingWindowMoves <= 0) + error->all(FLERR, "Invalid number {} of sampling window moves", numSamplingWindowMoves); + if (comm->me == 0) + utils::logmesg(lmp, " SGC - Number of sampling window moves: {}\n", + numSamplingWindowMoves); + iarg += 2; + + } else if (strcmp(arg[iarg], "window_size") == 0) { + // Parse sampling window size parameter. + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix sgcmc window_moves", error); + samplingWindowUserSize = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + if ((samplingWindowUserSize < 0.5) || (samplingWindowUserSize > 1.0)) + error->all(FLERR, "Sampling window size {} is out of range.", samplingWindowUserSize); + if (comm->me == 0) + utils::logmesg(lmp, " SGC - Sampling window size: {}\n", samplingWindowUserSize); + iarg += 2; + + } else if (strcmp(arg[iarg], "variance") == 0) { + // Parse parameters for variance constraint ensemble. + if (iarg + 1 + atom->ntypes > narg) + utils::missing_cmd_args(FLERR, "fix sgcmc variance", error); + iarg++; + + kappa = utils::numeric(FLERR, arg[iarg], false, lmp); + if (kappa < 0) error->all(FLERR, "Variance constraint parameter must not be negative."); + if (comm->me == 0) utils::logmesg(lmp, " SGC - Kappa: {}\n", kappa); + iarg++; + + targetConcentration.resize(atom->ntypes + 1); + targetConcentration[0] = 1.0; + targetConcentration[1] = 1.0; + for (int i = 2; i <= atom->ntypes; i++, iarg++) { + targetConcentration[i] = utils::numeric(FLERR, arg[iarg], false, lmp); + targetConcentration[1] -= targetConcentration[i]; + } + for (int i = 1; i <= atom->ntypes; i++, iarg++) { + if ((targetConcentration[i] < 0.0) || (targetConcentration[i] > 1.0)) + error->all(FLERR, "Target concentration {} for species {} is out of range", + targetConcentration[i], i); + if (comm->me == 0) + utils::logmesg(lmp, " SGC - Target concentration of species {}: {}\n", i, + targetConcentration[i]); + } + + } else if (strcmp(arg[iarg], "serial") == 0) { + // Switch off second rejection. + serialMode = true; + if (comm->me == 0) + utils::logmesg(lmp, " SGC - Using serial MC version without second rejection.\n"); + iarg++; + + if (comm->nprocs != 1) + error->all(FLERR, "Cannot use serial mode Monte Carlo in a parallel simulation."); + } else { + error->all(FLERR, "Unknown fix sgcmc keyword: {}", arg[iarg]); + } + } + + // Initialize random number generators. + random = new RanPark(lmp, seed); + localRandom = new RanPark(lmp, seed + universe->me); +} + +/********************************************************************* + * Destructor. Cleans up the random number generators. + *********************************************************************/ +FixSemiGrandCanonicalMC::~FixSemiGrandCanonicalMC() +{ + delete random; + delete localRandom; +} + +// clang-format off + +/********************************************************************* + * The return value of this method specifies at which points the + * fix is invoked during the simulation. + *********************************************************************/ +int FixSemiGrandCanonicalMC::setmask() +{ + // We want the MC routine to be called in between the MD steps. + // We need the electron densities for each atom, so after the + // EAM potential has computed them in the force routine is a good + // time to invoke the MC routine. + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + return mask; +} + +/********************************************************************* + * This gets called by the system before the simulation starts. + *********************************************************************/ +void FixSemiGrandCanonicalMC::init() +{ + // Make sure the user has defined only one Monte-Carlo fix. + int count = 0; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style,"sgcmc") == 0) count++; + if (count > 1) error->all(FLERR, "More than one fix sgcmc defined."); + + // Save a pointer to the EAM potential. + pairEAM = dynamic_cast(force->pair); + if (!pairEAM) { + if (comm->me == 0) + utils::logmesg(lmp, " SGC - Using naive total energy calculation for MC -> SLOW!\n"); + + if (comm->nprocs > 1) + error->all(FLERR, "Can not run fix vcsgc with naive total energy calculation and more than one MPI process."); + + // Create a compute that will provide the total energy of the system. + // This is needed by computeTotalEnergy(). + char* id_pe = (char*)"thermo_pe"; + int ipe = modify->find_compute(id_pe); + compute_pe = modify->compute[ipe]; + } + interactionRadius = force->pair->cutforce; + if (comm->me == 0) utils::logmesg(lmp, " SGC - Interaction radius: {}\n", interactionRadius); + + // This fix needs a full neighbor list. + neighbor->add_request(this, NeighConst::REQ_FULL); + + // Count local number of atoms from each species. + const int *type = atom->type; + const int *mask = atom->mask; + std::vector localSpeciesCounts(atom->ntypes+1, 0); + for (int i = 0; i < atom->nlocal; i++, ++type) { + if (mask[i] & groupbit) + localSpeciesCounts[*type]++; + } + + // MPI sum to get global concentrations. + speciesCounts.resize(atom->ntypes+1); + MPI_Allreduce(&localSpeciesCounts.front(), &speciesCounts.front(), localSpeciesCounts.size(), + MPI_INT, MPI_SUM, world); +} + +/********************************************************************* + * Assigns the requested neighbor list to the fix. + *********************************************************************/ +void FixSemiGrandCanonicalMC::init_list(int /*id*/, NeighList *ptr) +{ + neighborList = ptr; +} + +/********************************************************************* + * Called after the EAM force calculation during each timestep. + * This method triggers the MC routine from time to time. + *********************************************************************/ +void FixSemiGrandCanonicalMC::post_force(int /*vflag*/) +{ + if ((update->ntimestep % nevery_mdsteps) == 0) + doMC(); +} + +/********************************************************************* + * This routine does one full MC step. + *********************************************************************/ +void FixSemiGrandCanonicalMC::doMC() +{ + // Allocate array memory. + changedAtoms.resize(atom->nmax); + + // During the last MD timestep the EAM potential routine has computed the + // electron densities for all atoms that belong to this processor. + // They are stored in the rho array of the PairEAM class. + // But computing the energy change caused by flipping one atom of this processor + // might require the electron densities of atoms that belong to other processors. + // So we first need to fetch those electron densities for our ghost atoms now. + fetchGhostAtomElectronDensities(); + + const int *mask = atom->mask; + + // Reset counters. + int nAcceptedSwapsLocal = 0; + int nRejectedSwapsLocal = 0; + + int oldSpecies, newSpecies; + std::vector deltaN(atom->ntypes+1, 0); //< Local change in number of atoms of each species. + std::vector deltaNGlobal(atom->ntypes+1, 0); //< Global change in number of atoms of each species. + + for (int i = 0; i < numSamplingWindowMoves; i++) { + + // Reset flag array that keeps track of changed per-atom quantities. + std::fill(changedAtoms.begin(), changedAtoms.end(), false); + + // Position the sampling window within the node's boundaries. + // By default the size of the sampling window is the size of the processor bounds minus two cutoff radii. + // This ensures that changing atoms in the sampling windows of two adjacent processors cannot affect + // the same atoms in the region between the two sampling windows. + // For debugging purposes the sampling window can be chosen larger than the default size. Then it is + // considered an 'oversize' window and we have to exchange atom information after each and + // and every swap step, which is very slow. + bool oversizeWindow = placeSamplingWindow(); + + /// The number of times we want to swap an atom. + int nDice = (int)(swap_fraction * numFixAtomsLocal / numSamplingWindowMoves); + + // This number must be synchronized with the other nodes. We take the largest + // of all nodes and skip trial moves later. + int largestnDice; + MPI_Allreduce(&nDice, &largestnDice, 1, MPI_INT, MPI_MAX, world); + + // The probability to do one swap step. + double diceProbability = (double)nDice / (double)largestnDice; + + // Inner MC loop that swaps atom types. + for (int j = 0; j < largestnDice; j++) { + + double deltaE = 0; + std::fill(deltaN.begin(), deltaN.end(), 0); + int selectedAtom = -1, selectedAtomNL = -1; + + // As already said above, we have to do swap steps only with a certain probability + // to keep nodes in sync. + if (localRandom->uniform() <= diceProbability) { + + // Choose a random atom from the pool of atoms that are inside the sampling window. + int index = (int)(localRandom->uniform() * (double)samplingWindowAtoms.size()); + selectedAtomNL = samplingWindowAtoms[index]; + + // Get the real atom index. + selectedAtom = neighborList->ilist[selectedAtomNL]; + oldSpecies = atom->type[selectedAtom]; + + // Choose the new type for the swapping atom by random. + if (atom->ntypes > 2) { + // Use a random number to choose the new species if there are three or more atom types. + newSpecies = (int)(localRandom->uniform() * (atom->ntypes-1)) + 1; + if (newSpecies >= oldSpecies) newSpecies++; + } + else { + // If there are only two atom types, then the decision is clear. + newSpecies = (oldSpecies == 1) ? 2 : 1; + } + deltaN[oldSpecies] = -1; + deltaN[newSpecies] = +1; + + // Compute the energy difference that swapping this atom would cost or gain. + if (pairEAM) { + deltaE = computeEnergyChangeEAM(selectedAtom, selectedAtomNL, oldSpecies, newSpecies); + } else { + // Generic case: + deltaE = computeEnergyChangeGeneric(selectedAtom, oldSpecies, newSpecies); + } + + // Perform inner MC acceptance test. + double dm = 0.0; + if (serialMode && kappa != 0.0) { + for (int i = 2; i <= atom->ntypes; i++) + dm += (deltamu[i] + kappa / atom->natoms * (2.0 * speciesCounts[i] + deltaN[i])) * deltaN[i]; + } + else { + for (int i = 2; i <= atom->ntypes; i++) + dm += deltamu[i] * deltaN[i]; + } + double deltaB = -(deltaE + dm) * beta; + if (deltaB < 0.0) { + if (deltaB < log(localRandom->uniform())) { + std::fill(deltaN.begin(), deltaN.end(), 0); + selectedAtom = -1; + deltaE = 0; + } + } + } + + if (kappa != 0.0 && serialMode == false) { + + // What follows is the second rejection test for the variance-constrained + // semi-grandcanonical method. + + // MPI sum of total change in number of particles. + MPI_Allreduce(&deltaN.front(), &deltaNGlobal.front(), deltaN.size(), MPI_INT, MPI_SUM, world); + + // Perform outer MC acceptance test. + // This is done in sync by all processors. + double A = 0.0; + for (int i = 1; i <= atom->ntypes; i++) { + A += deltaNGlobal[i] * deltaNGlobal[i]; + A += 2.0 * deltaNGlobal[i] * (speciesCounts[i] - (int)(targetConcentration[i] * atom->natoms)); + } + double deltaB = -(kappa / atom->natoms) * A; + if (deltaB < 0.0) { + if (deltaB < log(random->uniform())) { + std::fill(deltaN.begin(), deltaN.end(), 0); + std::fill(deltaNGlobal.begin(), deltaNGlobal.end(), 0); + selectedAtom = -1; + } + } + + // Update global species counters. + for (int i = 1; i <= atom->ntypes; i++) + speciesCounts[i] += deltaNGlobal[i]; + } + else if (serialMode) { + // Update the local species counters. + for (int i = 1; i <= atom->ntypes; i++) + speciesCounts[i] += deltaN[i]; + } + + // Make accepted atom swap permanent. + if (selectedAtom >= 0) { + if (pairEAM) + flipAtomEAM(selectedAtom, selectedAtomNL, oldSpecies, newSpecies); + else + flipAtomGeneric(selectedAtom, oldSpecies, newSpecies); + nAcceptedSwapsLocal++; + } + else { + nRejectedSwapsLocal++; + } + + if (oversizeWindow) { + // In case of an oversized sampling window we have to exchange the atom types and all other + // per-atom quantities after each and every swap step. This is very slow and should only be used + // for debugging purposes. + communicateRhoAndTypes(); + } + } + + // Finally the changed electron densities and atom types must be exchanged before + // the sampling window is moved. + if (!oversizeWindow) + communicateRhoAndTypes(); + } + + // MPI sum total number of accepted/rejected swaps. + MPI_Allreduce(&nAcceptedSwapsLocal, &nAcceptedSwaps, 1, MPI_INT, MPI_SUM, world); + MPI_Allreduce(&nRejectedSwapsLocal, &nRejectedSwaps, 1, MPI_INT, MPI_SUM, world); + + // For (parallelized) semi-grandcanonical MC we have to determine the current concentrations now. + // For the serial version and variance-constrained MC it has already been done in the loop. + if (kappa == 0.0 && serialMode == false) { + const int *type = atom->type; + std::vector localSpeciesCounts(atom->ntypes+1, 0); + for (int i = 0; i < atom->nlocal; i++, ++type) { + if (mask[i] & groupbit) + localSpeciesCounts[*type]++; + } + MPI_Allreduce(&localSpeciesCounts.front(), &speciesCounts.front(), localSpeciesCounts.size(), MPI_INT, MPI_SUM, world); + } +} + +/********************************************************************* + * Fetches the electron densities for the local ghost atoms + * from the neighbor nodes. + *********************************************************************/ +void FixSemiGrandCanonicalMC::fetchGhostAtomElectronDensities() +{ + if (pairEAM) { + // Transfer original EAM rho values. + communicationStage = 1; + comm->forward_comm(this); + } +} + +/********************************************************************* + * Transfers the locally changed electron densities and atom + * types to the neighbors. + *********************************************************************/ +void FixSemiGrandCanonicalMC::communicateRhoAndTypes() +{ + // Electron densities can have changed for real atoms as well as ghost atoms during the last MC step. + // So we have to perform a forward and a reverse communication to keep everything in sync. + // In the array changedAtoms we kept track of which rhos have been changed by the MC. This helps us + // here to not overwrite values when doing the bidirectional exchange. + + if (pairEAM) { + // Transfer changed electron densities of ghost atoms to the real atoms. + communicationStage = 2; + comm->reverse_comm(this); + } + + // Transfer changed atom types and electron densities of the real atoms to the ghost atoms. + communicationStage = 3; + comm->forward_comm(this); +} + +/********************************************************************* + * This is for MPI communication with neighbor nodes. + *********************************************************************/ +int FixSemiGrandCanonicalMC::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) +{ + int m = 0; + if (communicationStage == 1) { + // Send electron densities of local atoms to neighbors. + for (int i = 0; i < n; i++) buf[m++] = pairEAM->rho[list[i]]; + } else if (communicationStage == 3) { + if (pairEAM) { + // Send types and rhos of real atoms to the ghost atoms of the neighbor proc. + for (int i = 0; i < n; i++) { + buf[m++] = atom->type[list[i]]; + buf[m++] = pairEAM->rho[list[i]]; + } + } else { + // Generic potential case: + for (int i = 0; i < n; i++) { + buf[m++] = atom->type[list[i]]; + } + } + } + return m; +} + +/********************************************************************* + * This is for MPI communication with neighbor nodes. + *********************************************************************/ +void FixSemiGrandCanonicalMC::unpack_forward_comm(int n, int first, double* buf) +{ + if (communicationStage == 1) { + // Receive electron densities of ghost atoms from neighbors. + int last = first + n; + for (int i = first; i < last; i++) pairEAM->rho[i] = *buf++; + } else if (communicationStage == 3) { + int last = first + n; + if (pairEAM) { + // Receive types and rhos of real atoms of the neighbor proc and assign them + // to the local ghost atoms. + for (int i = first; i < last; i++, buf += 2) { + atom->type[i] = (int)buf[0]; + // We have to make sure that rhos changed locally do not get overridden by the rhos + // sent by the neighbor procs. + if (!changedAtoms[i]) + pairEAM->rho[i] = buf[1]; + } + } else { + // Generic potential case: + for (int i = first; i < last; i++, buf += 1) { + atom->type[i] = (int)buf[0]; + } + } + } +} + +/********************************************************************* + * This is for MPI communication with neighbor nodes. + *********************************************************************/ +int FixSemiGrandCanonicalMC::pack_reverse_comm(int n, int first, double* buf) +{ + int m = 0; + + // Send changed electron densities of ghost atoms to the real atoms of neighbor procs. + int last = first + n; + for (int i = first; i < last; i++) buf[m++] = pairEAM->rho[i]; + return m; +} + +/********************************************************************* + * This is for MPI communication with neighbor nodes. + *********************************************************************/ +void FixSemiGrandCanonicalMC::unpack_reverse_comm(int n, int *list, double* buf) +{ + // Received changed electron densities of ghost atoms of neighbor procs and assign them to our + // real atoms. + for (int i = 0; i < n; i++, buf++) { + // We have to make sure that rhos changed locally do not get overridden by the rhos + // sent by the neighbor procs. + if (!changedAtoms[list[i]]) + pairEAM->rho[list[i]] = *buf; + } +} + +/********************************************************************* + * Positions the sampling window inside the node's bounding box. + *********************************************************************/ +bool FixSemiGrandCanonicalMC::placeSamplingWindow() +{ + // By default the size of the sampling window is the size of the processor bounds minus two cutoff radii. + // This ensures that changing atoms in the sampling windows of two adjacent processors cannot affect + // the same atoms in the region between the two sampling windows. + // For debugging purposes the sampling window can be chosen larger than the default size. Then it is + // considered an 'oversize' window. + bool oversizeWindow = false; + + // Align the sampling window to one of the 8 corners of the processor cell. + double samplingWindowLo[3]; + double samplingWindowHi[3]; + double margin[3]; + for (int i = 0; i < 3; i++) { + + margin[i] = interactionRadius * 2.0; + if (samplingWindowUserSize > 0.0) { + margin[i] = (domain->subhi[i] - domain->sublo[i]) * (1.0 - samplingWindowUserSize); + if (margin[i] < interactionRadius * 2.0) + oversizeWindow = true; + } + + double shift = (double)((samplingWindowPosition >> i) & 1) * margin[i]; + samplingWindowLo[i] = domain->sublo[i] + shift; + samplingWindowHi[i] = domain->subhi[i] + shift - margin[i]; + + // Check if processor cells are large enough. + // Node bounds must be at least four times as large as the atom interaction radius. + // Sampling window must be at least half as wise as the processor cell to cover the cell completely. + if (samplingWindowHi[i] - samplingWindowLo[i] + 1e-6 < (domain->subhi[i] - domain->sublo[i]) * 0.5) { + error->one(FLERR, "Per-node simulation cell is too small for fix sgcmc. Processor cell size must be at least 4 times cutoff radius."); + } + } + // Increase counter by one. + // Since we are only using the lower 3 bits of the integer value the alignment will + // be the same after 8 iterations. + samplingWindowPosition += 1; + + // Compile a list of atoms that are inside the sampling window. + samplingWindowAtoms.resize(0); + samplingWindowAtoms.reserve(atom->nlocal); + numSamplingWindowAtoms = 0; + numFixAtomsLocal = 0; + + const int *mask = atom->mask; + for (int ii = 0; ii < neighborList->inum; ii++) { + int i = neighborList->ilist[ii]; + if (mask[i] & groupbit) { + numFixAtomsLocal++; + const double* x = atom->x[i]; + // Is atom inside window region? + if (x[0] >= samplingWindowLo[0] && x[0] < samplingWindowHi[0] && + x[1] >= samplingWindowLo[1] && x[1] < samplingWindowHi[1] && + x[2] >= samplingWindowLo[2] && x[2] < samplingWindowHi[2]) { + // Atoms within a distance of two times the interaction radius from the cell border + // are less often inside the sampling window than atoms in the center of the node cell, + // which are always inside the window. + // We therefore have to increase their probability here to make them chosen + // as often as the core atoms. + int multiplicity = 1; + for (int k=0; k < 3; k++) { + if (x[k] < domain->sublo[k] + margin[k] || + x[k] > domain->subhi[k] - margin[k]) + multiplicity *= 2; + } + + for (int m = 0; m < multiplicity; m++) + samplingWindowAtoms.push_back(ii); + + numSamplingWindowAtoms++; + } + } + } + + return oversizeWindow; +} + +/********************************************************************* + * Calculates the change in energy that swapping the given + * atom would produce. This routine is for the standard EAM potential. + * + * Parameters: + * + * flipAtom [in] + * This specifies the atom to be swapped. It's an index into the local list of atoms. + * + * flipAtomNL [in] + * This specifies the atom to be swapped. It's an index into the neighbor list. + * + * oldSpecies [in] + * The current species of the atom before the routine is called. + * + * newSpecies [in] + * The new species of the atom. The atom's type is not changed by this routine. It only computes the induced energy change. + * + * Return value: + * The expected change in total potential energy. + *********************************************************************/ +double FixSemiGrandCanonicalMC::computeEnergyChangeEAM(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies) +{ + double p; + int m; + double const* rho = pairEAM->rho; + double* coeff; + double new_total_rho_i = 0.0; + double deltaE = 0.0; + + // Calculate change of electron density at the surrounding + // sites induced by the swapped atom. Then calculate the change of embedding energy for each neighbor atom. + // Also recalculate the total electron density at the site of the swapped atom. + + double xi = atom->x[flipAtom][0]; + double yi = atom->x[flipAtom][1]; + double zi = atom->x[flipAtom][2]; + + // Loop over all neighbors of the selected atom. + int* jlist = neighborList->firstneigh[flipAtomNL]; + int jnum = neighborList->numneigh[flipAtomNL]; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + + double delx = xi - atom->x[j][0]; + double dely = yi - atom->x[j][1]; + double delz = zi - atom->x[j][2]; + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq >= pairEAM->cutforcesq) continue; + + int jtype = atom->type[j]; + double r = sqrt(rsq); + + p = r * pairEAM->rdr + 1.0; + m = static_cast(p); + m = MIN(m, pairEAM->nr - 1); + p -= m; + p = MIN(p, 1.0); + + // Calculate change of pair energy ij. + coeff = pairEAM->z2r_spline[pairEAM->type2z2r[oldSpecies][jtype]][m]; + double oldz2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + coeff = pairEAM->z2r_spline[pairEAM->type2z2r[newSpecies][jtype]][m]; + double newz2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + deltaE += (newz2 - oldz2) / r; + + // Calculate change of electron density at site j. + coeff = pairEAM->rhor_spline[pairEAM->type2rhor[oldSpecies][jtype]][m]; + double oldrho_contr = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + coeff = pairEAM->rhor_spline[pairEAM->type2rhor[newSpecies][jtype]][m]; + double newrho_contr = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + double delta_rho = newrho_contr - oldrho_contr; + + // Sum total rho at site of swapped atom. + coeff = pairEAM->rhor_spline[pairEAM->type2rhor[jtype][newSpecies]][m]; + new_total_rho_i += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + + // Calculate old embedding energy of atom j. + p = rho[j] * pairEAM->rdrho + 1.0; + m = static_cast(p); + m = MAX(1, MIN(m, pairEAM->nrho - 1)); + p -= m; + p = MIN(p, 1.0); + coeff = pairEAM->frho_spline[pairEAM->type2frho[jtype]][m]; + double oldF = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + + // Calculate new embedding energy of atom j. + p = (rho[j] + delta_rho) * pairEAM->rdrho + 1.0; + m = static_cast(p); + m = MAX(1, MIN(m, pairEAM->nrho - 1)); + p -= m; + p = MIN(p, 1.0); + coeff = pairEAM->frho_spline[pairEAM->type2frho[jtype]][m]; + double newF = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + + deltaE += newF - oldF; + } + + // Compute the change in embedding energy of the changing atom. + p = rho[flipAtom] * pairEAM->rdrho + 1.0; + m = static_cast(p); + m = MAX(1, MIN(m, pairEAM->nrho - 1)); + p -= m; + p = MIN(p, 1.0); + coeff = pairEAM->frho_spline[pairEAM->type2frho[oldSpecies]][m]; + double oldF = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + + p = new_total_rho_i * pairEAM->rdrho + 1.0; + m = static_cast(p); + m = MAX(1, MIN(m, pairEAM->nrho - 1)); + p -= m; + p = MIN(p, 1.0); + coeff = pairEAM->frho_spline[pairEAM->type2frho[newSpecies]][m]; + double newF = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + + deltaE += newF - oldF; + + return deltaE; +} + +/********************************************************************* + * Calculates the change in energy that swapping the given atom would produce. + * This routine is for the general case of an arbitrary potential and + * IS VERY SLOW! It computes the total energies of the system for the unmodified state + * and for the modified state and then returns the difference of both values. + * This routine should only be used for debugging purposes. + * + * Parameters: + * + * flipAtom [in] + * This specifies the atom to be swapped. It's an index into the local list of atoms. + * + * oldSpecies [in] + * The current species of the atom before the routine is called. + * + * newSpecies [in] + * The new species of the atom. The atom's type is not changed by this method. It only computes the induced energy change. + * + * Return value: + * The expected change in total potential energy. + *********************************************************************/ +double FixSemiGrandCanonicalMC::computeEnergyChangeGeneric(int flipAtom, int oldSpecies, int newSpecies) +{ + // This routine is called even when no trial move is being performed during the + // the current iteration to keep the parallel processors in sync. If no trial + // move is performed then the energy is calculated twice for the same state of the system. + if (flipAtom >= 0) { + // Change system. Perform trial move. + atom->type[flipAtom] = newSpecies; + } + // Transfer changed atom types of the real atoms to the ghost atoms. + communicationStage = 3; + comm->forward_comm(this); + + // Calculate new total energy. + double newEnergy = computeTotalEnergy(); + + // Undo trial move. Restore old system state. + if (flipAtom >= 0) { + atom->type[flipAtom] = oldSpecies; + } + // Transfer changed atom types of the real atoms to the ghost atoms. + communicationStage = 3; + comm->forward_comm(this); + + // Calculate old total energy. + double oldEnergy = computeTotalEnergy(); + + // Restore the correct electron densities and forces. + update->integrate->setup_minimal(0); + fetchGhostAtomElectronDensities(); + + return newEnergy - oldEnergy; +} + +/********************************************************************* + * Lets LAMMPS calculate the total potential energy of the system. + *********************************************************************/ +double FixSemiGrandCanonicalMC::computeTotalEnergy() +{ + int eflag = 1; + int vflag = 0; + + if (force->pair) force->pair->compute(eflag,vflag); + + if (atom->molecular) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + } + + if (force->kspace) force->kspace->compute(eflag,vflag); + + update->eflag_global = update->ntimestep; + return compute_pe->compute_scalar(); +} + +/********************************************************************* + * Flips the type of one atom and changes the electron densities + * of nearby atoms accordingly. + * This routine is for the case of a standard EAM potential. + * + * Parameters: + * + * flipAtom [in] + * This specifies the atom to be swapped. It's an index into the local list of atoms. + * + * flipAtomNL [in] + * This specifies the atom to be swapped. It's an index into the neighbor list. + * + * oldSpecies [in] + * The current species of the atom before the routine is called. + * + * newSpecies [in] + * The new type to be assigned to the atom. + *********************************************************************/ +void FixSemiGrandCanonicalMC::flipAtomEAM(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies) +{ + double p; + int m; + double* rho = pairEAM->rho; + double* coeff; + double new_total_rho_i = 0.0; + + // Change atom's type and mark it for exchange. + atom->type[flipAtom] = newSpecies; + changedAtoms[flipAtom] = true; + + // Rescale particle velocity vector to conserve kinetic energy. + double vScaleFactor = sqrt(atom->mass[oldSpecies] / atom->mass[newSpecies]); + atom->v[flipAtom][0] *= vScaleFactor; + atom->v[flipAtom][1] *= vScaleFactor; + atom->v[flipAtom][2] *= vScaleFactor; + + double xi = atom->x[flipAtom][0]; + double yi = atom->x[flipAtom][1]; + double zi = atom->x[flipAtom][2]; + + // Loop over all neighbors of the selected atom. + int* jlist = neighborList->firstneigh[flipAtomNL]; + int jnum = neighborList->numneigh[flipAtomNL]; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + + double delx = xi - atom->x[j][0]; + double dely = yi - atom->x[j][1]; + double delz = zi - atom->x[j][2]; + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq >= pairEAM->cutforcesq) continue; + + int jtype = atom->type[j]; + double r = sqrt(rsq); + p = r * pairEAM->rdr + 1.0; + m = static_cast(p); + m = MIN(m, pairEAM->nr - 1); + p -= m; + p = MIN(p, 1.0); + + // Calculate change of electron density at site j. + coeff = pairEAM->rhor_spline[pairEAM->type2rhor[oldSpecies][jtype]][m]; + double oldrho_contr = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + coeff = pairEAM->rhor_spline[pairEAM->type2rhor[newSpecies][jtype]][m]; + double newrho_contr = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + double delta_rho = newrho_contr - oldrho_contr; + + rho[j] += delta_rho; + + // Sum total rho at site of swapped atom. + coeff = pairEAM->rhor_spline[pairEAM->type2rhor[jtype][newSpecies]][m]; + new_total_rho_i += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + + // Set the flag for this atom to indicate that its rho has changed and needs + // to be transfered at end of MC step. + changedAtoms[j] = true; + } + + // Store newly calculated electron density at swapped atom site. + rho[flipAtom] = new_total_rho_i; +} + +/********************************************************************* + * Flips the type of one atom. + * This routine is for the generic case. + * + * Parameters: + * + * flipAtom [in] + * This specifies the atom to be swapped. It's an index into the local list of atoms. + * + * oldSpecies [in] + * The current species of the atom before the routine is called. + * + * newSpecies [in] + * The new type to be assigned to the atom. + *********************************************************************/ +void FixSemiGrandCanonicalMC::flipAtomGeneric(int flipAtom, int oldSpecies, int newSpecies) +{ + atom->type[flipAtom] = newSpecies; + + // Rescale particle velocity vector to conserve kinetic energy. + double vScaleFactor = sqrt(atom->mass[oldSpecies] / atom->mass[newSpecies]); + atom->v[flipAtom][0] *= vScaleFactor; + atom->v[flipAtom][1] *= vScaleFactor; + atom->v[flipAtom][2] *= vScaleFactor; + + changedAtoms[flipAtom] = true; +} + +/********************************************************************* + * Lets the fix report one of its internal state variables to LAMMPS. + *********************************************************************/ +double FixSemiGrandCanonicalMC::compute_vector(int index) +{ + if (index == 0) return nAcceptedSwaps; + if (index == 1) return nRejectedSwaps; + index -= 1; + int totalAtoms = 0; + for (int i = 0; i < (int)speciesCounts.size(); i++) + totalAtoms += speciesCounts[i]; + if (index <= atom->ntypes) + return (double)speciesCounts[index] / (totalAtoms > 0 ? totalAtoms : 1); + return 0.0; +} + +/********************************************************************* + * Reports the memory usage of this fix to LAMMPS. + *********************************************************************/ +double FixSemiGrandCanonicalMC::memory_usage() +{ + return (changedAtoms.size() * sizeof(bool)) + + (samplingWindowAtoms.size() * sizeof(int)); +} + diff --git a/src/MC/fix_sgcmc.h b/src/MC/fix_sgcmc.h new file mode 100644 index 0000000000..9ad3f65214 --- /dev/null +++ b/src/MC/fix_sgcmc.h @@ -0,0 +1,188 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Parallel Monte-Carlo code for the semi-grandcanonical ensemble (SGC) + * and the variance-constrained semi-grandcanonical ensemble (VC-SGC). + * + * See Sadigh et al., Phys. Rev. B 85, 184203 (2012) for a + * description of the algorithm. + * + * Code author: Alexander Stukowski (stukowski@mm.tu-darmstadt.de) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(sgcmc,FixSemiGrandCanonicalMC); +// clang-format on +#else + +#ifndef FIX_SGCMC_H +#define FIX_SGCMC_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixSemiGrandCanonicalMC : public Fix { + public: + FixSemiGrandCanonicalMC(class LAMMPS *, int, char **); + + ~FixSemiGrandCanonicalMC() override; + + int setmask() override; + void init() override; + void init_list(int id, class NeighList *ptr) override; + void post_force(int vflag) override; + double compute_vector(int index) override; + + int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) override; + void unpack_forward_comm(int n, int first, double *buf) override; + int pack_reverse_comm(int n, int first, double *buf) override; + void unpack_reverse_comm(int n, int *list, double *buf) override; + + double memory_usage() override; + + /******************** Monte-Carlo routines ************************/ + + // This routine does one full MC step. + void doMC(); + + // Fetches the electron densities for the local ghost atoms from the neighbor nodes. + void fetchGhostAtomElectronDensities(); + + // Positions the sampling window inside the node's bounding box. + bool placeSamplingWindow(); + + // Calculates the change in energy that swapping the given atom would produce. + // This routine is for the case of a standard EAM potential. + double computeEnergyChangeEAM(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies); + + // Calculates the change in energy that swapping the given atom would produce. + // This routine is for the general case of an arbitrary potential and + // IS VERY SLOW! It computes the total energies of the system for the unmodified state + // and for the modified state and then returns the difference of both values. + // This routine should only be used for debugging purposes. + double computeEnergyChangeGeneric(int flipAtom, int oldSpecies, int newSpecies); + + // Lets LAMMPS calculate the total potential energy of the system. + double computeTotalEnergy(); + + // Flips the type of one atom and changes the electron densities of nearby atoms accordingly. + // This routine is for the case of a standard EAM potential. + void flipAtomEAM(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies); + + // Flips the type of one atom. + // This routine is for the generic case. + void flipAtomGeneric(int flipAtom, int oldSpecies, int newSpecies); + + // Transfers the locally changed electron densities and atom types to the neighbors. + void communicateRhoAndTypes(); + + private: + // The number of MD steps between each MC cycle. + int nevery_mdsteps; + + // The number of times the sampling window should be repositioned during one MC cycle. + int numSamplingWindowMoves; + + // The fraction of atoms that should be swapped per MC step. + double swap_fraction; + + // The maximum interaction radius of all potentials. + double interactionRadius; + + // The inverse MC temperature. + double beta; + + // Chemical potential differences for all species. The differences are relative to the chemical + // potential of the first species. Note that this array is based on index 1 (not 0 as normal C arrays). + // This means the first two elements of this vector are always zero. + std::vector deltamu; + + // Enables serial implementation without second rejection in the VCSGC ensemble. + bool serialMode; + + // The MC variance constraint parameter. + double kappa; + + // The target concentration values for each species. The concentration of first species is + // implicitely defined as one minues all other concentrations. Please note that this vector + // is based on index 1. The first element at index 0 is not used. + std::vector targetConcentration; + + // The master seed value for the random number generators on all nodes. + int seed; + + // The random number generator that is in sync with all other nodes. + class RanPark *random; + + // The local random number generator for this proc only. + class RanPark *localRandom; + + // The total number of atoms of the different species in the whole system. + // Divide this by the total number of atoms to get the global concentration. + // Since LAMMPS atom types start at index 1 this array is also based on index 1. + // The first array element at index 0 is not used. + std::vector speciesCounts; + + // The full neighbor list used by this fix. + class NeighList *neighborList; + + // The user-defined size of the sampling window. It is specified as a fraction + // of the processor's cell boundaries. + // If this parameter is 0 then the default sampling window size is used. + double samplingWindowUserSize; + + // This counter is increased each time the sampling window is repositioned. + // The lowest 3 bits of this integer value specify the alignment of the sampling window in + // the processor cell. That means that after 8 iterations the 8 corners have been sampled + // and it starts at the first corner again. + int samplingWindowPosition; + + // Array with indices of all atoms that are within the sampling window. + // Note 1: that an atom can be more than once in this array if its multiplicity is greater than on. + // Note 2: Indices are into the I array of the neighbor list and not into the atoms array. + std::vector samplingWindowAtoms; + + // The number of atoms inside the sampling window. Counting each atom only once. + int numSamplingWindowAtoms; + + // The number of local atoms that are in the fix group. + int numFixAtomsLocal; + + // Pointer to the EAM potential class. + // This is required to access the Rho arrays calculated by the potential class and its potential tables. + class PairEAM *pairEAM; + + // This array contains a boolean value per atom (real and ghosts) that indicates whether + // the electron density or another property at that site has been affected by one of the accepted MC swaps. + std::vector changedAtoms; + + // This counter indicates the current MPI communication stage to let the + // pack/unpack routines know which data is being transmitted. + int communicationStage; + + // The total number of accepted swaps during the last MC step. + int nAcceptedSwaps; + + // The total number of rejected swaps during the last MC step. + int nRejectedSwaps; + + // A compute used to compute the total potential energy of the system. + class Compute *compute_pe; +}; +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/MDI/Install.sh b/src/MDI/Install.sh index bc19162a17..804e66be5e 100755 --- a/src/MDI/Install.sh +++ b/src/MDI/Install.sh @@ -49,7 +49,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*mdi.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/mdi\/Makefile.lammps @@ -65,7 +65,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*mdi.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings fi fi diff --git a/src/MESONT/Install.sh b/src/MESONT/Install.sh index 6e51bfae64..09e6c03dde 100644 --- a/src/MESONT/Install.sh +++ b/src/MESONT/Install.sh @@ -47,7 +47,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*mesont.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*mesont.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/mesont\/Makefile.lammps @@ -61,7 +61,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*mesont.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*mesont.*$/d' ../Makefile.package.settings fi fi diff --git a/src/MESONT/atom_vec_mesont.h b/src/MESONT/atom_vec_mesont.h index 3df40dc376..44f3f97084 100644 --- a/src/MESONT/atom_vec_mesont.h +++ b/src/MESONT/atom_vec_mesont.h @@ -26,7 +26,7 @@ AtomStyle(mesont,AtomVecMesoNT); namespace LAMMPS_NS { -class AtomVecMesoNT : public AtomVec { +class AtomVecMesoNT : virtual public AtomVec { public: AtomVecMesoNT(class LAMMPS *); }; diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp index 039ec225d7..8f39c2f2d8 100644 --- a/src/MISC/fix_ipi.cpp +++ b/src/MISC/fix_ipi.cpp @@ -379,9 +379,9 @@ void FixIPI::initial_integrate(int /*vflag*/) // kspace->setup() is in some cases not enough since, e.g., g_ewald needs // to be reestimated due to changes in box dimensions. force->init(); - // setup_grid() is necessary for pppm since init() is not calling - // setup() nor setup_grid() upon calling init(). - if (force->kspace->pppmflag) force->kspace->setup_grid(); + // reset_grid() is necessary for pppm since init() is not calling + // setup() nor reset_grid() upon calling init(). + if (force->kspace->pppmflag) force->kspace->reset_grid(); // other kspace styles might need too another setup()? } else if (!reset_flag && kspace_flag) { // original version diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp index 38a09a7d1b..f8cbafaca9 100644 --- a/src/MISC/pair_srp_react.cpp +++ b/src/MISC/pair_srp_react.cpp @@ -34,14 +34,11 @@ There is an example script for this package in examples/PACKAGES/srp_react/. #include "error.h" #include "fix_srp_react.h" #include "force.h" -#include "memory.h" #include "modify.h" -#include "neigh_list.h" #include "neighbor.h" #include "output.h" #include "thermo.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp index c994b02df5..1a9fb1f7c7 100644 --- a/src/MISC/pair_tracker.cpp +++ b/src/MISC/pair_tracker.cpp @@ -27,8 +27,8 @@ #include "neighbor.h" #include "tokenizer.h" #include "update.h" -#include "utils.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/ML-HDNNP/Install.sh b/src/ML-HDNNP/Install.sh index 74e5f1b91e..f343f38851 100644 --- a/src/ML-HDNNP/Install.sh +++ b/src/ML-HDNNP/Install.sh @@ -46,7 +46,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*hdnnp.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*hdnnp.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/hdnnp\/Makefile.lammps @@ -60,7 +60,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*hdnnp.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*hdnnp.*$/d' ../Makefile.package.settings fi fi diff --git a/src/ML-IAP/Install.sh b/src/ML-IAP/Install.sh index 27c9b19b01..18812c6026 100755 --- a/src/ML-IAP/Install.sh +++ b/src/ML-IAP/Install.sh @@ -52,7 +52,7 @@ if (test $1 = 1) then sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_PYTHON |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/python\/Makefile.mliap_python @@ -68,7 +68,7 @@ elif (test $1 = 0) then fi rm -f ../mliap_model_python_couple.cpp ../mliap_model_python_couple.h \ ../mliap_unified_couple.cpp ../mliap_unified_couple.h - sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings elif (test $1 = 2) then if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then @@ -77,12 +77,12 @@ elif (test $1 = 2) then fi rm -f ../mliap_model_python_couple.cpp ../mliap_model_python_couple.h \ ../mliap_unified_couple.cpp ../mliap_unified_couple.h - sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings if (test -e ../Makefile.package) then sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_PYTHON |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/python\/Makefile.mliap_python diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp index 2c025f025a..161613fae6 100644 --- a/src/ML-IAP/compute_mliap.cpp +++ b/src/ML-IAP/compute_mliap.cpp @@ -98,9 +98,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : descriptorflag = 1; } else if (strcmp(arg[iarg],"gradgradflag") == 0) { if (iarg+1 > narg) error->all(FLERR,"Illegal compute mliap command"); - gradgradflag = atoi(arg[iarg+1]); - if (gradgradflag != 0 && gradgradflag != 1) - error->all(FLERR,"Illegal compute mliap command"); + gradgradflag = utils::logical(FLERR, arg[iarg+1], false, lmp); iarg += 2; } else error->all(FLERR,"Illegal compute mliap command"); diff --git a/src/ML-IAP/mliap_model.h b/src/ML-IAP/mliap_model.h index f2a6f4a998..0f7a8e8e4f 100644 --- a/src/ML-IAP/mliap_model.h +++ b/src/ML-IAP/mliap_model.h @@ -14,7 +14,7 @@ #ifndef LMP_MLIAP_MODEL_H #define LMP_MLIAP_MODEL_H -#include "pointers.h" +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp index e1859d8e1d..774d14098d 100644 --- a/src/ML-IAP/mliap_model_python.cpp +++ b/src/ML-IAP/mliap_model_python.cpp @@ -26,7 +26,6 @@ #include "mliap_model_python_couple.h" #include "pair_mliap.h" #include "python_compat.h" -#include "utils.h" #include @@ -125,7 +124,7 @@ void MLIAPModelPython::connect_param_counts() } PyGILState_Release(gstate); model_loaded = 1; - utils::logmesg(lmp, "Loading python model complete.\n"); + if (comm->me == 0) utils::logmesg(lmp, "Loading python model complete.\n"); } /* ---------------------------------------------------------------------- diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp index 38d98510ce..a79a8c0627 100644 --- a/src/ML-IAP/pair_mliap.cpp +++ b/src/ML-IAP/pair_mliap.cpp @@ -30,12 +30,10 @@ #endif #include "atom.h" -#include "comm.h" #include "error.h" #include "force.h" #include "memory.h" #include "neighbor.h" -#include "neigh_request.h" #include #include diff --git a/src/ML-PACE/Install.sh b/src/ML-PACE/Install.sh index c099ddd2c4..c0a0958424 100644 --- a/src/ML-PACE/Install.sh +++ b/src/ML-PACE/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*pace.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/pace\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*pace.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings fi fi diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 619f82f4a8..97ef93ab91 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -19,25 +19,16 @@ #include "mlpod.h" -#include "atom.h" #include "comm.h" #include "error.h" -#include "force.h" -#include "math_const.h" #include "math_special.h" #include "memory.h" -#include "modify.h" -#include "neigh_list.h" -#include "neighbor.h" -#include "pair.h" #include "tokenizer.h" -#include "update.h" #include #include #include -#include -#include +#include using namespace LAMMPS_NS; using MathSpecial::powint; @@ -46,6 +37,10 @@ using MathSpecial::powint; static constexpr double SMALL = 1.0e-10; +FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), podptr(nullptr) +{ +} + void FitPOD::command(int narg, char **arg) { if (narg < 2) utils::missing_cmd_args(FLERR, "fitpod", error); @@ -241,7 +236,7 @@ void FitPOD::get_exyz_files(std::vector& files, const std::string & { auto allfiles = platform::list_directory(datapath); std::sort(allfiles.begin(), allfiles.end()); - for (auto fname : allfiles) { + for (const auto &fname : allfiles) { if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension))) files.push_back(datapath + platform::filepathsep + fname); } @@ -249,10 +244,9 @@ void FitPOD::get_exyz_files(std::vector& files, const std::string & int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, std::string file) { - std::string filename = file; + std::string filename = std::move(file); FILE *fp; if (comm->me == 0) { - fp = utils::open_potential(filename,lmp,nullptr); if (fp == nullptr) error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); @@ -322,7 +316,7 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou int *atomtype, std::string file, std::vector species) { - std::string filename = file; + std::string filename = std::move(file); FILE *fp; if (comm->me == 0) { fp = utils::open_potential(filename,lmp,nullptr); @@ -456,20 +450,20 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou } } -void FitPOD::get_data(datastruct &data, std::vector species) +void FitPOD::get_data(datastruct &data, const std::vector& species) { get_exyz_files(data.data_files, data.data_path, data.file_extension); data.num_atom_sum = get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); data.num_config_sum = data.num_atom.size(); size_t maxname = 9; - for (auto fname : data.data_files) maxname = MAX(maxname,fname.size()); + for (const auto &fname : data.data_files) maxname = MAX(maxname,fname.size()); maxname -= data.data_path.size()+1; const std::string sepline(maxname+46, '-'); if (comm->me == 0) utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n", sepline, "data file", maxname, sepline); int i = 0; - for (auto fname : data.data_files) { + for (const auto &fname : data.data_files) { std::string filename = fname.substr(data.data_path.size()+1); data.filenames.push_back(filename); if (comm->me == 0) @@ -605,7 +599,7 @@ std::vector FitPOD::select(int n, double fraction, int randomize) return selected; } -void FitPOD::select_data(datastruct &newdata, datastruct data) +void FitPOD::select_data(datastruct &newdata, const datastruct &data) { double fraction = data.fraction; int randomize = data.randomize; @@ -695,7 +689,7 @@ void FitPOD::select_data(datastruct &newdata, datastruct data) data.copydatainfo(newdata); size_t maxname = 9; - for (auto fname : data.data_files) maxname = MAX(maxname,fname.size()); + for (const auto &fname : data.data_files) maxname = MAX(maxname,fname.size()); maxname -= data.data_path.size()+1; if (comm->me == 0) @@ -704,7 +698,7 @@ void FitPOD::select_data(datastruct &newdata, datastruct data) "", maxname+90, "data_file", maxname, "", maxname+90); for (int i=0; i< (int) newdata.data_files.size(); i++) { std::string filename = newdata.data_files[i].substr(newdata.data_path.size()+1,newdata.data_files[i].size()); - newdata.filenames.push_back(filename.c_str()); + newdata.filenames.emplace_back(filename.c_str()); if (comm->me == 0) utils::logmesg(lmp, " {:<{}} | {:>8} | {:>8} | {:>8} | {:>8}\n", newdata.filenames[i], maxname, newdata.num_config[i], newdata.num_atom_each_file[i], @@ -717,7 +711,7 @@ void FitPOD::select_data(datastruct &newdata, datastruct data) } } -void FitPOD::read_data_files(std::string data_file, std::vector species) +void FitPOD::read_data_files(const std::string& data_file, const std::vector& species) { datastruct data; @@ -872,7 +866,7 @@ int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numn return nn; } -void FitPOD::allocate_memory(datastruct data) +void FitPOD::allocate_memory(const datastruct &data) { int nd = podptr->pod.nd; memory->create(desc.gd, nd, "fitpod:desc_gd"); @@ -989,7 +983,7 @@ void FitPOD::allocate_memory(datastruct data) } } -void FitPOD::linear_descriptors(datastruct data, int ci) +void FitPOD::linear_descriptors(const datastruct &data, int ci) { int dim = 3; int nd1 = podptr->pod.nd1; @@ -1020,7 +1014,7 @@ void FitPOD::linear_descriptors(datastruct data, int ci) } -void FitPOD::quadratic_descriptors(datastruct data, int ci) +void FitPOD::quadratic_descriptors(const datastruct &data, int ci) { int dim = 3; int natom = data.num_atom[ci]; @@ -1101,7 +1095,7 @@ void FitPOD::quadratic_descriptors(datastruct data, int ci) desc.gdd[dim*natom*nd1234+i] = desc.gdd[dim*natom*nd1234+i]/(natom); } -void FitPOD::cubic_descriptors(datastruct data, int ci) +void FitPOD::cubic_descriptors(const datastruct &data, int ci) { int dim = 3; int natom = data.num_atom[ci]; @@ -1168,7 +1162,7 @@ void FitPOD::cubic_descriptors(datastruct data, int ci) desc.gdd[i] = desc.gdd[i]/(natom*natom); } -void FitPOD::least_squares_matrix(datastruct data, int ci) +void FitPOD::least_squares_matrix(const datastruct &data, int ci) { int dim = 3; int natom = data.num_atom[ci]; @@ -1214,7 +1208,7 @@ void FitPOD::least_squares_matrix(datastruct data, int ci) } -void FitPOD::least_squares_fit(datastruct data) +void FitPOD::least_squares_fit(const datastruct &data) { if (comm->me == 0) utils::logmesg(lmp, "**************** Begin of Least-Squares Fitting ****************\n"); @@ -1308,7 +1302,7 @@ void FitPOD::least_squares_fit(datastruct data) } } -double FitPOD::energyforce_calculation(double *force, double *coeff, datastruct data, int ci) +double FitPOD::energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci) { int dim = 3; int *pbc = podptr->pod.pbc; @@ -1348,7 +1342,7 @@ double FitPOD::energyforce_calculation(double *force, double *coeff, datastruct return energy; } -void FitPOD::print_analysis(datastruct data, double *outarray, double *errors) +void FitPOD::print_analysis(const datastruct &data, double *outarray, double *errors) { int nfiles = data.data_files.size(); // number of files int lm = 10; @@ -1422,7 +1416,7 @@ void FitPOD::print_analysis(datastruct data, double *outarray, double *errors) fclose(fp_analysis); } -void FitPOD::error_analysis(datastruct data, double *coeff) +void FitPOD::error_analysis(const datastruct &data, double *coeff) { int dim = 3; double energy; @@ -1537,7 +1531,10 @@ void FitPOD::error_analysis(datastruct data, double *coeff) nforceall += nforce; ci += 1; } + int q = file + 1; + if (nconfigs == 0) nconfigs = 1; + if (nforceall == 0) nforceall = 1; errors[0 + 4*q] = emae/nconfigs; errors[1 + 4*q] = sqrt(essr/nconfigs); errors[2 + 4*q] = fmae/nforceall; @@ -1550,6 +1547,8 @@ void FitPOD::error_analysis(datastruct data, double *coeff) errors[3] += fssr; } + if (nc == 0) nc = 1; + if (nf == 0) nf = 1; errors[0] = errors[0]/nc; errors[1] = sqrt(errors[1]/nc); errors[2] = errors[2]/nf; @@ -1561,7 +1560,7 @@ void FitPOD::error_analysis(datastruct data, double *coeff) } } -void FitPOD::energyforce_calculation(datastruct data, double *coeff) +void FitPOD::energyforce_calculation(const datastruct &data, double *coeff) { int dim = 3; double energy; @@ -1816,4 +1815,3 @@ void FitPOD::triclinic_lattice_conversion(double *a, double *b, double *c, doubl b[0] = bx; b[1] = by; b[2] = 0.0; c[0] = cx; c[1] = cy; c[2] = cz; } - diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index 7001346522..b359130240 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -11,7 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef COMMAND_CLASS // clang-format off CommandStyle(fitpod,FitPOD); @@ -26,9 +25,11 @@ CommandStyle(fitpod,FitPOD); namespace LAMMPS_NS { class FitPOD : public Command { -private: + public: + FitPOD(LAMMPS *); + void command(int, char **) override; -public: + private: struct datastruct { std::string file_format = "extxyz"; std::string file_extension = "xyz"; @@ -66,7 +67,8 @@ public: double fitting_weights[12] = {100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10}; - void copydatainfo(datastruct &data) { + void copydatainfo(datastruct &data) const + { data.data_path = data_path; data.file_format = file_format; data.file_extension = file_extension; @@ -82,8 +84,7 @@ public: data.precision = precision; data.training = training; data.normalizeenergy = normalizeenergy; - for (int i = 0; i < 12; i++) - data.fitting_weights[i] = fitting_weights[i]; + for (int i = 0; i < 12; i++) data.fitting_weights[i] = fitting_weights[i]; } }; @@ -104,11 +105,11 @@ public: }; struct descriptorstruct { - double *gd; // global descriptors - double *gdd; // derivatives of global descriptors and peratom descriptors - double *A; // least-square matrix for all descriptors - double *b; // least-square vector for all descriptors - double *c; // coefficents of descriptors + double *gd; // global descriptors + double *gdd; // derivatives of global descriptors and peratom descriptors + double *A; // least-square matrix for all descriptors + double *b; // least-square vector for all descriptors + double *c; // coefficents of descriptors int *tmpint; int szd; int szi; @@ -120,9 +121,6 @@ public: neighborstruct nb; class MLPOD *podptr; - FitPOD(LAMMPS *lmp) : Command(lmp) {} - - // functions for collecting/collating arrays void print_matrix(const char *desc, int m, int n, int *a, int lda); @@ -148,38 +146,41 @@ public: // functions for reading input files and fitting - void command(int, char **) override; int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, - std::string &test_path, std::string &training_path, std::string &filenametag, const std::string &data_file); + std::string &test_path, std::string &training_path, std::string &filenametag, + const std::string &data_file); void get_exyz_files(std::vector &, const std::string &, const std::string &); - int get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, std::string file); - int get_number_atoms(std::vector& num_atom, std::vector &num_atom_sum, std::vector& num_config, std::vector training_files); + int get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file); + int get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, + std::vector &num_config, std::vector training_files); void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, - int *atomtype, std::string file, std::vector species); - void get_data(datastruct &data, std::vector species); + int *atomtype, std::string file, std::vector species); + void get_data(datastruct &data, const std::vector& species); std::vector linspace(int start_in, int end_in, int num_in); std::vector shuffle(int start_in, int end_in, int num_in); std::vector select(int n, double fraction, int randomize); - void select_data(datastruct &newdata, datastruct data); - void read_data_files(std::string data_file, std::vector species); - int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); - int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim); + void select_data(datastruct &newdata, const datastruct &data); + void read_data_files(const std::string& data_file, const std::vector& species); + int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, + double rcut, int *pbc, int nx); + int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, + int dim); int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, - double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); - void allocate_memory(datastruct data); - void linear_descriptors(datastruct data, int ci); - void quadratic_descriptors(datastruct data, int ci); - void cubic_descriptors(datastruct data, int ci); - void least_squares_matrix(datastruct data, int ci); - void least_squares_fit(datastruct data); - void print_analysis(datastruct data, double *outarray, double *errors); - void error_analysis(datastruct data, double *coeff); - double energyforce_calculation(double *force, double *coeff, datastruct data, int ci); - void energyforce_calculation(datastruct data, double *coeff); + double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, + int nx); + void allocate_memory(const datastruct &data); + void linear_descriptors(const datastruct &data, int ci); + void quadratic_descriptors(const datastruct &data, int ci); + void cubic_descriptors(const datastruct &data, int ci); + void least_squares_matrix(const datastruct &data, int ci); + void least_squares_fit(const datastruct &data); + void print_analysis(const datastruct &data, double *outarray, double *errors); + void error_analysis(const datastruct &data, double *coeff); + double energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci); + void energyforce_calculation(const datastruct &data, double *coeff); }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp index 2712dd6b65..ef729e3ce6 100644 --- a/src/ML-POD/mlpod.cpp +++ b/src/ML-POD/mlpod.cpp @@ -218,7 +218,7 @@ void MLPOD::podeigenvaluedecomposition(double *Phi, double *Lambda, double *bess int lwork = ns * ns; // the length of the array work, lwork >= max(1,3*N-1) int info = 1; // = 0: successful exit - std::vector work(ns*ns); + std::vector work(lwork); DSYEV(&chv, &chu, &ns, A, &ns, b, work.data(), &lwork, &info); // order eigenvalues and eigenvectors from largest to smallest @@ -695,8 +695,9 @@ void MLPOD::read_coeff_file(const std::string &coeff_file) /*********************************************************************************************************/ -void MLPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype, - int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij) +void MLPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, + int *atomtype, int *alist, int *pairlist, int * /*pairnum*/, + int *pairnumsum, int *tmpint, int natom, int Nij) { int dim = 3; int nelements = pod.nelements; @@ -1641,39 +1642,37 @@ void MLPOD::InitSnap() double rcutmax = 0.0; for (int ielem = 0; ielem < ntypes; ielem++) - rcutmax = MAX(2.0*elemradius[ielem]*rcutfac,rcutmax); + rcutmax = MAX(2.0*elemradius[ielem]*rcutfac,rcutmax); snapSetup(twojmax, ntypes); - //TemplateCopytoDevice(&sna.radelem[1], elemradius, ntypes, backend); - //TemplateCopytoDevice(&sna.wjelem[1], elemweight, ntypes, backend); for (int i=0; i 1.0 ? 1.0 : costhe; costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); theta = acos(costhe); for (int p=0; p -#include using namespace LAMMPS_NS; diff --git a/src/ML-QUIP/Install.sh b/src/ML-QUIP/Install.sh index 20174e664a..03f93c14b8 100755 --- a/src/ML-QUIP/Install.sh +++ b/src/ML-QUIP/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*quip.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*quip.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/quip\/Makefile.lammps\ @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*quip.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*quip.*$/d' ../Makefile.package.settings fi fi diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp index 797020013c..d70344e1fb 100644 --- a/src/ML-SNAP/compute_grid.cpp +++ b/src/ML-SNAP/compute_grid.cpp @@ -13,14 +13,10 @@ #include "compute_grid.h" -#include "atom.h" #include "comm.h" #include "domain.h" #include "error.h" -#include "force.h" #include "memory.h" -#include "modify.h" -#include "update.h" #include diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp index 6f15186625..36c4d25305 100644 --- a/src/ML-SNAP/compute_grid_local.cpp +++ b/src/ML-SNAP/compute_grid_local.cpp @@ -13,14 +13,10 @@ #include "compute_grid_local.h" -#include "atom.h" #include "comm.h" #include "domain.h" #include "error.h" -#include "force.h" #include "memory.h" -#include "modify.h" -#include "update.h" #include diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp index f209cf9fe8..2e2f0cbb66 100644 --- a/src/ML-SNAP/compute_sna_grid.cpp +++ b/src/ML-SNAP/compute_sna_grid.cpp @@ -16,13 +16,11 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "force.h" #include "memory.h" #include "modify.h" #include "sna.h" #include "update.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp index b74fbe59e5..09c989bffb 100644 --- a/src/ML-SNAP/compute_sna_grid_local.cpp +++ b/src/ML-SNAP/compute_sna_grid_local.cpp @@ -16,13 +16,11 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "force.h" #include "memory.h" #include "modify.h" #include "sna.h" #include "update.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index b547345b1f..86d67f94aa 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -23,6 +23,7 @@ #include "neighbor.h" #include +#include using namespace LAMMPS_NS; using MathConst::MY_PI; diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index ddcf44ff45..4d0683b9bc 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -23,6 +23,7 @@ #include "neighbor.h" #include +#include using namespace LAMMPS_NS; using MathConst::DEG2RAD; diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 4a89591612..03027700a6 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -405,6 +405,9 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { line = reader.next_line(); + if (!line) + error->one(FLERR, "Data missing when parsing angle table '{}' line {} of {}.", keyword, i + 1, + tb->ninput); try { ValueTokenizer values(line); values.next_int(); diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index 59bca56d82..76ef120176 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -24,7 +24,7 @@ AtomStyle(angle,AtomVecAngle); namespace LAMMPS_NS { -class AtomVecAngle : public AtomVec { +class AtomVecAngle : virtual public AtomVec { public: AtomVecAngle(class LAMMPS *); ~AtomVecAngle() override; @@ -35,7 +35,7 @@ class AtomVecAngle : public AtomVec { void unpack_restart_init(int) override; void data_atom_post(int) override; - private: + protected: int *num_bond, *num_angle; int **bond_type, **angle_type; int **nspecial; diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index ab61089227..7c99829484 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -24,7 +24,7 @@ AtomStyle(bond,AtomVecBond); namespace LAMMPS_NS { -class AtomVecBond : public AtomVec { +class AtomVecBond : virtual public AtomVec { public: AtomVecBond(class LAMMPS *); ~AtomVecBond() override; @@ -35,7 +35,7 @@ class AtomVecBond : public AtomVec { void unpack_restart_init(int) override; void data_atom_post(int) override; - private: + protected: int *num_bond; int **bond_type; int **nspecial; diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 91e8085f0d..ed3be02812 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -24,7 +24,7 @@ AtomStyle(full,AtomVecFull); namespace LAMMPS_NS { -class AtomVecFull : public AtomVec { +class AtomVecFull : virtual public AtomVec { public: AtomVecFull(class LAMMPS *); ~AtomVecFull() override; @@ -35,7 +35,7 @@ class AtomVecFull : public AtomVec { void unpack_restart_init(int) override; void data_atom_post(int) override; - private: + protected: int *num_bond, *num_angle, *num_dihedral, *num_improper; int **bond_type, **angle_type, **dihedral_type, **improper_type; int **nspecial; diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 8f2bb1dfba..50434d0ae0 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -24,7 +24,7 @@ AtomStyle(molecular,AtomVecMolecular); namespace LAMMPS_NS { -class AtomVecMolecular : public AtomVec { +class AtomVecMolecular : virtual public AtomVec { public: AtomVecMolecular(class LAMMPS *); ~AtomVecMolecular() override; @@ -35,7 +35,7 @@ class AtomVecMolecular : public AtomVec { void unpack_restart_init(int) override; void data_atom_post(int) override; - private: + protected: int *num_bond, *num_angle, *num_dihedral, *num_improper; int **bond_type, **angle_type, **dihedral_type, **improper_type; int **nspecial; diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index f812273f0c..9a13ee2029 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -24,7 +24,7 @@ AtomStyle(template,AtomVecTemplate); namespace LAMMPS_NS { -class AtomVecTemplate : public AtomVec { +class AtomVecTemplate : virtual public AtomVec { public: AtomVecTemplate(class LAMMPS *); diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 0b9cde32e1..5978d63561 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -330,6 +330,9 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { line = reader.next_line(); + if (!line) + error->one(FLERR, "Data missing when parsing bond table '{}' line {} of {}.", keyword, i + 1, + tb->ninput); try { ValueTokenizer values(line); values.next_int(); diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp index 4ad2a57a46..070d0a6972 100644 --- a/src/MOLECULE/dihedral_table.cpp +++ b/src/MOLECULE/dihedral_table.cpp @@ -1021,6 +1021,9 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) for (int i = 0; i < tb->ninput; i++) { line = reader.next_line(); + if (!line) + error->one(FLERR, "Data missing when parsing dihedral table '{}' line {} of {}.", + keyword, i + 1, tb->ninput); try { ValueTokenizer values(line); if (tb->f_unspecified) { diff --git a/src/MOLFILE/Install.sh b/src/MOLFILE/Install.sh index 85885f66b9..3ae4357ade 100755 --- a/src/MOLFILE/Install.sh +++ b/src/MOLFILE/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*molfile.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/molfile\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*molfile.*$/d' ../Makefile.package.settings fi fi diff --git a/src/MSCG/Install.sh b/src/MSCG/Install.sh index 353403c7da..67f0f837ce 100755 --- a/src/MSCG/Install.sh +++ b/src/MSCG/Install.sh @@ -43,7 +43,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*mscg.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*mscg.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/mscg\/Makefile.lammps @@ -57,7 +57,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*mscg.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*mscg.*$/d' ../Makefile.package.settings fi fi diff --git a/src/Makefile b/src/Makefile index 05afcaf91c..6f3ece5376 100644 --- a/src/Makefile +++ b/src/Makefile @@ -55,7 +55,7 @@ PACKAGE = \ awpmd \ bocs \ body \ - bpm \ + bpm \ brownian \ cg-dna \ cg-spica \ diff --git a/src/NETCDF/Install.sh b/src/NETCDF/Install.sh index 4d21f0f894..8c70d84fd8 100755 --- a/src/NETCDF/Install.sh +++ b/src/NETCDF/Install.sh @@ -42,7 +42,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*netcdf.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*netcdf.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/netcdf\/Makefile.lammps @@ -57,7 +57,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*netcdf.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*netcdf.*$/d' ../Makefile.package.settings fi fi diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index 411b16441b..3a249bad82 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -25,7 +25,6 @@ #include "error.h" #include "force.h" #include "neighbor.h" -#include "neigh_request.h" #include "universe.h" #include "update.h" diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp index 7fb4f7e929..66cb32fdf5 100644 --- a/src/OPENMP/msm_cg_omp.cpp +++ b/src/OPENMP/msm_cg_omp.cpp @@ -23,7 +23,7 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "memory.h" #include "neighbor.h" #include "thr_omp.h" @@ -59,7 +59,7 @@ MSMCGOMP::MSMCGOMP(LAMMPS *lmp) : MSMOMP(lmp), void MSMCGOMP::settings(int narg, char **arg) { if ((narg < 1) || (narg > 2)) - error->all(FLERR,"Illegal kspace_style msm/cg/omp command"); + error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); MSMOMP::settings(narg,arg); @@ -166,7 +166,7 @@ void MSMCGOMP::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_RHO, + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points @@ -175,7 +175,7 @@ void MSMCGOMP::compute(int eflag, int vflag) for (int n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO, + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); @@ -188,15 +188,15 @@ void MSMCGOMP::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO, + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { @@ -207,7 +207,7 @@ void MSMCGOMP::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -220,27 +220,27 @@ void MSMCGOMP::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD, + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(GridComm::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_AD, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(GridComm::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/OPENMP/pair_brownian_omp.cpp b/src/OPENMP/pair_brownian_omp.cpp index de095bb063..45288f13dd 100644 --- a/src/OPENMP/pair_brownian_omp.cpp +++ b/src/OPENMP/pair_brownian_omp.cpp @@ -197,7 +197,6 @@ void PairBrownianOMP::eval(int iifrom, int iito, ThrData * const thr) double prethermostat; double xl[3],a_sq,a_sh,a_pu,Fbmag; double p1[3],p2[3],p3[3]; - int overlaps = 0; // scale factor for Brownian moments @@ -252,10 +251,6 @@ void PairBrownianOMP::eval(int iifrom, int iito, ThrData * const thr) h_sep = r - 2.0*radi; - // check for overlaps - - if (h_sep < 0.0) overlaps++; - // if less than minimum gap, use minimum gap instead if (r < cut_inner[itype][jtype]) diff --git a/src/OPENMP/pair_brownian_poly_omp.cpp b/src/OPENMP/pair_brownian_poly_omp.cpp index 2d28c47a1d..91a496979d 100644 --- a/src/OPENMP/pair_brownian_poly_omp.cpp +++ b/src/OPENMP/pair_brownian_poly_omp.cpp @@ -187,7 +187,6 @@ void PairBrownianPolyOMP::eval(int iifrom, int iito, ThrData * const thr) RanMars &rng = *random_thr[thr->get_tid()]; double vxmu2f = force->vxmu2f; - int overlaps = 0; double randr; double prethermostat; double xl[3],a_sq,a_sh,a_pu,Fbmag; @@ -248,10 +247,6 @@ void PairBrownianPolyOMP::eval(int iifrom, int iito, ThrData * const thr) h_sep = r - radi-radj; - // check for overlaps - - if (h_sep < 0.0) overlaps++; - // if less than minimum gap, use minimum gap instead if (r < cut_inner[itype][jtype]) diff --git a/src/OPENMP/pair_dpd_ext_omp.cpp b/src/OPENMP/pair_dpd_ext_omp.cpp new file mode 100644 index 0000000000..e84c1360da --- /dev/null +++ b/src/OPENMP/pair_dpd_ext_omp.cpp @@ -0,0 +1,273 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_dpd_ext_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "update.h" +#include "random_mars.h" +#include "suffix.h" + +#include + +#include "omp_compat.h" +using namespace LAMMPS_NS; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +PairDPDExtOMP::PairDPDExtOMP(LAMMPS *lmp) : + PairDPDExt(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; + random_thr = nullptr; + nthreads = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairDPDExtOMP::~PairDPDExtOMP() +{ + if (random_thr) { + for (int i=1; i < nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + random_thr = nullptr; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDExtOMP::compute(int eflag, int vflag) +{ + ev_init(eflag,vflag); + + const int nall = atom->nlocal + atom->nghost; + const int inum = list->inum; + + // number of threads has changed. reallocate pool of pRNGs + if (nthreads != comm->nthreads) { + if (random_thr) { + for (int i=1; i < nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + } + + nthreads = comm->nthreads; + random_thr = new RanMars*[nthreads]; + for (int i=1; i < nthreads; ++i) + random_thr[i] = nullptr; + + // to ensure full compatibility with the serial DPD style + // we use the serial random number generator instance for thread 0 + random_thr[0] = random; + } + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + // generate a random number generator instance for + // all threads != 0. make sure we use unique seeds. + if ((tid > 0) && (random_thr[tid] == nullptr)) + random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me + + comm->nprocs*tid); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd; + double P[3][3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + + const auto * _noalias const x = (dbl3_t *) atom->x[0]; + const auto * _noalias const v = (dbl3_t *) atom->v[0]; + auto * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double *special_lj = force->special_lj; + const double dtinvsqrt = 1.0/sqrt(update->dt); + double fxtmp,fytmp,fztmp; + RanMars &rng = *random_thr[thr->get_tid()]; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + vxtmp = v[i].x; + vytmp = v[i].y; + vztmp = v[i].z; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + delvx = vxtmp - v[j].x; + delvy = vytmp - v[j].y; + delvz = vztmp - v[j].z; + dot = delx*delvx + dely*delvy + delz*delvz; + + P[0][0] = 1.0 - delx*delx*rinv*rinv; + P[0][1] = - delx*dely*rinv*rinv; + P[0][2] = - delx*delz*rinv*rinv; + + P[1][0] = P[0][1]; + P[1][1] = 1.0 - dely*dely*rinv*rinv; + P[1][2] = - dely*delz*rinv*rinv; + + P[2][0] = P[0][2]; + P[2][1] = P[1][2]; + P[2][2] = 1.0 - delz*delz*rinv*rinv; + + wd = 1.0 - r/cut[itype][jtype]; + wdPar = pow(wd,ws[itype][jtype]); + wdPerp = pow(wd,wsT[itype][jtype]); + + randnum = rng.gaussian(); + randnumx = rng.gaussian(); + randnumy = rng.gaussian(); + randnumz = rng.gaussian(); + + // conservative force + fpair = a0[itype][jtype]*wd; + + // drag force - parallel + fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv; + + // random force - parallel + fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; + + fpairx = fpair*rinv*delx; + fpairy = fpair*rinv*dely; + fpairz = fpair*rinv*delz; + + // drag force - perpendicular + fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz); + fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz); + fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz); + + // random force - perpendicular + fpairx += sigmaT[itype][jtype]*wdPerp* + (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt; + fpairy += sigmaT[itype][jtype]*wdPerp* + (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; + fpairz += sigmaT[itype][jtype]*wdPerp* + (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt; + + fpairx *= factor_dpd; + fpairy *= factor_dpd; + fpairz *= factor_dpd; + + fxtmp += fpairx; + fytmp += fpairy; + fztmp += fpairz; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= fpairx; + f[j].y -= fpairy; + f[j].z -= fpairz; + } + + if (EFLAG) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + + if (EVFLAG) ev_tally_xyz_thr(this, i,j,nlocal,NEWTON_PAIR,evdwl,0.0, + fpairx,fpairy,fpairz,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDExtOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairDPDExt::memory_usage(); + bytes += (double)comm->nthreads * sizeof(RanMars*); + bytes += (double)comm->nthreads * sizeof(RanMars); + + return bytes; +} diff --git a/src/OPENMP/pair_dpd_ext_omp.h b/src/OPENMP/pair_dpd_ext_omp.h new file mode 100644 index 0000000000..4ea82bbef5 --- /dev/null +++ b/src/OPENMP/pair_dpd_ext_omp.h @@ -0,0 +1,51 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/ext/omp,PairDPDExtOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_EXT_OMP_H +#define LMP_PAIR_DPD_EXT_OMP_H + +#include "pair_dpd_ext.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairDPDExtOMP : public PairDPDExt, public ThrOMP { + + public: + PairDPDExtOMP(class LAMMPS *); + ~PairDPDExtOMP() override; + + void compute(int, int) override; + double memory_usage() override; + + protected: + class RanMars **random_thr; + int nthreads; + + private: + template + void eval(int ifrom, int ito, ThrData *const thr); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/OPENMP/pair_dpd_ext_tstat_omp.cpp b/src/OPENMP/pair_dpd_ext_tstat_omp.cpp new file mode 100644 index 0000000000..fa4c80abaa --- /dev/null +++ b/src/OPENMP/pair_dpd_ext_tstat_omp.cpp @@ -0,0 +1,275 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_dpd_ext_tstat_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "update.h" +#include "random_mars.h" +#include "suffix.h" + +#include + +#include "omp_compat.h" +using namespace LAMMPS_NS; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +PairDPDExtTstatOMP::PairDPDExtTstatOMP(LAMMPS *lmp) : + PairDPDExtTstat(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; + random_thr = nullptr; + nthreads = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairDPDExtTstatOMP::~PairDPDExtTstatOMP() +{ + if (random_thr) { + for (int i=1; i < nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + random_thr = nullptr; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDExtTstatOMP::compute(int eflag, int vflag) +{ + ev_init(eflag,vflag); + + const int nall = atom->nlocal + atom->nghost; + const int inum = list->inum; + + // number of threads has changed. reallocate pool of pRNGs + if (nthreads != comm->nthreads) { + if (random_thr) { + for (int i=1; i < nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + } + + nthreads = comm->nthreads; + random_thr = new RanMars*[nthreads]; + for (int i=1; i < nthreads; ++i) + random_thr[i] = nullptr; + + // to ensure full compatibility with the serial DPD style + // we use the serial random number generator instance for thread 0 + random_thr[0] = random; + } + + // adjust sigma if target T is changing + + if (t_start != t_stop) { + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + temperature = t_start + delta * (t_stop-t_start); + double boltz = force->boltz; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + sigma[i][j] = sigma[j][i] = sqrt(2.0*boltz*temperature*gamma[i][j]); + sigmaT[i][j] = sigmaT[j][i] = sqrt(2.0*boltz*temperature*gammaT[i][j]); + } + } + } + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + // generate a random number generator instance for + // all threads != 0. make sure we use unique seeds. + if ((tid > 0) && (random_thr[tid] == nullptr)) + random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me + + comm->nprocs*tid); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd; + double P[3][3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + const auto * _noalias const x = (dbl3_t *) atom->x[0]; + const auto * _noalias const v = (dbl3_t *) atom->v[0]; + auto * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double *special_lj = force->special_lj; + const double dtinvsqrt = 1.0/sqrt(update->dt); + double fxtmp,fytmp,fztmp; + RanMars &rng = *random_thr[thr->get_tid()]; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + vxtmp = v[i].x; + vytmp = v[i].y; + vztmp = v[i].z; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + delvx = vxtmp - v[j].x; + delvy = vytmp - v[j].y; + delvz = vztmp - v[j].z; + dot = delx*delvx + dely*delvy + delz*delvz; + + P[0][0] = 1.0 - delx*delx*rinv*rinv; + P[0][1] = - delx*dely*rinv*rinv; + P[0][2] = - delx*delz*rinv*rinv; + + P[1][0] = P[0][1]; + P[1][1] = 1.0 - dely*dely*rinv*rinv; + P[1][2] = - dely*delz*rinv*rinv; + + P[2][0] = P[0][2]; + P[2][1] = P[1][2]; + P[2][2] = 1.0 - delz*delz*rinv*rinv; + + wd = 1.0 - r/cut[itype][jtype]; + wdPar = pow(wd,ws[itype][jtype]); + wdPerp = pow(wd,wsT[itype][jtype]); + + randnum = rng.gaussian(); + randnumx = rng.gaussian(); + randnumy = rng.gaussian(); + randnumz = rng.gaussian(); + + // drag force - parallel + fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv; + + // random force - parallel + fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; + + fpairx = fpair*rinv*delx; + fpairy = fpair*rinv*dely; + fpairz = fpair*rinv*delz; + + // drag force - perpendicular + fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz); + fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz); + fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz); + + // random force - perpendicular + fpairx += sigmaT[itype][jtype]*wdPerp* + (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt; + fpairy += sigmaT[itype][jtype]*wdPerp* + (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; + fpairz += sigmaT[itype][jtype]*wdPerp* + (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt; + + fpairx *= factor_dpd; + fpairy *= factor_dpd; + fpairz *= factor_dpd; + + fxtmp += fpairx; + fytmp += fpairy; + fztmp += fpairz; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= fpairx; + f[j].y -= fpairy; + f[j].z -= fpairz; + } + + if (EVFLAG) ev_tally_xyz_thr(this, i,j,nlocal,NEWTON_PAIR,0.0,0.0, + fpairx,fpairy,fpairz,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDExtTstatOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairDPDExtTstat::memory_usage(); + bytes += (double)comm->nthreads * sizeof(RanMars*); + bytes += (double)comm->nthreads * sizeof(RanMars); + + return bytes; +} diff --git a/src/OPENMP/pair_dpd_ext_tstat_omp.h b/src/OPENMP/pair_dpd_ext_tstat_omp.h new file mode 100644 index 0000000000..ef6d0494be --- /dev/null +++ b/src/OPENMP/pair_dpd_ext_tstat_omp.h @@ -0,0 +1,51 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/ext/tstat/omp,PairDPDExtTstatOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_EXT_TSTAT_OMP_H +#define LMP_PAIR_DPD_EXT_TSTAT_OMP_H + +#include "pair_dpd_ext_tstat.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairDPDExtTstatOMP : public PairDPDExtTstat, public ThrOMP { + + public: + PairDPDExtTstatOMP(class LAMMPS *); + ~PairDPDExtTstatOMP() override; + + void compute(int, int) override; + double memory_usage() override; + + protected: + class RanMars **random_thr; + int nthreads; + + private: + template + void eval(int ifrom, int ito, ThrData *const thr); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/OPENMP/pair_lubricate_omp.cpp b/src/OPENMP/pair_lubricate_omp.cpp index 260fcdfdc7..2145744a5b 100644 --- a/src/OPENMP/pair_lubricate_omp.cpp +++ b/src/OPENMP/pair_lubricate_omp.cpp @@ -162,8 +162,6 @@ void PairLubricateOMP::eval(int iifrom, int iito, ThrData * const thr) const int * const type = atom->type; const int nlocal = atom->nlocal; - int overlaps = 0; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -317,10 +315,6 @@ void PairLubricateOMP::eval(int iifrom, int iito, ThrData * const thr) h_sep = r - 2.0*radi; - // check for overlaps - - if (h_sep < 0.0) overlaps++; - // if less than the minimum gap use the minimum gap instead if (r < cut_inner[itype][jtype]) diff --git a/src/OPENMP/pair_lubricate_poly_omp.cpp b/src/OPENMP/pair_lubricate_poly_omp.cpp index b4c2380532..5b98ec7b14 100644 --- a/src/OPENMP/pair_lubricate_poly_omp.cpp +++ b/src/OPENMP/pair_lubricate_poly_omp.cpp @@ -163,8 +163,6 @@ void PairLubricatePolyOMP::eval(int iifrom, int iito, ThrData * const thr) const int * const type = atom->type; const int nlocal = atom->nlocal; - int overlaps = 0; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -322,10 +320,6 @@ void PairLubricatePolyOMP::eval(int iifrom, int iito, ThrData * const thr) h_sep = r - radi-radj; - // check for overlaps - - if (h_sep < 0.0) overlaps++; - // if less than the minimum gap use the minimum gap instead if (r < cut_inner[itype][jtype]) diff --git a/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp b/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp index e8db77389f..6e1db5ffe7 100644 --- a/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp +++ b/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp @@ -56,7 +56,6 @@ namespace ReaxFF { int start_j, end_j, hb_start_j, hb_end_j; int hblist[MAX_BONDS]; int itr, top; - int num_hb_intrs = 0; double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; double e_hb, e_hb_thr = 0.0, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3; rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk; @@ -140,7 +139,6 @@ namespace ReaxFF { type_i = system->my_atoms[i].type; if (type_i < 0) continue; hbp = &(system->reax_param.hbp[type_i][type_j][type_k]); - ++num_hb_intrs; Calculate_Theta(pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, &theta, &cos_theta); diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp index b93979b3f7..586c44be08 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp +++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp @@ -23,17 +23,15 @@ #include "atom.h" #include "citeme.h" -#include "comm.h" #include "error.h" #include "force.h" #include "interlayer_taper.h" #include "memory.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include -#include +#include using namespace LAMMPS_NS; using namespace InterLayer; diff --git a/src/OPT/pair_ilp_tmd_opt.cpp b/src/OPT/pair_ilp_tmd_opt.cpp index 4a394ea5b8..834f2a0c9f 100644 --- a/src/OPT/pair_ilp_tmd_opt.cpp +++ b/src/OPT/pair_ilp_tmd_opt.cpp @@ -33,17 +33,10 @@ #include "pair_ilp_tmd_opt.h" #include "atom.h" -#include "citeme.h" #include "comm.h" -#include "error.h" -#include "force.h" #include "interlayer_taper.h" #include "memory.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "neighbor.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/OPT/pair_saip_metal_opt.cpp b/src/OPT/pair_saip_metal_opt.cpp index d63294a5c4..e64b3a189e 100644 --- a/src/OPT/pair_saip_metal_opt.cpp +++ b/src/OPT/pair_saip_metal_opt.cpp @@ -34,17 +34,10 @@ #include "pair_saip_metal_opt.h" #include "atom.h" -#include "citeme.h" #include "comm.h" -#include "error.h" -#include "force.h" #include "interlayer_taper.h" #include "memory.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "neighbor.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index e3072d127d..4e05a1728b 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -24,7 +24,7 @@ AtomStyle(peri,AtomVecPeri); namespace LAMMPS_NS { -class AtomVecPeri : public AtomVec { +class AtomVecPeri : virtual public AtomVec { public: AtomVecPeri(class LAMMPS *); diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index 71542b78c5..3d965b7280 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -27,7 +27,6 @@ #include "comm.h" #include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "pair.h" #include "lattice.h" #include "memory.h" diff --git a/src/PHONON/third_order.cpp b/src/PHONON/third_order.cpp index b7bba13c9f..4a8948de77 100644 --- a/src/PHONON/third_order.cpp +++ b/src/PHONON/third_order.cpp @@ -34,7 +34,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "timer.h" diff --git a/src/PLUGIN/Install.sh b/src/PLUGIN/Install.sh index 0df642193e..86de36d7df 100755 --- a/src/PLUGIN/Install.sh +++ b/src/PLUGIN/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*plugin.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*plugin.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/plugin\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*plugin.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*plugin.*$/d' ../Makefile.package.settings fi fi diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp index 6cb8c14b8a..f4a0903be4 100644 --- a/src/PLUGIN/plugin.cpp +++ b/src/PLUGIN/plugin.cpp @@ -21,7 +21,6 @@ #include "force.h" #include "input.h" #include "modify.h" -#include "region.h" #include #include diff --git a/src/PLUMED/Install.sh b/src/PLUMED/Install.sh index f879d42feb..500a55ec77 100755 --- a/src/PLUMED/Install.sh +++ b/src/PLUMED/Install.sh @@ -45,7 +45,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*plumed.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*plumed.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/plumed\/Makefile.lammps @@ -59,7 +59,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*plumed.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*plumed.*$/d' ../Makefile.package.settings fi fi diff --git a/src/POEMS/Install.sh b/src/POEMS/Install.sh index be407d76f0..37f8404738 100755 --- a/src/POEMS/Install.sh +++ b/src/POEMS/Install.sh @@ -44,7 +44,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*poems.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/poems\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*poems.*$/d' ../Makefile.package.settings fi fi diff --git a/src/PYTHON/Install.sh b/src/PYTHON/Install.sh index 8c394d43ad..b23cf574f8 100755 --- a/src/PYTHON/Install.sh +++ b/src/PYTHON/Install.sh @@ -50,7 +50,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*python.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*python.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/python\/Makefile.lammps @@ -65,7 +65,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*python.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*python.*$/d' ../Makefile.package.settings fi fi diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index fd02f8f240..c8112ca24d 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -60,7 +60,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : b_t(nullptr), p(nullptr), q(nullptr), r(nullptr), d(nullptr), qf(nullptr), q1(nullptr), q2(nullptr), qv(nullptr) { - if (narg < 8) error->all(FLERR,"Illegal fix qeq command"); + if (narg < 8) utils::missing_cmd_args(FLERR, "fix " + std::string(style), error); scalar_flag = 1; extscalar = 0; diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index 8e66d7e25f..3bc0650ef1 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -34,8 +33,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -FixQEqDynamic::FixQEqDynamic(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) +FixQEqDynamic::FixQEqDynamic(LAMMPS *lmp, int narg, char **arg) : FixQEq(lmp, narg, arg) { qdamp = 0.10; qstep = 0.02; @@ -43,19 +41,20 @@ FixQEqDynamic::FixQEqDynamic(LAMMPS *lmp, int narg, char **arg) : int iarg = 8; while (iarg < narg) { - if (strcmp(arg[iarg],"qdamp") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/dynamic command"); - qdamp = atof(arg[iarg+1]); + if (strcmp(arg[iarg], "qdamp") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/dynamic qdamp", error); + qdamp = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"qstep") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/dynamic command"); - qstep = atof(arg[iarg+1]); + } else if (strcmp(arg[iarg], "qstep") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/dynamic qstep", error); + qstep = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"warn") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/dynamic command"); - maxwarn = utils::logical(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "warn") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/dynamic warn", error); + maxwarn = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else error->all(FLERR,"Illegal fix qeq/dynamic command"); + } else + error->all(FLERR, "Unknown fix qeq/dynamic keyword: {}", arg[iarg]); } } @@ -69,16 +68,17 @@ void FixQEqDynamic::init() if (tolerance < 1e-4) if (comm->me == 0) - error->warning(FLERR,"Fix qeq/dynamic tolerance may be too small for damped dynamics"); + error->warning(FLERR, "Fix qeq/dynamic tolerance {} may be too small for damped dynamics", + tolerance); } /* ---------------------------------------------------------------------- */ void FixQEqDynamic::pre_force(int /*vflag*/) { - int i,ii,iloop,inum,*ilist; - double qmass,dtq2; - double enegchkall,enegmaxall; + int i, ii, iloop, inum, *ilist; + double qmass, dtq2; + double enegchkall, enegmaxall; double *q = atom->q; int *mask = atom->mask; @@ -94,20 +94,20 @@ void FixQEqDynamic::pre_force(int /*vflag*/) inum = list->inum; ilist = list->ilist; - qmass = 0.016; - dtq2 = 0.5*qstep*qstep/qmass; + qmass = 0.016; + dtq2 = 0.5 * qstep * qstep / qmass; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; q1[i] = q2[i] = qf[i] = 0.0; } - for (iloop = 0; iloop < maxiter; iloop ++) { + for (iloop = 0; iloop < maxiter; iloop++) { for (ii = 0; ii < inum; ii++) { i = ilist[ii]; if (mask[i] & groupbit) { - q1[i] += qf[i]*dtq2 - qdamp*q1[i]; - q[i] += q1[i]; + q1[i] += qf[i] * dtq2 - qdamp * q1[i]; + q[i] += q1[i]; } } @@ -119,34 +119,32 @@ void FixQEqDynamic::pre_force(int /*vflag*/) enegchk = enegmax = 0.0; - for (ii = 0; ii < inum ; ii++) { + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; if (mask[i] & groupbit) { - q2[i] = enegtot-qf[i]; - enegmax = MAX(enegmax,fabs(q2[i])); + q2[i] = enegtot - qf[i]; + enegmax = MAX(enegmax, fabs(q2[i])); enegchk += fabs(q2[i]); qf[i] = q2[i]; } } - MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world); - enegchk = enegchkall/ngroup; - MPI_Allreduce(&enegmax,&enegmaxall,1,MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(&enegchk, &enegchkall, 1, MPI_DOUBLE, MPI_SUM, world); + enegchk = enegchkall / ngroup; + MPI_Allreduce(&enegmax, &enegmaxall, 1, MPI_DOUBLE, MPI_MAX, world); enegmax = enegmaxall; - if ((enegchk <= tolerance) && (enegmax <= 100.0*tolerance)) break; + if ((enegchk <= tolerance) && (enegmax <= 100.0 * tolerance)) break; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (mask[i] & groupbit) - q1[i] += qf[i]*dtq2 - qdamp*q1[i]; + if (mask[i] & groupbit) q1[i] += qf[i] * dtq2 - qdamp * q1[i]; } } matvecs = iloop; if ((comm->me == 0) && maxwarn && (iloop >= maxiter)) - error->warning(FLERR,"Charges did not converge at step {}: {}", - update->ntimestep,enegchk); + error->warning(FLERR, "Charges did not converge at step {}: {}", update->ntimestep, enegchk); if (force->kspace) force->kspace->qsum_qsq(); } @@ -172,8 +170,7 @@ double FixQEqDynamic::compute_eneg() for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (mask[i] & groupbit) - qf[i] = 0.0; + if (mask[i] & groupbit) qf[i] = 0.0; } // communicating charge force to all nodes, first forward then reverse @@ -198,12 +195,12 @@ double FixQEqDynamic::compute_eneg() delr[0] = x[i][0] - x[j][0]; delr[1] = x[i][1] - x[j][1]; delr[2] = x[i][2] - x[j][2]; - rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; + rsq = delr[0] * delr[0] + delr[1] * delr[1] + delr[2] * delr[2]; if (rsq > cutoff_sq) continue; r = sqrt(rsq); - rinv = 1.0/r; + rinv = 1.0 / r; qf[i] += q[j] * rinv; qf[j] += q[i] * rinv; } @@ -218,20 +215,17 @@ double FixQEqDynamic::compute_eneg() eneg = enegtot = 0.0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (mask[i] & groupbit) - eneg += qf[i]; + if (mask[i] & groupbit) eneg += qf[i]; } - MPI_Allreduce(&eneg,&enegtot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&eneg, &enegtot, 1, MPI_DOUBLE, MPI_SUM, world); return enegtot; - } /* ---------------------------------------------------------------------- */ -int FixQEqDynamic::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int FixQEqDynamic::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { - int m=0; + int m = 0; if (pack_flag == 1) for (m = 0; m < n; m++) buf[m] = atom->q[list[m]]; diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index b84cb3ca83..34ef51d947 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -45,7 +44,7 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg), comb(nullptr), comb3(nullptr) + FixQEq(lmp, narg, arg), comb(nullptr), comb3(nullptr) { qdamp = 0.20; qstep = 0.20; @@ -53,19 +52,20 @@ FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) : int iarg = 8; while (iarg < narg) { - if (strcmp(arg[iarg],"qdamp") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/fire command"); - qdamp = atof(arg[iarg+1]); + if (strcmp(arg[iarg], "qdamp") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/fire qdamp", error); + qdamp = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"qstep") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/fire command"); - qstep = atof(arg[iarg+1]); + } else if (strcmp(arg[iarg], "qstep") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/fire qstep", error); + qstep = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"warn") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/fire command"); - maxwarn = utils::logical(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "warn") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/fire warn", error); + maxwarn = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else error->all(FLERR,"Illegal fix qeq/fire command"); + } else + error->all(FLERR, "Unknown fix qeq/fire keyword: {}", arg[iarg]); } } @@ -79,10 +79,11 @@ void FixQEqFire::init() if (tolerance < 1e-4) if (comm->me == 0) - error->warning(FLERR,"Fix qeq/fire tolerance may be too small for damped fires"); + error->warning(FLERR, "Fix qeq/fire tolerance {} may be too small for damped fires", + tolerance); - comb3 = dynamic_cast(force->pair_match("^comb3",0)); - if (!comb3) comb = dynamic_cast(force->pair_match("^comb",0)); + comb3 = dynamic_cast(force->pair_match("^comb3", 0)); + if (!comb3) comb = dynamic_cast(force->pair_match("^comb", 0)); } /* ---------------------------------------------------------------------- */ @@ -90,13 +91,13 @@ void FixQEqFire::init() void FixQEqFire::pre_force(int /*vflag*/) { int inum, *ilist; - int i,ii,iloop; + int i, ii, iloop; double *q = atom->q; - double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall; - double scale1,scale2; - double dtvone,dtv; - double enegtot,enegchk; + double vmax, vdotf, vdotfall, vdotv, vdotvall, fdotf, fdotfall; + double scale1, scale2; + double dtvone, dtv; + double enegtot, enegchk; double alpha = qdamp; double dt, dtmax; double enegchkall; @@ -118,15 +119,15 @@ void FixQEqFire::pre_force(int /*vflag*/) dt = qstep; dtmax = TMAX * dt; - for (iloop = 0; iloop < maxiter; iloop ++) { + for (iloop = 0; iloop < maxiter; iloop++) { pack_flag = 1; comm->forward_comm(this); if (comb) { - comb->yasu_char(qf,igroup); + comb->yasu_char(qf, igroup); enegtot = comb->enegtot / ngroup; } else if (comb3) { - comb3->combqeq(qf,igroup); + comb3->combqeq(qf, igroup); enegtot = comb3->enegtot / ngroup; } else { enegtot = compute_eneg(); @@ -135,7 +136,7 @@ void FixQEqFire::pre_force(int /*vflag*/) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - qf[i] -= enegtot; // Enforce adiabatic + qf[i] -= enegtot; // Enforce adiabatic } // FIRE minimization algorithm @@ -143,30 +144,32 @@ void FixQEqFire::pre_force(int /*vflag*/) vdotf = 0.0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - vdotf += (qv[i]*qf[i]); + vdotf += (qv[i] * qf[i]); } - MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&vdotf, &vdotfall, 1, MPI_DOUBLE, MPI_SUM, world); if (vdotfall > 0.0) { vdotv = fdotf = 0.0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - vdotv += qv[i]*qv[i]; - fdotf += qf[i]*qf[i]; + vdotv += qv[i] * qv[i]; + fdotf += qf[i] * qf[i]; } - MPI_Allreduce(&vdotv,&vdotvall,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&vdotv, &vdotvall, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&fdotf, &fdotfall, 1, MPI_DOUBLE, MPI_SUM, world); scale1 = 1.0 - alpha; - if (fdotfall == 0.0) scale2 = 0.0; - else scale2 = alpha * sqrt(vdotvall/fdotfall); + if (fdotfall == 0.0) + scale2 = 0.0; + else + scale2 = alpha * sqrt(vdotvall / fdotfall); for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - qv[i] = scale1*qv[i] + scale2*qf[i]; + qv[i] = scale1 * qv[i] + scale2 * qf[i]; } if (ntimestep - last_negative > DELAYSTEP) { - dt = MIN(dt*DT_GROW,dtmax); + dt = MIN(dt * DT_GROW, dtmax); alpha *= ALPHA_SHRINK; } } else { @@ -184,10 +187,10 @@ void FixQEqFire::pre_force(int /*vflag*/) double dmax = 0.1; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - vmax = MAX(fabs(qv[i]),0); - if (dtvone*vmax > dmax) dtvone = dmax/vmax; + vmax = MAX(fabs(qv[i]), 0); + if (dtvone * vmax > dmax) dtvone = dmax / vmax; } - MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world); + MPI_Allreduce(&dtvone, &dtv, 1, MPI_DOUBLE, MPI_MIN, world); //dtv = dt; // Euler integration step @@ -198,7 +201,7 @@ void FixQEqFire::pre_force(int /*vflag*/) qv[i] += dtv * qf[i]; enegchk += fabs(qf[i]); } - MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&enegchk, &enegchkall, 1, MPI_DOUBLE, MPI_SUM, world); enegchk = enegchkall / ngroup; if (enegchk < tolerance) break; @@ -206,8 +209,7 @@ void FixQEqFire::pre_force(int /*vflag*/) matvecs = iloop; if ((comm->me == 0) && maxwarn && (iloop >= maxiter)) - error->warning(FLERR,"Charges did not converge at step {}: {}", - update->ntimestep,enegchk); + error->warning(FLERR, "Charges did not converge at step {}: {}", update->ntimestep, enegchk); if (force->kspace) force->kspace->qsum_qsq(); } @@ -233,8 +235,7 @@ double FixQEqFire::compute_eneg() for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (mask[i] & groupbit) - qf[i] = 0.0; + if (mask[i] & groupbit) qf[i] = 0.0; } // communicating charge force to all nodes, first forward then reverse @@ -259,12 +260,12 @@ double FixQEqFire::compute_eneg() delr[0] = x[i][0] - x[j][0]; delr[1] = x[i][1] - x[j][1]; delr[2] = x[i][2] - x[j][2]; - rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; + rsq = delr[0] * delr[0] + delr[1] * delr[1] + delr[2] * delr[2]; if (rsq > cutoff_sq) continue; r = sqrt(rsq); - rinv = 1.0/r; + rinv = 1.0 / r; qf[i] += q[j] * rinv; qf[j] += q[i] * rinv; } @@ -279,18 +280,15 @@ double FixQEqFire::compute_eneg() eneg = enegtot = 0.0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (mask[i] & groupbit) - eneg += qf[i]; + if (mask[i] & groupbit) eneg += qf[i]; } - MPI_Allreduce(&eneg,&enegtot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&eneg, &enegtot, 1, MPI_DOUBLE, MPI_SUM, world); return enegtot; - } /* ---------------------------------------------------------------------- */ -int FixQEqFire::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int FixQEqFire::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int m = 0; diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 4f82bea4b5..3eb150559c 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -35,13 +34,15 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -FixQEqPoint::FixQEqPoint(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) { +FixQEqPoint::FixQEqPoint(LAMMPS *lmp, int narg, char **arg) : FixQEq(lmp, narg, arg) +{ if (narg == 10) { - if (strcmp(arg[8],"warn") == 0) { - maxwarn = utils::logical(FLERR,arg[9],false,lmp); - } else error->all(FLERR,"Illegal fix qeq/point command"); - } else if (narg > 8) error->all(FLERR,"Illegal fix qeq/point command"); + if (strcmp(arg[8], "warn") == 0) { + maxwarn = utils::logical(FLERR, arg[9], false, lmp); + } else + error->all(FLERR, "Illegal fix qeq/point command"); + } else if (narg > 8) + error->all(FLERR, "Illegal fix qeq/point command"); } /* ---------------------------------------------------------------------- */ @@ -53,9 +54,11 @@ void FixQEqPoint::init() neighbor->add_request(this, NeighConst::REQ_FULL); int ntypes = atom->ntypes; - memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding"); + memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); } +// clang-format off + /* ---------------------------------------------------------------------- */ void FixQEqPoint::pre_force(int /*vflag*/) diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 1a575e2c8c..6987732048 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -36,13 +35,15 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) { +FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) : FixQEq(lmp, narg, arg) +{ if (narg == 10) { - if (strcmp(arg[8],"warn") == 0) { - maxwarn = utils::logical(FLERR,arg[9],false,lmp); - } else error->all(FLERR,"Illegal fix qeq/shielded command"); - } else if (narg > 8) error->all(FLERR,"Illegal fix qeq/shielded command"); + if (strcmp(arg[8], "warn") == 0) { + maxwarn = utils::logical(FLERR, arg[9], false, lmp); + } else + error->all(FLERR, "Illegal fix qeq/shielded command"); + } else if (narg > 8) + error->all(FLERR, "Illegal fix qeq/shielded command"); if (reax_flag) extract_reax(); } @@ -55,14 +56,13 @@ void FixQEqShielded::init() neighbor->add_request(this, NeighConst::REQ_FULL); int ntypes = atom->ntypes; - memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding"); + memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); init_shielding(); int i; for (i = 1; i <= ntypes; i++) { - if (gamma[i] == 0.0) - error->all(FLERR,"Invalid param file for fix qeq/shielded"); + if (gamma[i] == 0.0) error->all(FLERR, "Invalid param file for fix qeq/shielded"); } } @@ -70,17 +70,17 @@ void FixQEqShielded::init() void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("^reax..",0); - if (pair == nullptr) error->all(FLERR,"No pair reaxff for fix qeq/shielded"); + Pair *pair = force->pair_match("^reax..", 0); + if (pair == nullptr) error->all(FLERR, "No pair reaxff for fix qeq/shielded"); int tmp; - chi = (double *) pair->extract("chi",tmp); - eta = (double *) pair->extract("eta",tmp); - gamma = (double *) pair->extract("gamma",tmp); + chi = (double *) pair->extract("chi", tmp); + eta = (double *) pair->extract("eta", tmp); + gamma = (double *) pair->extract("gamma", tmp); if (chi == nullptr || eta == nullptr || gamma == nullptr) error->all(FLERR, "Fix qeq/shielded could not extract params from pair reaxff"); } - +// clang-format off /* ---------------------------------------------------------------------- */ void FixQEqShielded::init_shielding() diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 645164b45b..e80bad04b9 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -38,23 +37,23 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) +FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) : FixQEq(lmp, narg, arg) { alpha = 0.20; // optional arg int iarg = 8; while (iarg < narg) { - if (strcmp(arg[iarg],"alpha") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/slater command"); - alpha = atof(arg[iarg+1]); + if (strcmp(arg[iarg], "alpha") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/slater alpha", error); + alpha = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"warn") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/slater command"); - maxwarn = utils::logical(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "warn") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/slater warn", error); + maxwarn = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else error->all(FLERR,"Illegal fix qeq/slater command"); + } else + error->all(FLERR, "Unknown fix qeq/slater keyword: {}", arg[iarg]); } if (streitz_flag) extract_streitz(); @@ -70,8 +69,7 @@ void FixQEqSlater::init() int ntypes = atom->ntypes; for (int i = 1; i <= ntypes; i++) { - if (zeta[i] == 0.0) - error->all(FLERR,"Invalid param file for fix qeq/slater"); + if (zeta[i] == 0.0) error->all(FLERR, "Invalid parameter file values for fix qeq/slater"); } } @@ -79,21 +77,19 @@ void FixQEqSlater::init() void FixQEqSlater::extract_streitz() { - Pair *pair = force->pair_match("coul/streitz",1); - if (pair == nullptr) error->all(FLERR,"No pair coul/streitz for fix qeq/slater"); + Pair *pair = force->pair_match("coul/streitz", 1); + if (pair == nullptr) error->all(FLERR, "No pair style coul/streitz for fix qeq/slater"); int tmp; - chi = (double *) pair->extract("chi",tmp); - eta = (double *) pair->extract("eta",tmp); - gamma = (double *) pair->extract("gamma",tmp); - zeta = (double *) pair->extract("zeta",tmp); - zcore = (double *) pair->extract("zcore",tmp); - if (chi == nullptr || eta == nullptr || gamma == nullptr - || zeta == nullptr || zcore == nullptr) - error->all(FLERR, - "Fix qeq/slater could not extract params from pair coul/streitz"); - + chi = (double *) pair->extract("chi", tmp); + eta = (double *) pair->extract("eta", tmp); + gamma = (double *) pair->extract("gamma", tmp); + zeta = (double *) pair->extract("zeta", tmp); + zcore = (double *) pair->extract("zcore", tmp); + if (chi == nullptr || eta == nullptr || gamma == nullptr || zeta == nullptr || zcore == nullptr) + error->all(FLERR, "Fix qeq/slater could not extract parameters from pair coul/streitz"); } +// clang-format off /* ---------------------------------------------------------------------- */ void FixQEqSlater::pre_force(int /*vflag*/) diff --git a/src/QMMM/Install.sh b/src/QMMM/Install.sh index 4bede66d80..0c9643b84e 100755 --- a/src/QMMM/Install.sh +++ b/src/QMMM/Install.sh @@ -47,7 +47,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*qmmm.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*qmmm.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/qmmm\/Makefile.lammps @@ -62,7 +62,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*qmmm.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*qmmm.*$/d' ../Makefile.package.settings fi fi diff --git a/src/QTB/fix_qbmsst.cpp b/src/QTB/fix_qbmsst.cpp index 839e08662c..b5fb5ca77c 100644 --- a/src/QTB/fix_qbmsst.cpp +++ b/src/QTB/fix_qbmsst.cpp @@ -45,7 +45,7 @@ using namespace MathConst; FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 5) error->all(FLERR,"Illegal fix qbmsst command"); + if (narg < 5) utils::missing_cmd_args(FLERR,"fix qbmsst",error); if (strcmp(arg[3],"x") == 0) { direction = 0; @@ -57,11 +57,10 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) direction = 2; box_change |= BOX_CHANGE_Z; } else { - error->all(FLERR,"Illegal fix qbmsst command"); + error->all(FLERR,"Unknown fix qbmsst direction keyword: {}", arg[3]); } - velocity = atof(arg[4]); - if (velocity < 0) - error->all(FLERR,"Illegal fix qbmsst command"); + velocity = utils::numeric(FLERR,arg[4],false,lmp); + if (velocity < 0) error->all(FLERR,"Illegal fix qbmsst velocity value {}", velocity); // default parameters diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index b983172860..87d83da1ae 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -35,7 +35,6 @@ Contributing Author: Jacob Gissinger (jacob.r.gissinger@gmail.com) #include "modify.h" #include "molecule.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "random_mars.h" @@ -52,6 +51,7 @@ Contributing Author: Jacob Gissinger (jacob.r.gissinger@gmail.com) #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -2308,7 +2308,7 @@ double FixBondReact::custom_constraint(const std::string& varstr) evlstr.push_back(varstr.substr(prev3+1)); for (auto & evl : evlstr) evlcat += evl; - return input->variable->compute_equal(evlcat.c_str()); + return input->variable->compute_equal(evlcat); } /* ---------------------------------------------------------------------- @@ -4274,12 +4274,14 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i) if (isalpha(strarg[0])) { constraints[iconstr][myrxn].idtype[i] = FRAG; // fragment vs. atom ID flag int ifragment = onemol->findfragment(strarg); - if (ifragment < 0) error->one(FLERR,"Fix bond/react: Molecule fragment does not exist"); + if (ifragment < 0) + error->one(FLERR,"Fix bond/react: Molecule fragment {} does not exist", strarg); constraints[iconstr][myrxn].id[i] = ifragment; } else { constraints[iconstr][myrxn].idtype[i] = ATOM; // fragment vs. atom ID flag - int iatom = atoi(strarg); - if (iatom > onemol->natoms) error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); + int iatom = utils::inumeric(FLERR, strarg, true, lmp); + if (iatom > onemol->natoms) + error->one(FLERR,"Fix bond/react: Invalid template atom ID {} in map file", strarg); constraints[iconstr][myrxn].id[i] = iatom; } } @@ -4287,7 +4289,7 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i) void FixBondReact::open(char *file) { fp = fopen(file,"r"); - if (fp == nullptr) error->one(FLERR, "Fix bond/react: Cannot open map file {}",file); + if (fp == nullptr) error->one(FLERR, "Fix bond/react: Cannot open map file {}", file); } void FixBondReact::readline(char *line) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 63c5e0d730..ef859a0cda 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -587,8 +587,8 @@ void PairReaxFF::set_far_nbr(far_neighbor_data *fdest, int PairReaxFF::estimate_reax_lists() { int itr_i, itr_j, i, j; - int num_nbrs, num_marked; - int *ilist, *jlist, *numneigh, **firstneigh, *marked; + int num_nbrs; + int *ilist, *jlist, *numneigh, **firstneigh; double d_sqr; rvec dvec; double **x; @@ -602,15 +602,11 @@ int PairReaxFF::estimate_reax_lists() firstneigh = list->firstneigh; num_nbrs = 0; - num_marked = 0; - marked = (int*) calloc(api->system->N, sizeof(int)); int numall = list->inum + list->gnum; for (itr_i = 0; itr_i < numall; ++itr_i) { i = ilist[itr_i]; - marked[i] = 1; - ++num_marked; jlist = firstneigh[i]; for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { @@ -623,8 +619,6 @@ int PairReaxFF::estimate_reax_lists() } } - free(marked); - return static_cast (MAX(num_nbrs*safezone, mincap*REAX_MIN_NBRS)); } diff --git a/src/REAXFF/reaxff_hydrogen_bonds.cpp b/src/REAXFF/reaxff_hydrogen_bonds.cpp index 5c7629ffb7..6f5c663da0 100644 --- a/src/REAXFF/reaxff_hydrogen_bonds.cpp +++ b/src/REAXFF/reaxff_hydrogen_bonds.cpp @@ -39,7 +39,6 @@ namespace ReaxFF { int start_j, end_j, hb_start_j, hb_end_j; int hblist[MAX_BONDS]; int itr, top; - int num_hb_intrs = 0; double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; double e_hb, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3; rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk; @@ -102,7 +101,6 @@ namespace ReaxFF { if (type_i < 0) continue; hbp = &(system->reax_param.hbp[type_i][type_j][type_k]); if (hbp->r0_hb <= 0.0) continue; - ++num_hb_intrs; Calculate_Theta(pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, &theta, &cos_theta); diff --git a/src/REAXFF/reaxff_torsion_angles.cpp b/src/REAXFF/reaxff_torsion_angles.cpp index 2b94bf50ae..e9b6bc618d 100644 --- a/src/REAXFF/reaxff_torsion_angles.cpp +++ b/src/REAXFF/reaxff_torsion_angles.cpp @@ -119,7 +119,6 @@ namespace ReaxFF { int type_i, type_j, type_k, type_l; int start_j, end_j; int start_pj, end_pj, start_pk, end_pk; - int num_frb_intrs = 0; double Delta_j, Delta_k; double r_ij, r_jk, r_kl, r_li; @@ -242,7 +241,6 @@ namespace ReaxFF { if (i != l && fbh->cnt && bo_kl->BO > control->thb_cut/*0*/ && bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) { - ++num_frb_intrs; r_kl = pbond_kl->d; BOA_kl = bo_kl->BO - control->thb_cut; diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index f045ae7a43..2c7d13766f 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -22,7 +22,6 @@ #include "fix_event_hyper.h" #include "fix_hyper.h" #include "integrate.h" -#include "memory.h" #include "min.h" #include "modify.h" #include "neighbor.h" diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 7c08ca7b4b..1678a36e02 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -869,13 +869,11 @@ void FixShake::find_clusters() // else it's an error flag = 0; - int flag2 = 0; for (i = 0; i < nlocal; i++) for (j = 0; j < npartner[i]; j++) { if (partner_type[i][j] == 0) flag++; if (!(mask[i] & groupbit)) continue; if (!(partner_mask[i][j] & groupbit)) continue; - if (partner_bondtype[i][j] == 0) flag2++; } MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world); diff --git a/src/SPH/atom_vec_sph.cpp b/src/SPH/atom_vec_sph.cpp index c27a53069e..8d92558655 100644 --- a/src/SPH/atom_vec_sph.cpp +++ b/src/SPH/atom_vec_sph.cpp @@ -15,6 +15,8 @@ #include "atom.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/SPH/atom_vec_sph.h b/src/SPH/atom_vec_sph.h index 8e607f3b45..e2b15709c5 100644 --- a/src/SPH/atom_vec_sph.h +++ b/src/SPH/atom_vec_sph.h @@ -24,7 +24,7 @@ AtomStyle(sph,AtomVecSPH); namespace LAMMPS_NS { -class AtomVecSPH : public AtomVec { +class AtomVecSPH : virtual public AtomVec { public: AtomVecSPH(class LAMMPS *); diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 5534f148d3..9a7e4c6aac 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -28,6 +28,7 @@ #include "atom.h" #include +#include using namespace LAMMPS_NS; diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index f2eb24afc9..bf11d5856e 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -24,7 +24,7 @@ AtomStyle(spin,AtomVecSpin); namespace LAMMPS_NS { -class AtomVecSpin : public AtomVec { +class AtomVecSpin : virtual public AtomVec { public: AtomVecSpin(class LAMMPS *); @@ -32,7 +32,7 @@ class AtomVecSpin : public AtomVec { void force_clear(int, size_t) override; void data_atom_post(int) override; - private: + protected: double **sp, **fm, **fm_long; }; diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp index b54dbf1b7e..156fe6afbe 100644 --- a/src/SPIN/fix_setforce_spin.cpp +++ b/src/SPIN/fix_setforce_spin.cpp @@ -24,7 +24,6 @@ #include "fix_setforce_spin.h" #include "atom.h" -#include "domain.h" #include "input.h" #include "memory.h" #include "modify.h" diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 15446a2b83..909d9a977a 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -32,7 +32,6 @@ #include "math_const.h" #include "memory.h" #include "modify.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index b68270bbe8..53b83236ba 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -19,7 +19,6 @@ #include #include -#include #include #if defined(_WIN32) diff --git a/src/VORONOI/Install.sh b/src/VORONOI/Install.sh index 6373506b19..c7f897e5e6 100755 --- a/src/VORONOI/Install.sh +++ b/src/VORONOI/Install.sh @@ -48,7 +48,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*voronoi.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*voronoi.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/voronoi\/Makefile.lammps @@ -63,7 +63,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*voronoi.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*voronoi.*$/d' ../Makefile.package.settings fi fi diff --git a/src/VTK/Install.sh b/src/VTK/Install.sh index 3749242fb2..fda4287d51 100755 --- a/src/VTK/Install.sh +++ b/src/VTK/Install.sh @@ -43,7 +43,7 @@ if (test $1 = 1) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*vtk.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*vtk.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ include ..\/..\/lib\/vtk\/Makefile.lammps @@ -58,7 +58,7 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*vtk.*$/d' ../Makefile.package.settings + sed -i -e '/^[ \t]*include.*vtk.*$/d' ../Makefile.package.settings fi fi diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index f0e9002ace..7419139942 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -20,7 +20,6 @@ #include "memory.h" #include "neighbor.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/atom.h b/src/atom.h index 944e0e1484..e8b1330651 100644 --- a/src/atom.h +++ b/src/atom.h @@ -21,9 +21,10 @@ namespace LAMMPS_NS { -// forward declaration +// forward declarations class AtomVec; +class Molecule; class Atom : protected Pointers { public: @@ -252,7 +253,7 @@ class Atom : protected Pointers { // 1st molecule in template stores nset = # in set int nmolecule; - class Molecule **molecules; + Molecule **molecules; // type label maps @@ -354,7 +355,7 @@ class Atom : protected Pointers { void add_molecule(int, char **); int find_molecule(const char *); std::vector get_molecule_by_id(const std::string &); - void add_molecule_atom(class Molecule *, int, int, tagint); + void add_molecule_atom(Molecule *, int, int, tagint); void add_label_map(); diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index e431488a39..bfda951823 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -20,12 +20,8 @@ #include "fix.h" #include "force.h" #include "label_map.h" -#include "math_const.h" #include "memory.h" #include "modify.h" -#include "tokenizer.h" - -#include using namespace LAMMPS_NS; diff --git a/src/atom_vec.h b/src/atom_vec.h index d5294d2f86..a4db054752 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -157,21 +157,6 @@ class AtomVec : protected Pointers { virtual double memory_usage(); virtual double memory_usage_bonus() { return 0; } - // old hybrid functions, needed by Kokkos package - - virtual int pack_comm_hybrid(int, int *, double *) { return 0; } - virtual int unpack_comm_hybrid(int, int, double *) { return 0; } - virtual int pack_reverse_hybrid(int, int, double *) { return 0; } - virtual int unpack_reverse_hybrid(int, int *, double *) { return 0; } - virtual int pack_border_hybrid(int, int *, double *) { return 0; } - virtual int unpack_border_hybrid(int, int, double *) { return 0; } - virtual int data_atom_hybrid(int, const std::vector &, int) { return 0; } - virtual int data_vel_hybrid(int, const std::vector &, int) { return 0; } - virtual int pack_data_hybrid(int, double *) { return 0; } - virtual int write_data_hybrid(FILE *, double *) { return 0; } - virtual int pack_vel_hybrid(int, double *) { return 0; } - virtual int write_vel_hybrid(FILE *, double *) { return 0; } - protected: int nmax; // local copy of atom->nmax int deform_vremap; // local copy of domain properties diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 5afd63bd7c..6fdd570c2e 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -24,7 +24,7 @@ AtomStyle(atomic,AtomVecAtomic); namespace LAMMPS_NS { -class AtomVecAtomic : public AtomVec { +class AtomVecAtomic : virtual public AtomVec { public: AtomVecAtomic(class LAMMPS *); }; diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 6da3ee6671..538e9783df 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -22,6 +22,8 @@ #include "modify.h" #include "my_pool_chunk.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 5f3bc333e7..2953b7cfcb 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -24,7 +24,7 @@ AtomStyle(charge,AtomVecCharge); namespace LAMMPS_NS { -class AtomVecCharge : public AtomVec { +class AtomVecCharge : virtual public AtomVec { public: AtomVecCharge(class LAMMPS *); }; diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index c87179183c..59b8310d3f 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -25,6 +25,8 @@ #include "memory.h" #include "modify.h" +#include + using namespace LAMMPS_NS; using MathConst::MY_PI; diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 5e70890414..c81ea56202 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -16,7 +16,6 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "tokenizer.h" #include #include diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 8a81282f5b..afe44bae6e 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -24,7 +24,7 @@ AtomStyle(hybrid,AtomVecHybrid); namespace LAMMPS_NS { -class AtomVecHybrid : public AtomVec { +class AtomVecHybrid : virtual public AtomVec { public: int nstyles; class AtomVec **styles; diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 92cb994f96..ff09bed6d0 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -22,6 +22,7 @@ #include "modify.h" #include +#include using namespace LAMMPS_NS; using MathConst::MY_PI; diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index c18e68855c..d2f9c51880 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -20,6 +20,8 @@ #include "math_const.h" #include "modify.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 2e42e95fc1..88a879d611 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -24,7 +24,7 @@ AtomStyle(sphere,AtomVecSphere); namespace LAMMPS_NS { -class AtomVecSphere : public AtomVec { +class AtomVecSphere : virtual public AtomVec { public: AtomVecSphere(class LAMMPS *); void process_args(int, char **) override; @@ -36,7 +36,7 @@ class AtomVecSphere : public AtomVec { void pack_data_pre(int) override; void pack_data_post(int) override; - private: + protected: double *radius, *rmass; double **omega; diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 6c66907518..a46609b02c 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -24,6 +24,7 @@ #include "modify.h" #include +#include using namespace LAMMPS_NS; using MathConst::MY_PI; diff --git a/src/balance.cpp b/src/balance.cpp index c8eb74b5a0..ac609cce5d 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -27,6 +27,7 @@ #include "comm.h" #include "domain.h" #include "fix_store_peratom.h" +#include "force.h" #include "imbalance.h" #include "imbalance_group.h" #include "imbalance_neigh.h" @@ -36,6 +37,7 @@ #include "irregular.h" #include "memory.h" #include "modify.h" +#include "pair.h" #include "rcb.h" #include "error.h" @@ -366,6 +368,13 @@ void Balance::command(int narg, char **arg) if (outflag) dumpout(update->ntimestep); + // notify all classes that store distributed grids + // so they can adjust to new proc sub-domains + // no need to invoke kspace->reset_grid() b/c it does this in its init() + + modify->reset_grid(); + if (force->pair) force->pair->reset_grid(); + // check if any particles were lost bigint natoms; diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 1528c25fe8..4e477ab3a6 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -20,7 +20,6 @@ #include "memory.h" #include "neighbor.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/comm.cpp b/src/comm.cpp index 34a2b18595..a6ac1c4bc8 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -796,103 +796,6 @@ int Comm::coord2proc(double *x, int &igx, int &igy, int &igz) return grid2proc[igx][igy][igz]; } -/* ---------------------------------------------------------------------- - partition a global regular grid into one brick-shaped sub-grid per proc - if grid point is inside my sub-domain I own it, - this includes sub-domain lo boundary but excludes hi boundary - nx,ny,nz = extent of global grid - indices into the global grid range from 0 to N-1 in each dim - zfactor = 0.0 if the grid exactly covers the simulation box - zfactor > 1.0 if the grid extends beyond the +z boundary by this factor - used by 2d slab-mode PPPM - this effectively maps proc sub-grids to a smaller subset of the grid - nxyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own - if proc owns no grid cells in a dim, then nlo > nhi - special case: 2 procs share boundary which a grid point is exactly on - 2 equality if tests insure a consistent decision as to which proc owns it -------------------------------------------------------------------------- */ - -void Comm::partition_grid(int nx, int ny, int nz, double zfactor, - int &nxlo, int &nxhi, int &nylo, int &nyhi, - int &nzlo, int &nzhi) -{ - double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi; - - if (layout != LAYOUT_TILED) { - xfraclo = xsplit[myloc[0]]; - xfrachi = xsplit[myloc[0]+1]; - yfraclo = ysplit[myloc[1]]; - yfrachi = ysplit[myloc[1]+1]; - zfraclo = zsplit[myloc[2]]; - zfrachi = zsplit[myloc[2]+1]; - } else { - xfraclo = mysplit[0][0]; - xfrachi = mysplit[0][1]; - yfraclo = mysplit[1][0]; - yfrachi = mysplit[1][1]; - zfraclo = mysplit[2][0]; - zfrachi = mysplit[2][1]; - } - - nxlo = static_cast (xfraclo * nx); - if (1.0*nxlo != xfraclo*nx) nxlo++; - nxhi = static_cast (xfrachi * nx); - if (1.0*nxhi == xfrachi*nx) nxhi--; - - nylo = static_cast (yfraclo * ny); - if (1.0*nylo != yfraclo*ny) nylo++; - nyhi = static_cast (yfrachi * ny); - if (1.0*nyhi == yfrachi*ny) nyhi--; - - if (zfactor == 0.0) { - nzlo = static_cast (zfraclo * nz); - if (1.0*nzlo != zfraclo*nz) nzlo++; - nzhi = static_cast (zfrachi * nz); - if (1.0*nzhi == zfrachi*nz) nzhi--; - } else { - nzlo = static_cast (zfraclo * nz/zfactor); - if (1.0*nzlo != zfraclo*nz) nzlo++; - nzhi = static_cast (zfrachi * nz/zfactor); - if (1.0*nzhi == zfrachi*nz) nzhi--; - } - - // OLD code - // could sometimes map grid points slightly outside a proc to the proc - - /* - if (layout != LAYOUT_TILED) { - nxlo = static_cast (xsplit[myloc[0]] * nx); - nxhi = static_cast (xsplit[myloc[0]+1] * nx) - 1; - - nylo = static_cast (ysplit[myloc[1]] * ny); - nyhi = static_cast (ysplit[myloc[1]+1] * ny) - 1; - - if (zfactor == 0.0) { - nzlo = static_cast (zsplit[myloc[2]] * nz); - nzhi = static_cast (zsplit[myloc[2]+1] * nz) - 1; - } else { - nzlo = static_cast (zsplit[myloc[2]] * nz/zfactor); - nzhi = static_cast (zsplit[myloc[2]+1] * nz/zfactor) - 1; - } - - } else { - nxlo = static_cast (mysplit[0][0] * nx); - nxhi = static_cast (mysplit[0][1] * nx) - 1; - - nylo = static_cast (mysplit[1][0] * ny); - nyhi = static_cast (mysplit[1][1] * ny) - 1; - - if (zfactor == 0.0) { - nzlo = static_cast (mysplit[2][0] * nz); - nzhi = static_cast (mysplit[2][1] * nz) - 1; - } else { - nzlo = static_cast (mysplit[2][0] * nz/zfactor); - nzhi = static_cast (mysplit[2][1] * nz/zfactor) - 1; - } - } - */ -} - /* ---------------------------------------------------------------------- communicate inbuf around full ring of processors with messtag nbytes = size of inbuf = n datums * nper bytes diff --git a/src/comm.h b/src/comm.h index 39786ee3ba..7bbf4a55b5 100644 --- a/src/comm.h +++ b/src/comm.h @@ -51,11 +51,11 @@ class Comm : protected Pointers { // public settings specific to layout = UNIFORM, NONUNIFORM - int procgrid[3]; // procs assigned in each dim of 3d grid - int user_procgrid[3]; // user request for procs in each dim - int myloc[3]; // which proc I am in each dim + int procgrid[3]; // proc count assigned to each dim of 3d grid + int user_procgrid[3]; // user request for proc counts in each dim + int myloc[3]; // which proc I am in each dim, 0 to N-1 int procneigh[3][2]; // my 6 neighboring procs, 0/1 = left/right - double *xsplit, *ysplit, *zsplit; // fractional (0-1) sub-domain sizes + double *xsplit, *ysplit, *zsplit; // fractional (0-1) sub-domain sizes, includes 0/1 int ***grid2proc; // which proc owns i,j,k loc in 3d grid // public settings specific to layout = TILED @@ -111,10 +111,6 @@ class Comm : protected Pointers { virtual void coord2proc_setup() {} virtual int coord2proc(double *, int &, int &, int &); - // partition a global regular grid by proc sub-domains - - void partition_grid(int, int, int, double, int &, int &, int &, int &, int &, int &); - // memory usage virtual double memory_usage() = 0; diff --git a/src/compute.cpp b/src/compute.cpp index a0a9f08794..d7e8e8d5a4 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -62,7 +62,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : // set child class defaults scalar_flag = vector_flag = array_flag = 0; - peratom_flag = local_flag = 0; + peratom_flag = local_flag = pergrid_flag = 0; size_vector_variable = size_array_rows_variable = 0; tempflag = pressflag = peflag = 0; diff --git a/src/compute.h b/src/compute.h index 3ffe60d18c..72b0075fd6 100644 --- a/src/compute.h +++ b/src/compute.h @@ -30,6 +30,7 @@ class Compute : protected Pointers { INVOKED_ARRAY = 1<<2, INVOKED_PERATOM = 1<<3, INVOKED_LOCAL = 1<<4, + INVOKED_PERGRID = 1<<5, }; // clang-format on static int instance_total; // # of Compute classes ever instantiated @@ -61,6 +62,8 @@ class Compute : protected Pointers { int size_local_rows; // rows in local vector or array int size_local_cols; // 0 = vector, N = columns in local array + int pergrid_flag; // 0/1 if compute_pergrid() function exists + int extscalar; // 0/1 if global scalar is intensive/extensive int extvector; // 0/1/-1 if global vector is all int/ext/extlist int *extlist; // list of 0/1 int/ext for each vec component @@ -91,6 +94,7 @@ class Compute : protected Pointers { bigint invoked_array; // ditto for compute_array() bigint invoked_peratom; // ditto for compute_peratom() bigint invoked_local; // ditto for compute_local() + bigint invoked_pergrid; // ditto for compute_grid() double dof; // degrees-of-freedom for temperature @@ -118,6 +122,7 @@ class Compute : protected Pointers { virtual void compute_array() {} virtual void compute_peratom() {} virtual void compute_local() {} + virtual void compute_pergrid() {} virtual void set_arrays(int) {} virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } @@ -125,6 +130,13 @@ class Compute : protected Pointers { virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} + virtual void reset_grid(){}; + + virtual int get_grid_by_name(const std::string &, int &) { return -1; }; + virtual void *get_grid_by_index(int) { return nullptr; }; + virtual int get_griddata_by_name(int, const std::string &, int &) { return -1; }; + virtual void *get_griddata_by_index(int) { return nullptr; }; + virtual void dof_remove_pre() {} virtual int dof_remove(int) { return 0; } virtual void remove_bias(int, double *) {} diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index f86c69fc67..04023dbe44 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -23,6 +23,7 @@ ComputeStyle(angmom/chunk,ComputeAngmomChunk); #include "compute.h" namespace LAMMPS_NS { + class Fix; class ComputeAngmomChunk : public Compute { public: @@ -34,8 +35,8 @@ class ComputeAngmomChunk : public Compute { void lock_enable() override; void lock_disable() override; int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; + void lock(Fix *, bigint, bigint) override; + void unlock(Fix *) override; double memory_usage() override; diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 40bbd7d284..f9723497b1 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -629,6 +629,7 @@ void ComputeChunkAtom::compute_peratom() to return the number of chunks, we first need to make certain that compute_peratom() has been called. ------------------------------------------------------------------------- */ + double ComputeChunkAtom::compute_scalar() { if (invoked_peratom != update->ntimestep) compute_peratom(); diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index 59139f4c68..0a0a36debd 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -17,7 +17,6 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "group.h" #include "memory.h" #include "modify.h" #include "neigh_list.h" diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index bd7c8f6fe0..c617e181fe 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -23,6 +23,7 @@ ComputeStyle(com/chunk,ComputeCOMChunk); #include "compute.h" namespace LAMMPS_NS { +class Fix; class ComputeCOMChunk : public Compute { public: @@ -38,8 +39,8 @@ class ComputeCOMChunk : public Compute { void lock_enable() override; void lock_disable() override; int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; + void lock(Fix *, bigint, bigint) override; + void unlock(Fix *) override; double memory_usage() override; diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index df2a75712e..42198fe478 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -23,6 +23,7 @@ ComputeStyle(dipole/chunk,ComputeDipoleChunk); #include "compute.h" namespace LAMMPS_NS { +class Fix; class ComputeDipoleChunk : public Compute { public: @@ -34,8 +35,8 @@ class ComputeDipoleChunk : public Compute { void lock_enable() override; void lock_disable() override; int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; + void lock(Fix *, bigint, bigint) override; + void unlock(Fix *) override; double memory_usage() override; diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 177b62b5ac..a1fd19d7af 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -148,11 +148,7 @@ void ComputeFragmentAtom::compute_peratom() commflag = 1; - int iteration = 0; - while (true) { - iteration++; - comm->forward_comm(this); done = 1; diff --git a/src/compute_property_grid.cpp b/src/compute_property_grid.cpp new file mode 100644 index 0000000000..2b8df955ef --- /dev/null +++ b/src/compute_property_grid.cpp @@ -0,0 +1,559 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_property_grid.h" + +#include "domain.h" +#include "error.h" +#include "grid2d.h" +#include "grid3d.h" +#include "memory.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum { LOW, CTR }; +enum { UNSCALED, SCALED }; + +#define DELTA 10000 + +/* ---------------------------------------------------------------------- */ + +ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), grid2d(nullptr), grid3d(nullptr), vec2d(nullptr), vec3d(nullptr), + array2d(nullptr), array3d(nullptr), pack_choice(nullptr) +{ + if (narg < 7) utils::missing_cmd_args(FLERR, "compute property/grid", error); + + pergrid_flag = 1; + + dimension = domain->dimension; + + nxgrid = utils::inumeric(FLERR, arg[3], false, lmp); + nygrid = utils::inumeric(FLERR, arg[4], false, lmp); + nzgrid = utils::inumeric(FLERR, arg[5], false, lmp); + + if (dimension == 2 && nzgrid != 1) + error->all(FLERR, "Compute property/grid for 2d requires nz = 1"); + + if (nxgrid <= 0 || nygrid <= 0 || nzgrid <= 0) + error->all(FLERR, "All compute property/grid grid counts must be > 0"); + + nvalues = narg - 6; + pack_choice = new FnPtrPack[nvalues]; + + for (int iarg = 6; iarg < narg; iarg++) { + int jarg = iarg - 6; + + if (strcmp(arg[iarg], "id") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_id; + + } else if (strcmp(arg[iarg], "ix") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_indices<0>; + } else if (strcmp(arg[iarg], "iy") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_indices<1>; + } else if (strcmp(arg[iarg], "iz") == 0) { + if (dimension == 2) error->all(FLERR, "Compute property/grid for 2d cannot use z coord"); + pack_choice[jarg] = &ComputePropertyGrid::pack_indices<2>; + + } else if (strcmp(arg[iarg], "x") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "y") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "z") == 0) { + if (dimension == 2) error->all(FLERR, "Compute property/grid for 2d cannot use z coord"); + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + + } else if (strcmp(arg[iarg], "xs") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "ys") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "zs") == 0) { + if (dimension == 2) error->all(FLERR, "Compute property/grid for 2d cannot use z coord"); + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + + } else if (strcmp(arg[iarg], "xc") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "yc") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "zc") == 0) { + if (dimension == 2) error->all(FLERR, "Compute property/grid for 2d cannot use z coord"); + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + + } else if (strcmp(arg[iarg], "xsc") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "ysc") == 0) { + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + } else if (strcmp(arg[iarg], "zsc") == 0) { + if (dimension == 2) error->all(FLERR, "Compute property/grid for 2d cannot use z coord"); + pack_choice[jarg] = &ComputePropertyGrid::pack_coords; + + } else + error->all(FLERR, "Unknown compute property/grid keyword: {}", arg[iarg]); + } + + // initial setup of distributed grid + + allocate_grid(); +} + +/* ---------------------------------------------------------------------- */ + +ComputePropertyGrid::~ComputePropertyGrid() +{ + delete[] pack_choice; + + deallocate_grid(); +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyGrid::init() +{ + triclinic = domain->triclinic; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyGrid::compute_pergrid() +{ + invoked_pergrid = update->ntimestep; + + // fill data vector or array with values for my grid pts + + if (nvalues == 1) { + (this->*pack_choice[0])(0); + } else { + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n); + } +} + +/* ---------------------------------------------------------------------- + subset of grid assigned to each proc may have changed + deallocate and reallocate Grid class and local data structs + called by load balancer when proc subdomains are adjusted +---------------------------------------------------------------------- */ + +void ComputePropertyGrid::reset_grid() +{ + deallocate_grid(); + allocate_grid(); +} + +/* ---------------------------------------------------------------------- + return index of grid associated with name + this class can store M named grids, indexed 0 to M-1 + also set dim for 2d vs 3d grid + return -1 if grid name not found +------------------------------------------------------------------------- */ + +int ComputePropertyGrid::get_grid_by_name(const std::string &name, int &dim) +{ + if (name == "grid") { + dim = dimension; + return 0; + } + + return -1; +} + +/* ---------------------------------------------------------------------- + return ptr to Grid data struct for grid with index + this class can store M named grids, indexed 0 to M-1 + return nullptr if index is invalid +------------------------------------------------------------------------- */ + +void *ComputePropertyGrid::get_grid_by_index(int index) +{ + if (index == 0) { + if (dimension == 2) + return grid2d; + else + return grid3d; + } + + return nullptr; +} + +/* ---------------------------------------------------------------------- + return index of data associated with name in grid with index igrid + this class can store M named grids, indexed 0 to M-1 + each grid can store G named data sets, indexed 0 to G-1 + a data set name can be associated with multiple grids + set ncol for data set, 0 = vector, 1-N for array with N columns + vector = single value per grid pt, array = N values per grid pt + return -1 if data name not found +------------------------------------------------------------------------- */ + +int ComputePropertyGrid::get_griddata_by_name(int igrid, const std::string &name, int &ncol) +{ + if ((igrid == 0) && (name == "data")) { + if (nvalues == 1) + ncol = 0; + else + ncol = nvalues; + return 0; + } + + return -1; +} + +/* ---------------------------------------------------------------------- + return ptr to multidim data array associated with index + this class can store G named data sets, indexed 0 to M-1 + return nullptr if index is invalid +------------------------------------------------------------------------- */ + +void *ComputePropertyGrid::get_griddata_by_index(int index) +{ + if (index == 0) { + if (dimension == 2) { + if (nvalues == 1) + return vec2d; + else + return array2d; + } else { + if (nvalues == 1) + return vec3d; + else + return array3d; + } + } + + return nullptr; +} + +/* ---------------------------------------------------------------------- + instantiate the Grid class and allocate local per-grid memory +---------------------------------------------------------------------- */ + +void ComputePropertyGrid::allocate_grid() +{ + if (dimension == 2) { + grid2d = new Grid2d(lmp, world, nxgrid, nygrid); + grid2d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out); + + if (nvalues == 1) + memory->create2d_offset(vec2d, nylo_out, nyhi_out, nxlo_out, nxhi_out, "property/grid:vec2d"); + else + memory->create3d_offset_last(array2d, nylo_out, nyhi_out, nxlo_out, nxhi_out, nvalues, + "property/grid:array2d"); + ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1); + + } else { + grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid); + grid3d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, + nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + if (nvalues == 1) + memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "property/grid:vec3d"); + else + memory->create4d_offset_last(array3d, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, + nxhi_out, nvalues, "property/grid:array3d"); + ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * (nzhi_out - nzlo_out + 1); + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyGrid::deallocate_grid() +{ + delete grid2d; + delete grid3d; + memory->destroy2d_offset(vec2d, nylo_out, nxlo_out); + memory->destroy3d_offset_last(array2d, nylo_out, nxlo_out); + memory->destroy3d_offset(vec3d, nzlo_out, nylo_out, nxlo_out); + memory->destroy4d_offset_last(array3d, nzlo_out, nylo_out, nxlo_out); +} + +/* ---------------------------------------------------------------------- + memory usage of grid data +------------------------------------------------------------------------- */ + +double ComputePropertyGrid::memory_usage() +{ + double bytes = (double) ngridout * nvalues * sizeof(double); + return bytes; +} + +// ---------------------------------------------------------------------- +// pack methods for all values +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + grid point IDs +------------------------------------------------------------------------- */ + +void ComputePropertyGrid::pack_id(int n) +{ + if (dimension == 2) { + if (nvalues == 1) { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) vec2d[iy][ix] = iy * nxgrid + ix + 1; + } else { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) array2d[iy][ix][n] = iy * nxgrid + ix + 1; + } + } else if (dimension == 3) { + if (nvalues == 1) { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + vec3d[iz][iy][ix] = iz * nygrid * nxgrid + iy * nxgrid + ix + 1; + } else { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + array3d[iz][iy][ix][n] = iz * nygrid * nxgrid + iy * nxgrid + ix + 1; + } + } +} + +/* ---------------------------------------------------------------------- + grid indices via templating +------------------------------------------------------------------------- */ + +template void ComputePropertyGrid::pack_indices(int n) +{ + if (dimension == 2) { + if (nvalues == 1) { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (IDIM == 0) vec2d[iy][ix] = ix + 1; + if (IDIM == 1) vec2d[iy][ix] = iy + 1; + } + } else { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (IDIM == 0) array2d[iy][ix][n] = ix + 1; + if (IDIM == 1) array2d[iy][ix][n] = iy + 1; + } + } + + } else if (dimension == 3) { + if (nvalues == 1) { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (IDIM == 0) vec3d[iz][iy][ix] = ix + 1; + if (IDIM == 1) vec3d[iz][iy][ix] = iy + 1; + if (IDIM == 2) vec3d[iz][iy][ix] = iz + 1; + } + } else { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (IDIM == 0) array3d[iz][iy][ix][n] = ix + 1; + if (IDIM == 1) array3d[iz][iy][ix][n] = iy + 1; + if (IDIM == 2) array3d[iz][iy][ix][n] = iz + 1; + } + } + } +} + +/* ---------------------------------------------------------------------- + grid point coords + LOW/CTR, SCALED/UNSCALED, DIM = 0/1 via templating + dimension and orthogonal/tricilic in code logic +------------------------------------------------------------------------- */ + +template void ComputePropertyGrid::pack_coords(int n) +{ + double boxlo, delta; + double lamda[3], xone[3]; + + // 2d grid + + if (dimension == 2) { + + // for coords which are orthogonal OR scaled + + if (!triclinic || MODE == SCALED) { + + if (MODE == UNSCALED) { + boxlo = domain->boxlo[IDIM]; + if (IDIM == 0) delta = domain->prd[IDIM] / nxgrid; + if (IDIM == 1) delta = domain->prd[IDIM] / nygrid; + } + if (MODE == SCALED) { + boxlo = 0.0; + if (IDIM == 0) delta = 1.0 / nxgrid; + if (IDIM == 1) delta = 1.0 / nygrid; + } + + if (nvalues == 1) { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) { + if (IDIM == 0) vec2d[iy][ix] = boxlo + ix * delta; + if (IDIM == 1) vec2d[iy][ix] = boxlo + iy * delta; + } + if (POS == CTR) { + if (IDIM == 0) vec2d[iy][ix] = boxlo + (ix + 0.5) * delta; + if (IDIM == 1) vec2d[iy][ix] = boxlo + (iy + 0.5) * delta; + } + } + + } else { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) { + if (IDIM == 0) array2d[iy][ix][n] = boxlo + ix * delta; + if (IDIM == 1) array2d[iy][ix][n] = boxlo + iy * delta; + } + if (POS == CTR) { + if (IDIM == 0) array2d[iy][ix][n] = boxlo + (ix + 0.5) * delta; + if (IDIM == 1) array2d[iy][ix][n] = boxlo + (iy + 0.5) * delta; + } + } + } + + // only for coords which are triclinic AND unscaled + + } else { + + double dx = 1.0 / nxgrid; + double dy = 1.0 / nygrid; + lamda[2] = 0.0; + + if (nvalues == 1) { + for (int iy = nylo_in; iy <= nyhi_in; iy++) { + if (POS == LOW) lamda[1] = iy * dy; + else lamda[1] = (iy + 0.5) * dy; + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) lamda[0] = ix * dx; + else lamda[0] = (ix + 0.5) * dx; + domain->lamda2x(lamda, xone); + if (IDIM == 0) vec2d[iy][ix] = xone[0]; + if (IDIM == 1) vec2d[iy][ix] = xone[1]; + } + } + + } else { + for (int iy = nylo_in; iy <= nyhi_in; iy++) { + if (POS == LOW) lamda[1] = iy * dy; + else lamda[1] = (iy + 0.5) * dy; + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) lamda[0] = ix * dx; + else lamda[0] = (ix + 0.5) * dx; + domain->lamda2x(lamda, xone); + if (IDIM == 0) array2d[iy][ix][n] = xone[0]; + if (IDIM == 1) array2d[iy][ix][n] = xone[1]; + } + } + } + } + + // 3d grid + + } else if (dimension == 3) { + + // for coords which are orthogonal OR scaled + + if (!triclinic || MODE == SCALED) { + + if (MODE == UNSCALED) { + boxlo = domain->boxlo[IDIM]; + if (IDIM == 0) delta = domain->prd[IDIM] / nxgrid; + if (IDIM == 1) delta = domain->prd[IDIM] / nygrid; + if (IDIM == 2) delta = domain->prd[IDIM] / nzgrid; + } + if (MODE == SCALED) { + boxlo = 0.0; + if (IDIM == 0) delta = 1.0 / nxgrid; + if (IDIM == 1) delta = 1.0 / nygrid; + if (IDIM == 2) delta = 1.0 / nzgrid; + } + + if (nvalues == 1) { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) { + if (IDIM == 0) vec3d[iz][iy][ix] = boxlo + ix * delta; + if (IDIM == 1) vec3d[iz][iy][ix] = boxlo + iy * delta; + if (IDIM == 2) vec3d[iz][iy][ix] = boxlo + iz * delta; + } + if (POS == CTR) { + if (IDIM == 0) vec3d[iz][iy][ix] = boxlo + (ix + 0.5) * delta; + if (IDIM == 1) vec3d[iz][iy][ix] = boxlo + (iy + 0.5) * delta; + if (IDIM == 2) vec3d[iz][iy][ix] = boxlo + (iz + 0.5) * delta; + } + } + + } else { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) { + if (IDIM == 0) array3d[iz][iy][ix][n] = boxlo + ix * delta; + if (IDIM == 1) array3d[iz][iy][ix][n] = boxlo + iy * delta; + if (IDIM == 2) array3d[iz][iy][ix][n] = boxlo + iz * delta; + } + if (POS == CTR) { + if (IDIM == 0) array3d[iz][iy][ix][n] = boxlo + (ix + 0.5) * delta; + if (IDIM == 1) array3d[iz][iy][ix][n] = boxlo + (iy + 0.5) * delta; + if (IDIM == 2) array3d[iz][iy][ix][n] = boxlo + (iz + 0.5) * delta; + } + } + } + + // only for coords which are triclinic AND unscaled + + } else { + + double dx = 1.0 / nxgrid; + double dy = 1.0 / nygrid; + double dz = 1.0 / nzgrid; + + if (nvalues == 1) { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) { + if (POS == LOW) lamda[2] = iz * dz; + else lamda[2] = (iz + 0.5) * dz; + for (int iy = nylo_in; iy <= nyhi_in; iy++) { + if (POS == LOW) lamda[1] = iy * dy; + else lamda[1] = (iy + 0.5) * dy; + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) lamda[0] = ix * dx; + else lamda[0] = (ix + 0.5) * dx; + domain->lamda2x(lamda, xone); + if (IDIM == 0) vec3d[iz][iy][ix] = xone[0]; + if (IDIM == 1) vec3d[iz][iy][ix] = xone[1]; + if (IDIM == 2) vec3d[iz][iy][ix] = xone[2]; + } + } + } + + } else { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) { + if (POS == LOW) lamda[2] = iz * dz; + else lamda[2] = (iz + 0.5) * dz; + for (int iy = nylo_in; iy <= nyhi_in; iy++) { + if (POS == LOW) lamda[1] = iy * dy; + else lamda[1] = (iy + 0.5) * dy; + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + if (POS == LOW) lamda[0] = ix * dx; + else lamda[0] = (ix + 0.5) * dx; + domain->lamda2x(lamda, xone); + if (IDIM == 0) array3d[iz][iy][ix][n] = xone[0]; + if (IDIM == 1) array3d[iz][iy][ix][n] = xone[1]; + if (IDIM == 2) array3d[iz][iy][ix][n] = xone[2]; + } + } + } + } + } + } +} diff --git a/src/compute_property_grid.h b/src/compute_property_grid.h new file mode 100644 index 0000000000..8a0ef63090 --- /dev/null +++ b/src/compute_property_grid.h @@ -0,0 +1,75 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(property/grid,ComputePropertyGrid); +// clang-format on +#else + +#ifndef LMP_COMPUTE_PROPERTY_GRID_H +#define LMP_COMPUTE_PROPERTY_GRID_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePropertyGrid : public Compute { + public: + ComputePropertyGrid(class LAMMPS *, int, char **); + ~ComputePropertyGrid() override; + void init() override; + void compute_pergrid() override; + + void reset_grid() override; + + int get_grid_by_name(const std::string &, int &) override; + void *get_grid_by_index(int) override; + int get_griddata_by_name(int, const std::string &, int &) override; + void *get_griddata_by_index(int) override; + + double memory_usage() override; + + private: + int nxgrid,nygrid,nzgrid; + int nvalues; + int dimension; + int triclinic; + + class Grid2d *grid2d; + class Grid3d *grid3d; + + int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in; + int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out; + int ngridout; + + double **vec2d,***vec3d; + double ***array2d,****array3d; + + // local methods + + void allocate_grid(); + void deallocate_grid(); + + typedef void (ComputePropertyGrid::*FnPtrPack)(int); + FnPtrPack *pack_choice; // ptrs to pack functions + + void pack_id(int); + template void pack_indices(int); + template void pack_coords(int); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index 14c381c84d..f2afeab3e6 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -26,6 +26,7 @@ #include "update.h" #include "variable.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index f79e160684..efce00ff66 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -15,13 +15,11 @@ #include "arg_info.h" #include "atom.h" -#include "domain.h" #include "error.h" #include "fix.h" #include "group.h" #include "input.h" #include "memory.h" -#include "modify.h" #include "region.h" #include "update.h" #include "variable.h" diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 7fda4a4cdb..9c66d1d19b 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -38,7 +38,9 @@ #include "text_file_reader.h" #include "variable.h" +#include #include +#include using namespace LAMMPS_NS; using MathConst::MY_2PI; diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 3b36f45500..c6d3f1838e 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -26,7 +26,6 @@ #include "force.h" #include "group.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "special.h" diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index 734009b901..d38ccf5d52 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -20,7 +20,6 @@ #include "memory.h" #include "neighbor.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/domain.h b/src/domain.h index 7d3194ccc9..1999baac2b 100644 --- a/src/domain.h +++ b/src/domain.h @@ -19,7 +19,6 @@ #include #include #include -#include namespace LAMMPS_NS { class Region; diff --git a/src/dump.cpp b/src/dump.cpp index 93d9ee30bf..82a25c31f2 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -29,6 +29,7 @@ #include "variable.h" #include +#include using namespace LAMMPS_NS; diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 1271faca50..d2b091eb6d 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1150,6 +1150,7 @@ int DumpCustom::count() void DumpCustom::pack(tagint *ids) { for (int n = 0; n < size_one; n++) (this->*pack_choice[n])(n); + if (ids) { tagint *tag = atom->tag; for (int i = 0; i < nchoose; i++) diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp new file mode 100644 index 0000000000..d5cc3abe69 --- /dev/null +++ b/src/dump_grid.cpp @@ -0,0 +1,884 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "dump_grid.h" + +#include "arg_info.h" +#include "compute.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "grid2d.h" +#include "grid3d.h" +#include "memory.h" +#include "modify.h" +#include "region.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +// customize by adding keyword +// also customize compute_atom_property.cpp + +enum {COMPUTE,FIX}; + +#define ONEFIELD 32 +#define DELTA 1048576 + +/* ---------------------------------------------------------------------- */ + +DumpGrid::DumpGrid(LAMMPS *lmp, int narg, char **arg) : + Dump(lmp, narg, arg), idregion(nullptr), earg(nullptr), vtype(nullptr), + vformat(nullptr), columns(nullptr), columns_default(nullptr), + field2index(nullptr), field2grid(nullptr), field2data(nullptr), + argindex(nullptr), id_compute(nullptr), id_fix(nullptr), pack_choice(nullptr) +{ + if (narg == 5) error->all(FLERR,"No dump grid arguments specified"); + + clearstep = 1; + + nevery = utils::inumeric(FLERR,arg[3],false,lmp); + if (nevery <= 0) error->all(FLERR,"Illegal dump grid nevery value: {}", nevery); + + // expand args if any have wildcard character "*" + // ok to include trailing optional args, + // so long as they do not have "*" between square brackets + // nfield may be shrunk below if extra optional args exist + + expand = 0; + nfield = nargnew = utils::expand_args(FLERR,narg-5,&arg[5],1,earg,lmp); + if (earg != &arg[5]) expand = 1; + + // allocate field vectors + + pack_choice = new FnPtrPack[nfield]; + vtype = new int[nfield]; + field2source = new int[nfield]; + field2index = new int[nfield]; + field2grid = new int[nfield]; + field2data = new int[nfield]; + argindex = new int[nfield]; + + buffer_allow = 1; + buffer_flag = 1; + + dimension = domain->dimension; + + // for 2d, set nzgrid = 1 for dump grid and grid/vtk files + + if (dimension == 2) nzgrid = 1; + + // computes and fixes which the dump accesses + + ncompute = 0; + nfix = 0; + + // process attributes + // ioptional = start of additional optional args in expanded args + + ioptional = parse_fields(nfield,earg); + + if (ioptional < nfield && + strcmp(style,"image") != 0 && strcmp(style,"movie") != 0) + error->all(FLERR,"Invalid attribute {} in dump {} command", earg[ioptional],style); + + // noptional = # of optional args + // reset nfield to subtract off optional args + // reset ioptional to what it would be in original arg list + // only dump image and dump movie styles process optional args, + // they do not use expanded earg list + + int noptional = nfield - ioptional; + nfield -= noptional; + size_one = nfield; + ioptional = narg - noptional; + + // setup format strings + + vformat = new char*[nfield]; + std::string cols; + + cols.clear(); + for (int i = 0; i < nfield; i++) { + if (vtype[i] == Dump::INT) cols += "%d "; + else if (vtype[i] == Dump::DOUBLE) cols += "%g "; + else if (vtype[i] == Dump::STRING) cols += "%s "; + else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " "; + vformat[i] = nullptr; + } + cols.resize(cols.size()-1); + format_default = utils::strdup(cols); + + format_column_user = new char*[nfield]; + for (int i = 0; i < nfield; i++) format_column_user[i] = nullptr; + + // setup column string + + cols.clear(); + keyword_user.resize(nfield); + for (int iarg = 0; iarg < nfield; iarg++) { + key2col[earg[iarg]] = iarg; + keyword_user[iarg].clear(); + if (cols.size()) cols += " "; + cols += earg[iarg]; + } + columns_default = utils::strdup(cols); +} + +/* ---------------------------------------------------------------------- */ + +DumpGrid::~DumpGrid() +{ + // if wildcard expansion occurred, free earg memory from expand_args() + // could not do in constructor, b/c some derived classes process earg + + if (expand) { + for (int i = 0; i < nargnew; i++) delete[] earg[i]; + memory->sfree(earg); + } + + delete[] pack_choice; + delete[] vtype; + delete[] field2source; + delete[] field2index; + delete[] field2grid; + delete[] field2data; + delete[] argindex; + + delete[] idregion; + + for (int i = 0; i < ncompute; i++) delete[] id_compute[i]; + memory->sfree(id_compute); + + for (int i = 0; i < nfix; i++) delete[] id_fix[i]; + memory->sfree(id_fix); + + if (vformat) { + for (int i = 0; i < nfield; i++) delete[] vformat[i]; + delete[] vformat; + } + + if (format_column_user) { + for (int i = 0; i < nfield; i++) delete[] format_column_user[i]; + delete[] format_column_user; + } + + delete[] columns_default; + delete[] columns; +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::init_style() +{ + // assemble ITEMS: column string from defaults and user values + + delete[] columns; + std::string combined; + int icol = 0; + for (auto item : utils::split_words(columns_default)) { + if (combined.size()) combined += " "; + if (keyword_user[icol].size()) combined += keyword_user[icol]; + else combined += item; + ++icol; + } + columns = utils::strdup(combined); + + // format = copy of default or user-specified line format + + delete[] format; + if (format_line_user) format = utils::strdup(format_line_user); + else format = utils::strdup(format_default); + + // tokenize the format string and add space at end of each format element + // if user-specified int/float format exists, use it instead + // if user-specified column format exists, use it instead + // lo priority = line, medium priority = int/float, hi priority = column + + auto words = utils::split_words(format); + if ((int) words.size() < nfield) + error->all(FLERR,"Dump_modify format line is too short"); + + int i=0; + for (const auto &word : words) { + delete[] vformat[i]; + + if (format_column_user[i]) + vformat[i] = utils::strdup(std::string(format_column_user[i]) + " "); + else if (vtype[i] == Dump::INT && format_int_user) + vformat[i] = utils::strdup(std::string(format_int_user) + " "); + else if (vtype[i] == Dump::DOUBLE && format_float_user) + vformat[i] = utils::strdup(std::string(format_float_user) + " "); + else if (vtype[i] == Dump::BIGINT && format_bigint_user) + vformat[i] = utils::strdup(std::string(format_bigint_user) + " "); + else vformat[i] = utils::strdup(word + " "); + + // remove trailing blank on last column's format + if (i == nfield-1) vformat[i][strlen(vformat[i])-1] = '\0'; + + ++i; + } + + // setup boundary string + + domain->boundary_string(boundstr); + + // setup function ptrs + + if (binary && domain->triclinic == 0) + header_choice = &DumpGrid::header_binary; + else if (binary && domain->triclinic == 1) + header_choice = &DumpGrid::header_binary_triclinic; + else if (!binary && domain->triclinic == 0) + header_choice = &DumpGrid::header_item; + else if (!binary && domain->triclinic == 1) + header_choice = &DumpGrid::header_item_triclinic; + + if (binary) write_choice = &DumpGrid::write_binary; + else if (buffer_flag == 1) write_choice = &DumpGrid::write_string; + else write_choice = &DumpGrid::write_lines; + + // find current ptr for each compute and fix + + for (i = 0; i < ncompute; i++) { + compute[i] = modify->get_compute_by_id(id_compute[i]); + if (!compute[i]) + error->all(FLERR,"Could not find dump grid compute ID {}",id_compute[i]); + } + + for (i = 0; i < nfix; i++) { + fix[i] = modify->get_fix_by_id(id_fix[i]); + if (!fix[i]) + error->all(FLERR,"Could not find dump grid fix ID {}", id_fix[i]); + } + + // check that grid sizes for all fields are the same + + Grid2d *grid2d = nullptr; + Grid3d *grid3d = nullptr; + int nxtmp,nytmp,nztmp; + for (int i = 0; i < nfield; i++) { + if (dimension == 2) { + if (field2source[i] == COMPUTE) + grid2d = (Grid2d *) compute[field2index[i]]->get_grid_by_index(field2grid[i]); + else + grid2d = (Grid2d *) fix[field2index[i]]->get_grid_by_index(field2grid[i]); + if (i == 0) grid2d->get_size(nxgrid,nygrid); + else { + grid2d->get_size(nxtmp,nytmp); + if ((nxtmp != nxgrid) || (nytmp != nygrid)) + error->all(FLERR,"Dump grid field grid sizes do not match"); + } + + } else { + if (field2source[i] == COMPUTE) + grid3d = (Grid3d *) compute[field2index[i]]->get_grid_by_index(field2grid[i]); + else + grid3d = (Grid3d *) fix[field2index[i]]->get_grid_by_index(field2grid[i]); + if (i == 0) grid3d->get_size(nxgrid,nygrid,nzgrid); + else { + grid3d->get_size(nxtmp,nytmp,nztmp); + if ((nxtmp != nxgrid) || (nytmp != nygrid) || (nztmp != nzgrid)) + error->all(FLERR,"Dump grid field grid sizes do not match"); + } + } + } + + // check validity of region + + if (idregion && !domain->get_region_by_id(idregion)) + error->all(FLERR,"Region {} for dump grid does not exist", idregion); + + // open single file, one time only + + if (multifile == 0) openfile(); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::write_header(bigint ndump) +{ + if (multiproc) (this->*header_choice)(ndump); + else if (me == 0) (this->*header_choice)(ndump); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_unit_style_binary() +{ + int len = 0; + if (unit_flag && !unit_count) { + ++unit_count; + len = strlen(update->unit_style); + fwrite(&len, sizeof(int), 1, fp); + fwrite(update->unit_style, sizeof(char), len, fp); + } else { + fwrite(&len, sizeof(int), 1, fp); + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_columns_binary() +{ + int len = strlen(columns); + fwrite(&len, sizeof(int), 1, fp); + fwrite(columns, sizeof(char), len, fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_time_binary() +{ + char flag = time_flag ? 1 : 0; + fwrite(&flag, sizeof(char), 1, fp); + + if (time_flag) { + double t = compute_time(); + fwrite(&t, sizeof(double), 1, fp); + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_format_binary() +{ + format_magic_string_binary(); + format_endian_binary(); + format_revision_binary(); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_binary(bigint ndump) +{ + header_format_binary(); + + fwrite(&update->ntimestep,sizeof(bigint),1,fp); + fwrite(&ndump,sizeof(bigint),1,fp); + fwrite(&domain->triclinic,sizeof(int),1,fp); + fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp); + fwrite(&boxxlo,sizeof(double),1,fp); + fwrite(&boxxhi,sizeof(double),1,fp); + fwrite(&boxylo,sizeof(double),1,fp); + fwrite(&boxyhi,sizeof(double),1,fp); + fwrite(&boxzlo,sizeof(double),1,fp); + fwrite(&boxzhi,sizeof(double),1,fp); + fwrite(&nxgrid,sizeof(int),1,fp); + fwrite(&nygrid,sizeof(int),1,fp); + fwrite(&nzgrid,sizeof(int),1,fp); + fwrite(&nfield,sizeof(int),1,fp); + + header_unit_style_binary(); + header_time_binary(); + header_columns_binary(); + + if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp); + else fwrite(&nprocs,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_binary_triclinic(bigint ndump) +{ + header_format_binary(); + + fwrite(&update->ntimestep,sizeof(bigint),1,fp); + fwrite(&ndump,sizeof(bigint),1,fp); + fwrite(&domain->triclinic,sizeof(int),1,fp); + fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp); + fwrite(&boxxlo,sizeof(double),1,fp); + fwrite(&boxxhi,sizeof(double),1,fp); + fwrite(&boxylo,sizeof(double),1,fp); + fwrite(&boxyhi,sizeof(double),1,fp); + fwrite(&boxzlo,sizeof(double),1,fp); + fwrite(&boxzhi,sizeof(double),1,fp); + fwrite(&boxxy,sizeof(double),1,fp); + fwrite(&boxxz,sizeof(double),1,fp); + fwrite(&boxyz,sizeof(double),1,fp); + fwrite(&nxgrid,sizeof(int),1,fp); + fwrite(&nygrid,sizeof(int),1,fp); + fwrite(&nzgrid,sizeof(int),1,fp); + fwrite(&nfield,sizeof(int),1,fp); + + header_unit_style_binary(); + header_time_binary(); + header_columns_binary(); + + if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp); + else fwrite(&nprocs,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_item(bigint /*ndump*/) +{ + if (unit_flag && !unit_count) { + ++unit_count; + fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style); + } + if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time()); + + fmt::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep); + fmt::print(fp,"ITEM: BOX BOUNDS {}\n" + "{:>1.16e} {:>1.16e}\n" + "{:>1.16e} {:>1.16e}\n" + "{:>1.16e} {:>1.16e}\n", + boundstr,boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi); + fmt::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid); + fmt::print(fp,"ITEM: GRID CELLS {}\n",columns); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::header_item_triclinic(bigint /*ndump*/) +{ + if (unit_flag && !unit_count) { + ++unit_count; + fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style); + } + if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time()); + + fmt::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep); + fmt::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n" + "{:>1.16e} {:>1.16e} {:>1.16e}\n" + "{:>1.16e} {:>1.16e} {:>1.16e}\n" + "{:>1.16e} {:>1.16e} {:>1.16e}\n", + boundstr,boxxlo,boxxhi,boxxy,boxylo,boxyhi,boxxz,boxzlo,boxzhi,boxyz); + fmt::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid); + fmt::print(fp,"ITEM: GRID CELLS {}\n",columns); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::format_magic_string_binary() +{ + // use negative ntimestep as marker for new format + bigint fmtlen = strlen(MAGIC_STRING); + bigint marker = -fmtlen; + fwrite(&marker, sizeof(bigint), 1, fp); + fwrite(MAGIC_STRING, sizeof(char), fmtlen, fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::format_endian_binary() +{ + int endian = ENDIAN; + fwrite(&endian, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::format_revision_binary() +{ + int revision = FORMAT_REVISION; + fwrite(&revision, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- */ + +int DumpGrid::count() +{ + int i; + + // set current size for portion of grid on each proc + // may change between dump snapshots due to load balancing + + Grid2d *grid2d = nullptr; + Grid3d *grid3d = nullptr; + + if (dimension == 2) { + if (field2source[0] == COMPUTE) + grid2d = (Grid2d *) compute[field2index[0]]->get_grid_by_index(field2grid[0]); + else if (field2source[0] == FIX) + grid2d = (Grid2d *) fix[field2index[0]]->get_grid_by_index(field2grid[0]); + grid2d->get_bounds_owned(nxlo_in,nxhi_in,nylo_in,nyhi_in); + } else { + if (field2source[0] == COMPUTE) + grid3d = (Grid3d *) compute[field2index[0]]->get_grid_by_index(field2grid[0]); + else if (field2source[0] == FIX) + grid3d = (Grid3d *) fix[field2index[0]]->get_grid_by_index(field2grid[0]); + grid3d->get_bounds_owned(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in); + } + + // invoke Computes for per-grid quantities + // only if within a run or minimize + // else require that computes are current + // this prevents a compute from being invoked by the WriteDump class + + if (ncompute) { + if (update->whichflag == 0) { + for (i = 0; i < ncompute; i++) + if (compute[i]->invoked_pergrid != update->ntimestep) + error->all(FLERR,"Compute {} used in dump between runs is not current", compute[i]->id); + } else { + for (i = 0; i < ncompute; i++) { + if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) { + compute[i]->compute_pergrid(); + compute[i]->invoked_flag |= Compute::INVOKED_PERGRID; + } + } + } + } + + // return count of grid points I own + + int ngrid; + if (dimension == 2) + ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1); + else + ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * (nzhi_in-nzlo_in+1); + + return ngrid; +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::pack(tagint *ids) +{ + for (int n = 0; n < size_one; n++) (this->*pack_choice[n])(n); + + // ids = list of my grid IDs + + if (ids) { + int m = 0; + if (dimension == 2) { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + ids[m++] = iy*nxgrid + ix + 1; + } else if (dimension == 3) { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + ids[m++] = iz*nygrid*nxgrid + iy*nxgrid + ix + 1; + } + } +} + +/* ---------------------------------------------------------------------- + convert mybuf of doubles to one big formatted string in sbuf + return -1 if strlen exceeds an int, since used as arg in MPI calls in Dump +------------------------------------------------------------------------- */ + +int DumpGrid::convert_string(int n, double *mybuf) +{ + int i,j; + + int offset = 0; + int m = 0; + for (i = 0; i < n; i++) { + if (offset + nfield*ONEFIELD > maxsbuf) { + if ((bigint) maxsbuf + DELTA > MAXSMALLINT) return -1; + maxsbuf += DELTA; + memory->grow(sbuf,maxsbuf,"dump:sbuf"); + } + + for (j = 0; j < nfield; j++) { + if (vtype[j] == Dump::INT) + offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + else if (vtype[j] == Dump::DOUBLE) + offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + else if (vtype[j] == Dump::BIGINT) + offset += sprintf(&sbuf[offset],vformat[j], static_cast (mybuf[m])); + m++; + } + offset += sprintf(&sbuf[offset],"\n"); + } + + return offset; +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::write_data(int n, double *mybuf) +{ + (this->*write_choice)(n,mybuf); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::write_binary(int n, double *mybuf) +{ + n *= size_one; + fwrite(&n,sizeof(int),1,fp); + fwrite(mybuf,sizeof(double),n,fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::write_string(int n, double *mybuf) +{ + if (mybuf) + fwrite(mybuf,sizeof(char),n,fp); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::write_lines(int n, double *mybuf) +{ + int i,j; + + int m = 0; + for (i = 0; i < n; i++) { + for (j = 0; j < nfield; j++) { + if (vtype[j] == Dump::INT) fprintf(fp,vformat[j],static_cast (mybuf[m])); + else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]); + else if (vtype[j] == Dump::BIGINT) fprintf(fp,vformat[j],static_cast (mybuf[m])); + m++; + } + fprintf(fp,"\n"); + } +} + +/* ---------------------------------------------------------------------- */ + +int DumpGrid::parse_fields(int narg, char **arg) +{ + // customize by adding to if statement + + for (int iarg = 0; iarg < narg; iarg++) { + + char *id; + int igrid,idata,index; + int iflag = + utils::check_grid_reference((char *) "Dump grid", + arg[iarg],nevery,id,igrid,idata,index,lmp); + + // arg is not a valid Grid reference + // assume it's an additional dump grid option and return + + if (iflag < 0) return iarg; + + // grid reference is to a compute or fix + + if (iflag == ArgInfo::COMPUTE) { + auto icompute = lmp->modify->get_compute_by_id(id); + field2index[iarg] = add_compute(id,icompute); + field2source[iarg] = COMPUTE; + } else if (iflag == ArgInfo::FIX) { + auto ifix = modify->get_fix_by_id(id); + field2index[iarg] = add_fix(id,ifix); + field2source[iarg] = FIX; + } + + delete [] id; + argindex[iarg] = index; + vtype[iarg] = Dump::DOUBLE; + field2grid[iarg] = igrid; + field2data[iarg] = idata; + + if (dimension == 2) pack_choice[iarg] = &DumpGrid::pack_grid2d; + else pack_choice[iarg] = &DumpGrid::pack_grid3d; + } + + return narg; +} + +/* ---------------------------------------------------------------------- + add Compute to list of Compute objects used by dump + return index of where this Compute is in list + if already in list, do not add, just return index, else add to list +------------------------------------------------------------------------- */ + +int DumpGrid::add_compute(const std::string &id, Compute *cptr) +{ + int icompute; + for (icompute = 0; icompute < ncompute; icompute++) + if (id == id_compute[icompute]) break; + if (icompute < ncompute) return icompute; + + id_compute = (char **) memory->srealloc(id_compute,(ncompute+1)*sizeof(char *),"dump:id_compute"); + id_compute[ncompute] = utils::strdup(id); + compute.push_back(cptr); + + ncompute++; + return ncompute-1; +} + +/* ---------------------------------------------------------------------- + add Fix to list of Fix objects used by dump + return index of where this Fix is in list + if already in list, do not add, just return index, else add to list +------------------------------------------------------------------------- */ + +int DumpGrid::add_fix(const std::string &id, Fix *fptr) +{ + int ifix; + for (ifix = 0; ifix < nfix; ifix++) + if (id == id_fix[ifix]) break; + if (ifix < nfix) return ifix; + + id_fix = (char **) memory->srealloc(id_fix,(nfix+1)*sizeof(char *),"dump:id_fix"); + id_fix[nfix] = utils::strdup(id); + fix.push_back(fptr); + + nfix++; + return nfix-1; +} + +/* ---------------------------------------------------------------------- */ + +int DumpGrid::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0],"region") == 0) { + if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); + if (strcmp(arg[1],"none") == 0) { + delete[] idregion; + idregion = nullptr; + } else { + delete[] idregion; + if (!domain->get_region_by_id(arg[1])) + error->all(FLERR,"Dump_modify region {} does not exist", arg[1]); + idregion = utils::strdup(arg[1]); + } + return 2; + } + + if (strcmp(arg[0],"format") == 0) { + if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); + + if (strcmp(arg[1],"none") == 0) { + // just clear format_column_user allocated by this dump child class + for (int i = 0; i < nfield; i++) { + delete[] format_column_user[i]; + format_column_user[i] = nullptr; + } + return 2; + } + + if (narg < 3) error->all(FLERR,"Illegal dump_modify command"); + + if (strcmp(arg[1],"int") == 0) { + delete[] format_int_user; + format_int_user = utils::strdup(arg[2]); + delete[] format_bigint_user; + int n = strlen(format_int_user) + 8; + format_bigint_user = new char[n]; + // replace "d" in format_int_user with bigint format specifier + // use of &str[1] removes leading '%' from BIGINT_FORMAT string + char *ptr = strchr(format_int_user,'d'); + if (ptr == nullptr) + error->all(FLERR,"Dump_modify int format does not contain d character"); + char str[8]; + sprintf(str,"%s",BIGINT_FORMAT); + *ptr = '\0'; + sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1); + *ptr = 'd'; + + } else if (strcmp(arg[1],"float") == 0) { + delete[] format_float_user; + format_float_user = utils::strdup(arg[2]); + + } else { + int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1; + if (i < 0 || i >= nfield) + error->all(FLERR,"Illegal dump_modify command"); + delete[] format_column_user[i]; + format_column_user[i] = utils::strdup(arg[2]); + } + return 3; + } + + return 0; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory in buf, choose, variable arrays +------------------------------------------------------------------------- */ + +double DumpGrid::memory_usage() +{ + double bytes = Dump::memory_usage(); + return bytes; +} + +/* ---------------------------------------------------------------------- + extraction of 2d and 3d grid data + from either compute or fix +------------------------------------------------------------------------- */ + +void DumpGrid::pack_grid2d(int n) +{ + int index = argindex[n]; + + if (index == 0) { + double **vec2d; + if (field2source[n] == COMPUTE) + vec2d = (double **) + compute[field2index[n]]->get_griddata_by_index(field2data[n]); + else if (field2source[n] == FIX) + vec2d = (double **) + fix[field2index[n]]->get_griddata_by_index(field2data[n]); + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + buf[n] = vec2d[iy][ix]; + n += size_one; + } + } else { + double ***array2d; + if (field2source[n] == COMPUTE) + array2d = (double ***) + compute[field2index[n]]->get_griddata_by_index(field2data[n]); + else if (field2source[n] == FIX) + array2d = (double ***) + fix[field2index[n]]->get_griddata_by_index(field2data[n]); + index--; + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + buf[n] = array2d[iy][ix][index]; + n += size_one; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpGrid::pack_grid3d(int n) +{ + int index = argindex[n]; + + if (index == 0) { + double ***vec3d; + if (field2source[n] == COMPUTE) + vec3d = (double ***) + compute[field2index[n]]->get_griddata_by_index(field2data[n]); + else if (field2source[n] == FIX) + vec3d = (double ***) + fix[field2index[n]]->get_griddata_by_index(field2data[n]); + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + buf[n] = vec3d[iz][iy][ix]; + n += size_one; + } + } else { + double ****array3d; + if (field2source[n] == COMPUTE) + array3d = (double ****) + compute[field2index[n]]->get_griddata_by_index(field2data[n]); + else if (field2source[n] == FIX) + array3d = (double ****) + fix[field2index[n]]->get_griddata_by_index(field2data[n]); + index--; + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + buf[n] = array3d[iz][iy][ix][index]; + n += size_one; + } + } +} diff --git a/src/dump_grid.h b/src/dump_grid.h new file mode 100644 index 0000000000..019553264c --- /dev/null +++ b/src/dump_grid.h @@ -0,0 +1,126 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef DUMP_CLASS +// clang-format off +DumpStyle(grid,DumpGrid); +// clang-format on +#else + +#ifndef LMP_DUMP_GRID_H +#define LMP_DUMP_GRID_H + +#include "dump.h" + +namespace LAMMPS_NS { + +class DumpGrid : public Dump { + public: + DumpGrid(class LAMMPS *, int, char **); + ~DumpGrid() override; + + const char *MAGIC_STRING = "DUMPGRID"; + const int FORMAT_REVISION = 0x0002; + const int ENDIAN = 0x0001; + + protected: + int nevery; // dump frequency for output + char *idregion; // region ID, nullptr if no region + + int expand; // flag for whether field args were expanded + char **earg; // field names with wildcard expansion + int nargnew; // size of earg + // + int *vtype; // type of each vector (INT, DOUBLE) + char **vformat; // format string for each vector element + // + char *columns; // column labels + char *columns_default; + + int dimension; + + int nxgrid, nygrid, nzgrid; // global grid size + + int nfield; // # of keywords listed by user + int ioptional; // index of start of optional args + + // per field info + int *field2index; // which compute/fix + int *field2source; // COMPUTE or FIX + int *field2grid; // index of grid within compute/fix + int *field2data; // index of data within compute/fix + int *argindex; // index into compute,fix,custom per-atom data + // 0 for per-atom vector, 1-N for cols of per-atom array + + int ncompute; // # of Computes accessed by dump + char **id_compute; // their IDs + std::vector compute; // list of ptrs to the Computes + + int nfix; // # of Fixes used by dump + char **id_fix; // their IDs + std::vector fix; // list of ptrs to the Fixes + + int nxlo_in, nxhi_in; // bounds of this proc's portion of grids + int nylo_in, nyhi_in; + int nzlo_in, nzhi_in; + + // methods + + void init_style() override; + void write_header(bigint) override; + int count() override; + void pack(tagint *) override; + int convert_string(int, double *) override; + void write_data(int, double *) override; + double memory_usage() override; + + int parse_fields(int, char **); + int add_compute(const std::string &, class Compute *); + int add_fix(const std::string &, class Fix *); + int modify_param(int, char **) override; + + void header_format_binary(); + void header_unit_style_binary(); + void header_time_binary(); + void header_columns_binary(); + + typedef void (DumpGrid::*FnPtrHeader)(bigint); + FnPtrHeader header_choice; // ptr to write header functions + void header_binary(bigint); + void header_binary_triclinic(bigint); + void header_item(bigint); + void header_item_triclinic(bigint); + + void format_magic_string_binary(); + void format_endian_binary(); + void format_revision_binary(); + + typedef void (DumpGrid::*FnPtrWrite)(int, double *); + FnPtrWrite write_choice; // ptr to write data functions + void write_binary(int, double *); + void write_string(int, double *); + void write_lines(int, double *); + + // customize by adding a method prototype + + typedef void (DumpGrid::*FnPtrPack)(int); + FnPtrPack *pack_choice; // ptrs to pack functions + + void pack_grid2d(int); + void pack_grid3d(int); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/dump_grid_vtk.cpp b/src/dump_grid_vtk.cpp new file mode 100644 index 0000000000..8c74024485 --- /dev/null +++ b/src/dump_grid_vtk.cpp @@ -0,0 +1,156 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "dump_grid_vtk.h" + +#include "domain.h" +#include "error.h" +#include "memory.h" + +using namespace LAMMPS_NS; + +enum { SCALAR, VECTOR }; + +/* ---------------------------------------------------------------------- */ + +DumpGridVTK::DumpGridVTK(LAMMPS *lmp, int narg, char **arg) : + DumpGrid(lmp, narg, arg), xcoord(nullptr), ycoord(nullptr), zcoord(nullptr) +{ + if (binary || multiproc) error->all(FLERR, "Invalid dump grid/vtk filename: {}", filename); + if (nfield != 1 && nfield != 3) error->all(FLERR, "Dump grid/vtk requires one or three fields\n"); + + buffer_allow = 0; + buffer_flag = 0; + sort_flag = 1; + sortcol = 0; + + mode = (nfield == 1) ? SCALAR : VECTOR; +} + +/* ---------------------------------------------------------------------- */ + +DumpGridVTK::~DumpGridVTK() +{ + memory->destroy(xcoord); + memory->destroy(ycoord); + memory->destroy(zcoord); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGridVTK::init_style() +{ + DumpGrid::init_style(); + + if (multifile == 0) error->all(FLERR, "Dump grid/vtk requires one snapshot per file"); + if (sort_flag == 0 || sortcol > 0) error->all(FLERR, "Dump grid/vtk requires sorting on IDs"); + if (domain->triclinic) + error->all(FLERR, + "Dump grid/vtk does not support triclinic simulation boxes, use dump grid instead"); + if (binary) error->all(FLERR, "Dump grid/vtk cannot write binary files\n"); + + if (!xcoord) { + memory->create(xcoord, nxgrid + 1, "dumpgridVTK:xcoord"); + memory->create(ycoord, nygrid + 1, "dumpgridVTK:ycoord"); + memory->create(zcoord, nzgrid + 1, "dumpgridVTK:zcoord"); + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpGridVTK::write_header(bigint /*ndump*/) +{ + if (me) return; + + xyz_grid(); + + fprintf(fp, "\n"); + fprintf(fp, "\n"); + fprintf(fp, + "\n", + nxgrid, nygrid, nzgrid); + fprintf(fp, "\n", nxgrid, nygrid, nzgrid); + fprintf(fp, "\n"); + fprintf(fp, "\n"); + fprintf(fp, "\n"); + + // coords of center point of grid cells in each of xyz dimensions + + fprintf(fp, "\n"); + for (int i = 0; i <= nxgrid; i++) fprintf(fp, "%g ", xcoord[i]); + fprintf(fp, "\n\n"); + fprintf(fp, "\n"); + for (int i = 0; i <= nygrid; i++) fprintf(fp, "%g ", ycoord[i]); + fprintf(fp, "\n\n"); + fprintf(fp, "\n"); + for (int i = 0; i <= nzgrid; i++) fprintf(fp, "%g ", zcoord[i]); + fprintf(fp, "\n\n"); + + fprintf(fp, "\n"); + + fprintf(fp, "\n"); + if (mode == SCALAR) + fprintf(fp, "\n"); + else if (mode == VECTOR) + fprintf(fp, + "\n"); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGridVTK::write_footer() +{ + if (me) return; + + fprintf(fp, "\n"); + fprintf(fp, "\n"); + fprintf(fp, "\n"); + fprintf(fp, "\n"); + fprintf(fp, "\n"); +} + +/* ---------------------------------------------------------------------- */ + +void DumpGridVTK::write_data(int n, double *mybuf) +{ + int m = 0; + for (int i = 0; i < n; i++) { + for (int j = 0; j < nfield; j++) { + if (vtype[j] == Dump::INT) + fprintf(fp, vformat[j], static_cast(mybuf[m])); + else if (vtype[j] == Dump::DOUBLE) + fprintf(fp, vformat[j], mybuf[m]); + else if (vtype[j] == Dump::BIGINT) + fprintf(fp, vformat[j], static_cast(mybuf[m])); + m++; + } + fprintf(fp, "\n"); + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpGridVTK::xyz_grid() +{ + double *boxlo = domain->boxlo; + + double dx = domain->prd[0] / nxgrid; + double dy = domain->prd[1] / nygrid; + double dz = domain->prd[2] / nzgrid; + + for (int ix = 0; ix <= nxgrid; ix++) xcoord[ix] = boxlo[0] + ix * dx; + for (int iy = 0; iy <= nygrid; iy++) ycoord[iy] = boxlo[1] + iy * dy; + for (int iz = 0; iz <= nzgrid; iz++) zcoord[iz] = boxlo[2] + iz * dz; +} diff --git a/src/dump_grid_vtk.h b/src/dump_grid_vtk.h new file mode 100644 index 0000000000..4f4da3fd4e --- /dev/null +++ b/src/dump_grid_vtk.h @@ -0,0 +1,49 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef DUMP_CLASS +// clang-format off +DumpStyle(grid/vtk,DumpGridVTK); +// clang-format on +#else + +#ifndef LMP_DUMP_GRID_VTK_H +#define LMP_DUMP_GRID_VTK_H + +#include "dump_grid.h" + +namespace LAMMPS_NS { + +class DumpGridVTK : public DumpGrid { + public: + DumpGridVTK(class LAMMPS *, int, char **); + ~DumpGridVTK() override; + + protected: + int mode; + double *xcoord, *ycoord, *zcoord; + + // methods + + void init_style() override; + void write_header(bigint) override; + void write_data(int, double *) override; + void write_footer() override; + + void xyz_grid(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 0259b44662..36cafc9b73 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -14,6 +14,7 @@ #include "dump_image.h" +#include "arg_info.h" #include "atom.h" #include "atom_vec.h" #include "atom_vec_body.h" @@ -21,10 +22,13 @@ #include "atom_vec_tri.h" #include "body.h" #include "comm.h" +#include "compute.h" #include "domain.h" #include "error.h" #include "fix.h" #include "force.h" +#include "grid2d.h" +#include "grid3d.h" #include "image.h" #include "input.h" #include "math_const.h" @@ -33,6 +37,7 @@ #include "modify.h" #include "molecule.h" #include "tokenizer.h" +#include "update.h" #include "variable.h" #include @@ -104,10 +109,10 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[6],"type") == 0) adiam = TYPE; else if (strcmp(arg[6],"element") == 0) adiam = ELEMENT; - // create Image class with single colormap for atoms + // create Image class with two colormaps for atoms and grid cells // change defaults for 2d - image = new Image(lmp,1); + image = new Image(lmp,2); if (domain->dimension == 2) { image->theta = 0.0; @@ -118,7 +123,10 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : // set defaults for optional args atomflag = YES; + gridflag = NO; lineflag = triflag = bodyflag = fixflag = NO; + id_grid_compute = id_grid_fix = nullptr; + if (atom->nbondtypes == 0) bondflag = NO; else { bondflag = YES; @@ -175,6 +183,25 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : else error->all(FLERR,"Illegal dump image command"); iarg += 3; + } else if (strcmp(arg[iarg],"grid") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal dump image command"); + gridflag = YES; + + char *id; + int igrid,idata,index; + int iflag = + utils::check_grid_reference((char *) "Dump image", + arg[iarg+1],nevery,id, + igrid,idata,index,lmp); + if (iflag < 0) error->all(FLERR,"Invalid grid reference in dump image command"); + + if (iflag == ArgInfo::COMPUTE) id_grid_compute = utils::strdup(id); + else if (iflag == ArgInfo::FIX) id_grid_fix = utils::strdup(id); + delete [] id; + grid_igrid = igrid; + grid_idata = idata; + grid_index = index; + iarg += 2; } else if (strcmp(arg[iarg],"line") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal dump image command"); @@ -413,9 +440,15 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : // local data + grid_compute = nullptr; + grid_fix = nullptr; + maxbufcopy = 0; chooseghost = nullptr; bufcopy = nullptr; + + maxgrid = 0; + gbuf = nullptr; } /* ---------------------------------------------------------------------- */ @@ -432,6 +465,10 @@ DumpImage::~DumpImage() delete [] bcolortype; memory->destroy(chooseghost); memory->destroy(bufcopy); + memory->destroy(gbuf); + + delete [] id_grid_compute; + delete [] id_grid_fix; } /* ---------------------------------------------------------------------- */ @@ -444,7 +481,23 @@ void DumpImage::init_style() DumpCustom::init_style(); - // check variables + // for grid output, find current ptr for compute or fix + // check that fix frequency is acceptable + + if (gridflag) { + if (id_grid_compute) { + grid_compute = modify->get_compute_by_id(id_grid_compute); + if (!grid_compute) + error->all(FLERR,"Could not find dump image grid compute ID {}",id_grid_compute); + } else if (id_grid_fix) { + grid_fix = modify->get_fix_by_id(id_grid_fix); + if (!grid_fix) error->all(FLERR,"Could not find dump image fix ID {}",id_grid_fix); + if (nevery % grid_fix->peratom_freq) + error->all(FLERR,"Dump image and grid fix not computed at compatible times"); + } + } + + // check image variables if (thetastr) { thetavar = input->variable->find(thetastr); @@ -553,7 +606,7 @@ void DumpImage::write() memory->create(buf,maxbuf*size_one,"dump:buf"); } - // pack buf with color & diameter + // pack atom buf with color & diameter pack(nullptr); @@ -573,7 +626,135 @@ void DumpImage::write() two[1] = hi; MPI_Allreduce(two,twoall,2,MPI_DOUBLE,MPI_MAX,world); int flag = image->map_minmax(0,-twoall[0],twoall[1]); - if (flag) error->all(FLERR,"Invalid color map min/max values"); + if (flag) error->all(FLERR,"Invalid atom color map min/max values"); + } + + // pack grid gbuf with grid cell values + // ngrid = # of grid cells this proc owns + + if (gridflag) { + if (domain->dimension == 2) { + if (grid_compute) + grid2d = (Grid2d *) grid_compute->get_grid_by_index(grid_igrid); + else if (grid_fix) + grid2d = (Grid2d *) grid_fix->get_grid_by_index(grid_igrid); + grid2d->get_size(nxgrid,nygrid); + grid2d->get_bounds_owned(nxlo_in,nxhi_in,nylo_in,nyhi_in); + ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1); + } else { + if (grid_compute) + grid3d = (Grid3d *) grid_compute->get_grid_by_index(grid_igrid); + else if (grid_fix) + grid3d = (Grid3d *) grid_fix->get_grid_by_index(grid_igrid); + grid3d->get_size(nxgrid,nygrid,nzgrid); + grid3d->get_bounds_owned(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in); + ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * (nzhi_in-nzlo_in+1); + } + + // insure gbuf is large enough + + if (ngrid > maxgrid) { + memory->destroy(gbuf); + maxgrid = ngrid; + memory->create(gbuf,maxgrid,"dump/image:gbuf"); + } + + // invoke Compute for per-grid quantities + // only if within a run or minimize + // else require the compute is current + // this prevents the compute from being invoked by the WriteDump class + + if (grid_compute) { + if (update->whichflag == 0) { + if (grid_compute->invoked_pergrid != update->ntimestep) + error->all(FLERR,"Grid compute {} used in dump image between runs is not current", + grid_compute->id); + } else { + if (!(grid_compute->invoked_flag & Compute::INVOKED_PERGRID)) { + grid_compute->compute_pergrid(); + grid_compute->invoked_flag |= Compute::INVOKED_PERGRID; + } + } + } + + // access grid data and load gbuf + + if (domain->dimension == 2) { + if (grid_index == 0) { + double **vec2d; + if (grid_compute) + vec2d = (double **) + grid_compute->get_griddata_by_index(grid_idata); + else if (grid_fix) + vec2d = (double **) + grid_fix->get_griddata_by_index(grid_idata); + int n = 0; + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + gbuf[n++] = vec2d[iy][ix]; + } else { + double ***array2d; + if (grid_compute) + array2d = (double ***) + grid_compute->get_griddata_by_index(grid_idata); + else if (grid_fix) + array2d = (double ***) + grid_fix->get_griddata_by_index(grid_idata); + int index = grid_index - 1; + int n = 0; + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + gbuf[n++] = array2d[iy][ix][index]; + } + + } else if (domain->dimension == 3) { + if (grid_index == 0) { + double ***vec3d; + if (grid_compute) + vec3d = (double ***) + grid_compute->get_griddata_by_index(grid_idata); + else if (grid_fix) + vec3d = (double ***) + grid_fix->get_griddata_by_index(grid_idata); + int n = 0; + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + gbuf[n++] = vec3d[iz][iy][ix]; + + } + } else { + double ****array3d; + if (grid_compute) + array3d = (double ****) + grid_compute->get_griddata_by_index(grid_idata); + else if (grid_fix) + array3d = (double ****) + grid_fix->get_griddata_by_index(grid_idata); + int index = grid_index - 1; + int n = 0; + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) + gbuf[n++] = array3d[iz][iy][ix][index]; + } + } + + // set minmax color range if using dynamic grid color map + + if (gridflag && image->map_dynamic(1)) { + double two[2],twoall[2]; + double lo = BIG; + double hi = -BIG; + for (int i = 0; i < ngrid; i++) { + lo = MIN(lo,gbuf[i]); + hi = MAX(hi,gbuf[i]); + } + two[0] = -lo; + two[1] = hi; + MPI_Allreduce(two,twoall,2,MPI_DOUBLE,MPI_MAX,world); + int flag = image->map_minmax(1,-twoall[0],twoall[1]); + if (flag) error->all(FLERR,"Invalid grid color map min/max values"); } // create image on each proc, then merge them @@ -674,8 +855,9 @@ void DumpImage::view_params() } /* ---------------------------------------------------------------------- - create image for atoms on this proc - every pixel has depth + create image for all data this proc owns + all procs draw simulation box edges if requested + every drawn pixel has depth so merge can decide which to keep ------------------------------------------------------------------------- */ void DumpImage::create_image() @@ -739,6 +921,64 @@ void DumpImage::create_image() } } + // render my grid cells + // 2 triangles for 2d rectangle, 12 triangles for 3d cube surface + // grid_cell_corners_2d/3d calculates orthogonal vs triclinic corner pts + // for 3d, outward normals on all 6 faces + + if (gridflag) { + + // reset lighting for flat surfaces to make them brighter + + image->ambientColor[0] = image->ambientColor[1] = image->ambientColor[2] = 0.9; + image->keyLightColor[0] = image->keyLightColor[1] = image->keyLightColor[2] = 0.3; + image->fillLightColor[0] = image->fillLightColor[1] = image->fillLightColor[2] = 0.3; + image->backLightColor[0] = image->backLightColor[1] = image->backLightColor[2] = 0.3; + + int n = 0; + if (domain->dimension == 2) { + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + grid_cell_corners_2d(ix,iy); + color = image->map_value2color(1,gbuf[n++]); + image->draw_triangle(gcorners[0],gcorners[1],gcorners[3],color); + image->draw_triangle(gcorners[0],gcorners[3],gcorners[2],color); + } + } else { + for (int iz = nzlo_in; iz <= nzhi_in; iz++) + for (int iy = nylo_in; iy <= nyhi_in; iy++) + for (int ix = nxlo_in; ix <= nxhi_in; ix++) { + grid_cell_corners_3d(ix,iy,iz); + color = image->map_value2color(1,gbuf[n++]); + // lower x face + image->draw_triangle(gcorners[0],gcorners[4],gcorners[6],color); + image->draw_triangle(gcorners[0],gcorners[6],gcorners[2],color); + // upper x face + image->draw_triangle(gcorners[1],gcorners[5],gcorners[7],color); + image->draw_triangle(gcorners[1],gcorners[7],gcorners[3],color); + // lower y face + image->draw_triangle(gcorners[0],gcorners[1],gcorners[5],color); + image->draw_triangle(gcorners[0],gcorners[5],gcorners[4],color); + // upper y face + image->draw_triangle(gcorners[2],gcorners[6],gcorners[7],color); + image->draw_triangle(gcorners[2],gcorners[7],gcorners[3],color); + // lower z face + image->draw_triangle(gcorners[0],gcorners[2],gcorners[3],color); + image->draw_triangle(gcorners[0],gcorners[3],gcorners[1],color); + // upper z face + image->draw_triangle(gcorners[4],gcorners[5],gcorners[7],color); + image->draw_triangle(gcorners[4],gcorners[7],gcorners[6],color); + } + } + + // restore lighting for curved objects + + image->ambientColor[0] = image->ambientColor[1] = image->ambientColor[2] = 0.0; + image->keyLightColor[0] = image->keyLightColor[1] = image->keyLightColor[2] = 0.9; + image->fillLightColor[0] = image->fillLightColor[1] = image->fillLightColor[2] = 0.45; + image->backLightColor[0] = image->backLightColor[1] = image->backLightColor[2] = 0.9; + } + // render atoms that are lines if (lineflag) { @@ -1135,6 +1375,86 @@ void DumpImage::create_image() /* ---------------------------------------------------------------------- */ +void DumpImage::grid_cell_corners_2d(int ix, int iy) +{ + double *boxlo = domain->boxlo; + double *prd = domain->prd; + + if (!domain->triclinic) { + double xdelta = prd[0] / nxgrid; + double ydelta = prd[1] / nygrid; + + int n = 0; + for (int y = 0; y < 2; y++) + for (int x = 0; x < 2; x++) { + gcorners[n][0] = boxlo[0] + (ix+x) * xdelta; + gcorners[n][1] = boxlo[1] + (iy+y) * ydelta; + gcorners[n][2] = 0.0; + n++; + } + + } else { + double lamda[3]; + lamda[2] = 0.0; + + double dx = 1.0 / nxgrid; + double dy = 1.0 / nygrid; + + int n = 0; + for (int y = 0; y < 2; y++) + for (int x = 0; x < 2; x++) { + lamda[0] = (ix+x) * dx; + lamda[1] = (iy+y) * dy; + domain->lamda2x(lamda,gcorners[n]); + n++; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpImage::grid_cell_corners_3d(int ix, int iy, int iz) +{ + double *boxlo = domain->boxlo; + double *prd = domain->prd; + + if (!domain->triclinic) { + double xdelta = prd[0] / nxgrid; + double ydelta = prd[1] / nygrid; + double zdelta = prd[2] / nzgrid; + + int n = 0; + for (int z = 0; z < 2; z++) + for (int y = 0; y < 2; y++) + for (int x = 0; x < 2; x++) { + gcorners[n][0] = boxlo[0] + (ix+x) * xdelta; + gcorners[n][1] = boxlo[1] + (iy+y) * ydelta; + gcorners[n][2] = boxlo[2] + (iz+z) * zdelta; + n++; + } + + } else { + double lamda[3]; + + double dx = 1.0 / nxgrid; + double dy = 1.0 / nygrid; + double dz = 1.0 / nzgrid; + + int n = 0; + for (int z = 0; z < 2; z++) + for (int y = 0; y < 2; y++) + for (int x = 0; x < 2; x++) { + lamda[0] = (ix+x) * dx; + lamda[1] = (iy+y) * dy; + lamda[2] = (iz+z) * dz; + domain->lamda2x(lamda,gcorners[n]); + n++; + } + } +} + +/* ---------------------------------------------------------------------- */ + int DumpImage::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { @@ -1217,7 +1537,7 @@ int DumpImage::modify_param(int narg, char **arg) return 3; } - if (strcmp(arg[0],"amap") == 0) { + if ((strcmp(arg[0],"amap") == 0) || (strcmp(arg[0],"gmap") == 0)) { if (narg < 6) error->all(FLERR,"Illegal dump_modify command"); if (strlen(arg[3]) != 2) error->all(FLERR,"Illegal dump_modify command"); int factor = 0; @@ -1229,7 +1549,9 @@ int DumpImage::modify_param(int narg, char **arg) if (nentry < 1) error->all(FLERR,"Illegal dump_modify command"); n = 6 + factor*nentry; if (narg < n) error->all(FLERR,"Illegal dump_modify command"); - int flag = image->map_reset(0,n-1,&arg[1]); + int flag; + if (strcmp(arg[0],"amap") == 0) flag = image->map_reset(0,n-1,&arg[1]); + if (strcmp(arg[0],"gmap") == 0) flag = image->map_reset(1,n-1,&arg[1]); if (flag) error->all(FLERR,"Illegal dump_modify command"); return n; } diff --git a/src/dump_image.h b/src/dump_image.h index 06dded2dbe..efac5e97d3 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -79,16 +79,29 @@ class DumpImage : public DumpCustom { double *diamtype, *diamelement, *bdiamtype; // per-type diameters double **colortype, **colorelement, **bcolortype; // per-type colors + int gridflag; // 0/1 for draw grid cells + class Grid2d *grid2d; + class Grid3d *grid3d; + char *id_grid_compute,*id_grid_fix; + class Compute *grid_compute; + class Fix *grid_fix; + int grid_igrid,grid_idata,grid_index; + int nxgrid,nygrid,nzgrid; + int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in; + double *gbuf; + int ngrid,maxgrid; + double gcorners[8][3]; + class AtomVecLine *avec_line; // ptrs to atom style (sub)classes class AtomVecTri *avec_tri; class AtomVecBody *avec_body; class Fix *fixptr; // ptr to Fix that provides image data - class Image *image; // class that renders each image + class Image *image; // class that renders each image - int *chooseghost; // extended choose array for comm - double **bufcopy; // buffer for communicating bond/atom info + int *chooseghost; // extended choose array for comm + double **bufcopy; // buffer for communicating bond/atom info int maxbufcopy; void init_style() override; @@ -100,6 +113,8 @@ class DumpImage : public DumpCustom { void box_bounds(); void create_image(); + void grid_cell_corners_2d(int, int); + void grid_cell_corners_3d(int, int, int); }; } // namespace LAMMPS_NS diff --git a/src/finish.cpp b/src/finish.cpp index 3217d025f9..554f250fe1 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -24,8 +24,6 @@ #include "memory.h" // IWYU pragma: keep #include "min.h" #include "molecule.h" -#include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" // IWYU pragma: keep #include "output.h" #include "pair.h" diff --git a/src/fix.cpp b/src/fix.cpp index e6aee44b91..9b50d872ea 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -81,8 +81,8 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : stores_ids = 0; scalar_flag = vector_flag = array_flag = 0; - peratom_flag = local_flag = 0; - global_freq = local_freq = peratom_freq = -1; + peratom_flag = local_flag = pergrid_flag = 0; + global_freq = local_freq = peratom_freq = pergrid_freq = -1; size_vector_variable = size_array_rows_variable = 0; comm_forward = comm_reverse = comm_border = 0; diff --git a/src/fix.h b/src/fix.h index 366d59a22d..ea82c1677b 100644 --- a/src/fix.h +++ b/src/fix.h @@ -99,6 +99,9 @@ class Fix : protected Pointers { int size_local_cols; // 0 = vector, N = columns in local array int local_freq; // frequency local data is available at + int pergrid_flag; // 0/1 if per-grid data is stored + int pergrid_freq; // frequency per-grid data is available at + int extscalar; // 0/1 if global scalar is intensive/extensive int extvector; // 0/1/-1 if global vector is all int/ext/extlist int *extlist; // list of 0/1 int/ext for each vec component @@ -208,12 +211,22 @@ class Fix : protected Pointers { virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} + virtual void reset_grid(){}; + virtual void pack_forward_grid(int, void *, int, int *){}; virtual void unpack_forward_grid(int, void *, int, int *){}; virtual void pack_reverse_grid(int, void *, int, int *){}; virtual void unpack_reverse_grid(int, void *, int, int *){}; - virtual void pack_gather_grid(int, void *){}; - virtual void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int){}; + virtual void pack_remap_grid(int, void *, int, int *){}; + virtual void unpack_remap_grid(int, void *, int, int *){}; + virtual int unpack_read_grid(int, char *) {return 0;}; + virtual void pack_write_grid(int, void *){}; + virtual void unpack_write_grid(int, void *, int *){}; + + virtual int get_grid_by_name(const std::string &, int &) { return -1; }; + virtual void *get_grid_by_index(int) { return nullptr; }; + virtual int get_griddata_by_name(int, const std::string &, int &) { return -1; }; + virtual void *get_griddata_by_index(int) { return nullptr; }; virtual double compute_scalar() { return 0.0; } virtual double compute_vector(int) { return 0.0; } diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp new file mode 100644 index 0000000000..446697229a --- /dev/null +++ b/src/fix_ave_grid.cpp @@ -0,0 +1,2244 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_ave_grid.h" + +#include "arg_info.h" +#include "atom.h" +#include "compute.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "grid2d.h" +#include "grid3d.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "update.h" +#include "variable.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum{ALL,SAMPLE,NONORM}; +enum{ONE,RUNNING,WINDOW}; +enum{DISCARD,KEEP}; + +// OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly + +static constexpr int OFFSET = 16384; + +/* ---------------------------------------------------------------------- */ + +FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), + which(nullptr), argindex(nullptr), ids(nullptr), + value2index(nullptr), value2grid(nullptr), value2data(nullptr), + grid2d(nullptr), grid3d(nullptr), + grid_buf1(nullptr), grid_buf2(nullptr) +{ + if (narg < 10) error->all(FLERR,"Illegal fix ave/grid command"); + + pergrid_flag = 1; + nevery = utils::inumeric(FLERR,arg[3],false,lmp); + nrepeat = utils::inumeric(FLERR,arg[4],false,lmp); + pergrid_freq = utils::inumeric(FLERR,arg[5],false,lmp); + time_depend = 1; + + if (nevery <= 0 || nrepeat <= 0 || pergrid_freq <= 0) + error->all(FLERR,"Illegal fix ave/grid command"); + if (pergrid_freq % nevery || nrepeat*nevery > pergrid_freq) + error->all(FLERR,"Illegal fix ave/grid command"); + + // NOTE: allow Dxyz as well at some point ? + + nxgrid = utils::inumeric(FLERR,arg[6],false,lmp); + nygrid = utils::inumeric(FLERR,arg[7],false,lmp); + nzgrid = utils::inumeric(FLERR,arg[8],false,lmp); + + // expand args if any have wildcard character "*" + // this can reset nvalues + + int expand = 0; + char **earg; + int nargnew = utils::expand_args(FLERR,narg-9,&arg[9],1,earg,lmp); + + if (earg != &arg[9]) expand = 1; + arg = earg; + + // parse values until one isn't recognized (optional keyword) + + which = new int[nargnew]; + argindex = new int[nargnew]; + ids = new char*[nargnew]; + value2index = new int[nargnew]; + value2grid = new int[nargnew]; + value2data = new int[nargnew]; + + modeatom = modegrid = 0; + nvalues = 0; + + int iarg = 0; + while (iarg < nargnew) { + ids[nvalues] = nullptr; + + if (strcmp(arg[iarg],"vx") == 0) { + which[nvalues] = ArgInfo::V; + argindex[nvalues] = 0; + modeatom = 1; + } else if (strcmp(arg[iarg],"vy") == 0) { + which[nvalues] = ArgInfo::V; + argindex[nvalues] = 1; + modeatom = 1; + } else if (strcmp(arg[iarg],"vz") == 0) { + which[nvalues] = ArgInfo::V; + argindex[nvalues] = 2; + modeatom = 1; + + } else if (strcmp(arg[iarg],"fx") == 0) { + which[nvalues] = ArgInfo::F; + argindex[nvalues] = 0; + modeatom = 1; + } else if (strcmp(arg[iarg],"fy") == 0) { + which[nvalues] = ArgInfo::F; + argindex[nvalues] = 1; + modeatom = 1; + } else if (strcmp(arg[iarg],"fz") == 0) { + which[nvalues] = ArgInfo::F; + argindex[nvalues] = 2; + modeatom = 1; + + } else if (strcmp(arg[iarg],"density/number") == 0) { + which[nvalues] = ArgInfo::DENSITY_NUMBER; + argindex[nvalues] = 0; + modeatom = 1; + } else if (strcmp(arg[iarg],"density/mass") == 0) { + which[nvalues] = ArgInfo::DENSITY_MASS; + argindex[nvalues] = 0; + modeatom = 1; + } else if (strcmp(arg[iarg],"mass") == 0) { + which[nvalues] = ArgInfo::MASS; + argindex[nvalues] = 0; + modeatom = 1; + } else if (strcmp(arg[iarg],"temp") == 0) { + which[nvalues] = ArgInfo::TEMPERATURE; + argindex[nvalues] = 0; + modeatom = 1; + + } else { + + // if arg is not a per-atom or per-grid value + // then it's an optional arg after the values + + ArgInfo argi(arg[iarg]); + if (argi.get_type() == ArgInfo::NONE || argi.get_type() == ArgInfo::UNKNOWN) break; + if (argi.get_dim() > 1) error->all(FLERR,"Invalid fix ave/grid command"); + + // atom value has no colon + + if (!strchr(arg[iarg],':')) { + modeatom = 1; + ids[nvalues] = argi.copy_name(); + which[nvalues] = argi.get_type(); + argindex[nvalues] = argi.get_index1(); + + // per-grid value has colons + + } else { + modegrid = 1; + + int igrid,idata,index; + int iflag = + utils::check_grid_reference((char *) "Fix ave/grid", + arg[iarg],nevery,ids[nvalues],igrid,idata,index,lmp); + if (iflag < 0) error->all(FLERR,"Invalid grid reference in fix ave/grid command"); + + which[nvalues] = iflag; + value2grid[nvalues] = igrid; + value2data[nvalues] = idata; + argindex[nvalues] = index; + } + } + + nvalues++; + iarg++; + } + + if (nvalues == 0) error->all(FLERR,"No values in fix ave/grid command"); + + if (modeatom && modegrid) + error->all(FLERR,"Fix ave/grid cannot operate on per-atom and " + "per-grid values"); + + // optional args + + discardflag = DISCARD; + normflag = ALL; + aveflag = ONE; + nwindow = 0; + biasflag = 0; + id_bias = nullptr; + adof = domain->dimension; + cdof = 0.0; + + while (iarg < nargnew) { + if (strcmp(arg[iarg],"discard") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (strcmp(arg[iarg+1],"yes") == 0) discardflag = DISCARD; + else if (strcmp(arg[iarg+1],"no") == 0) discardflag = KEEP; + else error->all(FLERR,"Illegal fix ave/grid command"); + iarg += 2; + + } else if (strcmp(arg[iarg],"norm") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (strcmp(arg[iarg+1],"all") == 0) normflag = ALL; + else if (strcmp(arg[iarg+1],"sample") == 0) normflag = SAMPLE; + else if (strcmp(arg[iarg+1],"none") == 0) normflag = NONORM; + else error->all(FLERR,"Illegal fix ave/grid command"); + iarg += 2; + + } else if (strcmp(arg[iarg],"ave") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (strcmp(arg[iarg+1],"one") == 0) aveflag = ONE; + else if (strcmp(arg[iarg+1],"running") == 0) aveflag = RUNNING; + else if (strcmp(arg[iarg+1],"window") == 0) aveflag = WINDOW; + else error->all(FLERR,"Illegal fix ave/grid command"); + if (aveflag == WINDOW) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/grid command"); + iarg++; + } + iarg += 2; + + } else if (strcmp(arg[iarg],"bias") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal fix ave/grid command"); + biasflag = 1; + id_bias = utils::strdup(arg[iarg+1]); + iarg += 2; + + } else if (strcmp(arg[iarg],"adof") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal fix ave/grid command"); + adof = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + } else if (strcmp(arg[iarg],"cdof") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal fix ave/grid command"); + cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + + } else error->all(FLERR,"Illegal fix ave/grid command"); + } + + // if wildcard expansion occurred, free earg memory from exapnd_args() + + if (expand) { + for (int i = 0; i < nvalues; i++) delete[] earg[i]; + memory->sfree(earg); + } + + // more error checks + // for fix inputs, check that fix frequency is acceptable + + dimension = domain->dimension; + + if (nxgrid < 1 || nygrid < 1 || nzgrid < 1) + error->all(FLERR,"Invalid fix ave/grid grid size"); + if (dimension == 2 && nzgrid != 1) + error->all(FLERR,"Fix ave/grid grid Nz must be 1 for 2d simulation"); + + if (biasflag) { + tbias = modify->get_compute_by_id(id_bias); + if (!tbias) + error->all(FLERR,"Could not find compute ID for temperature bias"); + if (tbias->tempflag == 0) + error->all(FLERR,"Bias compute does not calculate temperature"); + if (tbias->tempbias == 0) + error->all(FLERR,"Bias compute does not calculate a velocity bias"); + } + + // error checks for ATOM mode + + if (modeatom) { + for (int i = 0; i < nvalues; i++) { + if (which[i] == ArgInfo::COMPUTE) { + int icompute = modify->find_compute(ids[i]); + if (icompute < 0) + error->all(FLERR,"Compute ID for fix ave/grid does not exist"); + if (modify->compute[icompute]->peratom_flag == 0) + error->all(FLERR, + "Fix ave/atom compute does not calculate per-atom values"); + if (argindex[i] == 0 && + modify->compute[icompute]->size_peratom_cols != 0) + error->all(FLERR,"Fix ave/atom compute does not " + "calculate a per-atom vector"); + if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) + error->all(FLERR,"Fix ave/atom compute does not " + "calculate a per-atom array"); + if (argindex[i] && + argindex[i] > modify->compute[icompute]->size_peratom_cols) + error->all(FLERR,"Fix ave/atom compute array is accessed out-of-range"); + + } else if (which[i] == ArgInfo::FIX) { + int ifix = modify->find_fix(ids[i]); + if (ifix < 0) + error->all(FLERR,"Fix ID for fix ave/atom does not exist"); + if (modify->fix[ifix]->peratom_flag == 0) + error->all(FLERR,"Fix ave/atom fix does not calculate per-atom values"); + if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0) + error->all(FLERR, + "Fix ave/atom fix does not calculate a per-atom vector"); + if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0) + error->all(FLERR, + "Fix ave/atom fix does not calculate a per-atom array"); + if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols) + error->all(FLERR,"Fix ave/atom fix array is accessed out-of-range"); + if (nevery % modify->fix[ifix]->peratom_freq) + error->all(FLERR, + "Fix for fix ave/atom not computed at compatible time"); + + } else if (which[i] == ArgInfo::VARIABLE) { + int ivariable = input->variable->find(ids[i]); + if (ivariable < 0) + error->all(FLERR,"Variable name for fix ave/atom does not exist"); + if (input->variable->atomstyle(ivariable) == 0) + error->all(FLERR,"Fix ave/atom variable is not atom-style variable"); + } + } + } + + // instantiate Grid class and buffers + // allocate/zero per-grid data + + allocate_grid(); + + grid_sample = allocate_one_grid(); + grid_nfreq = allocate_one_grid(); + if (aveflag == RUNNING || aveflag == WINDOW) grid_running = allocate_one_grid(); + if (aveflag == WINDOW) { + grid_window = new GridData*[nwindow]; + for (int i = 0; i < nwindow; i++) + grid_window[i] = allocate_one_grid(); + } + + // output may occur via dump on timestep 0 + + grid_output = new GridData(); + output_grid(grid_nfreq); + + // initialize running and window values + + running_count = 0; + window_count = 0; + window_oldest = -1; + window_newest = 0; + + // bin indices and skip flags for ATOM mode + // vresult for per-atom variable evaluation + + maxatom = 0; + bin = nullptr; + skip = nullptr; + + maxvar = 0; + vresult = nullptr; + + // nvalid = next step on which end_of_step does something + // add nvalid to all computes that store invocation times + // since don't know a priori which are invoked by this fix + // once in end_of_step() can set timestep for ones actually invoked + + irepeat = 0; + nvalid_last = -1; + nvalid = nextvalid(); + modify->addstep_compute_all(nvalid); +} + +/* ---------------------------------------------------------------------- */ + +FixAveGrid::~FixAveGrid() +{ + delete[] which; + delete[] argindex; + for (int m = 0; m < nvalues; m++) delete[] ids[m]; + delete[] ids; + delete[] value2index; + delete[] value2grid; + delete[] value2data; + + // deallocate Grid class and buffers + + if (dimension == 2) delete grid2d; + else delete grid3d; + + memory->destroy(grid_buf1); + memory->destroy(grid_buf2); + + // deallocate per-grid data + + deallocate_one_grid(grid_sample,nxlo_out,nylo_out,nzlo_out); + deallocate_one_grid(grid_nfreq,nxlo_out,nylo_out,nzlo_out); + if (aveflag == RUNNING || aveflag == WINDOW) + deallocate_one_grid(grid_running,nxlo_out,nylo_out,nzlo_out); + if (aveflag == WINDOW) { + for (int i = 0; i < nwindow; i++) + deallocate_one_grid(grid_window[i],nxlo_out,nylo_out,nzlo_out); + delete [] grid_window; + } + + delete grid_output; + + if (modeatom) { + memory->destroy(bin); + memory->destroy(skip); + memory->destroy(vresult); + } +} + +/* ---------------------------------------------------------------------- */ + +int FixAveGrid::setmask() +{ + int mask = 0; + mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixAveGrid::init() +{ + if (biasflag) { + tbias = modify->get_compute_by_id(id_bias); + if (!tbias) + error->all(FLERR,"Could not find compute ID for temperature bias"); + } + + // set indices and check validity of all computes,fixes,variables + + for (int m = 0; m < nvalues; m++) { + if (which[m] == ArgInfo::COMPUTE) { + int icompute = modify->find_compute(ids[m]); + if (icompute < 0) + error->all(FLERR,"Compute ID for fix ave/grid does not exist"); + value2index[m] = icompute; + + } else if (which[m] == ArgInfo::FIX) { + int ifix = modify->find_fix(ids[m]); + if (ifix < 0) + error->all(FLERR,"Fix ID for fix ave/grid does not exist"); + value2index[m] = ifix; + + } else if (which[m] == ArgInfo::VARIABLE) { + int ivariable = input->variable->find(ids[m]); + if (ivariable < 0) + error->all(FLERR,"Variable name for fix ave/grid does not exist"); + value2index[m] = ivariable; + + } else value2index[m] = -1; + } + + // check that grid sizes for all fields match grid size for this fix + + if (modegrid) { + Compute *compute; + Fix *fix; + Grid2d *grid2d; + Grid3d *grid3d; + + int nxtmp,nytmp,nztmp; + + for (int m = 0; m < nvalues; m++) { + if (dimension == 2) { + if (which[m] == ArgInfo::COMPUTE) { + compute = modify->compute[value2index[m]]; + grid2d = (Grid2d *) compute->get_grid_by_index(value2grid[m]); + } else { + fix = modify->fix[value2index[m]]; + grid2d = (Grid2d *) fix->get_grid_by_index(value2grid[m]); + } + grid2d->get_size(nxtmp,nytmp); + if (nxtmp != nxgrid || nytmp != nygrid) + error->all(FLERR,"Fix ave/grid value grid sizes do not match"); + + } else { + if (which[m] == ArgInfo::COMPUTE) { + compute = modify->compute[value2index[m]]; + grid3d = (Grid3d *) compute->get_grid_by_index(value2grid[m]); + } else { + fix = modify->fix[value2index[m]]; + grid3d = (Grid3d *) fix->get_grid_by_index(value2grid[m]); + } + grid3d->get_size(nxtmp,nytmp,nztmp); + if (nxtmp != nxgrid || nytmp != nygrid || nztmp != nzgrid) + error->all(FLERR,"Fix ave/grid value grid sizes do not match"); + } + } + } + + // set triclinic flag + + triclinic = domain->triclinic; + + // need to reset nvalid if nvalid < ntimestep b/c minimize was performed + + if (nvalid < update->ntimestep) { + irepeat = 0; + nvalid = nextvalid(); + modify->addstep_compute_all(nvalid); + } +} + +/* ---------------------------------------------------------------------- + only does something if nvalid = current timestep +------------------------------------------------------------------------- */ + +void FixAveGrid::setup(int /*vflag*/) +{ + end_of_step(); +} + +/* ---------------------------------------------------------------------- */ + +void FixAveGrid::end_of_step() +{ + // skip if not step which requires doing something + + bigint ntimestep = update->ntimestep; + if (ntimestep != nvalid) return; + nvalid_last = nvalid; + + // if first sample in nfreq, zero owned and ghost grid points + + if (irepeat == 0) { + zero_grid(grid_sample); + if (normflag == SAMPLE) zero_grid(grid_nfreq); + } + + // accumulate per-grid values for one sample for either ATOM or GRID mode + // per-atom compute/fix/variable may invoke computes so wrap with clear/add + + if (modeatom) { + modify->clearstep_compute(); + atom2grid(); + } else { + grid2grid(); + } + + // return if irepeat < nrepeat + // unless ATOM mode and norm = SAMPLE + + irepeat++; + if (irepeat < nrepeat && (modegrid || normflag != SAMPLE)) { + nvalid += nevery; + if (modeatom) modify->addstep_compute(nvalid); + return; + } + + // for ATOM mode, perform ghost to owned grid communication + // done once per Nfreq for norm = ONE + // done every sample for norm = SAMPLE + // nvalues+1 includes atom count + + if (modeatom) { + if (dimension == 2) + grid2d->reverse_comm(Grid2d::FIX,this,0,nvalues+1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); + else + grid3d->reverse_comm(Grid3d::FIX,this,0,nvalues+1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); + } + + // if ATOM mode and norm = SAMPLE: + // normalize the single sample + // sum sample grid to Nfreq grid + // return if irepeat < nrepeat + + if (modeatom && normflag == SAMPLE) { + normalize_atom(1,grid_sample); + add_grid(grid_sample,grid_nfreq); + zero_grid(grid_sample); + + if (irepeat < nrepeat) { + nvalid += nevery; + modify->addstep_compute(nvalid); + return; + } + } + + // this is an Nfreq timestep + // reset irepeat and nvalid + + irepeat = 0; + nvalid = ntimestep+pergrid_freq - ((bigint) nrepeat-1)*nevery; + if (modeatom) modify->addstep_compute(nvalid); + + // just return if this proc owns no grid points + + if (ngridout == 0) return; + + // average final results over the entire Nfreq of samples + // store final result in Nfreq grid + // for ATOM mode: + // for norm = ALL, normalize sample grid by counts over all samples + // for norm = SAMPLE, normalize Nfreq grid by Nrepeat + // for norm = NONORM, normalize sample grid by Nrepeat, not by counts + // this check is made inside normalize_atom() + // for GRID mode: + // normalize sample grid by Nrepeat + + if (modeatom) { + if (normflag == ALL) { + normalize_atom(nrepeat,grid_sample); + normalize_count(nrepeat,grid_sample); + copy_grid(grid_sample,grid_nfreq); + + } else if (normflag == SAMPLE) { + normalize_grid(nrepeat,grid_nfreq); + normalize_count(nrepeat,grid_nfreq); + + } else if (normflag == NONORM) { + normalize_atom(nrepeat,grid_sample); + normalize_count(nrepeat,grid_sample); + copy_grid(grid_sample,grid_nfreq); + } + } + + if (modegrid) { + normalize_grid(nrepeat,grid_sample); + copy_grid(grid_sample,grid_nfreq); + } + + // create Nfreq output + // for aveflag == RUNNING + // running_count = # of Nfreq entries in grid_running + // for aveflag == WINDOW + // window_count = # of Nfreq entries in grid_window + + if (aveflag == ONE) { + output_grid(grid_nfreq); + + } else if (aveflag == RUNNING) { + running_count++; + add_grid(grid_nfreq,grid_running); + copy_grid(grid_running,grid_nfreq); + normalize_grid(running_count,grid_nfreq); + if (modeatom) normalize_count(running_count,grid_nfreq); + output_grid(grid_nfreq); + + } else if (aveflag == WINDOW) { + + // update grid_running to be sum over grid_window entries + // add grid_nfreq to grid_running + // if window is full, subtract oldest window entry from grid_running + // copy grid_nfreq into window + + add_grid(grid_nfreq,grid_running); + if (window_count == nwindow) + subtract_grid(grid_window[window_oldest],grid_running); + copy_grid(grid_nfreq,grid_window[window_newest]); + + // update status of window + // window_count = # of entries in window + // window_oldest = index of oldest entry in grid_window + // window_newest = index in window where next grid_nfreq will be copied + + if (window_count < nwindow) window_count++; + if (window_count == nwindow) window_oldest++; + if (window_oldest == nwindow) window_oldest = 0; + window_newest++; + if (window_newest == nwindow) window_newest = 0; + + // copy grid running to grid_nfreq and perform normalization + + copy_grid(grid_running,grid_nfreq); + normalize_grid(window_count,grid_nfreq); + output_grid(grid_nfreq); + } +} + +/* ---------------------------------------------------------------------- + sum per-atom contributions to owned+ghost grid cells + sets one of vec2d,array2d,vec3d,array3d sample + also set count2d or count3d for atom count per bin +------------------------------------------------------------------------- */ + +void FixAveGrid::atom2grid() +{ + int i,j,m,n,ix,iy,iz; + + double **count2d = grid_sample->count2d; + double **vec2d = grid_sample->vec2d; + double ***array2d = grid_sample->array2d; + double ***count3d = grid_sample->count3d; + double ***vec3d = grid_sample->vec3d; + double ****array3d = grid_sample->array3d; + + // bin[i][dim] = indices of bin each atom is in + // skip atom if group mask does not match + // check if any atom is out of bounds for my local grid + // for nonperiodic dim, remap atom to first/last bin if out of bounds + // count atoms contributing to each bin + + double *boxlo,*prd; + int *periodicity = domain->periodicity; + + if (triclinic) { + boxlo = domain->boxlo_lamda; + prd = domain->prd_lamda; + } else { + boxlo = domain->boxlo; + prd = domain->prd; + } + + double dxinv = nxgrid/prd[0]; + double dyinv = nygrid/prd[1]; + double dzinv = nzgrid/prd[2]; + + double **x = atom->x; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + if (nlocal > maxatom) { + memory->destroy(bin); + memory->destroy(skip); + maxatom = atom->nmax; + memory->create(bin,maxatom,dimension,"ave/grid:bin"); + memory->create(skip,maxatom,"ave/grid:skip"); + } + + if (triclinic) domain->x2lamda(nlocal); + + int flag = 0; + + if (dimension == 2) { + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) { + skip[i] = 1; + continue; + } + + ix = static_cast ((x[i][0]-boxlo[0])*dxinv + OFFSET) - OFFSET; + iy = static_cast ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET; + + if (ix < nxlo_out || ix > nxhi_out) { + if (periodicity[0]) flag = 1; + else if (discardflag == KEEP) { + if (ix < nxlo_out && nxlo_out == 0) ix = 0; + else if (ix > nxhi_out && nxhi_out == nxgrid-1) ix = nxgrid-1; + else flag = 1; + } else skip[i] = 1; + continue; + } + if (iy < nylo_out || iy > nyhi_out) { + if (periodicity[1]) flag = 1; + else if (discardflag == KEEP) { + if (iy < nylo_out && nylo_out == 0) iy = 0; + else if (iy > nyhi_out && nyhi_out == nygrid-1) iy = nygrid-1; + else flag = 1; + } else skip[i] = 1; + continue; + } + + skip[i] = 0; + count2d[iy][ix] += 1.0; + bin[i][0] = iy; + bin[i][1] = ix; + } + + } else { + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) { + skip[i] = 1; + continue; + } + + ix = static_cast ((x[i][0]-boxlo[0])*dxinv + OFFSET) - OFFSET; + iy = static_cast ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET; + iz = static_cast ((x[i][2]-boxlo[2])*dzinv + OFFSET) - OFFSET; + + if (ix < nxlo_out || ix > nxhi_out) { + if (periodicity[0]) flag = 1; + else if (discardflag == KEEP) { + if (ix < nxlo_out && nxlo_out == 0) ix = 0; + else if (ix > nxhi_out && nxhi_out == nxgrid-1) ix = nxgrid-1; + else flag = 1; + } else skip[i] = 1; + } + + if (iy < nylo_out || iy > nyhi_out) { + if (periodicity[1]) flag = 1; + else if (discardflag == KEEP) { + if (iy < nylo_out && nylo_out == 0) iy = 0; + else if (iy > nyhi_out && nyhi_out == nygrid-1) iy = nygrid-1; + else flag = 1; + } else skip[i] = 1; + continue; + } + + if (iz < nzlo_out || iz > nzhi_out) { + if (periodicity[2]) flag = 1; + else if (discardflag == KEEP) { + if (iz < nzlo_out && nzlo_out == 0) iz = 0; + else if (iz > nzhi_out && nzhi_out == nzgrid-1) iz = nzgrid-1; + else flag = 1; + } else skip[i] = 1; + continue; + } + + skip[i] = 0; + count3d[iz][iy][ix] += 1.0; + bin[i][0] = iz; + bin[i][1] = iy; + bin[i][2] = ix; + } + } + + if (flag) error->one(FLERR,"Out of range fix ave/grid atoms"); + + if (triclinic) domain->lamda2x(nlocal); + + // loop over user-specified values + + for (m = 0; m < nvalues; m++) { + n = value2index[m]; + j = argindex[m]; + + // V,F adds velocity,force to value + + if (which[m] == ArgInfo::V || which[m] == ArgInfo::F) { + + double **attribute; + if (which[m] == ArgInfo::V) attribute = atom->v; + else if (which[m] == ArgInfo::F) attribute = atom->f; + + if (dimension == 2) { + if (nvalues == 1) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + vec2d[bin[i][0]][bin[i][1]] += attribute[i][j]; + } + } else + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + array2d[bin[i][0]][bin[i][1]][m] += attribute[i][j]; + } + } else { + if (nvalues == 1) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += attribute[i][j]; + } + } else + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += attribute[i][j]; + } + } + + // DENSITY_NUMBER adds 1 to value + // DENSITY_MASS or MASS adds mass to value + + } else if ((which[m] == ArgInfo::DENSITY_NUMBER) || + (which[m] == ArgInfo::DENSITY_MASS) || + (which[m] == ArgInfo::MASS)) { + + int *type = atom->type; + double *mass = atom->mass; + double *rmass = atom->rmass; + double one; + + if (dimension == 2) { + if (nvalues == 1) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; + else if (rmass) one = rmass[i]; + else one = mass[type[i]]; + vec2d[bin[i][0]][bin[i][1]] += one; + } + } + } else + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; + else if (rmass) one = rmass[i]; + else one = mass[type[i]]; + array2d[bin[i][0]][bin[i][1]][m] += one; + } + } + } else { + if (nvalues == 1) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; + else if (rmass) one = rmass[i]; + else one = mass[type[i]]; + vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += one; + } + } + } else + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; + else if (rmass) one = rmass[i]; + else one = mass[type[i]]; + array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += one; + } + } + } + + // TEMPERATURE adds KE to values + // subtract and restore velocity bias if requested + + } else if (which[m] == ArgInfo::TEMPERATURE) { + + if (biasflag) { + if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar(); + tbias->remove_bias_all(); + } + + double **v = atom->v; + int *type = atom->type; + double *mass = atom->mass; + double *rmass = atom->rmass; + double vsq,one; + + if (dimension == 2) { + if (nvalues == 1) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (rmass) one = rmass[i]; + else one = mass[type[i]]; + vec2d[bin[i][0]][bin[i][1]] += one*vsq; + } + } + } else + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (rmass) one = rmass[i]; + else one = mass[type[i]]; + array2d[bin[i][0]][bin[i][1]][m] += one*vsq;; + } + } + } else { + if (nvalues == 1) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (rmass) one = rmass[i]; + else one = mass[type[i]]; + vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += one*vsq; + } + } + } else + for (i = 0; i < nlocal; i++) { + if (!skip[i]) { + vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (rmass) one = rmass[i]; + else one = mass[type[i]]; + array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += one*vsq; + } + } + } + + if (biasflag) tbias->restore_bias_all(); + + // per-atom compute or fix or variable + // invoke compute if not previously invoked + // evaluate atom-style variable + + } else if (which[m] == ArgInfo::COMPUTE || which[m] == ArgInfo::FIX || + which[m] == ArgInfo::VARIABLE) { + double *ovector,**oarray; + + if (which[m] == ArgInfo::COMPUTE) { + Compute *compute = modify->compute[n]; + if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { + compute->compute_peratom(); + compute->invoked_flag |= Compute::INVOKED_PERATOM; + } + if (j == 0) ovector = compute->vector_atom; + else oarray = compute->array_atom; + + } else if (which[m] == ArgInfo::FIX) { + Fix *fix = modify->fix[n]; + if (j == 0) ovector = fix->vector_atom; + else oarray = fix->array_atom; + } else if (which[m] == ArgInfo::VARIABLE) { + if (nlocal > maxvar) { + memory->destroy(vresult); + maxvar = atom->nmax; + memory->create(vresult,maxvar,"ave/grid:vresult"); + } + input->variable->compute_atom(n,igroup,vresult,1,0); + ovector = vresult; + } + + if (dimension == 2) { + if (nvalues == 1) { + if (j == 0) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + vec2d[bin[i][0]][bin[i][1]] += ovector[i]; + } + } else { + int jm1 = j = 1; + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + vec2d[bin[i][0]][bin[i][1]] += oarray[i][jm1]; + } + } + } else { + if (j == 0) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + array2d[bin[i][0]][bin[i][1]][m] += ovector[i]; + } + } else { + int jm1 = j - 1; + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + array2d[bin[i][0]][bin[i][1]][m] += oarray[i][jm1]; + } + } + } + + } else { + if (nvalues == 1) { + if (j == 0) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += ovector[i]; + } + } else { + int jm1 = j - 1; + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += oarray[i][jm1]; + } + } + } else { + if (j == 0) { + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += ovector[i]; + } + } else { + int jm1 = j - 1; + for (i = 0; i < nlocal; i++) { + if (!skip[i]) + array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += oarray[i][jm1]; + } + } + } + } + } + } +} + +/* ---------------------------------------------------------------------- + copy per-grid values from other computes/fixes to owned grid cells + sets one of vec2d,array2d,vec3d,array3d +------------------------------------------------------------------------- */ + +void FixAveGrid::grid2grid() +{ + int j,m,n,ix,iy,iz; + + double **vec2d = grid_sample->vec2d; + double ***array2d = grid_sample->array2d; + double ***vec3d = grid_sample->vec3d; + double ****array3d = grid_sample->array3d; + + // loop over user-specified values + + for (m = 0; m < nvalues; m++) { + n = value2index[m]; + j = argindex[m]; + int idata = value2data[m]; + + Compute *compute; + Fix *fix; + + if (which[m] == ArgInfo::COMPUTE) { + compute = modify->compute[n]; + if (!(compute->invoked_flag & Compute::INVOKED_PERGRID)) { + compute->compute_pergrid(); + compute->invoked_flag |= Compute::INVOKED_PERGRID; + } + } else if (which[m] == ArgInfo::FIX) fix = modify->fix[n]; + + if (dimension == 2) { + double **ovec2d,***oarray2d; + if (which[m] == ArgInfo::COMPUTE) { + if (j == 0) + ovec2d = (double **) compute->get_griddata_by_index(idata); + else + oarray2d = (double ***) compute->get_griddata_by_index(idata); + } else { + if (j == 0) + ovec2d = (double **) fix->get_griddata_by_index(idata); + else + oarray2d = (double ***) fix->get_griddata_by_index(idata); + } + + if (nvalues == 1) { + if (j == 0) { + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vec2d[iy][ix] += ovec2d[iy][ix]; + } else { + int jm1 = j - 1; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vec2d[iy][ix] += oarray2d[iy][ix][jm1]; + } + } else { + if (j == 0) { + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + array2d[iy][ix][m] += ovec2d[iy][ix]; + } else { + int jm1 = j - 1; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + array2d[iy][ix][m] += oarray2d[iy][ix][jm1]; + } + } + + } else { + double ***ovec3d,****oarray3d; + if (which[m] == ArgInfo::COMPUTE) { + if (j == 0) + ovec3d = (double ***) compute->get_griddata_by_index(idata); + else + oarray3d = (double ****) compute->get_griddata_by_index(idata); + } else { + if (j == 0) { + ovec3d = (double ***) fix->get_griddata_by_index(idata); + } else + oarray3d = (double ****) fix->get_griddata_by_index(idata); + } + + if (nvalues == 1) { + if (j == 0) { + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vec3d[iz][iy][ix] += ovec3d[iz][iy][ix]; + } else { + int jm1 = j - 1; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vec3d[iz][iy][ix] += oarray3d[iz][iy][ix][jm1]; + } + } else { + if (j == 0) { + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + array3d[iz][iy][ix][m] += ovec3d[iz][iy][ix]; + } else { + int jm1 = j - 1; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + array3d[iz][iy][ix][m] += oarray3d[iz][iy][ix][jm1]; + } + } + } + } +} + +/* ---------------------------------------------------------------------- + normalize grid values for ATOM mode for owned cells + grid values are summed over numsamples (can be 1 or Nrepeat) + result = sample_value / count + exception is DENSITY_NUMBER: + result = value / (current binvol * Nrepeat) + exception is DENSITY_MASS: + result = (value * mv2d) / (current binvol * Nrepeat) + exception is TEMPERATURE: + result = (value * mvv2e) / (Nrepeat*cdof + adof*count) * boltz) + exception normalization is same for norm = ALL, SAMPLE, NONORM + so NONORM if test is after exception if tests +------------------------------------------------------------------------- */ + +void FixAveGrid::normalize_atom(int numsamples, GridData *grid) +{ + int ix,iy,iz,m; + double count,norm; + + double mvv2e = force->mvv2e; + double mv2d = force->mv2d; + double boltz = force->boltz; + + double *prd = domain->prd; + double dx = prd[0]/nxgrid; + double dy = prd[1]/nygrid; + double dz = prd[2]/nzgrid; + + double repeat = numsamples; + double invrepeat = 1.0/repeat; + + double binvol; + if (dimension == 2) binvol = dx*dy; + else binvol = dx*dy*dz; + + double density_number_norm = 1.0 / (binvol * repeat); + double density_mass_norm = mv2d / (binvol * repeat); + + if (dimension == 2) { + double **count2d = grid->count2d; + + if (nvalues == 1) { + double **vec2d = grid->vec2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) { + count = count2d[iy][ix]; + if (count) { + if (which[0] == ArgInfo::DENSITY_NUMBER) + norm = density_number_norm; + else if (which[0] == ArgInfo::DENSITY_MASS) + norm = density_mass_norm; + else if (which[0] == ArgInfo::TEMPERATURE) + norm = mvv2e / ((repeat*cdof + adof*count) * boltz); + else if (normflag == NONORM) + norm = invrepeat; + else + norm = 1.0/count; + vec2d[iy][ix] *= norm; + } + } + + } else { + double ***array2d = grid->array2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) { + count = count2d[iy][ix]; + if (count) { + for (m = 0; m < nvalues; m++) { + if (which[m] == ArgInfo::DENSITY_NUMBER) + norm = density_number_norm; + else if (which[m] == ArgInfo::DENSITY_MASS) + norm = density_mass_norm; + else if (which[m] == ArgInfo::TEMPERATURE) + norm = mvv2e / ((repeat*cdof + adof*count) * boltz); + else if (normflag == NONORM) + norm = invrepeat; + else + norm = 1.0/count; + array2d[iy][ix][m] *= norm; + } + } + } + } + + } else if (dimension == 3) { + double ***count3d = grid->count3d; + + if (nvalues == 1) { + double ***vec3d = grid->vec3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) { + count = count3d[iz][iy][ix]; + if (count) { + if (which[0] == ArgInfo::DENSITY_NUMBER) + norm = density_number_norm; + else if (which[0] == ArgInfo::DENSITY_MASS) + norm = density_mass_norm; + else if (which[0] == ArgInfo::TEMPERATURE) + norm = mvv2e / ((repeat*cdof + adof*count) * boltz); + else if (normflag == NONORM) + norm = invrepeat; + else + norm = 1.0/count; + vec3d[iz][iy][ix] *= norm; + } + } + + } else { + double ****array3d = grid->array3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) { + count = count3d[iz][iy][ix]; + if (count) { + for (m = 0; m < nvalues; m++) { + if (which[m] == ArgInfo::DENSITY_NUMBER) + norm = density_number_norm; + else if (which[m] == ArgInfo::DENSITY_MASS) + norm = density_mass_norm; + else if (which[m] == ArgInfo::TEMPERATURE) + norm = mvv2e / ((repeat*cdof + adof*count) * boltz); + else if (normflag == NONORM) + norm = invrepeat; + else + norm = 1.0/count; + array3d[iz][iy][ix][m] *= norm; + } + } + } + } + } +} + +/* ---------------------------------------------------------------------- + normalize grid values by numsamples + used for ATOM MODE when norm = SAMPLE + used for GRID mode +------------------------------------------------------------------------- */ + +void FixAveGrid::normalize_grid(int numsamples, GridData *grid) +{ + int ix,iy,iz,m; + + double invrepeat = 1.0/numsamples; + + if (dimension == 2) { + if (nvalues == 1) { + double **vec2d = grid->vec2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vec2d[iy][ix] *= invrepeat; + } else { + double ***array2d = grid->array2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + array2d[iy][ix][m] *= invrepeat; + } + + } else if (dimension == 3) { + if (nvalues == 1) { + double ***vec3d = grid->vec3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vec3d[iz][iy][ix] *= invrepeat; + } else { + double ****array3d = grid->array3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + array3d[iz][iy][ix][m] *= invrepeat; + } + } +} + +/* ---------------------------------------------------------------------- + normalize grid counts by numsamples + used for ATOM mode +------------------------------------------------------------------------- */ + +void FixAveGrid::normalize_count(int numsamples, GridData *grid) +{ + int ix,iy,iz; + + double invrepeat = 1.0/numsamples; + + if (dimension == 2) { + double **count2d = grid->count2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + count2d[iy][ix] *= invrepeat; + + } else if (dimension == 3) { + double ***count3d = grid->count3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + count3d[iz][iy][ix] *= invrepeat; + } +} + +/* ---------------------------------------------------------------------- + allocate instance of Grid2d or Grid3d +------------------------------------------------------------------------- */ + +void FixAveGrid::allocate_grid() +{ + if (modeatom) maxdist = 0.5 * neighbor->skin; + else if (modegrid) maxdist = 0.0; + + if (dimension == 2) { + grid2d = new Grid2d(lmp, world, nxgrid, nygrid); + grid2d->set_distance(maxdist); + grid2d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, + nxlo_out, nxhi_out, nylo_out, nyhi_out); + + // ngrid_buf12 converted to nvalues + count + + grid2d->setup_comm(ngrid_buf1, ngrid_buf2); + ngrid_buf1 *= nvalues + 1; + ngrid_buf2 *= nvalues + 1; + + grid_buf1 = grid_buf2 = nullptr; + if (ngrid_buf1) memory->create(grid_buf1, ngrid_buf1, "ave/grid:grid_buf1"); + if (ngrid_buf2) memory->create(grid_buf2, ngrid_buf2, "ave/grid:grid_buf2"); + + ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1); + + } else { + grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid); + grid3d->set_distance(maxdist); + grid3d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, + nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + + // ngrid_buf12 converted to nvalues + count + + grid3d->setup_comm(ngrid_buf1, ngrid_buf2); + ngrid_buf1 *= nvalues + 1; + ngrid_buf2 *= nvalues + 1; + + grid_buf1 = grid_buf2 = nullptr; + if (ngrid_buf1) memory->create(grid_buf1, ngrid_buf1, "ave/grid:grid_buf1"); + if (ngrid_buf2) memory->create(grid_buf2, ngrid_buf2, "ave/grid:grid_buf2"); + + ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * + (nzhi_out - nzlo_out + 1); + } +} + +/* ---------------------------------------------------------------------- + allocate a data grid and zero its values + if ATOM mode, also allocate per-grid count +------------------------------------------------------------------------- */ + +FixAveGrid::GridData *FixAveGrid::allocate_one_grid() +{ + GridData *grid = new GridData(); + + grid->vec2d = nullptr; + grid->array2d = nullptr; + grid->count2d = nullptr; + grid->vec3d = nullptr; + grid->array3d = nullptr; + grid->count3d = nullptr; + + if (dimension == 2) { + if (nvalues == 1) + memory->create2d_offset(grid->vec2d, nylo_out, nyhi_out, + nxlo_out, nxhi_out, "ave/grid:vec2d"); + else + memory->create3d_offset_last(grid->array2d, nylo_out, nyhi_out, + nxlo_out, nxhi_out, + nvalues, "ave/grid:array3d"); + if (modeatom) + memory->create2d_offset(grid->count2d, nylo_out, nyhi_out, + nxlo_out, nxhi_out, "ave/grid:count2d"); + + } else if (dimension == 3) { + if (nvalues == 1) + memory->create3d_offset(grid->vec3d, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, "ave/grid:vec3d"); + else + memory->create4d_offset_last(grid->array3d, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, nvalues, + "ave/grid:array3d"); + if (modeatom) + memory->create3d_offset(grid->count3d, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, "ave/grid:count3d"); + } + + zero_grid(grid); + + return grid; +} + + +/* ---------------------------------------------------------------------- + create clone of a data grid + allocate a new grid and copy only the pointers from the source grid + used by reset_grid() to keep old data values until remap is complete +------------------------------------------------------------------------- */ + +FixAveGrid::GridData *FixAveGrid::clone_one_grid(GridData *src) +{ + GridData *grid = new GridData(); + + grid->vec2d = src->vec2d; + grid->array2d = src->array2d; + grid->count2d = src->count2d; + grid->vec3d = src->vec3d; + grid->array3d = src->array3d; + grid->count3d = src->count3d; + + return grid; +} + +/* ---------------------------------------------------------------------- + deallocate a data grid and all its memory + if ATOM mode, also deallocate per-grid count +------------------------------------------------------------------------- */ + +void FixAveGrid::deallocate_one_grid(GridData *grid, + int xoffset, int yoffset, int zoffset) +{ + if (dimension == 2) { + if (nvalues == 1) + memory->destroy2d_offset(grid->vec2d,yoffset,xoffset); + else + memory->destroy3d_offset_last(grid->array2d,yoffset,xoffset); + if (modeatom) + memory->destroy2d_offset(grid->count2d,yoffset,xoffset); + + } else if (dimension == 3) { + if (nvalues == 1) + memory->destroy3d_offset(grid->vec3d,zoffset,yoffset,xoffset); + else + memory->destroy4d_offset_last(grid->array3d,zoffset,yoffset,xoffset); + if (modeatom) + memory->destroy3d_offset(grid->count3d,zoffset,yoffset,xoffset); + } + + delete grid; +} + +/* ---------------------------------------------------------------------- + size of a data grid + if ATOM mode, also include per-grid count +------------------------------------------------------------------------- */ + +double FixAveGrid::size_grid(GridData * /*grid*/) +{ + int nper = nvalues; + if (modeatom) nper++; + + double bytes; + if (dimension == 2) + bytes = nper * (nxhi_out - nxlo_out + 1) * + (nyhi_out - nylo_out + 1) * sizeof(double); + else + bytes = nper * (nxhi_out - nxlo_out + 1) * + (nyhi_out - nylo_out + 1) * (nzhi_out - nzlo_out + 1) * sizeof(double); + + return bytes; +} + +/* ---------------------------------------------------------------------- + zero values for a data grid including ghost cells + for ATOM mode, also zero per-grid count +------------------------------------------------------------------------- */ + +void FixAveGrid::zero_grid(GridData *grid) +{ + if (!ngridout) return; + + if (dimension == 2) { + if (nvalues == 1) + memset(&grid->vec2d[nylo_out][nxlo_out],0,ngridout*sizeof(double)); + else + memset(&grid->array2d[nylo_out][nxlo_out][0],0, + ngridout*nvalues*sizeof(double)); + if (modeatom) + memset(&grid->count2d[nylo_out][nxlo_out],0,ngridout*sizeof(double)); + + } else { + if (nvalues == 1) + memset(&grid->vec3d[nzlo_out][nylo_out][nxlo_out],0, + ngridout*sizeof(double)); + else + memset(&grid->array3d[nzlo_out][nylo_out][nxlo_out][0],0, + ngridout*nvalues*sizeof(double)); + if (modeatom) + memset(&grid->count3d[nzlo_out][nylo_out][nxlo_out],0, + ngridout*sizeof(double)); + } +} + +/* ---------------------------------------------------------------------- + copy src grid values to result grid, just for owned grid cells + for ATOM mode, also copy per-grid count +------------------------------------------------------------------------- */ + +void FixAveGrid::copy_grid(GridData *src, GridData *result) +{ + int ix,iy,iz,m; + + if (!ngridout) return; + + if (dimension == 2) { + if (nvalues == 1) { + double **vsrc = src->vec2d; + double **vresult = result->vec2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vresult[iy][ix] = vsrc[iy][ix]; + } else { + double ***asrc = src->array2d; + double ***aresult = result->array2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + aresult[iy][ix][m] = asrc[iy][ix][m]; + } + if (modeatom) { + double **csrc = src->count2d; + double **cresult = result->count2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + cresult[iy][ix] = csrc[iy][ix]; + } + + } else if (dimension == 3) { + if (nvalues == 1) { + double ***vsrc = src->vec3d; + double ***vresult = result->vec3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vresult[iz][iy][ix] = vsrc[iz][iy][ix]; + } else { + double ****asrc = src->array3d; + double ****aresult = result->array3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + aresult[iz][iy][ix][m] = asrc[iz][iy][ix][m]; + } + if (modeatom) { + double ***csrc = src->count3d; + double ***cresult = result->count3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + cresult[iz][iy][ix] = csrc[iz][iy][ix]; + } + } +} + +/* ---------------------------------------------------------------------- + add values in src grid to result grid, just for owned grid cells + for ATOM mode, also sum per-grid count +------------------------------------------------------------------------- */ + +void FixAveGrid::add_grid(GridData *src, GridData *result) +{ + int ix,iy,iz,m; + + if (!ngridout) return; + + if (dimension == 2) { + if (nvalues == 1) { + double **vsrc = src->vec2d; + double **vresult = result->vec2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vresult[iy][ix] += vsrc[iy][ix]; + } else { + double ***asrc = src->array2d; + double ***aresult = result->array2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + aresult[iy][ix][m] += asrc[iy][ix][m]; + } + if (modeatom) { + double **csrc = src->count2d; + double **cresult = result->count2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + cresult[iy][ix] += csrc[iy][ix]; + } + + } else if (dimension == 3) { + if (nvalues == 1) { + double ***vsrc = src->vec3d; + double ***vresult = result->vec3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vresult[iz][iy][ix] += vsrc[iz][iy][ix]; + } else { + double ****asrc = src->array3d; + double ****aresult = result->array3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + aresult[iz][iy][ix][m] += asrc[iz][iy][ix][m]; + } + if (modeatom) { + double ***csrc = src->count3d; + double ***cresult = result->count3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + cresult[iz][iy][ix] += csrc[iz][iy][ix]; + } + } +} + +/* ---------------------------------------------------------------------- + subtact values in src grid from result grid, just for owned grid cells + for ATOM mode, also sum per-grid count +------------------------------------------------------------------------- */ + +void FixAveGrid::subtract_grid(GridData *src, GridData *result) +{ + int ix,iy,iz,m; + + if (!ngridout) return; + + if (dimension == 2) { + if (nvalues == 1) { + double **vsrc = src->vec2d; + double **vresult = result->vec2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vresult[iy][ix] -= vsrc[iy][ix]; + } else { + double ***asrc = src->array2d; + double ***aresult = result->array2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + aresult[iy][ix][m] -= asrc[iy][ix][m]; + } + if (modeatom) { + double **csrc = src->count2d; + double **cresult = result->count2d; + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + cresult[iy][ix] -= csrc[iy][ix]; + } + + } else if (dimension == 3) { + if (nvalues == 1) { + double ***vsrc = src->vec3d; + double ***vresult = result->vec3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + vresult[iz][iy][ix] -= vsrc[iz][iy][ix]; + } else { + double ****asrc = src->array3d; + double ****aresult = result->array3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + for (m = 0; m < nvalues; m++) + aresult[iz][iy][ix][m] -= asrc[iz][iy][ix][m]; + } + if (modeatom) { + double ***csrc = src->count3d; + double ***cresult = result->count3d; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + cresult[iz][iy][ix] -= csrc[iz][iy][ix]; + } + } +} + +/* ---------------------------------------------------------------------- + set output grid pointers to src grid data + for ATOM mode, also set pointers to per-grid count +------------------------------------------------------------------------- */ + +void FixAveGrid::output_grid(GridData *src) +{ + if (dimension == 2) { + if (nvalues == 1) + grid_output->vec2d = src->vec2d; + else + grid_output->array2d = src->array2d; + if (modeatom) + grid_output->count2d = src->count2d; + + } else if (dimension == 3) { + if (nvalues == 1) + grid_output->vec3d = src->vec3d; + else + grid_output->array3d = src->array3d; + if (modeatom) + grid_output->count3d = src->count3d; + } +} + +/* ---------------------------------------------------------------------- + pack ghost values into buf to send to another proc + nvalues per grid point + count- + only invoked for ATOM mode +------------------------------------------------------------------------ */ + +void FixAveGrid::pack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) +{ + int i,j,m; + + auto buf = (double *) vbuf; + double *count,*data,*values; + m = 0; + + if (dimension == 2) { + count = &grid_sample->count2d[nylo_out][nxlo_out]; + if (nvalues == 1) data = &grid_sample->vec2d[nylo_out][nxlo_out]; + else data = &grid_sample->array2d[nylo_out][nxlo_out][0]; + } else if (dimension == 3) { + count = &grid_sample->count3d[nzlo_out][nylo_out][nxlo_out]; + if (nvalues == 1) data = &grid_sample->vec3d[nzlo_out][nylo_out][nxlo_out]; + else data = &grid_sample->array3d[nzlo_out][nylo_out][nxlo_out][0]; + } + + if (nvalues == 1) { + for (i = 0; i < nlist; i++) { + buf[m++] = count[list[i]]; + buf[m++] = data[list[i]]; + } + } else { + for (i = 0; i < nlist; i++) { + buf[m++] = count[list[i]]; + values = &data[nvalues*list[i]]; + for (j = 0; j < nvalues; j++) + buf[m++] = values[j]; + } + } +} + +/* ---------------------------------------------------------------------- + unpack another proc's ghost values from buf and add to own values + nvalues per grid point + count + only invoked for ATOM mode +------------------------------------------------------------------------- */ + +void FixAveGrid::unpack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) +{ + int i,j,m; + + auto buf = (double *) vbuf; + double *count,*data,*values; + + if (dimension == 2) { + count = &grid_sample->count2d[nylo_out][nxlo_out]; + if (nvalues == 1) data = &grid_sample->vec2d[nylo_out][nxlo_out]; + else data = &grid_sample->array2d[nylo_out][nxlo_out][0]; + } else if (dimension == 3) { + count = &grid_sample->count3d[nzlo_out][nylo_out][nxlo_out]; + if (nvalues == 1) data = &grid_sample->vec3d[nzlo_out][nylo_out][nxlo_out]; + else data = &grid_sample->array3d[nzlo_out][nylo_out][nxlo_out][0]; + } + + m = 0; + if (nvalues == 1) { + for (i = 0; i < nlist; i++) { + count[list[i]] += buf[m++]; + data[list[i]] += buf[m++]; + } + } else { + for (i = 0; i < nlist; i++) { + count[list[i]] += buf[m++]; + values = &data[nvalues*list[i]]; + for (j = 0; j < nvalues; j++) + values[j] += buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- + pack old grid values to buf to send to another proc + invoked for both GRID and ATOM mode +------------------------------------------------------------------------- */ + +void FixAveGrid::pack_remap_grid(int /*which*/, void *vbuf, int nlist, int *list) +{ + auto buf = (double *) vbuf; + + int running_flag = 0; + if (aveflag == RUNNING || aveflag == WINDOW) running_flag = 1; + int window_flag = 0; + if (aveflag == WINDOW) window_flag = 1; + + int m = 0; + for (int i = 0; i < nlist; i++) { + m += pack_one_grid(grid_sample_previous,list[i],&buf[m]); + m += pack_one_grid(grid_nfreq_previous,list[i],&buf[m]); + if (running_flag) m += pack_one_grid(grid_running_previous,list[i],&buf[m]); + if (window_flag) + for (int iwindow = 0; iwindow < nwindow; iwindow++) + m += pack_one_grid(grid_window_previous[iwindow],list[i],&buf[m]); + } +} + +/* ---------------------------------------------------------------------- + unpack received owned values from buf into new grid + invoked for both GRID and ATOM mode +------------------------------------------------------------------------- */ + +void FixAveGrid::unpack_remap_grid(int /*which*/, void *vbuf, int nlist, int *list) +{ + auto buf = (double *) vbuf; + + int running_flag = 0; + if (aveflag == RUNNING || aveflag == WINDOW) running_flag = 1; + int window_flag = 0; + if (aveflag == WINDOW) window_flag = 1; + + int m = 0; + for (int i = 0; i < nlist; i++) { + m += unpack_one_grid(&buf[m],grid_sample,list[i]); + m += unpack_one_grid(&buf[m],grid_nfreq,list[i]); + if (running_flag) m += unpack_one_grid(&buf[m],grid_running,list[i]); + if (window_flag) + for (int iwindow = 0; iwindow < nwindow; iwindow++) + m += unpack_one_grid(&buf[m],grid_window[iwindow],list[i]); + } +} + +/* ---------------------------------------------------------------------- + pack values for a single grid cell to buf + return number of values packed +------------------------------------------------------------------------- */ + +int FixAveGrid::pack_one_grid(GridData *grid, int index, double *buf) +{ + double *count,*data,*values; + + if (dimension == 2) { + count = &grid->count2d[nylo_out_previous][nxlo_out_previous]; + if (nvalues == 1) data = &grid->vec2d[nylo_out_previous][nxlo_out_previous]; + else data = &grid->array2d[nylo_out_previous][nxlo_out_previous][0]; + } else if (dimension == 3) { + count = &grid->count3d[nzlo_out_previous][nylo_out_previous][nxlo_out_previous]; + if (nvalues == 1) data = &grid->vec3d[nzlo_out_previous][nylo_out_previous][nxlo_out_previous]; + else data = &grid->array3d[nzlo_out_previous][nylo_out_previous][nxlo_out_previous][0]; + } + + int m = 0; + if (modeatom) buf[m++] = count[index]; + if (nvalues == 1) buf[m++] = data[index]; + else { + values = &data[nvalues*index]; + for (int j = 0; j < nvalues; j++) + buf[m++] = values[j]; + } + + return m; +} + +/* ---------------------------------------------------------------------- + unpack values for a single grid cell from buf + return number of values unpacked +------------------------------------------------------------------------- */ + +int FixAveGrid::unpack_one_grid(double *buf, GridData *grid, int index) +{ + double *count,*data,*values; + + if (dimension == 2) { + count = &grid->count2d[nylo_out][nxlo_out]; + if (nvalues == 1) data = &grid->vec2d[nylo_out][nxlo_out]; + else data = &grid->array2d[nylo_out][nxlo_out][0]; + } else if (dimension == 3) { + count = &grid->count3d[nzlo_out][nylo_out][nxlo_out]; + if (nvalues == 1) data = &grid->vec3d[nzlo_out][nylo_out][nxlo_out]; + else data = &grid->array3d[nzlo_out][nylo_out][nxlo_out][0]; + } + + int m = 0; + if (modeatom) count[index] = buf[m++]; + if (nvalues == 1) data[index] = buf[m++]; + else { + values = &data[nvalues*index]; + for (int j = 0; j < nvalues; j++) + values[j] = buf[m++]; + } + + return m; +} + +/* ---------------------------------------------------------------------- + subset of grid assigned to each proc may have changed + called by load balancer when proc subdomains are adjusted + persist per-grid data by performing a grid remap +------------------------------------------------------------------------- */ + +void FixAveGrid::reset_grid() +{ + // check if new grid partitioning is different on any proc + // if not, just return + + if (dimension == 2) { + int tmp[8]; + Grid2d *gridnew = new Grid2d(lmp, world, nxgrid, nygrid); + gridnew->set_distance(maxdist); + gridnew->setup_grid(tmp[0], tmp[1], tmp[2], tmp[3], + tmp[4], tmp[5], tmp[6], tmp[7]); + + if (grid2d->identical(gridnew)) { + delete gridnew; + return; + } else delete gridnew; + + } else { + + int tmp[12]; + Grid3d *gridnew = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid); + gridnew->set_distance(maxdist); + gridnew->setup_grid(tmp[0], tmp[1], tmp[2], tmp[3], tmp[4], tmp[5], + tmp[6], tmp[7], tmp[8], tmp[9], tmp[10], tmp[11]); + + if (grid3d->identical(gridnew)) { + delete gridnew; + return; + } else delete gridnew; + } + + // for ATOM mode, perform ghost to owned grid comm for grid_sample + // necessary b/c remap will only communicate owned grid cell data + // so can't lose ghost data not yet summed to owned cells + // nvalues+1 includes atom count + + if (modeatom) { + if (dimension == 2) + grid2d->reverse_comm(Grid2d::FIX,this,0,nvalues+1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); + else + grid3d->reverse_comm(Grid3d::FIX,this,0,nvalues+1,sizeof(double), + grid_buf1,grid_buf2,MPI_DOUBLE); + } + + // deallocate local comm buffers b/c new ones will be allocated + + memory->destroy(grid_buf1); + memory->destroy(grid_buf2); + + // make copy of ptrs to grid data which needs to persist + + if (dimension == 2) grid2d_previous = grid2d; + else grid3d_previous = grid3d; + + nxlo_out_previous = nxlo_out; + nylo_out_previous = nylo_out; + nzlo_out_previous = nzlo_out; + + grid_sample_previous = clone_one_grid(grid_sample); + grid_nfreq_previous = clone_one_grid(grid_nfreq); + if (aveflag == RUNNING || aveflag == WINDOW) + grid_running_previous = clone_one_grid(grid_running); + if (aveflag == WINDOW) { + grid_window_previous = new GridData*[nwindow]; + for (int i = 0; i < nwindow; i++) + grid_window_previous[i] = clone_one_grid(grid_window[i]); + } + + delete grid_sample; + delete grid_nfreq; + if (aveflag == RUNNING || aveflag == WINDOW) delete grid_running; + if (aveflag == WINDOW) { + for (int i = 0; i < nwindow; i++) + delete grid_window[i]; + delete [] grid_window; + } + + // allocate grid instance and grid data for new decomposition + + allocate_grid(); + + grid_sample = allocate_one_grid(); + grid_nfreq = allocate_one_grid(); + if (aveflag == RUNNING || aveflag == WINDOW) grid_running = allocate_one_grid(); + if (aveflag == WINDOW) { + grid_window = new GridData*[nwindow]; + for (int i = 0; i < nwindow; i++) + grid_window[i] = allocate_one_grid(); + } + + // perform remap from previous decomp to new decomp + // nper = # of remapped values per grid cell + // depends on atom vs grid mode, and running/window options + + int nremap_buf1,nremap_buf2; + if (dimension == 2) + grid2d->setup_remap(grid2d_previous,nremap_buf1,nremap_buf2); + else + grid3d->setup_remap(grid3d_previous,nremap_buf1,nremap_buf2); + + int n = 2; // grid_sample & grid_nfreq + if (aveflag == RUNNING || aveflag == WINDOW) n++; // grid_running + if (aveflag == WINDOW) n += nwindow; // grid_window + int nper = n*nvalues; + if (modeatom) nper += n; + + double *remap_buf1 = nullptr; + double *remap_buf2 = nullptr; + if (nremap_buf1) memory->create(remap_buf1, nper*nremap_buf1, "ave/grid:remap_buf1"); + if (nremap_buf2) memory->create(remap_buf2, nper*nremap_buf2, "ave/grid:remap_buf2"); + + if (dimension == 2) + grid2d->remap(Grid2d::FIX,this,0,nper,sizeof(double),remap_buf1,remap_buf2,MPI_DOUBLE); + else + grid3d->remap(Grid3d::FIX,this,0,nper,sizeof(double),remap_buf1,remap_buf2,MPI_DOUBLE); + + memory->destroy(remap_buf1); + memory->destroy(remap_buf2); + + // delete grid instance and grid data for previous decomposition + + if (dimension == 2) delete grid2d_previous; + else delete grid3d_previous; + + deallocate_one_grid(grid_sample_previous,nxlo_out_previous,nylo_out_previous,nzlo_out_previous); + deallocate_one_grid(grid_nfreq_previous,nxlo_out_previous,nylo_out_previous,nzlo_out_previous); + if (aveflag == RUNNING || aveflag == WINDOW) + deallocate_one_grid(grid_running_previous,nxlo_out_previous,nylo_out_previous,nzlo_out_previous); + if (aveflag == WINDOW) { + for (int i = 0; i < nwindow; i++) + deallocate_one_grid(grid_window_previous[i],nxlo_out_previous,nylo_out_previous,nzlo_out_previous); + delete [] grid_window_previous; + } + + // set output data in case load balance fix comes after fix ave/grid + + output_grid(grid_nfreq); +} + +/* ---------------------------------------------------------------------- + return index of grid associated with name + this class can store M named grids, indexed 0 to M-1 + also set dim for 2d vs 3d grid + return -1 if grid name not found +------------------------------------------------------------------------- */ + +int FixAveGrid::get_grid_by_name(const std::string &name, int &dim) +{ + if (name == "grid") { + dim = dimension; + return 0; + } + + return -1; +} + +/* ---------------------------------------------------------------------- + return ptr to Grid data struct for grid with index + this class can store M named grids, indexed 0 to M-1 + return nullptr if index is invalid +------------------------------------------------------------------------- */ + +void *FixAveGrid::get_grid_by_index(int index) +{ + if (index == 0) { + if (dimension == 2) return grid2d; + else return grid3d; + } + + return nullptr; +} + +/* ---------------------------------------------------------------------- + return index of data associated with name in grid with index igrid + this class can store M named grids, indexed 0 to M-1 + each grid can store G named data sets, indexed 0 to G-1 + a data set name can be associated with multiple grids + set ncol for data set, 0 = vector, 1-N for array with N columns + vector = single value per grid pt, array = N values per grid pt + return -1 if data name not found +------------------------------------------------------------------------- */ + +int FixAveGrid::get_griddata_by_name(int igrid, const std::string &name, int &ncol) +{ + if ((igrid == 0) && (name == "data")) { + if (nvalues == 1) ncol = 0; + else ncol = nvalues; + return 0; + } + + // count is only produced for ATOM mode + + if (modeatom && (igrid == 0) && (name == "count")) { + ncol = 0; + return 1; + } + + return -1; +} + +/* ---------------------------------------------------------------------- + return ptr to multidim data array associated with index + this class can store G named data sets, indexed 0 to M-1 + return nullptr if index is invalid +------------------------------------------------------------------------- */ + +void *FixAveGrid::get_griddata_by_index(int index) +{ + if (index == 0) { + if (dimension == 2) { + if (nvalues == 1) return grid_output->vec2d; + else return grid_output->array2d; + } else { + if (nvalues == 1) return grid_output->vec3d; + else return grid_output->array3d; + } + } + if (index == 1) { + if (dimension == 2) return grid_output->count2d; + else return grid_output->count3d; + } + + return nullptr; +} + +/* ---------------------------------------------------------------------- + memory usage of local per-grid data +------------------------------------------------------------------------- */ + +double FixAveGrid::memory_usage() +{ + double bytes = 0.0; + + bytes += size_grid(grid_sample); + bytes += size_grid(grid_nfreq); + if (aveflag == RUNNING || aveflag == WINDOW) + bytes += size_grid(grid_running); + if (aveflag == WINDOW) + bytes += nwindow * size_grid(grid_window[0]); + + if (modeatom) { + bytes += maxatom*dimension * sizeof(int); // bin array + bytes += maxatom * sizeof(int); // skip vector + bytes += maxvar * sizeof(double); // vresult for per-atom variable + } + + return bytes; +} + +/* ---------------------------------------------------------------------- + calculate nvalid = next step on which end_of_step does something + can be this timestep if multiple of nfreq and nrepeat = 1 + else backup from next multiple of nfreq +------------------------------------------------------------------------- */ + +bigint FixAveGrid::nextvalid() +{ + bigint nvalid = (update->ntimestep/pergrid_freq)*pergrid_freq + pergrid_freq; + if (nvalid-pergrid_freq == update->ntimestep && nrepeat == 1) + nvalid = update->ntimestep; + else + nvalid -= ((bigint)nrepeat-1)*nevery; + if (nvalid < update->ntimestep) nvalid += pergrid_freq; + return nvalid; +} diff --git a/src/fix_ave_grid.h b/src/fix_ave_grid.h new file mode 100644 index 0000000000..326adb9f0b --- /dev/null +++ b/src/fix_ave_grid.h @@ -0,0 +1,135 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(ave/grid,FixAveGrid); +// clang-format on +#else + +#ifndef LMP_FIX_AVE_GRID_H +#define LMP_FIX_AVE_GRID_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixAveGrid : public Fix { + public: + FixAveGrid(class LAMMPS *, int, char **); + ~FixAveGrid() override; + int setmask() override; + void init() override; + void setup(int) override; + void end_of_step() override; + + void pack_reverse_grid(int, void *, int, int *) override; + void unpack_reverse_grid(int, void *, int, int *) override; + void pack_remap_grid(int, void *, int, int *) override; + void unpack_remap_grid(int, void *, int, int *) override; + + void reset_grid() override; + + int get_grid_by_name(const std::string &, int &) override; + void *get_grid_by_index(int) override; + int get_griddata_by_name(int, const std::string &, int &) override; + void *get_griddata_by_index(int) override; + + double memory_usage() override; + + private: + int nxgrid,nygrid,nzgrid; + int nvalues; + int nrepeat, irepeat; + bigint nvalid, nvalid_last; + int modeatom, modegrid; + int discardflag, normflag, aveflag, nwindow; + + double maxdist; + int running_count; + int window_count,window_oldest,window_newest; + + int biasflag; + char *id_bias; + class Compute *tbias; // ptr to additional bias compute + double adof,cdof; + + int dimension,triclinic; + + int *which, *argindex; + char **ids; + int *value2index, *value2grid, *value2data; + + class Grid2d *grid2d; + class Grid3d *grid3d; + int ngrid_buf1, ngrid_buf2; + double *grid_buf1, *grid_buf2; + + int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in; + int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out; + int ngridout; + + struct GridData { + double **vec2d,***vec3d; + double ***array2d,****array3d; + double **count2d,***count3d; + }; + + GridData *grid_output; + GridData *grid_sample,*grid_nfreq,*grid_running; + GridData **grid_window; + + // old grid data for remap operation + + class Grid2d *grid2d_previous; + class Grid3d *grid3d_previous; + int nxlo_out_previous,nylo_out_previous,nzlo_out_previous; + GridData *grid_sample_previous,*grid_nfreq_previous,*grid_running_previous; + GridData **grid_window_previous; + + int **bin; + int *skip; + int maxatom; + + double *vresult; + int maxvar; + + void atom2grid(); + void grid2grid(); + + void normalize_atom(int, GridData *); + void normalize_grid(int, GridData *); + void normalize_count(int, GridData *); + + void allocate_grid(); + GridData *allocate_one_grid(); + GridData *clone_one_grid(GridData *); + void deallocate_one_grid(GridData *, int, int, int); + + int pack_one_grid(GridData *, int, double *); + int unpack_one_grid(double *, GridData *, int); + + double size_grid(GridData *); + void zero_grid(GridData *); + void copy_grid(GridData *, GridData *); + void add_grid(GridData *, GridData *); + void subtract_grid(GridData *, GridData *); + void output_grid(GridData *); + + bigint nextvalid(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 0d1797fc6d..6c0397c74b 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -29,6 +29,7 @@ #include "variable.h" #include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index aec507e7b9..692ba45e42 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -25,6 +25,7 @@ #include "kspace.h" #include "modify.h" #include "neighbor.h" +#include "pair.h" #include "rcb.h" #include "update.h" @@ -155,9 +156,6 @@ void FixBalance::post_constructor() void FixBalance::init() { - if (force->kspace) kspace_flag = 1; - else kspace_flag = 0; - balance->init_imbalance(1); } @@ -278,11 +276,13 @@ void FixBalance::rebalance() } // reset proc sub-domains - // check and warn if any proc's subbox is smaller than neigh skin - // since may lead to lost atoms in comm->exchange() if (domain->triclinic) domain->set_lamda_box(); domain->set_local_box(); + + // check and warn if any proc's subbox is smaller than neigh skin + // since may lead to lost atoms in comm->exchange() + domain->subbox_too_small_check(neighbor->skin); // output of new decomposition @@ -303,9 +303,12 @@ void FixBalance::rebalance() else if (irregular->migrate_check()) irregular->migrate_atoms(); if (domain->triclinic) domain->lamda2x(atom->nlocal); - // invoke KSpace setup_grid() to adjust to new proc sub-domains + // notify all classes that store distributed grids + // so they can adjust to new proc sub-domains - if (kspace_flag) force->kspace->setup_grid(); + modify->reset_grid(); + if (force->pair) force->pair->reset_grid(); + if (force->kspace) force->kspace->reset_grid(); // pending triggers pre_neighbor() to compute final imbalance factor // can only be done after atoms migrate in comm->exchange() diff --git a/src/fix_balance.h b/src/fix_balance.h index 6f14edaa57..f1a8db57ae 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -43,16 +43,15 @@ class FixBalance : public Fix { int nevery, lbstyle, nitermax; double thresh, stopthresh; char bstr[4]; - int wtflag; // 1 for weighted balancing + int wtflag; // 1 for weighted balancing double imbnow; // current imbalance factor double imbprev; // imbalance factor before last rebalancing double imbfinal; // imbalance factor after last rebalancing double maxloadperproc; // max load on any processor int itercount; // iteration count of last call to Balance - int kspace_flag; // 1 if KSpace solver defined int pending; - bigint lastbalance; // last timestep balancing was attempted + bigint lastbalance; // last timestep balancing was attempted class Balance *balance; class Irregular *irregular; diff --git a/src/fix_bond_history.cpp b/src/fix_bond_history.cpp index a2da9f8b6e..cae9dc744d 100644 --- a/src/fix_bond_history.cpp +++ b/src/fix_bond_history.cpp @@ -264,6 +264,9 @@ void FixBondHistory::write_restart(FILE *fp) double list[1]; list[n++] = stored_flag; + // Update stored values if needed + pre_exchange(); + if (comm->me == 0) { int size = n * sizeof(double); fwrite(&size, sizeof(int), 1, fp); diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index 23d6a62d52..fafcf52bd9 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -24,7 +24,6 @@ FixStyle(BOND_HISTORY,FixBondHistory); #include #include -#include namespace LAMMPS_NS { diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index f0a0564685..00070dac4b 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -34,7 +34,7 @@ class FixDtReset : public Fix { void end_of_step() override; double compute_scalar() override; - private: + protected: bigint laststep; int minbound, maxbound; double tmin, tmax, xmax, emax; diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index af87eb42d8..30c1f24867 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -15,7 +15,6 @@ #include "fix_nve.h" #include "atom.h" -#include "error.h" #include "force.h" #include "respa.h" #include "update.h" diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp index aaac45adb0..27fcc49f13 100644 --- a/src/fix_nve_noforce.cpp +++ b/src/fix_nve_noforce.cpp @@ -14,7 +14,6 @@ #include "fix_nve_noforce.h" #include "atom.h" -#include "error.h" #include "respa.h" #include "update.h" diff --git a/src/fix_pair.cpp b/src/fix_pair.cpp index 360cee2d5a..5e5ccbf810 100644 --- a/src/fix_pair.cpp +++ b/src/fix_pair.cpp @@ -15,19 +15,12 @@ #include "fix_pair.h" #include "atom.h" -#include "dump.h" #include "error.h" #include "force.h" #include "fix.h" -#include "input.h" #include "memory.h" #include "pair.h" -#include "output.h" -#include "variable.h" #include "update.h" -#include "variable.h" - -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp index 0d71deb1fa..cebf4f7690 100644 --- a/src/fix_store_global.cpp +++ b/src/fix_store_global.cpp @@ -13,7 +13,6 @@ #include "fix_store_global.h" -#include "atom.h" #include "comm.h" #include "error.h" #include "memory.h" diff --git a/src/fix_store_local.cpp b/src/fix_store_local.cpp index 74083257d0..d32f0e8178 100644 --- a/src/fix_store_local.cpp +++ b/src/fix_store_local.cpp @@ -14,7 +14,6 @@ #include "fix_store_local.h" #include "atom.h" -#include "comm.h" #include "error.h" #include "memory.h" #include "update.h" diff --git a/src/fix_store_peratom.cpp b/src/fix_store_peratom.cpp index d11cb7d8c1..6f5637e3f6 100644 --- a/src/fix_store_peratom.cpp +++ b/src/fix_store_peratom.cpp @@ -14,7 +14,6 @@ #include "fix_store_peratom.h" #include "atom.h" -#include "comm.h" #include "error.h" #include "memory.h" diff --git a/src/fix_update_special_bonds.cpp b/src/fix_update_special_bonds.cpp index b96b079846..1c2f91f06b 100644 --- a/src/fix_update_special_bonds.cpp +++ b/src/fix_update_special_bonds.cpp @@ -15,11 +15,11 @@ #include "atom.h" #include "atom_vec.h" +#include "comm.h" #include "error.h" #include "force.h" #include "modify.h" #include "neigh_list.h" -#include "neighbor.h" #include "pair.h" #include @@ -35,6 +35,8 @@ FixUpdateSpecialBonds::FixUpdateSpecialBonds(LAMMPS *lmp, int narg, char **arg) Fix(lmp, narg, arg) { if (narg != 3) error->all(FLERR, "Illegal fix update/special/bonds command"); + + restart_global = 1; } /* ---------------------------------------------------------------------- */ @@ -70,12 +72,6 @@ void FixUpdateSpecialBonds::setup(int /*vflag*/) force->special_coul[3] != 1.0) error->all(FLERR, "Fix update/special/bonds requires special Coulomb weights = 1,1,1"); // Implies neighbor->special_flag = [X, 2, 1, 1] - - new_broken_pairs.clear(); - broken_pairs.clear(); - - new_created_pairs.clear(); - created_pairs.clear(); } /* ---------------------------------------------------------------------- @@ -247,3 +243,18 @@ void FixUpdateSpecialBonds::add_created_bond(int i, int j) new_created_pairs.push_back(tag_pair); created_pairs.push_back(tag_pair); } + +/* ---------------------------------------------------------------------- + Use write_restart to invoke pre_exchange +------------------------------------------------------------------------- */ + +void FixUpdateSpecialBonds::write_restart(FILE *fp) +{ + // Call pre-exchange to process any broken/created bonds + + pre_exchange(); + if (comm->me == 0) { + int size = 0; + fwrite(&size,sizeof(int),1,fp); + } +} diff --git a/src/fix_update_special_bonds.h b/src/fix_update_special_bonds.h index 722d8f5369..30d0faeb4b 100644 --- a/src/fix_update_special_bonds.h +++ b/src/fix_update_special_bonds.h @@ -23,7 +23,6 @@ FixStyle(UPDATE_SPECIAL_BONDS,FixUpdateSpecialBonds); #include "fix.h" #include -#include namespace LAMMPS_NS { @@ -36,6 +35,7 @@ class FixUpdateSpecialBonds : public Fix { void pre_force(int) override; void add_broken_bond(int, int); void add_created_bond(int, int); + void write_restart(FILE *) override; protected: // Create two arrays to store bonds broken this timestep (new) diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index 740dbd91fb..fb0b38f264 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -61,6 +61,8 @@ FixViscous::FixViscous(LAMMPS *lmp, int narg, char **arg) : FixViscous::~FixViscous() { + if (copymode) return; + delete [] gamma; } diff --git a/src/grid2d.cpp b/src/grid2d.cpp new file mode 100644 index 0000000000..936082eb25 --- /dev/null +++ b/src/grid2d.cpp @@ -0,0 +1,1956 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "grid2d.h" + +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "irregular.h" +#include "pair.h" +#include "kspace.h" +#include "fix.h" +#include "math_extra.h" +#include "memory.h" + +using namespace LAMMPS_NS; + +#define DELTA 16 + +static constexpr int OFFSET = 16384; + +/* ---------------------------------------------------------------------- + NOTES: + if o indices for ghosts are < 0 or hi indices are >= N, + then grid is treated as periodic in that dimension, + comm is done across the periodic boundaries + tiled implementations only work for RCB, not general tilings + b/c RCB tree is used to find neighboring tiles +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + constructor to create a 2d distributed grid + Grid3d assigns owned/ghost cells to each proc via setup_grid() + it MUST be called after constructor + gcomm = caller's communicator + gnx,gny,gnz = global grid size +------------------------------------------------------------------------- */ + +Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny) : Pointers(lmp) +{ + gridcomm = gcomm; + MPI_Comm_rank(gridcomm,&me); + MPI_Comm_size(gridcomm,&nprocs); + + nx = gnx; + ny = gny; + + // default settings, can be overridden by set() methods + // these affect assignment of owned and ghost cells + + maxdist = 0.0; + stencil_grid_lo = stencil_grid_hi = 0; + stencil_atom_lo = stencil_atom_hi = 0; + shift_grid = 0.5; + shift_atom_lo = shift_atom_hi = 0.0; + yextra = 0; + yfactor = 1.0; +} + +/* ---------------------------------------------------------------------- + alternate constructor to create a 2d distributed grid + caller assigns owned/ghost cells to each proc + setup_grid() must NOT be called + gcomm = caller's communicator + gnx,gny = global grid size + i xy lo/hi = extent of owned grid cells on this proc + o xy lo/hi = extent of owned+ghost grid cells on this proc + owned and ghost indices are inclusive + owned indices range from 0 to N-1 + ghost indices can extend < 0 or >= N +------------------------------------------------------------------------- */ + +Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, + int ixlo, int ixhi, int iylo, int iyhi, + int oxlo, int oxhi, int oylo, int oyhi) : + Pointers(lmp) +{ + gridcomm = gcomm; + MPI_Comm_rank(gridcomm,&me); + MPI_Comm_size(gridcomm,&nprocs); + + nx = gnx; + ny = gny; + + // store owned/ghost indices provided by caller + + inxlo = ixlo; + inxhi = ixhi; + inylo = iylo; + inyhi = iyhi; + + outxlo = oxlo; + outxhi = oxhi; + outylo = oylo; + outyhi = oyhi; + + // additional intialization + // other constructor invokes this from setup_grid() + + initialize(); +} + +/* ---------------------------------------------------------------------- */ + +Grid2d::~Grid2d() +{ + // brick comm data structs + + for (int i = 0; i < nswap; i++) { + memory->destroy(swap[i].packlist); + memory->destroy(swap[i].unpacklist); + } + memory->sfree(swap); + + delete [] xsplit; + delete [] ysplit; + memory->destroy(grid2proc); + + // tiled comm data structs + + for (int i = 0; i < nsend; i++) + memory->destroy(send[i].packlist); + memory->sfree(send); + + for (int i = 0; i < nrecv; i++) + memory->destroy(recv[i].unpacklist); + memory->sfree(recv); + + for (int i = 0; i < ncopy; i++) { + memory->destroy(copy[i].packlist); + memory->destroy(copy[i].unpacklist); + } + memory->sfree(copy); + + delete [] requests; + delete [] requests_remap; + + memory->sfree(rcbinfo); + + // remap data structs + + deallocate_remap(); +} + +// ---------------------------------------------------------------------- +// set Grid parameters +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + maxdist = max distance outside proc subdomain a particle can be + used to determine extent of ghost cells +------------------------------------------------------------------------- */ + +void Grid2d::set_distance(double distance) +{ + maxdist = distance; +} + +/* ---------------------------------------------------------------------- + # of grid cells beyond an owned grid cell that caller accesses + can be different in lo vs hi direction +------------------------------------------------------------------------- */ + +void Grid2d::set_stencil_grid(int lo, int hi) +{ + stencil_grid_lo = lo; + stencil_grid_hi = hi; +} + +/* ---------------------------------------------------------------------- + # of grid cells beyond a particle's grid cell that caller accesses + can be different in lo vs hi direction +------------------------------------------------------------------------- */ + +void Grid2d::set_stencil_atom(int lo, int hi) +{ + stencil_atom_lo = lo; + stencil_atom_hi = hi; +} + +/* ---------------------------------------------------------------------- + shift_grid = offset within grid cell of position of grid point + 0.5 = cell center (default), 0.0 = lower-left corner of cell + used to decide which proc owns a grid cell (grid pt within subdomain) +------------------------------------------------------------------------- */ + +void Grid2d::set_shift_grid(double shift) +{ + shift_grid = shift; +} + +/* ---------------------------------------------------------------------- + shift_atom = offset added to atoms when caller maps them to grid cells + 0.5 = half a grid cell, 0.0 = no offset + used to compute maximum possible ghost extents + use of lo/hi allows max ghost extent on each side to be different +------------------------------------------------------------------------- */ + +void Grid2d::set_shift_atom(double shift_lo, double shift_hi) +{ + shift_atom_lo = shift_lo; + shift_atom_hi = shift_hi; +} + +/* ---------------------------------------------------------------------- + enable extra grid cells in Y + factor = muliplication factor on box size Y and thus grid size + factor > 1.0 when grid extends beyond Y box size (3.0 = tripled in size) + only enable yextra if factor > 1.0 + default zextra = 0, factor = 1.0 (no extra grid cells in Y) +------------------------------------------------------------------------- */ + +void Grid2d::set_yfactor(double factor) +{ + if (factor == 1.0) yextra = 0; + else yextra = 1; + yfactor = factor; +} + +/* ---------------------------------------------------------------------- + set IDs of proc neighbors used in uniform local owned/ghost comm + must be called BEFORE setup_comm() to override + the processor neighbors stored by extract_comm_info() +------------------------------------------------------------------------- */ + +void Grid2d::set_proc_neighs(int pxlo, int pxhi, int pylo, int pyhi) +{ + procxlo = pxlo; + procxhi = pxhi; + procylo = pylo; + procyhi = pyhi; +} + +/* ---------------------------------------------------------------------- + set allocation dimensions of caller grid used by indices() to setup pack/unpack + must be called BEFORE setup_comm() to override + the caller grid size used in indices() +------------------------------------------------------------------------- */ + +void Grid2d::set_caller_grid(int fxlo, int fxhi, int fylo, int fyhi) +{ + fullxlo = fxlo; + fullxhi = fxhi; + fullylo = fylo; + fullyhi = fyhi; +} + +// ---------------------------------------------------------------------- +// retrieve Grid parameters +// ---------------------------------------------------------------------- + +int Grid2d::identical(Grid2d *grid2) +{ + int inxlo2,inxhi2,inylo2,inyhi2; + int outxlo2,outxhi2,outylo2,outyhi2; + + grid2->get_bounds_owned(inxlo2,inxhi2,inylo2,inyhi2); + grid2->get_bounds_ghost(outxlo2,outxhi2,outylo2,outyhi2); + + int flag = 0; + if (inxlo != inxlo2 || inxhi != inxhi2 || + inylo != inylo2 || inyhi != inyhi2) flag = 1; + if (outxlo != outxlo2 || outxhi != outxhi2 || + outylo != outylo2 || outyhi != outyhi2) flag = 1; + + int flagall; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,gridcomm); + + if (flagall) return 0; + return 1; +} + +/* ---------------------------------------------------------------------- */ + +void Grid2d::get_size(int &nxgrid, int &nygrid) +{ + nxgrid = nx; + nygrid = ny; +} + +/* ---------------------------------------------------------------------- */ + +void Grid2d::get_bounds_owned(int &xlo, int &xhi, int &ylo, int &yhi) +{ + xlo = inxlo; + xhi = inxhi; + ylo = inylo; + yhi = inyhi; +} + +/* ---------------------------------------------------------------------- */ + +void Grid2d::get_bounds_ghost(int &xlo, int &xhi, int &ylo, int &yhi) +{ + xlo = outxlo; + xhi = outxhi; + ylo = outylo; + yhi = outyhi; +} + +// ---------------------------------------------------------------------- +// define owned and ghost grid cells +// also store comm and grid partitioning info +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + setup grid partition for each proc = owned + ghost cells + return: + i xy lohi = portion of global grid this proc owns, 0 <= index < N + o xy lohi = owned + ghost grid cells in all directions + for periodic dims, o indices can be < 0 or >= N + for non-periodic dims, o indices will be >= 0 and < N + since no grid comm is done across non-periodic boundaries +------------------------------------------------------------------------- */ + +void Grid2d::setup_grid(int &ixlo, int &ixhi, int &iylo, int &iyhi, + int &oxlo, int &oxhi, int &oylo, int &oyhi) +{ + // owned grid cells = those whose grid point is within proc subdomain + // shift_grid = 0.5 for grid point at cell center, 0.0 for lower-left corner + + double fraclo,frachi; + + if (comm->layout != Comm::LAYOUT_TILED) { + fraclo = comm->xsplit[comm->myloc[0]]; + frachi = comm->xsplit[comm->myloc[0]+1]; + partition_grid(nx,fraclo,frachi,shift_grid,0,inxlo,inxhi); + fraclo = comm->ysplit[comm->myloc[1]]; + frachi = comm->ysplit[comm->myloc[1]+1]; + partition_grid(ny,fraclo,frachi,shift_grid,yextra,inylo,inyhi); + } else { + fraclo = comm->mysplit[0][0]; + frachi = comm->mysplit[0][1]; + partition_grid(nx,fraclo,frachi,shift_grid,0,inxlo,inxhi); + fraclo = comm->mysplit[1][0]; + frachi = comm->mysplit[1][1]; + partition_grid(ny,fraclo,frachi,shift_grid,yextra,inylo,inyhi); + } + + // extend owned grid bounds with ghost grid cells in each direction + + ghost_grid(); + + // additional intialization + // other constructor invokes this directly + + initialize(); + + // return values + + ixlo = inxlo; + ixhi = inxhi; + iylo = inylo; + iyhi = inyhi; + + oxlo = outxlo; + oxhi = outxhi; + oylo = outylo; + oyhi = outyhi; +} + +/* ---------------------------------------------------------------------- + additional one-time setup common to both constructors + ---------------------------------------------------------------------- */ + +void Grid2d::initialize() +{ + // error check on size of grid stored by this proc + + bigint total = (bigint) (outxhi - outxlo + 1) * (outyhi - outylo + 1); + if (total > MAXSMALLINT) + error->one(FLERR, "Too many owned+ghost grid2d points"); + + // default = caller grid is allocated to ghost grid + // used when computing pack/unpack lists in indices() + // these values can be overridden using set_caller_grid() + + fullxlo = outxlo; + fullxhi = outxhi; + fullylo = outylo; + fullyhi = outyhi; + + // initialize data structs + + nswap = maxswap = 0; + swap = nullptr; + + nsend = nrecv = ncopy = 0; + send = nullptr; + recv = nullptr; + copy = nullptr; + requests = nullptr; + requests_remap = nullptr; + + xsplit = ysplit = zsplit = nullptr; + grid2proc = nullptr; + rcbinfo = nullptr; + + nsend_remap = nrecv_remap = self_remap = 0; + send_remap = nullptr; + recv_remap = nullptr; + + // store info about Comm decomposition needed for remap operation + // two Grid instances will exist for duration of remap + // each must know Comm decomp at time Grid instance was created + + extract_comm_info(); +} + +/* ---------------------------------------------------------------------- + partition a global regular grid into one brick-shaped sub-grid per proc + if grid point is inside my sub-domain I own it, + this includes sub-domain lo boundary but excludes hi boundary + ngrid = extent of global grid in a dimension + indices into the global grid range from 0 to Ngrid-1 in that dim + shift determines position of grid pt within grid cell + shift = 0.5 for cell center, 0.0 for lower-left corner + extra = 0 if grid exactly covers the simulation box + extra = 1 if grid extends beyond the +y boundary by yfactor + effectively maps proc partitions to the box-size subset of the grid + lo/hi = inclusive lo/hi bounds for brick of global grid cells I own + lo grid index = first grid pt >= fraclo*bound + hi grid index = last grid pt < frachi*bound + if proc owns no grid cells in a dim, then inlo > inhi + special case: 2 procs share boundary which a grid point is exactly on + 2 if test equalties insure a consistent decision as to which proc owns it +------------------------------------------------------------------------- */ + +void Grid2d::partition_grid(int ngrid, double fraclo, double frachi, + double shift, int extra, int &lo, int &hi) +{ + if (extra == 0) { + lo = static_cast (fraclo * ngrid); + while (lo+shift < fraclo*ngrid) lo++; + hi = static_cast (frachi * ngrid); + while (hi+shift >= frachi*ngrid) hi--; + } else { + lo = static_cast (fraclo * ngrid/yfactor); + while (lo+shift < fraclo*ngrid/yfactor) lo++; + hi = static_cast (frachi * ngrid/yfactor); + while (hi+shift >= frachi*ngrid/yfactor) hi--; + } +} + +/* ---------------------------------------------------------------------- + extend ghost grid cells in each direction beyond owned grid + indices into the global grid range from 0 to N-1 in each dim + ghost cell indices for periodic systems can be < 0 or >= N +------------------------------------------------------------------------- */ + +void Grid2d::ghost_grid() +{ + double *prd,*boxlo,*sublo,*subhi; + int triclinic = domain->triclinic; + + if (triclinic == 0) { + prd = domain->prd; + boxlo = domain->boxlo; + sublo = domain->sublo; + subhi = domain->subhi; + } else { + prd = domain->prd_lamda; + boxlo = domain->boxlo_lamda; + sublo = domain->sublo_lamda; + subhi = domain->subhi_lamda; + } + + // for triclinic, maxdist = different value in each orthogonal direction + + double dist[3] = {0.0,0.0,0.0}; + if (triclinic == 0) dist[0] = dist[1] = dist[2] = maxdist; + else MathExtra::tribbox(domain->h,maxdist,&dist[0]); + + // lo/hi = min/max index of global grid cells my owned atoms can be mapped to + // includes effects of maxdist and shift_atom settings + // lo/hi can be further extended by stencil_atom and stencil_grid settings + // all those settings are set by caller + // ghost cell layers needed in each dim/dir = max of two extension effects + // OFFSET allows generation of negative indices with static_cast + // out xyz lo/hi = index range of owned + ghost cells + // if yextra, ny and effective prd[1] are both larger, so dyinv is the same + + double dxinv = nx / prd[0]; + double dyinv = ny / prd[1]; + if (yextra) dyinv = ny / (prd[1] * yfactor); + + int lo, hi; + + lo = static_cast((sublo[0]-dist[0]-boxlo[0]) * dxinv + shift_atom_lo + OFFSET) - OFFSET; + hi = static_cast((subhi[0]+dist[0]-boxlo[0]) * dxinv + shift_atom_hi + OFFSET) - OFFSET; + outxlo = MIN(lo - stencil_atom_lo, inxlo - stencil_grid_lo); + outxhi = MAX(hi + stencil_atom_hi, inxhi + stencil_grid_hi); + + lo = static_cast((sublo[1]-dist[1]-boxlo[1]) * dyinv + shift_atom_lo + OFFSET) - OFFSET; + hi = static_cast((subhi[1]+dist[1]-boxlo[1]) * dyinv + shift_atom_hi + OFFSET) - OFFSET; + outylo = MIN(lo - stencil_atom_lo, inylo - stencil_grid_lo); + outyhi = MAX(hi + stencil_atom_hi, inyhi + stencil_grid_hi); + + // if yextra = 1: + // adjust grid boundaries for processors at +y end, + // to include added empty grid cells between periodically repeating slabs + // in this case: + // want grid data forward communicated from +y proc to -y proc, but not vice versa + // want grid data reverse communicated from -y proc to +y proc, but not vice versa + // this is accomplished by inyhi = outyhi on +y end (no ghost cells) + // also insure no other procs use ghost cells beyond +y limit + + if (yextra) { + if (layout != Comm::LAYOUT_TILED) { + if (comm->myloc[1] == comm->procgrid[1]-1) inyhi = outyhi = ny - 1; + } else { + if (comm->mysplit[1][1] == 1.0) inyhi = outyhi = ny - 1; + } + outyhi = MIN(outyhi,ny-1); + } + + // limit out xyz lo/hi indices to global grid for non-periodic dims + // if yextra = 1, treat y-dimension as if periodic + + int *periodicity = domain->periodicity; + + if (!periodicity[0]) { + outxlo = MAX(0,outxlo); + outxhi = MIN(nx-1,outxhi); + } + + if (!periodicity[1] && !yextra) { + outylo = MAX(0,outylo); + outyhi = MIN(ny-1,outyhi); + } +} + +/* ---------------------------------------------------------------------- + store copy of info from Comm class about processor partitioning + used when a remap is performed between two Grid instances, old and new +------------------------------------------------------------------------- */ + +void Grid2d::extract_comm_info() +{ + layout = comm->layout; + + // for non TILED layout: + // proc xyz lohi = my 4 neighbor procs in this MPI_Comm + // these proc IDs can be overridden by caller using set_proc_neighs() + // xyz split = copy of 1d vectors in Comm + // grid2proc = copy of 3d array in Comm + + if (layout != Comm::LAYOUT_TILED) { + procxlo = comm->procneigh[0][0]; + procxhi = comm->procneigh[0][1]; + procylo = comm->procneigh[1][0]; + procyhi = comm->procneigh[1][1]; + + xsplit = new double[comm->procgrid[0]+1]; + ysplit = new double[comm->procgrid[1]+1]; + memcpy(xsplit,comm->xsplit,(comm->procgrid[0]+1)*sizeof(double)); + memcpy(ysplit,comm->ysplit,(comm->procgrid[1]+1)*sizeof(double)); + + memory->create(grid2proc,comm->procgrid[0],comm->procgrid[1],comm->procgrid[2], + "grid3d:grid2proc"); + memcpy(&grid2proc[0][0][0],&comm->grid2proc[0][0][0], + comm->procgrid[0]*comm->procgrid[1]*comm->procgrid[2]*sizeof(int)); + } + + // for TILED layout: + // create RCB tree of grid partitioning info for grid decomp + // Comm provides dim info for this proc, stored as RCBinfo.dim + // dim is -1 for proc 0, but never accessed + // RCBinfo.cut = this proc's inlo in that dim + // Allgather creates the tree of dims and cuts + + if (layout == Comm::LAYOUT_TILED) { + rcbinfo = (RCBinfo *) + memory->smalloc(nprocs*sizeof(RCBinfo),"grid3d:rcbinfo"); + RCBinfo rcbone; + rcbone.dim = comm->rcbcutdim; + if (rcbone.dim <= 0) rcbone.cut = inxlo; + else if (rcbone.dim == 1) rcbone.cut = inylo; + MPI_Allgather(&rcbone,sizeof(RCBinfo),MPI_CHAR, + rcbinfo,sizeof(RCBinfo),MPI_CHAR,gridcomm); + } +} + +// ---------------------------------------------------------------------- +// setup of local owned/ghost grid comm +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + setup communication of owned/ghost grid cells + either for brick decomp or tiled decomp + return sizes of two buffers needed for communication + nbuf1 = largest pack or unpack in any Send or Recv or Copy + nbuf2 = larget of sum of all packs or unpacks in Send or Recv + for brick comm, nbuf1 = nbuf2 + for tiling comm, nbuf2 >= nbuf2 + nbuf1,nbuf2 are counts of grid cells + caller converts them to message sizes for grid data it stores +------------------------------------------------------------------------- */ + +void Grid2d::setup_comm(int &nbuf1, int &nbuf2) +{ + if (layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); + else setup_comm_tiled(nbuf1,nbuf2); +} + +/* ---------------------------------------------------------------------- + setup owned/ghost comm for brick comm + each proc has 4 neighbors + comm pattern = series of swaps with one of those 4 procs + can be multiple swaps with same proc if ghost extent is large + swap may not be symmetric if both procs do not need same layers of ghosts + all procs perform same # of swaps in a direction, even if some don't need it +------------------------------------------------------------------------- */ + +void Grid2d::setup_comm_brick(int &nbuf1, int &nbuf2) +{ + int nsent,sendfirst,sendlast,recvfirst,recvlast; + int sendplanes,recvplanes; + int notdoneme,notdone; + + // notify 4 neighbor procs how many ghost grid planes I need from them + // ghost xy lo = # of my lower grid planes that proc xy lo needs as its ghosts + // ghost xy hi = # of my upper grid planes that proc xy hi needs as its ghosts + // if this proc is its own neighbor across periodic bounary, value is from self + + int nplanes = inxlo - outxlo; + if (procxlo != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procxlo,0, + &ghostxhi,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE); + else ghostxhi = nplanes; + + nplanes = outxhi - inxhi; + if (procxhi != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procxhi,0, + &ghostxlo,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE); + else ghostxlo = nplanes; + + nplanes = inylo - outylo; + if (procylo != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procylo,0, + &ghostyhi,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE); + else ghostyhi = nplanes; + + nplanes = outyhi - inyhi; + if (procyhi != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procyhi,0, + &ghostylo,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE); + else ghostylo = nplanes; + + // setup swaps = exchange of grid data with one of 6 neighobr procs + // can be more than one in a direction if ghost region extends beyond neigh proc + // all procs have same swap count, but swapsize npack/nunpack can be empty + + nswap = 0; + + // send own grid pts to -x processor, recv ghost grid pts from +x processor + + nsent = 0; + sendfirst = inxlo; + sendlast = inxhi; + recvfirst = inxhi+1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procxlo; + swap[nswap].recvproc = procxhi; + sendplanes = MIN(sendlast-sendfirst+1,ghostxlo-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + sendfirst,sendfirst+sendplanes-1,inylo,inyhi); + + if (procxlo != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procxlo,0, + &recvplanes,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + recvfirst,recvfirst+recvplanes-1,inylo,inyhi); + + nsent += sendplanes; + sendfirst += sendplanes; + sendlast += recvplanes; + recvfirst += recvplanes; + nswap++; + + if (nsent < ghostxlo) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to +x processor, recv ghost grid pts from -x processor + + nsent = 0; + sendfirst = inxlo; + sendlast = inxhi; + recvlast = inxlo-1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procxhi; + swap[nswap].recvproc = procxlo; + sendplanes = MIN(sendlast-sendfirst+1,ghostxhi-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + sendlast-sendplanes+1,sendlast,inylo,inyhi); + + if (procxhi != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procxhi,0, + &recvplanes,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + recvlast-recvplanes+1,recvlast,inylo,inyhi); + + nsent += sendplanes; + sendfirst -= recvplanes; + sendlast -= sendplanes; + recvlast -= recvplanes; + nswap++; + + if (nsent < ghostxhi) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to -y processor, recv ghost grid pts from +y processor + + nsent = 0; + sendfirst = inylo; + sendlast = inyhi; + recvfirst = inyhi+1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procylo; + swap[nswap].recvproc = procyhi; + sendplanes = MIN(sendlast-sendfirst+1,ghostylo-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + outxlo,outxhi,sendfirst,sendfirst+sendplanes-1); + + if (procylo != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procylo,0, + &recvplanes,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + outxlo,outxhi,recvfirst,recvfirst+recvplanes-1); + + nsent += sendplanes; + sendfirst += sendplanes; + sendlast += recvplanes; + recvfirst += recvplanes; + nswap++; + + if (nsent < ghostylo) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to +y processor, recv ghost grid pts from -y processor + + nsent = 0; + sendfirst = inylo; + sendlast = inyhi; + recvlast = inylo-1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procyhi; + swap[nswap].recvproc = procylo; + sendplanes = MIN(sendlast-sendfirst+1,ghostyhi-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + outxlo,outxhi,sendlast-sendplanes+1,sendlast); + + if (procyhi != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procyhi,0, + &recvplanes,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + outxlo,outxhi,recvlast-recvplanes+1,recvlast); + + nsent += sendplanes; + sendfirst -= recvplanes; + sendlast -= sendplanes; + recvlast -= recvplanes; + nswap++; + + if (nsent < ghostyhi) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // ngrid = max of any forward/reverse pack/unpack grid points + + int ngrid = 0; + for (int i = 0; i < nswap; i++) { + ngrid = MAX(ngrid,swap[i].npack); + ngrid = MAX(ngrid,swap[i].nunpack); + } + + nbuf1 = nbuf2 = ngrid; +} + +/* ---------------------------------------------------------------------- + setup owned/ghost comm for tiled comm + each proc has arbitrary # of neighbors that overlap its ghost extent + identify which procs will send me ghost cells, and vice versa + may not be symmetric if both procs do not need same layers of ghosts + comm pattern = post recvs for all my ghosts, send my owned, wait on recvs + no exchanges by dimension, unlike CommTiled forward/reverse comm of particles +------------------------------------------------------------------------- */ + +void Grid2d::setup_comm_tiled(int &nbuf1, int &nbuf2) +{ + int i,m; + double xlo,xhi,ylo,yhi; + int ghostbox[4],pbc[2]; + + // find overlaps of my extended ghost box with all owned boxes + // accounts for ghost box overlapping periodic boundaries + // noverlap = # of overlaps, including self + // overlap = vector of overlap info using Overlap data struct + + ghostbox[0] = outxlo; + ghostbox[1] = outxhi; + ghostbox[2] = outylo; + ghostbox[3] = outyhi; + + pbc[0] = pbc[1] = 0; + + Overlap *overlap; + int noverlap = compute_overlap(1,ghostbox,pbc,overlap); + + // send each proc an overlap message + // content: me, index of my overlap, box that overlaps with its owned cells + // ncopy = # of overlaps with myself, across a periodic boundary + // skip copy to self when non-PBC + + int *proclist; + memory->create(proclist,noverlap,"grid2d:proclist"); + srequest = (Request *) + memory->smalloc(noverlap*sizeof(Request),"grid2d:srequest"); + + int nsend_request = 0; + ncopy = 0; + + for (m = 0; m < noverlap; m++) { + if (overlap[m].proc == me) { + if (overlap[m].pbc[0] == 0 && overlap[m].pbc[1] == 0) continue; + ncopy++; + } else { + proclist[nsend_request] = overlap[m].proc; + srequest[nsend_request].sender = me; + srequest[nsend_request].index = m; + for (i = 0; i < 4; i++) + srequest[nsend_request].box[i] = overlap[m].box[i]; + nsend_request++; + } + } + + auto irregular = new Irregular(lmp); + int nrecv_request = irregular->create_data(nsend_request,proclist,1); + auto rrequest = (Request *) memory->smalloc(nrecv_request*sizeof(Request),"grid2d:rrequest"); + irregular->exchange_data((char *) srequest,sizeof(Request),(char *) rrequest); + irregular->destroy_data(); + + // compute overlaps between received ghost boxes and my owned box + // overlap box used to setup my Send data struct and respond to requests + + send = (Send *) memory->smalloc(nrecv_request*sizeof(Send),"grid2d:send"); + sresponse = (Response *) memory->smalloc(nrecv_request*sizeof(Response),"grid2d:sresponse"); + memory->destroy(proclist); + memory->create(proclist,nrecv_request,"grid2d:proclist"); + + for (m = 0; m < nrecv_request; m++) { + send[m].proc = rrequest[m].sender; + xlo = MAX(rrequest[m].box[0],inxlo); + xhi = MIN(rrequest[m].box[1],inxhi); + ylo = MAX(rrequest[m].box[2],inylo); + yhi = MIN(rrequest[m].box[3],inyhi); + send[m].npack = indices(send[m].packlist,xlo,xhi,ylo,yhi); + + proclist[m] = rrequest[m].sender; + sresponse[m].index = rrequest[m].index; + sresponse[m].box[0] = xlo; + sresponse[m].box[1] = xhi; + sresponse[m].box[2] = ylo; + sresponse[m].box[3] = yhi; + } + + nsend = nrecv_request; + + // reply to each Request message with a Response message + // content: index for the overlap on requestor, overlap box on my owned grid + + int nsend_response = nrecv_request; + int nrecv_response = irregular->create_data(nsend_response,proclist,1); + auto rresponse = (Response *) memory->smalloc(nrecv_response*sizeof(Response),"grid2d:rresponse"); + irregular->exchange_data((char *) sresponse,sizeof(Response),(char *) rresponse); + irregular->destroy_data(); + delete irregular; + + // process received responses + // box used to setup my Recv data struct after unwrapping via PBC + // adjacent = 0 if any box of ghost cells does not adjoin my owned cells + + recv = (Recv *) memory->smalloc(nrecv_response*sizeof(Recv),"grid2d:recv"); + adjacent = 1; + + for (i = 0; i < nrecv_response; i++) { + m = rresponse[i].index; + recv[i].proc = overlap[m].proc; + xlo = rresponse[i].box[0] + overlap[m].pbc[0] * nx; + xhi = rresponse[i].box[1] + overlap[m].pbc[0] * nx; + ylo = rresponse[i].box[2] + overlap[m].pbc[1] * ny; + yhi = rresponse[i].box[3] + overlap[m].pbc[1] * ny; + recv[i].nunpack = indices(recv[i].unpacklist,xlo,xhi,ylo,yhi); + + if (xlo != inxhi+1 && xhi != inxlo-1 && + ylo != inyhi+1 && yhi != inylo-1) adjacent = 0; + } + + nrecv = nrecv_response; + + // create Copy data struct from overlaps with self + // skip copy to self when non-PBC + + copy = (Copy *) memory->smalloc(ncopy*sizeof(Copy),"grid2d:copy"); + + ncopy = 0; + for (m = 0; m < noverlap; m++) { + if (overlap[m].proc != me) continue; + if (overlap[m].pbc[0] == 0 && overlap[m].pbc[1] == 0) continue; + xlo = overlap[m].box[0]; + xhi = overlap[m].box[1]; + ylo = overlap[m].box[2]; + yhi = overlap[m].box[3]; + copy[ncopy].npack = indices(copy[ncopy].packlist,xlo,xhi,ylo,yhi); + xlo = overlap[m].box[0] + overlap[m].pbc[0] * nx; + xhi = overlap[m].box[1] + overlap[m].pbc[0] * nx; + ylo = overlap[m].box[2] + overlap[m].pbc[1] * ny; + yhi = overlap[m].box[3] + overlap[m].pbc[1] * ny; + copy[ncopy].nunpack = indices(copy[ncopy].unpacklist,xlo,xhi,ylo,yhi); + ncopy++; + } + + // set offsets for received data + + int offset = 0; + for (m = 0; m < nsend; m++) { + send[m].offset = offset; + offset += send[m].npack; + } + + offset = 0; + for (m = 0; m < nrecv; m++) { + recv[m].offset = offset; + offset += recv[m].nunpack; + } + + // length of MPI requests vector is max of nsend, nrecv + + int nrequest = MAX(nsend,nrecv); + requests = new MPI_Request[nrequest]; + + // clean-up + + clean_overlap(); + memory->destroy(proclist); + memory->sfree(srequest); + memory->sfree(rrequest); + memory->sfree(sresponse); + memory->sfree(rresponse); + + // nbuf1 = largest pack or unpack in any Send or Recv or Copy + // nbuf2 = larget of sum of all packs or unpacks in Send or Recv + + nbuf1 = 0; + + for (m = 0; m < ncopy; m++) { + nbuf1 = MAX(nbuf1,copy[m].npack); + nbuf1 = MAX(nbuf1,copy[m].nunpack); + } + + int nbufs = 0; + for (m = 0; m < nsend; m++) { + nbuf1 = MAX(nbuf1,send[m].npack); + nbufs += send[m].npack; + } + + int nbufr = 0; + for (m = 0; m < nrecv; m++) { + nbuf1 = MAX(nbuf1,recv[m].nunpack); + nbufr += recv[m].nunpack; + } + + nbuf2 = MAX(nbufs,nbufr); +} + +// ---------------------------------------------------------------------- +// query locality of forwrd/reverse grid comm +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + check if all procs only need ghost info from adjacent procs + return 1 if yes, 0 if no +------------------------------------------------------------------------- */ + +int Grid2d::ghost_adjacent() +{ + if (layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); + return ghost_adjacent_tiled(); +} + +/* ---------------------------------------------------------------------- + adjacent = 0 if a proc's ghost xy lohi values exceed its subdomain size + return 0 if adjacent=0 for any proc, else 1 +------------------------------------------------------------------------- */ + +int Grid2d::ghost_adjacent_brick() +{ + adjacent = 1; + if (ghostxlo > inxhi-inxlo+1) adjacent = 0; + if (ghostxhi > inxhi-inxlo+1) adjacent = 0; + if (ghostylo > inyhi-inylo+1) adjacent = 0; + if (ghostyhi > inyhi-inylo+1) adjacent = 0; + + int adjacent_all; + MPI_Allreduce(&adjacent,&adjacent_all,1,MPI_INT,MPI_MIN,gridcomm); + return adjacent_all; +} + +/* ---------------------------------------------------------------------- + adjacent = 0 if a proc's received ghosts were flagged + as non-adjacent in setup_tiled() + return 0 if adjacent=0 for any proc, else 1 +------------------------------------------------------------------------- */ + +int Grid2d::ghost_adjacent_tiled() +{ + int adjacent_all; + MPI_Allreduce(&adjacent,&adjacent_all,1,MPI_INT,MPI_MIN,gridcomm); + return adjacent_all; +} + +// ---------------------------------------------------------------------- +// forward/reverse comm of owned/ghost grid data via callbacks +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + forward comm of my owned cells to other's ghost cells +------------------------------------------------------------------------- */ + +void Grid2d::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + if (layout != Comm::LAYOUT_TILED) { + if (caller == KSPACE) + forward_comm_brick((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + forward_comm_brick((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + forward_comm_brick((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } else { + if (caller == KSPACE) + forward_comm_tiled((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + forward_comm_tiled((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + forward_comm_tiled((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } +} + +/* ---------------------------------------------------------------------- + forward comm for brick decomp via list of swaps with 6 neighbor procs +------------------------------------------------------------------------- */ + +template < class T > +void Grid2d:: +forward_comm_brick(T *ptr, int which, int nper, int /*nbyte*/, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + int m; + MPI_Request request; + + for (m = 0; m < nswap; m++) { + if (swap[m].sendproc == me) + ptr->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist); + else + ptr->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist); + + if (swap[m].sendproc != me) { + if (swap[m].nunpack) MPI_Irecv(buf2,nper*swap[m].nunpack,datatype, + swap[m].recvproc,0,gridcomm,&request); + if (swap[m].npack) MPI_Send(buf1,nper*swap[m].npack,datatype, + swap[m].sendproc,0,gridcomm); + if (swap[m].nunpack) MPI_Wait(&request,MPI_STATUS_IGNORE); + } + + ptr->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist); + } +} + +/* ---------------------------------------------------------------------- + forward comm for tiled decomp via Send/Recv lists of each neighbor proc +------------------------------------------------------------------------- */ + +template < class T > +void Grid2d:: +forward_comm_tiled(T *ptr, int which, int nper, int nbyte, + void *buf1, void *vbuf2, MPI_Datatype datatype) +{ + int i,m,offset; + + auto buf2 = (char *) vbuf2; + + // post all receives + + for (m = 0; m < nrecv; m++) { + offset = nper * recv[m].offset * nbyte; + MPI_Irecv((void *) &buf2[offset],nper*recv[m].nunpack,datatype, + recv[m].proc,0,gridcomm,&requests[m]); + } + + // perform all sends to other procs + + for (m = 0; m < nsend; m++) { + ptr->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist); + MPI_Send(buf1,nper*send[m].npack,datatype,send[m].proc,0,gridcomm); + } + + // perform all copies to self + + for (m = 0; m < ncopy; m++) { + ptr->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist); + ptr->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist); + } + + // unpack all received data + + for (i = 0; i < nrecv; i++) { + MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE); + offset = nper * recv[m].offset * nbyte; + ptr->unpack_forward_grid(which,(void *) &buf2[offset], + recv[m].nunpack,recv[m].unpacklist); + } +} + +/* ---------------------------------------------------------------------- + reverse comm of my ghost cells to sum to owner cells +------------------------------------------------------------------------- */ + +void Grid2d::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + if (layout != Comm::LAYOUT_TILED) { + if (caller == KSPACE) + reverse_comm_brick((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + reverse_comm_brick((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + reverse_comm_brick((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } else { + if (caller == KSPACE) + reverse_comm_tiled((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + reverse_comm_tiled((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + reverse_comm_tiled((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } +} + +/* ---------------------------------------------------------------------- + reverse comm for brick decomp via list of swaps with 6 neighbor procs +------------------------------------------------------------------------- */ + +template < class T > +void Grid2d:: +reverse_comm_brick(T *ptr, int which, int nper, int /*nbyte*/, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + int m; + MPI_Request request; + + for (m = nswap-1; m >= 0; m--) { + if (swap[m].recvproc == me) + ptr->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist); + else + ptr->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist); + + if (swap[m].recvproc != me) { + if (swap[m].npack) MPI_Irecv(buf2,nper*swap[m].npack,datatype, + swap[m].sendproc,0,gridcomm,&request); + if (swap[m].nunpack) MPI_Send(buf1,nper*swap[m].nunpack,datatype, + swap[m].recvproc,0,gridcomm); + if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE); + } + + ptr->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist); + } +} + +/* ---------------------------------------------------------------------- + reverse comm for tiled decomp via Send/Recv lists of each neighbor proc +------------------------------------------------------------------------- */ + +template < class T > +void Grid2d:: +reverse_comm_tiled(T *ptr, int which, int nper, int nbyte, + void *buf1, void *vbuf2, MPI_Datatype datatype) +{ + int i,m,offset; + + auto buf2 = (char *) vbuf2; + + // post all receives + + for (m = 0; m < nsend; m++) { + offset = nper * send[m].offset * nbyte; + MPI_Irecv((void *) &buf2[offset],nper*send[m].npack,datatype, + send[m].proc,0,gridcomm,&requests[m]); + } + + // perform all sends to other procs + + for (m = 0; m < nrecv; m++) { + ptr->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist); + MPI_Send(buf1,nper*recv[m].nunpack,datatype,recv[m].proc,0,gridcomm); + } + + // perform all copies to self + + for (m = 0; m < ncopy; m++) { + ptr->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist); + ptr->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist); + } + + // unpack all received data + + for (i = 0; i < nsend; i++) { + MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE); + offset = nper * send[m].offset * nbyte; + ptr->unpack_reverse_grid(which,(void *) &buf2[offset], + send[m].npack,send[m].packlist); + } +} + +// ---------------------------------------------------------------------- +// remap comm between 2 old/new grid decomposition of owned grid data +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + setup remap from old grid decomposition to this grid decomposition + return sizes of two buffers needed for communication + either for brick decomp or tiling decomp + nbuf1 = largest pack or unpack in any Send or Recv or Copy + nbuf2 = larget of sum of all packs or unpacks in Send or Recv + for brick comm, nbuf1 = nbuf2 + for tiled comm, nbuf2 >= nbuf2 + nbuf1,nbuf2 are just count of grid points + caller converts them to message size for grid data it stores +------------------------------------------------------------------------- */ + +void Grid2d::setup_remap(Grid2d *old, int &nremap_buf1, int &nremap_buf2) +{ + int m; + int pbc[2]; + int *box; + + // deallocated existing remap data structs + + deallocate_remap(); + + // set layout to current Comm layout + + layout = comm->layout; + + // overlaps of my old decomp owned box with all owned boxes in new decomp + // noverlap_old = # of overlaps, including self + // overlap_old = vector of overlap info in Overlap data struct + + int oldbox[4]; + old->get_bounds_owned(oldbox[0],oldbox[1],oldbox[2],oldbox[3]); + pbc[0] = pbc[1] = 0; + + Overlap *overlap_old; + int noverlap_old = compute_overlap(0,oldbox,pbc,overlap_old); + + // use overlap_old to construct send and copy lists + // skip overlaps that contain no grid cells + + self_remap = 0; + + nsend_remap = 0; + for (m = 0; m < noverlap_old; m++) { + box = overlap_old[m].box; + if (box[0] > box[1] || box[2] > box[3]) continue; + if (overlap_old[m].proc == me) self_remap =1; + else nsend_remap++; + } + + send_remap = new Send[nsend_remap]; + + nsend_remap = 0; + for (m = 0; m < noverlap_old; m++) { + box = overlap_old[m].box; + if (box[0] > box[1] || box[2] > box[3]) continue; + if (overlap_old[m].proc == me) { + copy_remap.npack = + old->indices(copy_remap.packlist,box[0],box[1],box[2],box[3]); + } else { + send_remap[nsend_remap].proc = overlap_old[m].proc; + send_remap[nsend_remap].npack = + old->indices(send_remap[nsend_remap].packlist, + box[0],box[1],box[2],box[3]); + nsend_remap++; + } + } + + // overlaps of my new decomp owned box with all owned boxes in old decomp + // noverlap_new = # of overlaps, including self + // overlap_new = vector of overlap info in Overlap data struct + + int newbox[4]; + get_bounds_owned(newbox[0],newbox[1],newbox[2],newbox[3]); + pbc[0] = pbc[1] = 0; + + Overlap *overlap_new; + int noverlap_new = old->compute_overlap(0,newbox,pbc,overlap_new); + + // use overlap_new to construct recv and copy lists + // skip overlaps that contain no grid cells + // set offsets for Recv data + + nrecv_remap = 0; + for (m = 0; m < noverlap_new; m++) { + box = overlap_new[m].box; + if (box[0] > box[1] || box[2] > box[3]) continue; + if (overlap_new[m].proc != me) nrecv_remap++; + } + + recv_remap = new Recv[nrecv_remap]; + + nrecv_remap = 0; + for (m = 0; m < noverlap_new; m++) { + box = overlap_new[m].box; + if (box[0] > box[1] || box[2] > box[3]) continue; + if (overlap_new[m].proc == me) { + copy_remap.nunpack = + indices(copy_remap.unpacklist,box[0],box[1],box[2],box[3]); + } else { + recv_remap[nrecv_remap].proc = overlap_new[m].proc; + recv_remap[nrecv_remap].nunpack = + indices(recv_remap[nrecv_remap].unpacklist, + box[0],box[1],box[2],box[3]); + nrecv_remap++; + } + } + + // set offsets for received data + + int offset = 0; + for (m = 0; m < nrecv_remap; m++) { + recv_remap[m].offset = offset; + offset += recv_remap[m].nunpack; + } + + // length of MPI requests vector = nrecv_remap + + delete [] requests_remap; + requests_remap = new MPI_Request[nrecv_remap]; + + // clean-up + + clean_overlap(); + old->clean_overlap(); + + // nremap_buf1 = largest pack or unpack in any Send or Recv or Copy + // nremap_buf2 = sum of all unpacks in Recv + + nremap_buf1 = 0; + + if (self_remap) { + nremap_buf1 = MAX(nremap_buf1,copy_remap.npack); + nremap_buf1 = MAX(nremap_buf1,copy_remap.nunpack); + } + + for (m = 0; m < nsend_remap; m++) + nremap_buf1 = MAX(nremap_buf1,send_remap[m].npack); + + nremap_buf2 = 0; + for (m = 0; m < nrecv_remap; m++) { + nremap_buf1 = MAX(nremap_buf1,recv_remap[m].nunpack); + nremap_buf2 += recv_remap[m].nunpack; + } +} + +/* ---------------------------------------------------------------------- + perform remap from old grid decomposition to this grid decomposition + pack/unpack operations are performed by caller via callbacks +------------------------------------------------------------------------- */ + +void Grid2d::remap(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + if (caller == FIX) remap_style((Fix *) ptr,which,nper,nbyte,buf1,buf2,datatype); +} + +/* ------------------------------------------------------------------------- */ + +template < class T > +void Grid2d::remap_style(T *ptr, int which, int nper, int nbyte, + void *buf1, void *vbuf2, MPI_Datatype datatype) +{ + int i,m,offset; + + auto buf2 = (char *) vbuf2; + + // post all receives + + for (m = 0; m < nrecv_remap; m++) { + offset = nper * recv_remap[m].offset * nbyte; + MPI_Irecv((void *) &buf2[offset],nper*recv_remap[m].nunpack,datatype, + recv_remap[m].proc,0,gridcomm,&requests_remap[m]); + } + + // perform all sends to other procs + + for (m = 0; m < nsend_remap; m++) { + ptr->pack_remap_grid(which,buf1,send_remap[m].npack,send_remap[m].packlist); + MPI_Send(buf1,nper*send_remap[m].npack,datatype,send_remap[m].proc,0,gridcomm); + } + + // perform remap to self if defined + + if (self_remap) { + ptr->pack_remap_grid(which,buf1,copy_remap.npack,copy_remap.packlist); + ptr->unpack_remap_grid(which,buf1,copy_remap.nunpack,copy_remap.unpacklist); + } + + // unpack all received data + + for (i = 0; i < nrecv_remap; i++) { + MPI_Waitany(nrecv_remap,requests_remap,&m,MPI_STATUS_IGNORE); + offset = nper * recv_remap[m].offset * nbyte; + ptr->unpack_remap_grid(which,(void *) &buf2[offset], + recv_remap[m].nunpack,recv_remap[m].unpacklist); + } +} + +// ---------------------------------------------------------------------- +// grid I/O methods +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + read grid values from a file +------------------------------------------------------------------------- */ + +void Grid2d::read_file(int caller, void *ptr, FILE *fp, int nchunk, int maxline) +{ + if (caller == FIX) + read_file_style((Fix *) ptr,fp,nchunk,maxline); +} + +/* ---------------------------------------------------------------------- + proc 0 reads one chunk of lines at a time from file + broadcast chunk buffer to other procs + call back to caller so it can process the chunk of lines + caller returns count of grid-value lines in chunk +------------------------------------------------------------------------- */ + +template < class T > +void Grid2d::read_file_style(T *ptr, FILE *fp, int nchunk, int maxline) +{ + auto buffer = new char[nchunk * maxline]; + bigint ntotal = (bigint) nx * ny; + bigint nread = 0; + + while (nread < ntotal) { + int mychunk = MIN(ntotal - nread, nchunk); + int eof = utils::read_lines_from_file(fp, mychunk, maxline, buffer, me, world); + if (eof) error->all(FLERR, "Unexpected end of grid data file"); + + nread += ptr->unpack_read_grid(nchunk,buffer); + } + + delete [] buffer; +} + +/* ---------------------------------------------------------------------- + write grid values to a file +------------------------------------------------------------------------- */ + +void Grid2d::write_file(int caller, void *ptr, int which, + int nper, int nbyte, MPI_Datatype datatype) +{ + if (caller == FIX) + write_file_style((Fix *) ptr, which, nper, nbyte, datatype); +} + +/* ---------------------------------------------------------------------- + proc 0 reads one chunk of lines at a time from file + broadcast chunk buffer to other procs + call back to caller so it can process the chunk of lines + caller returns count of grid-value lines in chunk +------------------------------------------------------------------------- */ + +template < class T > +void Grid2d::write_file_style(T *ptr, int which, + int nper, int nbyte, MPI_Datatype datatype) +{ + // maxsize = max size of grid data owned by any proc + + int mysize = (inxhi-inxlo+1) * (inyhi-inylo+1); + mysize *= nper; + int maxsize; + MPI_Allreduce(&mysize,&maxsize,1,MPI_INT,MPI_MAX,world); + + // pack my grid data via callback to caller + + char *onebuf; + if (me == 0) memory->create(onebuf,maxsize*nbyte,"grid3d:onebuf"); + else memory->create(onebuf,mysize*nbyte,"grid3d:onebuf"); + ptr->pack_write_grid(which,onebuf); + + // ping each proc for its grid data + // call back to caller with each proc's grid data + + int tmp; + int bounds[4]; + + if (me == 0) { + MPI_Status status; + MPI_Request request; + + for (int iproc = 0; iproc < nprocs; iproc++) { + if (iproc) { + MPI_Irecv(onebuf,maxsize,datatype,iproc,0,world,&request); + MPI_Send(&tmp,0,MPI_INT,iproc,0,world); + MPI_Wait(&request,&status); + MPI_Recv(bounds,4,MPI_INT,iproc,0,world,&status); + } else { + bounds[0] = inxlo; + bounds[1] = inxhi; + bounds[2] = inylo; + bounds[3] = inyhi; + } + + ptr->unpack_write_grid(which,onebuf,bounds); + } + + } else { + MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE); + MPI_Rsend(onebuf,mysize,datatype,0,0,world); + bounds[0] = inxlo; + bounds[1] = inxhi; + bounds[2] = inylo; + bounds[3] = inyhi; + MPI_Send(bounds,4,MPI_INT,0,0,world); + } + + // clean up + + memory->destroy(onebuf); +} + +// ---------------------------------------------------------------------- +// overlap methods for brick and tiled RCB decompositions +// overlap = overlap of owned or owned+ghost box with all boxes of a decomposition +// for owned/ghost grid comm, called only by tiled decomposition +// brick decomp uses one or more comm passes with neigh procs +// like forward/reverse comm for atoms +// for remap, called by both brick and tiled decompositions +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + compute list of overlaps between box and the owned grid boxes of all procs + ghostflag = 1 if box includes ghost grid pts, called by setup_tiled() + ghostflag = 0 if box has no ghost grid pts, called by setup_remap() + layout != LAYOUT_TILED is only invoked by setup_remap() + for brick decomp of Grid, done using xyz split + grid2proc copied from Comm + for tiled decomp of Grid, done via recursive box drop on RCB tree + box = 4 integers = (xlo,xhi,ylo,yhi) + box can be owned cells or owned + ghost cells + pbc = flags for grid periodicity in each dim + if box includes ghost cells, it can overlap PBCs (only for setup_tiled) + each lo/hi value may extend beyond 0 to N-1 into another periodic image + return # of overlaps including with self, caller handles self overlaps as needed + return list of overlaps + for setup_tiled() this is what box_drop() computes + entire box for each overlap + caller will determine extent of overlap using PBC info + for setup_remap(), return extent of overlap (no PBC info involved) + use proc_box_uniform() or tiled() and MAX/MIN to determine this +------------------------------------------------------------------------- */ + +int Grid2d::compute_overlap(int ghostflag, int *box, int *pbc, Overlap *&overlap) +{ + int obox[4]; + + memory->create(overlap_procs,nprocs,"grid2d:overlap_procs"); + noverlap_list = maxoverlap_list = 0; + overlap_list = nullptr; + + // skip overlap check if box contains no grid cells + + if (box[0] > box[1] || box[2] > box[3]) { + overlap = overlap_list; + return noverlap_list; + } + + // test obox against appropriate layout + + if (layout != Comm::LAYOUT_TILED) { + + // find comm->procgrid indices in each dim for box bounds + + int iproclo = proc_index_uniform(box[0],nx,shift_grid,0,xsplit); + int iprochi = proc_index_uniform(box[1],nx,shift_grid,0,xsplit); + int jproclo = proc_index_uniform(box[2],ny,shift_grid,1,ysplit); + int jprochi = proc_index_uniform(box[3],ny,shift_grid,1,ysplit); + + // compute extent of overlap of box with with each proc's obox + + for (int j = jproclo; j <= jprochi; j++) + for (int i = iproclo; i <= iprochi; i++) { + partition_grid(nx,xsplit[i],xsplit[i+1],shift_grid,0,obox[0],obox[1]); + partition_grid(ny,ysplit[j],ysplit[j+1],shift_grid,yextra,obox[2],obox[3]); + + if (noverlap_list == maxoverlap_list) grow_overlap(); + overlap_list[noverlap_list].proc = grid2proc[i][j][0]; + overlap_list[noverlap_list].box[0] = MAX(box[0],obox[0]); + overlap_list[noverlap_list].box[1] = MIN(box[1],obox[1]); + overlap_list[noverlap_list].box[2] = MAX(box[2],obox[2]); + overlap_list[noverlap_list].box[3] = MIN(box[3],obox[3]); + noverlap_list++; + } + + } else { + box_drop(box,pbc); + + // compute extent of overlap of box with with each proc's obox + + if (ghostflag == 0) { + for (int m = 0; m < noverlap_list; m++) { + obox[0] = 0; + obox[1] = nx-1; + obox[2] = 0; + obox[3] = ny-1; + + partition_tiled(overlap_list[m].proc,0,nprocs-1,obox); + + overlap_list[m].box[0] = MAX(box[0],obox[0]); + overlap_list[m].box[1] = MIN(box[1],obox[1]); + overlap_list[m].box[2] = MAX(box[2],obox[2]); + overlap_list[m].box[3] = MIN(box[3],obox[3]); + } + } + } + + overlap = overlap_list; + return noverlap_list; +} + +/* ---------------------------------------------------------------------- + deallocate data created by recursive overlap computation +------------------------------------------------------------------------- */ + +void Grid2d::clean_overlap() +{ + memory->destroy(overlap_procs); + memory->sfree(overlap_list); +} + +/* ---------------------------------------------------------------------- + recursively split a box until it doesn't overlap any periodic boundaries + box = 4 integers = (xlo,xhi,ylo,yhi) + each lo/hi value may extend beyonw 0 to N-1 into another periodic image + pbc = flags in each dim of which periodic image the caller box was in + when a box straddles a periodic bounadry, split it in two + when a box does not straddle, drop it down RCB tree + add all the procs it overlaps with to Overlap list +------------------------------------------------------------------------- */ + +void Grid2d::box_drop(int *box, int *pbc) +{ + int i,m; + + // newbox12 and newpbc are initially copies of caller box and pbc + + int newbox1[4],newbox2[4],newpbc[2]; + + for (i = 0; i < 4; i++) newbox1[i] = newbox2[i] = box[i]; + for (i = 0; i < 2; i++) newpbc[i] = pbc[i]; + + // 4 if tests to see if box needs to be split across a periodic boundary + // newbox1 and 2 = new split boxes, newpbc increments current pbc + // final else is no split + + int splitflag = 1; + + if (box[0] < 0) { + newbox1[0] = 0; + newbox2[0] = box[0] + nx; + newbox2[1] = nx - 1; + newpbc[0]--; + } else if (box[1] >= nx) { + newbox1[1] = nx - 1; + newbox2[0] = 0; + newbox2[1] = box[1] - nx; + newpbc[0]++; + } else if (box[2] < 0) { + newbox1[2] = 0; + newbox2[2] = box[2] + ny; + newbox2[3] = ny - 1; + newpbc[1]--; + } else if (box[3] >= ny) { + newbox1[3] = ny - 1; + newbox2[2] = 0; + newbox2[3] = box[3] - ny; + newpbc[1]++; + + // box is not split, drop on RCB tree + // returns np = # of procs it overlaps, including self + // returns proc_overlap = list of proc IDs it overlaps + // add each overlap to overlap list + + } else { + splitflag = 0; + int np = 0; + box_drop_grid(box,0,nprocs-1,np,overlap_procs); + for (m = 0; m < np; m++) { + if (noverlap_list == maxoverlap_list) grow_overlap(); + overlap_list[noverlap_list].proc = overlap_procs[m]; + for (i = 0; i < 4; i++) overlap_list[noverlap_list].box[i] = box[i]; + for (i = 0; i < 2; i++) overlap_list[noverlap_list].pbc[i] = pbc[i]; + noverlap_list++; + } + } + + // recurse with 2 split boxes + + if (splitflag) { + box_drop(newbox1,pbc); + box_drop(newbox2,newpbc); + } +} + +/* ---------------------------------------------------------------------- + recursively drop a box down the RCB tree to find all procs it overlaps with + box = 4 integers = (xlo,xhi,ylo,yhi) + each lo/hi value ranges from 0 to N-1 in a dim, N = grid size in that dim + box is guaranteed to be wholly within the global domain + return Np = # of procs, plist = proc IDs +------------------------------------------------------------------------- */ + +void Grid2d::box_drop_grid(int *box, int proclower, int procupper, + int &np, int *plist) +{ + // end recursion when partition is a single proc + // add proclower to plist + + if (proclower == procupper) { + plist[np++] = proclower; + return; + } + + // drop box on each side of cut it extends beyond + // use < and >= criteria so does not include a box it only touches + // procmid = 1st processor in upper half of partition + // = location in tree that stores this cut + // cut = index of first grid cell in upper partition + // dim = 0,1,2 dimension of cut + + int procmid = proclower + (procupper - proclower) / 2 + 1; + int dim = rcbinfo[procmid].dim; + int cut = rcbinfo[procmid].cut; + + if (box[2*dim] < cut) box_drop_grid(box,proclower,procmid-1,np,plist); + if (box[2*dim+1] >= cut) box_drop_grid(box,procmid,procupper,np,plist); +} + +// ---------------------------------------------------------------------- +// miscellaneous methods +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + grow list of swaps by DELTA +------------------------------------------------------------------------- */ + +void Grid2d::grow_swap() +{ + maxswap += DELTA; + swap = (Swap *) memory->srealloc(swap,maxswap*sizeof(Swap),"grid2d:swap"); +} + +/* ---------------------------------------------------------------------- + grow list of overlaps by DELTA +------------------------------------------------------------------------- */ + +void Grid2d::grow_overlap() +{ + maxoverlap_list += DELTA; + overlap_list = (Overlap *) + memory->srealloc(overlap_list,maxoverlap_list*sizeof(Overlap),"grid2d:overlap"); +} + +/* ---------------------------------------------------------------------- + deallocate remap data structs +------------------------------------------------------------------------- */ + +void Grid2d::deallocate_remap() +{ + for (int i = 0; i < nsend_remap; i++) + memory->destroy(send_remap[i].packlist); + delete [] send_remap; + + for (int i = 0; i < nrecv_remap; i++) + memory->destroy(recv_remap[i].unpacklist); + delete [] recv_remap; + + if (self_remap) { + memory->destroy(copy_remap.packlist); + memory->destroy(copy_remap.unpacklist); + } +} + +/* ---------------------------------------------------------------------- + create 1d list of offsets into 2d array section (xlo:xhi,ylo:yhi) + assume caller's 2d array is allocated as + (fullxlo:fullxhi,fullylo:fullyhi) +------------------------------------------------------------------------- */ + +int Grid2d::indices(int *&list, int xlo, int xhi, int ylo, int yhi) +{ + int nmax = (xhi-xlo+1) * (yhi-ylo+1); + memory->create(list,nmax,"grid2d:indices"); + if (nmax == 0) return 0; + + int nx = (fullxhi-fullxlo+1); + + int n = 0; + int ix,iy; + for (iy = ylo; iy <= yhi; iy++) + for (ix = xlo; ix <= xhi; ix++) + list[n++] = (iy-fullylo)*nx + (ix-fullxlo); + + return nmax; +} + +/* ---------------------------------------------------------------------- + find the comm->procgrid index = which proc owns the igrid index + igrid = grid index (0 to N-1) in dim + n = # of grid points in dim + shift determines position of grid pt within grid cell + shift = 0.5 for cell center, 0.0 for lower-left corner + dim = which dimension (0,1) + split = comm->x/y/z split for fractional bounds of each proc domain +------------------------------------------------------------------------- */ + +int Grid2d::proc_index_uniform(int igrid, int n, double shift, int dim, double *split) +{ + int lo,hi; + double fraclo,frachi; + + // loop over # of procs in this dime + // compute the grid bounds for that proc + // if igrid falls within those bounds, return m = proc index + // same logic as in partition_grid() + + int m; + for (m = 0; m < comm->procgrid[dim]; m++) { + fraclo = split[m]; + frachi = split[m+1]; + + lo = static_cast (fraclo * n); + while (lo+shift < fraclo*n) lo++; + hi = static_cast (frachi * n); + if (hi+shift >= frachi*n) hi--; + + if (igrid >= lo && igrid <= hi) break; + } + + return m; +} + +/* ---------------------------------------------------------------------- + compute the grid box owned by proc within tiled decomposition + performed recursively until proclower = procupper = proc + return box = lo/hi bounds of proc's box in 2 dims +------------------------------------------------------------------------- */ + +void Grid2d::partition_tiled(int proc, int proclower, int procupper, int *box) +{ + // end recursion when partition is a single proc + + if (proclower == procupper) return; + + // split processor partition + // procmid = 1st processor in upper half of partition + // = location in tree that stores this cut + // cut = index of first grid cell in upper partition + // dim = 0,1 dimension of cut + + int procmid = proclower + (procupper - proclower) / 2 + 1; + int dim = rcbinfo[procmid].dim; + int cut = rcbinfo[procmid].cut; + + // adjust box to reflect which half of partition the proc is in + + if (proc < procmid) { + box[2*dim+1] = cut-1; + partition_tiled(proc,proclower,procmid-1,box); + } else { + box[2*dim] = cut; + partition_tiled(proc,procmid,procupper,box); + } +} diff --git a/src/grid2d.h b/src/grid2d.h new file mode 100644 index 0000000000..bb1bfb25e1 --- /dev/null +++ b/src/grid2d.h @@ -0,0 +1,266 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_GRID2D_H +#define LMP_GRID2D_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class Grid2d : protected Pointers { + public: + enum { KSPACE = 0, PAIR = 1, FIX = 2 }; // calling classes + + Grid2d(class LAMMPS *, MPI_Comm, int, int); + Grid2d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int); + ~Grid2d() override; + + void set_distance(double); + void set_stencil_grid(int, int); + void set_stencil_atom(int, int); + void set_shift_grid(double); + void set_shift_atom(double, double); + void set_yfactor(double); + void set_caller_grid(int, int, int, int); + void set_proc_neighs(int, int, int, int); + + int identical(Grid2d *); + void get_size(int &, int &); + void get_bounds_owned(int &, int &, int &, int &); + void get_bounds_ghost(int &, int &, int &, int &); + + void setup_grid(int &, int &, int &, int &, int &, int &, int &, int &); + + void setup_comm(int &, int &); + int ghost_adjacent(); + void forward_comm(int, void *, int, int, int, void *, void *, MPI_Datatype); + void reverse_comm(int, void *, int, int, int, void *, void *, MPI_Datatype); + + void setup_remap(Grid2d *, int &, int &); + void remap(int, void *, int, int, int, void *, void *, MPI_Datatype); + + void read_file(int, void *, FILE *, int, int); + void write_file(int, void *, int, int, int, MPI_Datatype); + +protected: + int me, nprocs; + int layout; // not TILED or TILED, same as Comm class + MPI_Comm gridcomm; // communicator for this class + // usually world, but MSM calls with subset + + // inputs from caller via constructor + + int nx, ny; // size of global grid in both dims + double maxdist; // distance owned atoms can move outside subdomain + int stencil_atom_lo,stencil_atom_hi; // grid cells accessed beyond atom's cell + int stencil_grid_lo,stencil_grid_hi; // grid cells accessed beyond owned cell + double shift_grid; // location of grid point within grid cell + // only affects which proc owns grid cell + double shift_atom_lo,shift_atom_hi;; // max shift applied to atoms + // when mapped to grid cell by caller + // can be different in lo/hi directions + // only affects extent of ghost cells + int yextra; // 1 if extra grid cells in Y, 0 if not + double yfactor; // multiplier on extent of grid in Y direction + + // extent of my owned and ghost cells + + int inxlo, inxhi; // inclusive extent of my grid chunk, 0 <= in <= N-1 + int inylo, inyhi; + int outxlo, outxhi; // inclusive extent of my grid chunk plus + int outylo, outyhi; // ghost cells in all 4 directions + // lo indices can be < 0, hi indices can be >= N + int fullxlo, fullxhi; // extent of grid chunk that caller stores + int fullylo, fullyhi; // can be same as out indices or larger + + // ------------------------------------------- + // internal variables for BRICK layout + // ------------------------------------------- + + int procxlo, procxhi; // 4 neighbor procs that adjoin me + int procylo, procyhi; // not used for comm_style = tiled + + int ghostxlo, ghostxhi; // # of my owned grid planes needed + int ghostylo, ghostyhi; // by neighobr procs in each dir as their ghost planes + + // swap = exchange of owned and ghost grid cells between 2 procs, including self + + struct Swap { + int sendproc; // proc to send to for forward comm + int recvproc; // proc to recv from for forward comm + int npack; // # of datums to pack + int nunpack; // # of datums to unpack + int *packlist; // 3d array offsets to pack + int *unpacklist; // 3d array offsets to unpack + }; + + int nswap, maxswap; + Swap *swap; + + // ------------------------------------------- + // internal variables for TILED layout + // ------------------------------------------- + + MPI_Request *requests; // length of max messages this proc receives + + // request = sent to each proc whose owned cells overlap my ghost cells + + struct Request { + int sender; // sending proc + int index; // index of overlap on sender + int box[4]; // box that overlaps receiver's owned cells + // wholly contained within global grid + }; + + Request *srequest, *rrequest; + + // response = reply from each proc whose owned cells overlap my ghost cells + + struct Response { + int index; // index of my overlap for the initial request + int box[4]; // box that overlaps responder's owned cells + // wholly contained within global grid + // has to unwrapped by PBC to map to my ghost cells + }; + + Response *sresponse, *rresponse; + + // send = proc to send a subset of my owned cells to, for forward comm + // for reverse comm, proc I receive ghost overlaps with my owned cells from + // offset used in reverse comm to recv a message in middle of a large buffer + + struct Send { + int proc; + int npack; + int *packlist; + int offset; + }; + + // recv = proc to recv a subset of my ghost cells from, for forward comm + // for reverse comm, proc I send a subset of my ghost cells to + // offset used in forward comm to recv a message in middle of a large buffer + + struct Recv { + int proc; + int nunpack; + int *unpacklist; + int offset; + }; + + int adjacent; // 0 on a proc who receives ghosts from a non-neighbor proc + + // copy = subset of my owned cells to copy into subset of my ghost cells + // that describes forward comm, for reverse comm it is the opposite + + struct Copy { + int npack; + int nunpack; + int *packlist; + int *unpacklist; + }; + + int nsend, nrecv, ncopy; + Send *send; + Recv *recv; + Copy *copy; + + // ------------------------------------------- + // internal variables for REMAP operation + // ------------------------------------------- + + MPI_Request *requests_remap; // length of max messages this proc receives + + int nsend_remap, nrecv_remap, self_remap; + Send *send_remap; + Recv *recv_remap; + Copy copy_remap; + + // ------------------------------------------- + // internal variables for OVERLAP operation + // ------------------------------------------- + + int *overlap_procs; // length of Nprocs in communicator + + // BRICK decomposition + + double *xsplit,*ysplit,*zsplit; + int ***grid2proc; + + // TILED decomposition + + // RCB tree of cut info + // each proc contributes one value, except proc 0 + + struct RCBinfo { + int dim; // 0,1 = which dim the cut is in + int cut; // grid index of lowest cell in upper half of cut + }; + + RCBinfo *rcbinfo; + + // overlap = a proc whose owned cells overlap with my owned or ghost box + // includes overlaps across periodic boundaries, can also be self + + struct Overlap { + int proc; // proc whose cells overlap my cells + int box[4]; // box of my cells which overlap proc's cells + // this box is wholly contained within global grid + int pbc[2]; // PBC offsets to convert my box to a portion of my ghost box + // my ghost box may extend beyond global grid + }; + + int noverlap_list, maxoverlap_list; + Overlap *overlap_list; + + // ------------------------------------------- + // internal methods + // ------------------------------------------- + + void initialize(); + void partition_grid(int, double, double, double, int, int &, int &); + void ghost_grid(); + void extract_comm_info(); + + void setup_comm_brick(int &, int &); + void setup_comm_tiled(int &, int &); + int ghost_adjacent_brick(); + int ghost_adjacent_tiled(); + + template void forward_comm_brick(T *, int, int, int, void *, void *, MPI_Datatype); + template void forward_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype); + template void reverse_comm_brick(T *, int, int, int, void *, void *, MPI_Datatype); + template void reverse_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype); + + template void remap_style(T *, int, int, int, void *, void *, MPI_Datatype); + + template void read_file_style(T *, FILE *, int, int); + template void write_file_style(T *, int, int, int, MPI_Datatype); + + int compute_overlap(int, int *, int *, Overlap *&); + void clean_overlap(); + void box_drop(int *, int *); + void box_drop_grid(int *, int, int, int &, int *); + + void grow_swap(); + void grow_overlap(); + void deallocate_remap(); + + int indices(int *&, int, int, int, int); + int proc_index_uniform(int, int, double, int, double *); + void partition_tiled(int, int, int, int *); +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/grid3d.cpp b/src/grid3d.cpp new file mode 100644 index 0000000000..fe0ec5e481 --- /dev/null +++ b/src/grid3d.cpp @@ -0,0 +1,2152 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "grid3d.h" + +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "irregular.h" +#include "pair.h" +#include "kspace.h" +#include "fix.h" +#include "math_extra.h" +#include "memory.h" + +using namespace LAMMPS_NS; + +#define DELTA 16 + +static constexpr int OFFSET = 16384; + +/* ---------------------------------------------------------------------- + NOTES: + if o indices for ghosts are < 0 or hi indices are >= N, + then grid is treated as periodic in that dimension, + comm is done across the periodic boundaries + tiled implementations only work for RCB, not general tilings + b/c RCB tree is used to find neighboring tiles +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + constructor to create a 3d distributed grid + Grid3d assigns owned/ghost cells to each proc via setup_grid() + it MUST be called after constructor + gcomm = caller's communicator + gnx,gny,gnz = global grid size +------------------------------------------------------------------------- */ + +Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz) : + Pointers(lmp) +{ + gridcomm = gcomm; + MPI_Comm_rank(gridcomm,&me); + MPI_Comm_size(gridcomm,&nprocs); + + nx = gnx; + ny = gny; + nz = gnz; + + // default settings, can be overridden by set() methods + // these affect assignment of owned and ghost cells + + maxdist = 0.0; + stencil_grid_lo = stencil_grid_hi = 0; + stencil_atom_lo = stencil_atom_hi = 0; + shift_grid = 0.5; + shift_atom_lo = shift_atom_hi = 0.0; + zextra = 0; + zfactor = 1.0; +} + +/* ---------------------------------------------------------------------- + alternate constructor to create a 3d distributed grid + caller assigns owned/ghost cells to each proc + setup_grid() must NOT be called + used by MSM and PPPM/Electrode b/c their definition of ghost cells is complex + gcomm = caller's communicator + gnx,gny,gnz = global grid size + i xyz lo/hi = extent of owned grid cells on this proc + o xyz lo/hi = extent of owned+ghost grid cells on this proc + owned and ghost indices are inclusive + owned indices range from 0 to N-1 + ghost indices can extend < 0 or >= N +------------------------------------------------------------------------- */ + +Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz, + int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, + int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi) : + Pointers(lmp) +{ + gridcomm = gcomm; + MPI_Comm_rank(gridcomm,&me); + MPI_Comm_size(gridcomm,&nprocs); + + nx = gnx; + ny = gny; + nz = gnz; + + // store owned/ghost indices provided by caller + + inxlo = ixlo; + inxhi = ixhi; + inylo = iylo; + inyhi = iyhi; + inzlo = izlo; + inzhi = izhi; + + outxlo = oxlo; + outxhi = oxhi; + outylo = oylo; + outyhi = oyhi; + outzlo = ozlo; + outzhi = ozhi; + + // additional intialization + // other constructor invokes this from setup_grid() + + initialize(); +} + +/* ---------------------------------------------------------------------- */ + +Grid3d::~Grid3d() +{ + // brick comm data structs + + for (int i = 0; i < nswap; i++) { + memory->destroy(swap[i].packlist); + memory->destroy(swap[i].unpacklist); + } + memory->sfree(swap); + + delete [] xsplit; + delete [] ysplit; + delete [] zsplit; + memory->destroy(grid2proc); + + // tiled comm data structs + + for (int i = 0; i < nsend; i++) + memory->destroy(send[i].packlist); + memory->sfree(send); + + for (int i = 0; i < nrecv; i++) + memory->destroy(recv[i].unpacklist); + memory->sfree(recv); + + for (int i = 0; i < ncopy; i++) { + memory->destroy(copy[i].packlist); + memory->destroy(copy[i].unpacklist); + } + memory->sfree(copy); + + delete [] requests; + delete [] requests_remap; + + memory->sfree(rcbinfo); + + // remap data structs + + deallocate_remap(); +} + +// ---------------------------------------------------------------------- +// set Grid parameters +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + maxdist = max distance outside proc subdomain a particle can be + used to determine extent of ghost cells +------------------------------------------------------------------------- */ + +void Grid3d::set_distance(double distance) +{ + maxdist = distance; +} + +/* ---------------------------------------------------------------------- + # of grid cells beyond an owned grid cell that caller accesses + used by FixTTMGrid for a finite different stencil + can be different in lo vs hi direction +------------------------------------------------------------------------- */ + +void Grid3d::set_stencil_grid(int lo, int hi) +{ + stencil_grid_lo = lo; + stencil_grid_hi = hi; +} + +/* ---------------------------------------------------------------------- + # of grid cells beyond a particle's grid cell that caller accesses + used by PPPM for smearing a point charge to the grid + can be different in lo vs hi direction +------------------------------------------------------------------------- */ + +void Grid3d::set_stencil_atom(int lo, int hi) +{ + stencil_atom_lo = lo; + stencil_atom_hi = hi; +} + +/* ---------------------------------------------------------------------- + shift_grid = offset within grid cell of position of grid point + 0.5 = cell center (default), 0.0 = lower-left corner of cell + used to decide which proc owns a grid cell (grid pt within subdomain) +------------------------------------------------------------------------- */ + +void Grid3d::set_shift_grid(double shift) +{ + shift_grid = shift; +} + +/* ---------------------------------------------------------------------- + shift_atom = offset added to atoms when caller maps them to grid cells + 0.5 = half a grid cell, 0.0 = no offset + used to compute maximum possible ghost extents + use of lo/hi allows max ghost extent on each side to be different + PPPM uses 0.5 when stencil order is odd, 0.0 when order is even + PPPM/stagger applies different shift values for 2 stagger iterations +------------------------------------------------------------------------- */ + +void Grid3d::set_shift_atom(double shift_lo, double shift_hi) +{ + shift_atom_lo = shift_lo; + shift_atom_hi = shift_hi; +} + +/* ---------------------------------------------------------------------- + enable extra grid cells in Z + factor = muliplication factor on box size Z and thus grid size + factor > 1.0 when grid extends beyond Z box size (3.0 = tripled in size) + used by PPPM for 2d periodic slab geometries + only enable zextra if factor > 1.0 + default zextra = 0, factor = 1.0 (no extra grid cells in Z) +------------------------------------------------------------------------- */ + +void Grid3d::set_zfactor(double factor) +{ + if (factor == 1.0) zextra = 0; + else zextra = 1; + zfactor = factor; +} + +/* ---------------------------------------------------------------------- + set IDs of proc neighbors used in uniform local owned/ghost comm + must be called BEFORE setup_comm() to override + the processor neighbors stored by extract_comm_info() + used by MSM to exclude non-participating procs for coarse grid comm +------------------------------------------------------------------------- */ + +void Grid3d::set_proc_neighs(int pxlo, int pxhi, int pylo, int pyhi, + int pzlo, int pzhi) +{ + procxlo = pxlo; + procxhi = pxhi; + procylo = pylo; + procyhi = pyhi; + proczlo = pzlo; + proczhi = pzhi; +} + +/* ---------------------------------------------------------------------- + set allocation dimensions of caller grid used by indices() to setup pack/unpack + must be called BEFORE setup_comm() to override + the caller grid size used in indices() + used by MSM to allow a larger level 0 grid to be allocated + with more ghost cells for other operations +------------------------------------------------------------------------- */ + +void Grid3d::set_caller_grid(int fxlo, int fxhi, int fylo, int fyhi, + int fzlo, int fzhi) +{ + fullxlo = fxlo; + fullxhi = fxhi; + fullylo = fylo; + fullyhi = fyhi; + fullzlo = fzlo; + fullzhi = fzhi; +} + +// ---------------------------------------------------------------------- +// retrieve Grid parameters +// ---------------------------------------------------------------------- + +int Grid3d::identical(Grid3d *grid2) +{ + int inxlo2,inxhi2,inylo2,inyhi2,inzlo2,inzhi2; + int outxlo2,outxhi2,outylo2,outyhi2,outzlo2,outzhi2; + + grid2->get_bounds_owned(inxlo2,inxhi2,inylo2,inyhi2,inzlo2,inzhi2); + grid2->get_bounds_ghost(outxlo2,outxhi2,outylo2,outyhi2,outzlo2,outzhi2); + + int flag = 0; + if (inxlo != inxlo2 || inxhi != inxhi2 || + inylo != inylo2 || inyhi != inyhi2 || + inzlo != inzlo2 || inzhi != inzhi2) flag = 1; + if (outxlo != outxlo2 || outxhi != outxhi2 || + outylo != outylo2 || outyhi != outyhi2 || + outzlo != outzlo2 || outzhi != outzhi2) flag = 1; + + int flagall; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,gridcomm); + + if (flagall) return 0; + return 1; +} + +/* ---------------------------------------------------------------------- */ + +void Grid3d::get_size(int &nxgrid, int &nygrid, int &nzgrid) +{ + nxgrid = nx; + nygrid = ny; + nzgrid = nz; +} + +/* ---------------------------------------------------------------------- */ + +void Grid3d::get_bounds_owned(int &xlo, int &xhi, int &ylo, int &yhi, + int &zlo, int &zhi) +{ + xlo = inxlo; + xhi = inxhi; + ylo = inylo; + yhi = inyhi; + zlo = inzlo; + zhi = inzhi; +} + +/* ---------------------------------------------------------------------- */ + +void Grid3d::get_bounds_ghost(int &xlo, int &xhi, int &ylo, int &yhi, + int &zlo, int &zhi) +{ + xlo = outxlo; + xhi = outxhi; + ylo = outylo; + yhi = outyhi; + zlo = outzlo; + zhi = outzhi; +} + +// ---------------------------------------------------------------------- +// define owned and ghost grid cells +// also store comm and grid partitioning info +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + setup grid partition for each proc = owned + ghost cells + return: + i xyz lohi = portion of global grid this proc owns, 0 <= index < N + o xyz lohi = owned + ghost grid cells in all directions + for periodic dims, o indices can be < 0 or >= N + for non-periodic dims, o indices will be >= 0 and < N + since no grid comm is done across non-periodic boundaries +------------------------------------------------------------------------- */ + +void Grid3d::setup_grid(int &ixlo, int &ixhi, int &iylo, int &iyhi, + int &izlo, int &izhi, + int &oxlo, int &oxhi, int &oylo, int &oyhi, + int &ozlo, int &ozhi) +{ + // owned grid cells = those whose grid point is within proc subdomain + // shift_grid = 0.5 for grid point at cell center, 0.0 for lower-left corner + + double fraclo,frachi; + + if (comm->layout != Comm::LAYOUT_TILED) { + fraclo = comm->xsplit[comm->myloc[0]]; + frachi = comm->xsplit[comm->myloc[0]+1]; + partition_grid(nx,fraclo,frachi,shift_grid,0,inxlo,inxhi); + fraclo = comm->ysplit[comm->myloc[1]]; + frachi = comm->ysplit[comm->myloc[1]+1]; + partition_grid(ny,fraclo,frachi,shift_grid,0,inylo,inyhi); + fraclo = comm->zsplit[comm->myloc[2]]; + frachi = comm->zsplit[comm->myloc[2]+1]; + partition_grid(nz,fraclo,frachi,shift_grid,zextra,inzlo,inzhi); + } else { + fraclo = comm->mysplit[0][0]; + frachi = comm->mysplit[0][1]; + partition_grid(nx,fraclo,frachi,shift_grid,0,inxlo,inxhi); + fraclo = comm->mysplit[1][0]; + frachi = comm->mysplit[1][1]; + partition_grid(ny,fraclo,frachi,shift_grid,0,inylo,inyhi); + fraclo = comm->mysplit[2][0]; + frachi = comm->mysplit[2][1]; + partition_grid(nz,fraclo,frachi,shift_grid,zextra,inzlo,inzhi); + } + + // extend owned grid bounds with ghost grid cells in each direction + + ghost_grid(); + + // additional intialization + // other constructor invokes this directly + + initialize(); + + // return values + + ixlo = inxlo; + ixhi = inxhi; + iylo = inylo; + iyhi = inyhi; + izlo = inzlo; + izhi = inzhi; + + oxlo = outxlo; + oxhi = outxhi; + oylo = outylo; + oyhi = outyhi; + ozlo = outzlo; + ozhi = outzhi; +} + +/* ---------------------------------------------------------------------- + additional one-time setup common to both constructors + ---------------------------------------------------------------------- */ + +void Grid3d::initialize() +{ + // error check on size of grid stored by this proc + + bigint total = (bigint) + (outxhi - outxlo + 1) * (outyhi - outylo + 1) * (outzhi - outzlo + 1); + if (total > MAXSMALLINT) + error->one(FLERR, "Too many owned+ghost grid3d points"); + + // default = caller grid is allocated to ghost grid + // used when computing pack/unpack lists in indices() + // these values can be overridden using set_caller_grid() + + fullxlo = outxlo; + fullxhi = outxhi; + fullylo = outylo; + fullyhi = outyhi; + fullzlo = outzlo; + fullzhi = outzhi; + + // initialize data structs + + nswap = maxswap = 0; + swap = nullptr; + + nsend = nrecv = ncopy = 0; + send = nullptr; + recv = nullptr; + copy = nullptr; + requests = nullptr; + requests_remap = nullptr; + + xsplit = ysplit = zsplit = nullptr; + grid2proc = nullptr; + rcbinfo = nullptr; + + nsend_remap = nrecv_remap = self_remap = 0; + send_remap = nullptr; + recv_remap = nullptr; + + // store info about Comm decomposition needed for remap operation + // two Grid instances will exist for duration of remap + // each must know Comm decomp at time Grid instance was created + + extract_comm_info(); +} + +/* ---------------------------------------------------------------------- + partition a global regular grid into one brick-shaped sub-grid per proc + if grid point is inside my sub-domain I own it, + this includes sub-domain lo boundary but excludes hi boundary + ngrid = extent of global grid in a dimension + indices into the global grid range from 0 to Ngrid-1 in that dim + shift determines position of grid pt within grid cell + shift = 0.5 for cell center, 0.0 for lower-left corner + extra = 0 if grid exactly covers the simulation box + extra = 1 if grid extends beyond the +z boundary by zfactor (PPPM slab) + effectively maps proc partitions to the box-size subset of the grid + lo/hi = inclusive lo/hi bounds for brick of global grid cells I own + lo grid index = first grid pt >= fraclo*bound + hi grid index = last grid pt < frachi*bound + if proc owns no grid cells in a dim, then inlo > inhi + special case: 2 procs share boundary which a grid point is exactly on + 2 if test equalties insure a consistent decision as to which proc owns it +------------------------------------------------------------------------- */ + +void Grid3d::partition_grid(int ngrid, double fraclo, double frachi, + double shift, int extra, int &lo, int &hi) +{ + if (extra == 0) { + lo = static_cast (fraclo * ngrid); + while (lo+shift < fraclo*ngrid) lo++; + hi = static_cast (frachi * ngrid); + while (hi+shift >= frachi*ngrid) hi--; + } else { + lo = static_cast (fraclo * ngrid/zfactor); + while (lo+shift < fraclo*ngrid/zfactor) lo++; + hi = static_cast (frachi * ngrid/zfactor); + while (hi+shift >= frachi*ngrid/zfactor) hi--; + } +} + +/* ---------------------------------------------------------------------- + extend ghost grid cells in each direction beyond owned grid + indices into the global grid range from 0 to N-1 in each dim + ghost cell indices for periodic systems can be < 0 or >= N +------------------------------------------------------------------------- */ + +void Grid3d::ghost_grid() +{ + double *prd,*boxlo,*sublo,*subhi; + int triclinic = domain->triclinic; + + if (triclinic == 0) { + prd = domain->prd; + boxlo = domain->boxlo; + sublo = domain->sublo; + subhi = domain->subhi; + } else { + prd = domain->prd_lamda; + boxlo = domain->boxlo_lamda; + sublo = domain->sublo_lamda; + subhi = domain->subhi_lamda; + } + + // for triclinic, maxdist = different value in each orthogonal direction + + double dist[3] = {0.0,0.0,0.0}; + if (triclinic == 0) dist[0] = dist[1] = dist[2] = maxdist; + else MathExtra::tribbox(domain->h,maxdist,&dist[0]); + + // lo/hi = min/max index of global grid cells my owned atoms can be mapped to + // includes effects of maxdist and shift_atom settings + // lo/hi can be further extended by stencil_atom and stencil_grid settings + // all those settings are set by caller + // ghost cell layers needed in each dim/dir = max of two extension effects + // OFFSET allows generation of negative indices with static_cast + // out xyz lo/hi = index range of owned + ghost cells + // if zextra, nz and effective prd[2] are both larger, so dzinv is the same + + double dxinv = nx / prd[0]; + double dyinv = ny / prd[1]; + double dzinv = nz / prd[2]; + if (zextra) dzinv = nz / (prd[2] * zfactor); + + int lo, hi; + + lo = static_cast((sublo[0]-dist[0]-boxlo[0]) * dxinv + shift_atom_lo + OFFSET) - OFFSET; + hi = static_cast((subhi[0]+dist[0]-boxlo[0]) * dxinv + shift_atom_hi + OFFSET) - OFFSET; + outxlo = MIN(lo - stencil_atom_lo, inxlo - stencil_grid_lo); + outxhi = MAX(hi + stencil_atom_hi, inxhi + stencil_grid_hi); + + lo = static_cast((sublo[1]-dist[1]-boxlo[1]) * dyinv + shift_atom_lo + OFFSET) - OFFSET; + hi = static_cast((subhi[1]+dist[1]-boxlo[1]) * dyinv + shift_atom_hi + OFFSET) - OFFSET; + outylo = MIN(lo - stencil_atom_lo, inylo - stencil_grid_lo); + outyhi = MAX(hi + stencil_atom_hi, inyhi + stencil_grid_hi); + + lo = static_cast((sublo[2]-dist[2]-boxlo[2]) * dzinv + shift_atom_lo + OFFSET) - OFFSET; + hi = static_cast((subhi[2]+dist[2]-boxlo[2]) * dzinv + shift_atom_hi + OFFSET) - OFFSET; + outzlo = MIN(lo - stencil_atom_lo, inzlo - stencil_grid_lo); + outzhi = MAX(hi + stencil_atom_hi, inzhi + stencil_grid_hi); + + // if zextra = 1: + // adjust grid boundaries for processors at +z end, + // to include added empty grid cells between periodically repeating slabs + // in this case: + // want grid data forward communicated from +z proc to -z proc, but not vice versa + // want grid data reverse communicated from -z proc to +z proc, but not vice versa + // this is accomplished by inzhi = outzhi on +z end (no ghost cells) + // also insure no other procs use ghost cells beyond +z limit + + if (zextra) { + if (layout != Comm::LAYOUT_TILED) { + if (comm->myloc[2] == comm->procgrid[2]-1) inzhi = outzhi = nz - 1; + } else { + if (comm->mysplit[2][1] == 1.0) inzhi = outzhi = nz - 1; + } + outzhi = MIN(outzhi,nz-1); + } + + // limit out xyz lo/hi indices to global grid for non-periodic dims + // if zextra = 1 (e.g. PPPM), treat z-dimension as if periodic + + int *periodicity = domain->periodicity; + + if (!periodicity[0]) { + outxlo = MAX(0,outxlo); + outxhi = MIN(nx-1,outxhi); + } + + if (!periodicity[1]) { + outylo = MAX(0,outylo); + outyhi = MIN(ny-1,outyhi); + } + + if (!periodicity[2] && !zextra) { + outzlo = MAX(0,outzlo); + outzhi = MIN(nz-1,outzhi); + } +} + +/* ---------------------------------------------------------------------- + store copy of info from Comm class about processor partitioning + used when a remap is performed between two Grid instances, old and new +------------------------------------------------------------------------- */ + +void Grid3d::extract_comm_info() +{ + layout = comm->layout; + + // for non TILED layout: + // proc xyz lohi = my 6 neighbor procs in this MPI_Comm + // these proc IDs can be overridden by caller using set_proc_neighs() + // xyz split = copy of 1d vectors in Comm + // grid2proc = copy of 3d array in Comm + + if (layout != Comm::LAYOUT_TILED) { + procxlo = comm->procneigh[0][0]; + procxhi = comm->procneigh[0][1]; + procylo = comm->procneigh[1][0]; + procyhi = comm->procneigh[1][1]; + proczlo = comm->procneigh[2][0]; + proczhi = comm->procneigh[2][1]; + + xsplit = new double[comm->procgrid[0]+1]; + ysplit = new double[comm->procgrid[1]+1]; + zsplit = new double[comm->procgrid[2]+1]; + memcpy(xsplit,comm->xsplit,(comm->procgrid[0]+1)*sizeof(double)); + memcpy(ysplit,comm->ysplit,(comm->procgrid[1]+1)*sizeof(double)); + memcpy(zsplit,comm->zsplit,(comm->procgrid[2]+1)*sizeof(double)); + + memory->create(grid2proc,comm->procgrid[0],comm->procgrid[1],comm->procgrid[2], + "grid3d:grid2proc"); + memcpy(&grid2proc[0][0][0],&comm->grid2proc[0][0][0], + comm->procgrid[0]*comm->procgrid[1]*comm->procgrid[2]*sizeof(int)); + } + + // for TILED layout: + // create RCB tree of grid partitioning info for grid decomp + // Comm provides dim info for this proc, stored as RCBinfo.dim + // dim is -1 for proc 0, but never accessed + // RCBinfo.cut = this proc's inlo in that dim + // Allgather creates the tree of dims and cuts + + if (layout == Comm::LAYOUT_TILED) { + rcbinfo = (RCBinfo *) + memory->smalloc(nprocs*sizeof(RCBinfo),"grid3d:rcbinfo"); + RCBinfo rcbone; + rcbone.dim = comm->rcbcutdim; + if (rcbone.dim <= 0) rcbone.cut = inxlo; + else if (rcbone.dim == 1) rcbone.cut = inylo; + else if (rcbone.dim == 2) rcbone.cut = inzlo; + MPI_Allgather(&rcbone,sizeof(RCBinfo),MPI_CHAR, + rcbinfo,sizeof(RCBinfo),MPI_CHAR,gridcomm); + } +} + +// ---------------------------------------------------------------------- +// setup of local owned/ghost grid comm +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + setup commmunication of owned/ghost grid cells + either for brick decomp or tiled decomp + return sizes of two buffers needed for communication + nbuf1 = largest pack or unpack in any Send or Recv or Copy + nbuf2 = larget of sum of all packs or unpacks in Send or Recv + for brick comm, nbuf1 = nbuf2 + for tiling comm, nbuf2 >= nbuf2 + nbuf1,nbuf2 are counts of grid cells + caller converts them to message sizes for grid data it stores +------------------------------------------------------------------------- */ + +void Grid3d::setup_comm(int &nbuf1, int &nbuf2) +{ + if (layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); + else setup_comm_tiled(nbuf1,nbuf2); +} + +/* ---------------------------------------------------------------------- + setup owned/ghost comm for brick comm + each proc has 6 neighbors + comm pattern = series of swaps with one of those 6 procs + can be multiple swaps with same proc if ghost extent is large + swap may not be symmetric if both procs do not need same layers of ghosts + all procs perform same # of swaps in a direction, even if some don't need it +------------------------------------------------------------------------- */ + +void Grid3d::setup_comm_brick(int &nbuf1, int &nbuf2) +{ + int nsent,sendfirst,sendlast,recvfirst,recvlast; + int sendplanes,recvplanes; + int notdoneme,notdone; + + // notify 6 neighbor procs how many ghost grid planes I need from them + // ghost xyz lo = # of my lower grid planes that proc xyz lo needs as its ghosts + // ghost xyz hi = # of my upper grid planes that proc xyz hi needs as its ghosts + // if this proc is its own neighbor across periodic bounary, value is from self + + int nplanes = inxlo - outxlo; + if (procxlo != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procxlo,0, + &ghostxhi,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE); + else ghostxhi = nplanes; + + nplanes = outxhi - inxhi; + if (procxhi != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procxhi,0, + &ghostxlo,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE); + else ghostxlo = nplanes; + + nplanes = inylo - outylo; + if (procylo != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procylo,0, + &ghostyhi,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE); + else ghostyhi = nplanes; + + nplanes = outyhi - inyhi; + if (procyhi != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,procyhi,0, + &ghostylo,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE); + else ghostylo = nplanes; + + nplanes = inzlo - outzlo; + if (proczlo != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,proczlo,0, + &ghostzhi,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE); + else ghostzhi = nplanes; + + nplanes = outzhi - inzhi; + if (proczhi != me) + MPI_Sendrecv(&nplanes,1,MPI_INT,proczhi,0, + &ghostzlo,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE); + else ghostzlo = nplanes; + + // setup swaps = exchange of grid data with one of 6 neighobr procs + // can be more than one in a direction if ghost region extends beyond neigh proc + // all procs have same swap count, but swapsize npack/nunpack can be empty + + nswap = 0; + + // send own grid pts to -x processor, recv ghost grid pts from +x processor + + nsent = 0; + sendfirst = inxlo; + sendlast = inxhi; + recvfirst = inxhi+1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procxlo; + swap[nswap].recvproc = procxhi; + sendplanes = MIN(sendlast-sendfirst+1,ghostxlo-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + sendfirst,sendfirst+sendplanes-1,inylo,inyhi,inzlo,inzhi); + + if (procxlo != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procxlo,0, + &recvplanes,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + recvfirst,recvfirst+recvplanes-1,inylo,inyhi,inzlo,inzhi); + + nsent += sendplanes; + sendfirst += sendplanes; + sendlast += recvplanes; + recvfirst += recvplanes; + nswap++; + + if (nsent < ghostxlo) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to +x processor, recv ghost grid pts from -x processor + + nsent = 0; + sendfirst = inxlo; + sendlast = inxhi; + recvlast = inxlo-1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procxhi; + swap[nswap].recvproc = procxlo; + sendplanes = MIN(sendlast-sendfirst+1,ghostxhi-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + sendlast-sendplanes+1,sendlast,inylo,inyhi,inzlo,inzhi); + + if (procxhi != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procxhi,0, + &recvplanes,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + recvlast-recvplanes+1,recvlast,inylo,inyhi,inzlo,inzhi); + + nsent += sendplanes; + sendfirst -= recvplanes; + sendlast -= sendplanes; + recvlast -= recvplanes; + nswap++; + + if (nsent < ghostxhi) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to -y processor, recv ghost grid pts from +y processor + + nsent = 0; + sendfirst = inylo; + sendlast = inyhi; + recvfirst = inyhi+1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procylo; + swap[nswap].recvproc = procyhi; + sendplanes = MIN(sendlast-sendfirst+1,ghostylo-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + outxlo,outxhi,sendfirst,sendfirst+sendplanes-1,inzlo,inzhi); + + if (procylo != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procylo,0, + &recvplanes,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + outxlo,outxhi,recvfirst,recvfirst+recvplanes-1,inzlo,inzhi); + + nsent += sendplanes; + sendfirst += sendplanes; + sendlast += recvplanes; + recvfirst += recvplanes; + nswap++; + + if (nsent < ghostylo) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to +y processor, recv ghost grid pts from -y processor + + nsent = 0; + sendfirst = inylo; + sendlast = inyhi; + recvlast = inylo-1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = procyhi; + swap[nswap].recvproc = procylo; + sendplanes = MIN(sendlast-sendfirst+1,ghostyhi-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + outxlo,outxhi,sendlast-sendplanes+1,sendlast,inzlo,inzhi); + + if (procyhi != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,procyhi,0, + &recvplanes,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + outxlo,outxhi,recvlast-recvplanes+1,recvlast,inzlo,inzhi); + + nsent += sendplanes; + sendfirst -= recvplanes; + sendlast -= sendplanes; + recvlast -= recvplanes; + nswap++; + + if (nsent < ghostyhi) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to -z processor, recv ghost grid pts from +z processor + + nsent = 0; + sendfirst = inzlo; + sendlast = inzhi; + recvfirst = inzhi+1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = proczlo; + swap[nswap].recvproc = proczhi; + sendplanes = MIN(sendlast-sendfirst+1,ghostzlo-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + outxlo,outxhi,outylo,outyhi,sendfirst,sendfirst+sendplanes-1); + + if (proczlo != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,proczlo,0, + &recvplanes,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + outxlo,outxhi,outylo,outyhi,recvfirst,recvfirst+recvplanes-1); + + nsent += sendplanes; + sendfirst += sendplanes; + sendlast += recvplanes; + recvfirst += recvplanes; + nswap++; + + if (nsent < ghostzlo) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // send own grid pts to +z processor, recv ghost grid pts from -z processor + + nsent = 0; + sendfirst = inzlo; + sendlast = inzhi; + recvlast = inzlo-1; + notdone = 1; + + while (notdone) { + if (nswap == maxswap) grow_swap(); + + swap[nswap].sendproc = proczhi; + swap[nswap].recvproc = proczlo; + sendplanes = MIN(sendlast-sendfirst+1,ghostzhi-nsent); + swap[nswap].npack = + indices(swap[nswap].packlist, + outxlo,outxhi,outylo,outyhi,sendlast-sendplanes+1,sendlast); + + if (proczhi != me) + MPI_Sendrecv(&sendplanes,1,MPI_INT,proczhi,0, + &recvplanes,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE); + else recvplanes = sendplanes; + + swap[nswap].nunpack = + indices(swap[nswap].unpacklist, + outxlo,outxhi,outylo,outyhi,recvlast-recvplanes+1,recvlast); + + nsent += sendplanes; + sendfirst -= recvplanes; + sendlast -= sendplanes; + recvlast -= recvplanes; + nswap++; + + if (nsent < ghostzhi) notdoneme = 1; + else notdoneme = 0; + MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); + } + + // ngrid = max of any forward/reverse pack/unpack grid points + + int ngrid = 0; + for (int i = 0; i < nswap; i++) { + ngrid = MAX(ngrid,swap[i].npack); + ngrid = MAX(ngrid,swap[i].nunpack); + } + + nbuf1 = nbuf2 = ngrid; +} + +/* ---------------------------------------------------------------------- + setup owned/ghost comm for tiled comm + each proc has arbitrary # of neighbors that overlap its ghost extent + identify which procs will send me ghost cells, and vice versa + may not be symmetric if both procs do not need same layers of ghosts + comm pattern = post recvs for all my ghosts, send my owned, wait on recvs + no exchanges by dimension, unlike CommTiled forward/reverse comm of particles +------------------------------------------------------------------------- */ + +void Grid3d::setup_comm_tiled(int &nbuf1, int &nbuf2) +{ + int i,m; + double xlo,xhi,ylo,yhi,zlo,zhi; + int ghostbox[6],pbc[3]; + + // find overlaps of my extended ghost box with all owned boxes + // accounts for ghost box overlapping periodic boundaries + // noverlap = # of overlaps, including self + // overlap = vector of overlap info using Overlap data struct + + ghostbox[0] = outxlo; + ghostbox[1] = outxhi; + ghostbox[2] = outylo; + ghostbox[3] = outyhi; + ghostbox[4] = outzlo; + ghostbox[5] = outzhi; + + pbc[0] = pbc[1] = pbc[2] = 0; + + Overlap *overlap; + int noverlap = compute_overlap(1,ghostbox,pbc,overlap); + + // send each proc an overlap message + // content: me, index of my overlap, box that overlaps with its owned cells + // ncopy = # of overlaps with myself across a periodic boundary + // skip copy to self when non-PBC + + int *proclist; + memory->create(proclist,noverlap,"grid3d:proclist"); + srequest = (Request *) + memory->smalloc(noverlap*sizeof(Request),"grid3d:srequest"); + + int nsend_request = 0; + ncopy = 0; + + for (m = 0; m < noverlap; m++) { + if (overlap[m].proc == me) { + if (overlap[m].pbc[0] == 0 && overlap[m].pbc[1] == 0 && + overlap[m].pbc[2] == 0) continue; + ncopy++; + } else { + proclist[nsend_request] = overlap[m].proc; + srequest[nsend_request].sender = me; + srequest[nsend_request].index = m; + for (i = 0; i < 6; i++) + srequest[nsend_request].box[i] = overlap[m].box[i]; + nsend_request++; + } + } + + auto irregular = new Irregular(lmp); + int nrecv_request = irregular->create_data(nsend_request,proclist,1); + auto rrequest = (Request *) memory->smalloc(nrecv_request*sizeof(Request),"grid3d:rrequest"); + irregular->exchange_data((char *) srequest,sizeof(Request),(char *) rrequest); + irregular->destroy_data(); + + // compute overlaps between received ghost boxes and my owned box + // overlap box used to setup my Send data struct and respond to requests + + send = (Send *) memory->smalloc(nrecv_request*sizeof(Send),"grid3d:send"); + sresponse = (Response *) memory->smalloc(nrecv_request*sizeof(Response),"grid3d:sresponse"); + memory->destroy(proclist); + memory->create(proclist,nrecv_request,"grid3d:proclist"); + + for (m = 0; m < nrecv_request; m++) { + send[m].proc = rrequest[m].sender; + xlo = MAX(rrequest[m].box[0],inxlo); + xhi = MIN(rrequest[m].box[1],inxhi); + ylo = MAX(rrequest[m].box[2],inylo); + yhi = MIN(rrequest[m].box[3],inyhi); + zlo = MAX(rrequest[m].box[4],inzlo); + zhi = MIN(rrequest[m].box[5],inzhi); + send[m].npack = indices(send[m].packlist,xlo,xhi,ylo,yhi,zlo,zhi); + + proclist[m] = rrequest[m].sender; + sresponse[m].index = rrequest[m].index; + sresponse[m].box[0] = xlo; + sresponse[m].box[1] = xhi; + sresponse[m].box[2] = ylo; + sresponse[m].box[3] = yhi; + sresponse[m].box[4] = zlo; + sresponse[m].box[5] = zhi; + } + + nsend = nrecv_request; + + // reply to each Request message with a Response message + // content: index for the overlap on requestor, overlap box on my owned grid + + int nsend_response = nrecv_request; + int nrecv_response = irregular->create_data(nsend_response,proclist,1); + auto rresponse = (Response *) memory->smalloc(nrecv_response*sizeof(Response),"grid3d:rresponse"); + irregular->exchange_data((char *) sresponse,sizeof(Response),(char *) rresponse); + irregular->destroy_data(); + delete irregular; + + // process received responses + // box used to setup my Recv data struct after unwrapping via PBC + // adjacent = 0 if any box of ghost cells does not adjoin my owned cells + + recv = (Recv *) memory->smalloc(nrecv_response*sizeof(Recv),"grid3d:recv"); + adjacent = 1; + + for (i = 0; i < nrecv_response; i++) { + m = rresponse[i].index; + recv[i].proc = overlap[m].proc; + xlo = rresponse[i].box[0] + overlap[m].pbc[0] * nx; + xhi = rresponse[i].box[1] + overlap[m].pbc[0] * nx; + ylo = rresponse[i].box[2] + overlap[m].pbc[1] * ny; + yhi = rresponse[i].box[3] + overlap[m].pbc[1] * ny; + zlo = rresponse[i].box[4] + overlap[m].pbc[2] * nz; + zhi = rresponse[i].box[5] + overlap[m].pbc[2] * nz; + recv[i].nunpack = indices(recv[i].unpacklist,xlo,xhi,ylo,yhi,zlo,zhi); + + if (xlo != inxhi+1 && xhi != inxlo-1 && + ylo != inyhi+1 && yhi != inylo-1 && + zlo != inzhi+1 && zhi != inzlo-1) adjacent = 0; + } + + nrecv = nrecv_response; + + // create Copy data struct from overlaps with self + // skip copy to self when non-PBC + + copy = (Copy *) memory->smalloc(ncopy*sizeof(Copy),"grid3d:copy"); + + ncopy = 0; + for (m = 0; m < noverlap; m++) { + if (overlap[m].proc != me) continue; + if (overlap[m].pbc[0] == 0 && overlap[m].pbc[1] == 0 && + overlap[m].pbc[2] == 0) continue; + xlo = overlap[m].box[0]; + xhi = overlap[m].box[1]; + ylo = overlap[m].box[2]; + yhi = overlap[m].box[3]; + zlo = overlap[m].box[4]; + zhi = overlap[m].box[5]; + copy[ncopy].npack = indices(copy[ncopy].packlist,xlo,xhi,ylo,yhi,zlo,zhi); + xlo = overlap[m].box[0] + overlap[m].pbc[0] * nx; + xhi = overlap[m].box[1] + overlap[m].pbc[0] * nx; + ylo = overlap[m].box[2] + overlap[m].pbc[1] * ny; + yhi = overlap[m].box[3] + overlap[m].pbc[1] * ny; + zlo = overlap[m].box[4] + overlap[m].pbc[2] * nz; + zhi = overlap[m].box[5] + overlap[m].pbc[2] * nz; + copy[ncopy].nunpack = indices(copy[ncopy].unpacklist,xlo,xhi,ylo,yhi,zlo,zhi); + ncopy++; + } + + // set offsets for received data + + int offset = 0; + for (m = 0; m < nsend; m++) { + send[m].offset = offset; + offset += send[m].npack; + } + + offset = 0; + for (m = 0; m < nrecv; m++) { + recv[m].offset = offset; + offset += recv[m].nunpack; + } + + // length of MPI requests vector is max of nsend, nrecv + + int nrequest = MAX(nsend,nrecv); + requests = new MPI_Request[nrequest]; + + // clean-up + + clean_overlap(); + memory->destroy(proclist); + memory->sfree(srequest); + memory->sfree(rrequest); + memory->sfree(sresponse); + memory->sfree(rresponse); + + // nbuf1 = largest pack or unpack in any Send or Recv or Copy + // nbuf2 = larget of sum of all packs or unpacks in Send or Recv + + nbuf1 = 0; + + for (m = 0; m < ncopy; m++) { + nbuf1 = MAX(nbuf1,copy[m].npack); + nbuf1 = MAX(nbuf1,copy[m].nunpack); + } + + int nbufs = 0; + for (m = 0; m < nsend; m++) { + nbuf1 = MAX(nbuf1,send[m].npack); + nbufs += send[m].npack; + } + + int nbufr = 0; + for (m = 0; m < nrecv; m++) { + nbuf1 = MAX(nbuf1,recv[m].nunpack); + nbufr += recv[m].nunpack; + } + + nbuf2 = MAX(nbufs,nbufr); +} + +// ---------------------------------------------------------------------- +// query locality of forward/reverse grid comm +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + check if all procs only need ghost info from adjacent procs + return 1 if yes, 0 if no +------------------------------------------------------------------------- */ + +int Grid3d::ghost_adjacent() +{ + if (layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); + return ghost_adjacent_tiled(); +} + +/* ---------------------------------------------------------------------- + adjacent = 0 if a proc's ghost xyz lohi values exceed its subdomain size + return 0 if adjacent=0 for any proc, else 1 +------------------------------------------------------------------------- */ + +int Grid3d::ghost_adjacent_brick() +{ + adjacent = 1; + if (ghostxlo > inxhi-inxlo+1) adjacent = 0; + if (ghostxhi > inxhi-inxlo+1) adjacent = 0; + if (ghostylo > inyhi-inylo+1) adjacent = 0; + if (ghostyhi > inyhi-inylo+1) adjacent = 0; + if (ghostzlo > inzhi-inzlo+1) adjacent = 0; + if (ghostzhi > inzhi-inzlo+1) adjacent = 0; + + int adjacent_all; + MPI_Allreduce(&adjacent,&adjacent_all,1,MPI_INT,MPI_MIN,gridcomm); + return adjacent_all; +} + +/* ---------------------------------------------------------------------- + adjacent = 0 if a proc's received ghosts were flagged + as non-adjacent in setup_tiled() + return 0 if adjacent=0 for any proc, else 1 +------------------------------------------------------------------------- */ + +int Grid3d::ghost_adjacent_tiled() +{ + int adjacent_all; + MPI_Allreduce(&adjacent,&adjacent_all,1,MPI_INT,MPI_MIN,gridcomm); + return adjacent_all; +} + +// ---------------------------------------------------------------------- +// forward/reverse comm of owned/ghost grid data via callbacks +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + forward comm of my owned cells to other's ghost cells +------------------------------------------------------------------------- */ + +void Grid3d::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + if (layout != Comm::LAYOUT_TILED) { + if (caller == KSPACE) + forward_comm_brick((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + forward_comm_brick((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + forward_comm_brick((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } else { + if (caller == KSPACE) + forward_comm_tiled((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + forward_comm_tiled((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + forward_comm_tiled((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } +} + +/* ---------------------------------------------------------------------- + forward comm for brick decomp via list of swaps with 6 neighbor procs +------------------------------------------------------------------------- */ + +template < class T > +void Grid3d:: +forward_comm_brick(T *ptr, int which, int nper, int /*nbyte*/, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + int m; + MPI_Request request; + + for (m = 0; m < nswap; m++) { + if (swap[m].sendproc == me) + ptr->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist); + else + ptr->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist); + + if (swap[m].sendproc != me) { + if (swap[m].nunpack) MPI_Irecv(buf2,nper*swap[m].nunpack,datatype, + swap[m].recvproc,0,gridcomm,&request); + if (swap[m].npack) MPI_Send(buf1,nper*swap[m].npack,datatype, + swap[m].sendproc,0,gridcomm); + if (swap[m].nunpack) MPI_Wait(&request,MPI_STATUS_IGNORE); + } + + ptr->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist); + } +} + +/* ---------------------------------------------------------------------- + forward comm for tiled decomp via Send/Recv lists of each neighbor proc +------------------------------------------------------------------------- */ + +template < class T > +void Grid3d:: +forward_comm_tiled(T *ptr, int which, int nper, int nbyte, + void *buf1, void *vbuf2, MPI_Datatype datatype) +{ + int i,m,offset; + + auto buf2 = (char *) vbuf2; + + // post all receives + + for (m = 0; m < nrecv; m++) { + offset = nper * recv[m].offset * nbyte; + MPI_Irecv((void *) &buf2[offset],nper*recv[m].nunpack,datatype, + recv[m].proc,0,gridcomm,&requests[m]); + } + + // perform all sends to other procs + + for (m = 0; m < nsend; m++) { + ptr->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist); + MPI_Send(buf1,nper*send[m].npack,datatype,send[m].proc,0,gridcomm); + } + + // perform all copies to self + + for (m = 0; m < ncopy; m++) { + ptr->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist); + ptr->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist); + } + + // unpack all received data + + for (i = 0; i < nrecv; i++) { + MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE); + offset = nper * recv[m].offset * nbyte; + ptr->unpack_forward_grid(which,(void *) &buf2[offset], + recv[m].nunpack,recv[m].unpacklist); + } +} + +/* ---------------------------------------------------------------------- + reverse comm of my ghost cells to sum to owner cells +------------------------------------------------------------------------- */ + +void Grid3d::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + if (layout != Comm::LAYOUT_TILED) { + if (caller == KSPACE) + reverse_comm_brick((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + reverse_comm_brick((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + reverse_comm_brick((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } else { + if (caller == KSPACE) + reverse_comm_tiled((KSpace *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == PAIR) + reverse_comm_tiled((Pair *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + else if (caller == FIX) + reverse_comm_tiled((Fix *) ptr,which,nper,nbyte, + buf1,buf2,datatype); + } +} + +/* ---------------------------------------------------------------------- + reverse comm for brick decomp via list of swaps with 6 neighbor procs +------------------------------------------------------------------------- */ + +template < class T > +void Grid3d:: +reverse_comm_brick(T *ptr, int which, int nper, int /*nbyte*/, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + int m; + MPI_Request request; + + for (m = nswap-1; m >= 0; m--) { + if (swap[m].recvproc == me) + ptr->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist); + else + ptr->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist); + + if (swap[m].recvproc != me) { + if (swap[m].npack) MPI_Irecv(buf2,nper*swap[m].npack,datatype, + swap[m].sendproc,0,gridcomm,&request); + if (swap[m].nunpack) MPI_Send(buf1,nper*swap[m].nunpack,datatype, + swap[m].recvproc,0,gridcomm); + if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE); + } + + ptr->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist); + } +} + +/* ---------------------------------------------------------------------- + reverse comm for tiled decomp via Send/Recv lists of each neighbor proc +------------------------------------------------------------------------- */ + +template < class T > +void Grid3d:: +reverse_comm_tiled(T *ptr, int which, int nper, int nbyte, + void *buf1, void *vbuf2, MPI_Datatype datatype) +{ + int i,m,offset; + + auto buf2 = (char *) vbuf2; + + // post all receives + + for (m = 0; m < nsend; m++) { + offset = nper * send[m].offset * nbyte; + MPI_Irecv((void *) &buf2[offset],nper*send[m].npack,datatype, + send[m].proc,0,gridcomm,&requests[m]); + } + + // perform all sends to other procs + + for (m = 0; m < nrecv; m++) { + ptr->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist); + MPI_Send(buf1,nper*recv[m].nunpack,datatype,recv[m].proc,0,gridcomm); + } + + // perform all copies to self + + for (m = 0; m < ncopy; m++) { + ptr->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist); + ptr->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist); + } + + // unpack all received data + + for (i = 0; i < nsend; i++) { + MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE); + offset = nper * send[m].offset * nbyte; + ptr->unpack_reverse_grid(which,(void *) &buf2[offset], + send[m].npack,send[m].packlist); + } +} + +// ---------------------------------------------------------------------- +// remap comm between 2 old/new grid decomposition of owned grid data +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + setup remap from old grid decomposition to this grid decomposition + return sizes of two buffers needed for communication + either for brick decomp or tiling decomp + nbuf1 = largest pack or unpack in any Send or Recv or Copy + nbuf2 = larget of sum of all packs or unpacks in Send or Recv + for brick comm, nbuf1 = nbuf2 + for tiled comm, nbuf2 >= nbuf2 + nbuf1,nbuf2 are just count of grid points + caller converts them to message size for grid data it stores +------------------------------------------------------------------------- */ + +void Grid3d::setup_remap(Grid3d *old, int &nremap_buf1, int &nremap_buf2) +{ + int m; + int pbc[3]; + int *box; + + // deallocated existing remap data structs + + deallocate_remap(); + + // set layout to current Comm layout + + layout = comm->layout; + + // overlaps of my old decomp owned box with all owned boxes in new decomp + // noverlap_old = # of overlaps, including self + // overlap_old = vector of overlap info in Overlap data struct + + int oldbox[6]; + old->get_bounds_owned(oldbox[0],oldbox[1],oldbox[2],oldbox[3], + oldbox[4],oldbox[5]); + pbc[0] = pbc[1] = pbc[2] = 0; + + Overlap *overlap_old; + int noverlap_old = compute_overlap(0,oldbox,pbc,overlap_old); + + // use overlap_old to construct send and copy lists + // skip overlaps that contain no grid cells + + self_remap = 0; + + nsend_remap = 0; + for (m = 0; m < noverlap_old; m++) { + box = overlap_old[m].box; + if (box[0] > box[1] || box[2] > box[3] || box[4] > box[5]) continue; + if (overlap_old[m].proc == me) self_remap = 1; + else nsend_remap++; + } + + send_remap = new Send[nsend_remap]; + + nsend_remap = 0; + for (m = 0; m < noverlap_old; m++) { + box = overlap_old[m].box; + if (box[0] > box[1] || box[2] > box[3] || box[4] > box[5]) continue; + if (overlap_old[m].proc == me) { + copy_remap.npack = + old->indices(copy_remap.packlist, + box[0],box[1],box[2],box[3],box[4],box[5]); + } else { + send_remap[nsend_remap].proc = overlap_old[m].proc; + send_remap[nsend_remap].npack = + old->indices(send_remap[nsend_remap].packlist, + box[0],box[1],box[2],box[3],box[4],box[5]); + nsend_remap++; + } + } + + // overlaps of my new decomp owned box with all owned boxes in old decomp + // noverlap_new = # of overlaps, including self + // overlap_new = vector of overlap info in Overlap data struct + + int newbox[6]; + get_bounds_owned(newbox[0],newbox[1],newbox[2],newbox[3],newbox[4],newbox[5]); + pbc[0] = pbc[1] = pbc[2] = 0; + + Overlap *overlap_new; + int noverlap_new = old->compute_overlap(0,newbox,pbc,overlap_new); + + // use overlap_new to construct recv and copy lists + // skip overlaps that contain no grid cells + // set offsets for Recv data + + nrecv_remap = 0; + for (m = 0; m < noverlap_new; m++) { + box = overlap_new[m].box; + if (box[0] > box[1] || box[2] > box[3] || box[4] > box[5]) continue; + if (overlap_new[m].proc != me) nrecv_remap++; + } + + recv_remap = new Recv[nrecv_remap]; + + nrecv_remap = 0; + for (m = 0; m < noverlap_new; m++) { + box = overlap_new[m].box; + if (box[0] > box[1] || box[2] > box[3] || box[4] > box[5]) continue; + if (overlap_new[m].proc == me) { + copy_remap.nunpack = + indices(copy_remap.unpacklist, + box[0],box[1],box[2],box[3],box[4],box[5]); + } else { + recv_remap[nrecv_remap].proc = overlap_new[m].proc; + recv_remap[nrecv_remap].nunpack = + indices(recv_remap[nrecv_remap].unpacklist, + box[0],box[1],box[2],box[3],box[4],box[5]); + nrecv_remap++; + } + } + + // set offsets for received data + + int offset = 0; + for (m = 0; m < nrecv_remap; m++) { + recv_remap[m].offset = offset; + offset += recv_remap[m].nunpack; + } + + // length of MPI requests vector = nrecv_remap + + delete [] requests_remap; + requests_remap = new MPI_Request[nrecv_remap]; + + // clean-up + + clean_overlap(); + old->clean_overlap(); + + // nremap_buf1 = largest pack or unpack in any Send or Recv or Copy + // nremap_buf2 = sum of all unpacks in Recv + + nremap_buf1 = 0; + + if (self_remap) { + nremap_buf1 = MAX(nremap_buf1,copy_remap.npack); + nremap_buf1 = MAX(nremap_buf1,copy_remap.nunpack); + } + + for (m = 0; m < nsend_remap; m++) + nremap_buf1 = MAX(nremap_buf1,send_remap[m].npack); + + nremap_buf2 = 0; + for (m = 0; m < nrecv_remap; m++) { + nremap_buf1 = MAX(nremap_buf1,recv_remap[m].nunpack); + nremap_buf2 += recv_remap[m].nunpack; + } +} + +/* ---------------------------------------------------------------------- + perform remap from old grid decomposition to this grid decomposition + pack/unpack operations are performed by caller via callbacks +------------------------------------------------------------------------- */ + +void Grid3d::remap(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) +{ + if (caller == FIX) remap_style((Fix *) ptr,which,nper,nbyte,buf1,buf2,datatype); +} + +/* ------------------------------------------------------------------------- */ + +template < class T > +void Grid3d::remap_style(T *ptr, int which, int nper, int nbyte, + void *buf1, void *vbuf2, MPI_Datatype datatype) +{ + int i,m,offset; + + auto buf2 = (char *) vbuf2; + + // post all receives + + for (m = 0; m < nrecv_remap; m++) { + offset = nper * recv_remap[m].offset * nbyte; + MPI_Irecv((void *) &buf2[offset],nper*recv_remap[m].nunpack,datatype, + recv_remap[m].proc,0,gridcomm,&requests_remap[m]); + } + + // perform all sends to other procs + + for (m = 0; m < nsend_remap; m++) { + ptr->pack_remap_grid(which,buf1,send_remap[m].npack,send_remap[m].packlist); + MPI_Send(buf1,nper*send_remap[m].npack,datatype,send_remap[m].proc,0,gridcomm); + } + + // perform remap to self if defined + + if (self_remap) { + ptr->pack_remap_grid(which,buf1,copy_remap.npack,copy_remap.packlist); + ptr->unpack_remap_grid(which,buf1,copy_remap.nunpack,copy_remap.unpacklist); + } + + // unpack all received data + + for (i = 0; i < nrecv_remap; i++) { + MPI_Waitany(nrecv_remap,requests_remap,&m,MPI_STATUS_IGNORE); + offset = nper * recv_remap[m].offset * nbyte; + ptr->unpack_remap_grid(which,(void *) &buf2[offset], + recv_remap[m].nunpack,recv_remap[m].unpacklist); + } +} + +// ---------------------------------------------------------------------- +// grid I/O methods +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + read grid values from a file +------------------------------------------------------------------------- */ + +void Grid3d::read_file(int caller, void *ptr, FILE *fp, int nchunk, int maxline) +{ + if (caller == FIX) + read_file_style((Fix *) ptr,fp,nchunk,maxline); +} + +/* ---------------------------------------------------------------------- + proc 0 reads one chunk of lines at a time from file + broadcast chunk buffer to other procs + call back to caller so it can process the chunk of lines + caller returns count of grid-value lines in chunk +------------------------------------------------------------------------- */ + +template < class T > +void Grid3d::read_file_style(T *ptr, FILE *fp, int nchunk, int maxline) +{ + auto buffer = new char[nchunk * maxline]; + bigint ntotal = (bigint) nx * ny * nz; + bigint nread = 0; + + while (nread < ntotal) { + int mychunk = MIN(ntotal - nread, nchunk); + int eof = utils::read_lines_from_file(fp, mychunk, maxline, buffer, me, world); + if (eof) error->all(FLERR, "Unexpected end of grid data file"); + + nread += ptr->unpack_read_grid(nchunk,buffer); + } + + delete [] buffer; +} + +/* ---------------------------------------------------------------------- + write grid values to a file +------------------------------------------------------------------------- */ + +void Grid3d::write_file(int caller, void *ptr, int which, + int nper, int nbyte, MPI_Datatype datatype) +{ + if (caller == FIX) + write_file_style((Fix *) ptr, which, nper, nbyte, datatype); +} + +/* ---------------------------------------------------------------------- + proc 0 reads one chunk of lines at a time from file + broadcast chunk buffer to other procs + call back to caller so it can process the chunk of lines + caller returns count of grid-value lines in chunk +------------------------------------------------------------------------- */ + +template < class T > +void Grid3d::write_file_style(T *ptr, int which, + int nper, int nbyte, MPI_Datatype datatype) +{ + // maxsize = max size of grid data owned by any proc + + int mysize = (inxhi-inxlo+1) * (inyhi-inylo+1) * (inzhi-inzlo+1); + mysize *= nper; + int maxsize; + MPI_Allreduce(&mysize,&maxsize,1,MPI_INT,MPI_MAX,world); + + // pack my grid data via callback to caller + + char *onebuf; + if (me == 0) memory->create(onebuf,maxsize*nbyte,"grid3d:onebuf"); + else memory->create(onebuf,mysize*nbyte,"grid3d:nebuf"); + ptr->pack_write_grid(which,onebuf); + + // ping each proc for its grid data + // call back to caller with each proc's grid data + + int tmp; + int bounds[6]; + + if (me == 0) { + MPI_Status status; + MPI_Request request; + + for (int iproc = 0; iproc < nprocs; iproc++) { + if (iproc) { + MPI_Irecv(onebuf,maxsize,datatype,iproc,0,world,&request); + MPI_Send(&tmp,0,MPI_INT,iproc,0,world); + MPI_Wait(&request,&status); + MPI_Recv(bounds,6,MPI_INT,iproc,0,world,&status); + } else { + bounds[0] = inxlo; + bounds[1] = inxhi; + bounds[2] = inylo; + bounds[3] = inyhi; + bounds[4] = inzlo; + bounds[5] = inzhi; + } + + ptr->unpack_write_grid(which,onebuf,bounds); + } + + } else { + MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE); + MPI_Rsend(onebuf,mysize,datatype,0,0,world); + bounds[0] = inxlo; + bounds[1] = inxhi; + bounds[2] = inylo; + bounds[3] = inyhi; + bounds[4] = inzlo; + bounds[5] = inzhi; + MPI_Send(bounds,6,MPI_INT,0,0,world); + } + + // clean up + + memory->destroy(onebuf); +} + +// ---------------------------------------------------------------------- +// overlap methods for brick and tiled RCB decompositions +// overlap = overlap of owned or owned+ghost box with all boxes of a decomposition +// for owned/ghost grid comm, called only by tiled decomposition +// brick decomp uses one or more comm passes with neigh procs +// like forward/reverse comm for atoms +// for remap, called by both brick and tiled decompositions +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + compute list of overlaps between box and the owned grid boxes of all procs + ghostflag = 1 if box includes ghost grid pts, called by setup_tiled() + ghostflag = 0 if box has no ghost grid pts, called by setup_remap() + layout != LAYOUT_TILED is only invoked by setup_remap() + for brick decomp of Grid, done using xyz split + grid2proc copied from Comm + for tiled decomp of Grid, done via recursive box drop on RCB tree + box = 6 integers = (xlo,xhi,ylo,yhi,zlo,zhi) + box can be owned cells or owned + ghost cells + pbc = flags for grid periodicity in each dim + if box includes ghost cells, it can overlap PBCs (only for setup_tiled) + each lo/hi value may extend beyond 0 to N-1 into another periodic image + return # of overlaps including with self, caller handles self overlaps as needed + return list of overlaps + for setup_tiled() this is what box_drop() computes + entire box for each overlap + caller will determine extent of overlap using PBC info + for setup_remap(), return extent of overlap (no PBC info involved) + use proc_box_uniform() or tiled() and MAX/MIN to determine this +------------------------------------------------------------------------- */ + +int Grid3d::compute_overlap(int ghostflag, int *box, int *pbc, Overlap *&overlap) +{ + int obox[6]; + + memory->create(overlap_procs,nprocs,"grid3d:overlap_procs"); + noverlap_list = maxoverlap_list = 0; + overlap_list = nullptr; + + // skip overlap check if box contains no grid cells + + if (box[0] > box[1] || box[2] > box[3] || box[4] > box[5]) { + overlap = overlap_list; + return noverlap_list; + } + + if (layout != Comm::LAYOUT_TILED) { + + // find comm->procgrid indices in each dim for box bounds + + int iproclo = proc_index_uniform(box[0],nx,shift_grid,0,xsplit); + int iprochi = proc_index_uniform(box[1],nx,shift_grid,0,xsplit); + int jproclo = proc_index_uniform(box[2],ny,shift_grid,1,ysplit); + int jprochi = proc_index_uniform(box[3],ny,shift_grid,1,ysplit); + int kproclo = proc_index_uniform(box[4],nz,shift_grid,2,zsplit); + int kprochi = proc_index_uniform(box[5],nz,shift_grid,2,zsplit); + + // compute extent of overlap of box with with each proc's obox + + for (int k = kproclo; k <= kprochi; k++) + for (int j = jproclo; j <= jprochi; j++) + for (int i = iproclo; i <= iprochi; i++) { + partition_grid(nx,xsplit[i],xsplit[i+1],shift_grid,0,obox[0],obox[1]); + partition_grid(ny,ysplit[j],ysplit[j+1],shift_grid,0,obox[2],obox[3]); + partition_grid(nz,zsplit[k],zsplit[k+1],shift_grid,zextra,obox[4],obox[5]); + + if (noverlap_list == maxoverlap_list) grow_overlap(); + overlap_list[noverlap_list].proc = grid2proc[i][j][k]; + overlap_list[noverlap_list].box[0] = MAX(box[0],obox[0]); + overlap_list[noverlap_list].box[1] = MIN(box[1],obox[1]); + overlap_list[noverlap_list].box[2] = MAX(box[2],obox[2]); + overlap_list[noverlap_list].box[3] = MIN(box[3],obox[3]); + overlap_list[noverlap_list].box[4] = MAX(box[4],obox[4]); + overlap_list[noverlap_list].box[5] = MIN(box[5],obox[5]); + noverlap_list++; + } + + } else { + box_drop(box,pbc); + + // compute extent of overlap of box with with each proc's obox + + if (ghostflag == 0) { + for (int m = 0; m < noverlap_list; m++) { + obox[0] = 0; + obox[1] = nx-1; + obox[2] = 0; + obox[3] = ny-1; + obox[4] = 0; + obox[5] = nz-1; + + partition_tiled(overlap_list[m].proc,0,nprocs-1,obox); + + overlap_list[m].box[0] = MAX(box[0],obox[0]); + overlap_list[m].box[1] = MIN(box[1],obox[1]); + overlap_list[m].box[2] = MAX(box[2],obox[2]); + overlap_list[m].box[3] = MIN(box[3],obox[3]); + overlap_list[m].box[4] = MAX(box[4],obox[4]); + overlap_list[m].box[5] = MIN(box[5],obox[5]); + } + } + } + + overlap = overlap_list; + return noverlap_list; +} + +/* ---------------------------------------------------------------------- + deallocate data created by recursive overlap computation +------------------------------------------------------------------------- */ + +void Grid3d::clean_overlap() +{ + memory->destroy(overlap_procs); + memory->sfree(overlap_list); +} + +/* ---------------------------------------------------------------------- + recursively split a box until it doesn't overlap any periodic boundaries + box = 6 integers = (xlo,xhi,ylo,yhi,zlo,zhi) + each lo/hi value may extend beyonw 0 to N-1 into another periodic image + pbc = flags in each dim of which periodic image the caller box was in + when a box straddles a periodic bounadry, split it in two + when a box does not straddle, drop it down RCB tree + add all the procs it overlaps with to Overlap list +------------------------------------------------------------------------- */ + +void Grid3d::box_drop(int *box, int *pbc) +{ + int i,m; + + // newbox12 and newpbc are initially copies of caller box and pbc + + int newbox1[6],newbox2[6],newpbc[3]; + + for (i = 0; i < 6; i++) newbox1[i] = newbox2[i] = box[i]; + for (i = 0; i < 3; i++) newpbc[i] = pbc[i]; + + // 6 if tests to see if box needs to be split across a periodic boundary + // newbox1 and 2 = new split boxes, newpbc increments current pbc + // final else is no split + + int splitflag = 1; + + if (box[0] < 0) { + newbox1[0] = 0; + newbox2[0] = box[0] + nx; + newbox2[1] = nx - 1; + newpbc[0]--; + } else if (box[1] >= nx) { + newbox1[1] = nx - 1; + newbox2[0] = 0; + newbox2[1] = box[1] - nx; + newpbc[0]++; + } else if (box[2] < 0) { + newbox1[2] = 0; + newbox2[2] = box[2] + ny; + newbox2[3] = ny - 1; + newpbc[1]--; + } else if (box[3] >= ny) { + newbox1[3] = ny - 1; + newbox2[2] = 0; + newbox2[3] = box[3] - ny; + newpbc[1]++; + } else if (box[4] < 0) { + newbox1[4] = 0; + newbox2[4] = box[4] + nz; + newbox2[5] = nz - 1; + newpbc[2]--; + } else if (box[5] >= nz) { + newbox1[5] = nz - 1; + newbox2[4] = 0; + newbox2[5] = box[5] - nz; + newpbc[2]++; + + // box is not split, drop on RCB tree + // returns np = # of procs it overlaps, including self + // returns proc_overlap = list of proc IDs it overlaps + // add each overlap to overlap list + + } else { + splitflag = 0; + int np = 0; + box_drop_grid(box,0,nprocs-1,np,overlap_procs); + for (m = 0; m < np; m++) { + if (noverlap_list == maxoverlap_list) grow_overlap(); + overlap_list[noverlap_list].proc = overlap_procs[m]; + for (i = 0; i < 6; i++) overlap_list[noverlap_list].box[i] = box[i]; + for (i = 0; i < 3; i++) overlap_list[noverlap_list].pbc[i] = pbc[i]; + noverlap_list++; + } + } + + // recurse with 2 split boxes + + if (splitflag) { + box_drop(newbox1,pbc); + box_drop(newbox2,newpbc); + } +} + +/* ---------------------------------------------------------------------- + recursively drop a box down the RCB tree to find all procs it overlaps with + box = 6 integers = (xlo,xhi,ylo,yhi,zlo,zhi) + each lo/hi value ranges from 0 to N-1 in a dim, N = grid size in that dim + box is guaranteed to be wholly within the global domain + return Np = # of procs, plist = proc IDs +------------------------------------------------------------------------- */ + +void Grid3d::box_drop_grid(int *box, int proclower, int procupper, + int &np, int *plist) +{ + // end recursion when partition is a single proc + // add proclower to plist + + if (proclower == procupper) { + plist[np++] = proclower; + return; + } + + // drop box on each side of cut it extends beyond + // use < and >= criteria so does not include a box it only touches + // procmid = 1st processor in upper half of partition + // = location in tree that stores this cut + // cut = index of first grid cell in upper partition + // dim = 0,1,2 dimension of cut + + int procmid = proclower + (procupper - proclower) / 2 + 1; + int dim = rcbinfo[procmid].dim; + int cut = rcbinfo[procmid].cut; + + if (box[2*dim] < cut) box_drop_grid(box,proclower,procmid-1,np,plist); + if (box[2*dim+1] >= cut) box_drop_grid(box,procmid,procupper,np,plist); +} + +// ---------------------------------------------------------------------- +// miscellaneous methods +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + grow list of swaps by DELTA +------------------------------------------------------------------------- */ + +void Grid3d::grow_swap() +{ + maxswap += DELTA; + swap = (Swap *) memory->srealloc(swap,maxswap*sizeof(Swap),"grid3d:swap"); +} + +/* ---------------------------------------------------------------------- + grow list of overlaps by DELTA +------------------------------------------------------------------------- */ + +void Grid3d::grow_overlap() +{ + maxoverlap_list += DELTA; + overlap_list = (Overlap *) + memory->srealloc(overlap_list,maxoverlap_list*sizeof(Overlap),"grid3d:overlap_list"); +} + +/* ---------------------------------------------------------------------- + deallocate remap data structs +------------------------------------------------------------------------- */ + +void Grid3d::deallocate_remap() +{ + for (int i = 0; i < nsend_remap; i++) + memory->destroy(send_remap[i].packlist); + delete [] send_remap; + + for (int i = 0; i < nrecv_remap; i++) + memory->destroy(recv_remap[i].unpacklist); + delete [] recv_remap; + + if (self_remap) { + memory->destroy(copy_remap.packlist); + memory->destroy(copy_remap.unpacklist); + } +} + +/* ---------------------------------------------------------------------- + create 1d list of offsets into 3d array section (xlo:xhi,ylo:yhi,zlo:zhi) + assume caller's 3d array is allocated as + (fullxlo:fullxhi,fullylo:fullyhi,fullzlo:fullzhi) +------------------------------------------------------------------------- */ + +int Grid3d::indices(int *&list, + int xlo, int xhi, int ylo, int yhi, int zlo, int zhi) +{ + int nmax = (xhi-xlo+1) * (yhi-ylo+1) * (zhi-zlo+1); + memory->create(list,nmax,"grid3d:indices"); + if (nmax == 0) return 0; + + int nx = (fullxhi-fullxlo+1); + int ny = (fullyhi-fullylo+1); + + int n = 0; + int ix,iy,iz; + for (iz = zlo; iz <= zhi; iz++) + for (iy = ylo; iy <= yhi; iy++) + for (ix = xlo; ix <= xhi; ix++) + list[n++] = (iz-fullzlo)*ny*nx + (iy-fullylo)*nx + (ix-fullxlo); + + return nmax; +} + +/* ---------------------------------------------------------------------- + find the comm->procgrid index = which proc owns the igrid index + igrid = grid index (0 to N-1) in dim + n = # of grid points in dim + shift determines position of grid pt within grid cell + shift = 0.5 for cell center, 0.0 for lower-left corner + dim = which dimension (0,1,2) + split = comm->x/y/z split for fractional bounds of each proc domain +------------------------------------------------------------------------- */ + +int Grid3d::proc_index_uniform(int igrid, int n, double shift, int dim, double *split) +{ + int lo,hi; + double fraclo,frachi; + + // loop over # of procs in this dime + // compute the grid bounds for that proc + // if igrid falls within those bounds, return m = proc index + // same logic as in partition_grid() + + int m; + for (m = 0; m < comm->procgrid[dim]; m++) { + fraclo = split[m]; + frachi = split[m+1]; + + lo = static_cast (fraclo * n); + while (lo+shift < fraclo*n) lo++; + hi = static_cast (frachi * n); + if (hi+shift >= frachi*n) hi--; + + if (igrid >= lo && igrid <= hi) break; + } + + return m; +} + +/* ---------------------------------------------------------------------- + compute the grid box owned by proc within tiled decomposition + performed recursively until proclower = procupper = proc + return box = lo/hi bounds of proc's box in 3 dims +------------------------------------------------------------------------- */ + +void Grid3d::partition_tiled(int proc, int proclower, int procupper, int *box) +{ + // end recursion when partition is a single proc + + if (proclower == procupper) return; + + // split processor partition + // procmid = 1st processor in upper half of partition + // = location in tree that stores this cut + // cut = index of first grid cell in upper partition + // dim = 0,1,2 dimension of cut + + int procmid = proclower + (procupper - proclower) / 2 + 1; + int dim = rcbinfo[procmid].dim; + int cut = rcbinfo[procmid].cut; + + // adjust box to reflect which half of partition the proc is in + + if (proc < procmid) { + box[2*dim+1] = cut-1; + partition_tiled(proc,proclower,procmid-1,box); + } else { + box[2*dim] = cut; + partition_tiled(proc,procmid,procupper,box); + } +} diff --git a/src/gridcomm.h b/src/grid3d.h similarity index 57% rename from src/gridcomm.h rename to src/grid3d.h index c13650ab68..97fcf5992a 100644 --- a/src/gridcomm.h +++ b/src/grid3d.h @@ -11,39 +11,75 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#ifndef LMP_GRIDCOMM_H -#define LMP_GRIDCOMM_H +#ifndef LMP_GRID3D_H +#define LMP_GRID3D_H #include "pointers.h" namespace LAMMPS_NS { -class GridComm : protected Pointers { +class Grid3d : protected Pointers { public: enum { KSPACE = 0, PAIR = 1, FIX = 2 }; // calling classes - GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, - int, int, int); - GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, - int, int, int, int, int, int, int, int, int, int); - ~GridComm() override; - void setup(int &, int &); + Grid3d(class LAMMPS *, MPI_Comm, int, int, int); + Grid3d(class LAMMPS *, MPI_Comm, int, int, int, + int, int, int, int, int, int, int, int, int, int, int, int); + ~Grid3d(); + + void set_distance(double); + void set_stencil_grid(int, int); + void set_stencil_atom(int, int); + void set_shift_grid(double); + void set_shift_atom(double, double); + void set_zfactor(double); + void set_caller_grid(int, int, int, int, int, int); + void set_proc_neighs(int, int, int, int, int, int); + + int identical(Grid3d *); + void get_size(int &, int &, int &); + void get_bounds_owned(int &, int &, int &, int &, int &, int &); + void get_bounds_ghost(int &, int &, int &, int &, int &, int &); + + void setup_grid(int &, int &, int &, int &, int &, int &, + int &, int &, int &, int &, int &, int &); + + void setup_comm(int &, int &); int ghost_adjacent(); void forward_comm(int, void *, int, int, int, void *, void *, MPI_Datatype); void reverse_comm(int, void *, int, int, int, void *, void *, MPI_Datatype); - void gather(int, void *, int, int, int, void *, MPI_Datatype); + + void setup_remap(Grid3d *, int &, int &); + void remap(int, void *, int, int, int, void *, void *, MPI_Datatype); + + void read_file(int, void *, FILE *, int, int); + void write_file(int, void *, int, int, int, MPI_Datatype); protected: int me, nprocs; - int layout; // REGULAR or TILED + int layout; // not TILED or TILED, same as Comm class MPI_Comm gridcomm; // communicator for this class // usually world, but MSM calls with subset - // inputs from caller via constructor + // input from caller int nx, ny, nz; // size of global grid in all 3 dims - int inxlo, inxhi; // inclusive extent of my grid chunk - int inylo, inyhi; // 0 <= in <= N-1 + double maxdist; // distance owned atoms can move outside subdomain + int stencil_atom_lo,stencil_atom_hi; // grid cells accessed beyond atom's cell + int stencil_grid_lo,stencil_grid_hi; // grid cells accessed beyond owned cell + double shift_grid; // location of grid point within grid cell + // only affects which proc owns grid cell + double shift_atom_lo,shift_atom_hi;; // max shift applied to atoms + // when mapped to grid cell by caller + // can be different in lo/hi directions + // only affects extent of ghost cells + int zextra; // 1 if extra grid cells in Z, 0 if not + double zfactor; // multiplier on extent of grid in Z direction + + // extent of my owned and ghost cells + + int inxlo, inxhi; // inclusive extent of my grid chunk, 0 <= in <= N-1 + int inylo, inyhi; int inzlo, inzhi; int outxlo, outxhi; // inclusive extent of my grid chunk plus int outylo, outyhi; // ghost cells in all 6 directions @@ -53,7 +89,7 @@ class GridComm : protected Pointers { int fullzlo, fullzhi; // ------------------------------------------- - // internal variables for REGULAR layout + // internal variables for BRICK layout // ------------------------------------------- int procxlo, procxhi; // 6 neighbor procs that adjoin me @@ -82,33 +118,8 @@ class GridComm : protected Pointers { // internal variables for TILED layout // ------------------------------------------- - int *overlap_procs; // length of Nprocs in communicator MPI_Request *requests; // length of max messages this proc receives - // RCB tree of cut info - // each proc contributes one value, except proc 0 - - struct RCBinfo { - int dim; // 0,1,2 = which dim the cut is in - int cut; // grid index of lowest cell in upper half of cut - }; - - RCBinfo *rcbinfo; - - // overlap = a proc whose owned cells overlap with my extended ghost box - // includes overlaps across periodic boundaries, can also be self - - struct Overlap { - int proc; // proc whose owned cells overlap my ghost cells - int box[6]; // box that overlaps otherproc's owned cells - // this box is wholly contained within global grid - int pbc[3]; // PBC offsets to convert box to a portion of my ghost box - // my ghost box may extend beyond global grid - }; - - int noverlap, maxoverlap; - Overlap *overlap; - // request = sent to each proc whose owned cells overlap my ghost cells struct Request { @@ -170,29 +181,89 @@ class GridComm : protected Pointers { Recv *recv; Copy *copy; + // ------------------------------------------- + // internal variables for REMAP operation + // ------------------------------------------- + + MPI_Request *requests_remap; // length of max messages this proc receives + + int nsend_remap, nrecv_remap, self_remap; + Send *send_remap; + Recv *recv_remap; + Copy copy_remap; + + // ------------------------------------------- + // internal variables for OVERLAP operation + // ------------------------------------------- + + int *overlap_procs; // length of Nprocs in communicator + + // BRICK decomposition + + double *xsplit,*ysplit,*zsplit; + int ***grid2proc; + + // TILED decomposition + // RCB tree of cut info + // each proc contributes one value, except proc 0 + + struct RCBinfo { + int dim; // 0,1,2 = which dim the cut is in + int cut; // grid index of lowest cell in upper half of cut + }; + + RCBinfo *rcbinfo; + + // overlap = a proc whose owned cells overlap with my owned or ghost box + // includes overlaps across periodic boundaries, can also be self + + struct Overlap { + int proc; // proc whose cells overlap my cells + int box[6]; // box of my cells which overlap proc's cells + // this box is wholly contained within global grid + int pbc[3]; // PBC offsets to convert my box to a portion of my ghost box + // my ghost box may extend beyond global grid + }; + + int noverlap_list, maxoverlap_list; + Overlap *overlap_list; + // ------------------------------------------- // internal methods // ------------------------------------------- - void initialize(MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int, int, - int, int, int, int, int, int, int, int, int, int, int, int, int); - virtual void setup_regular(int &, int &); - virtual void setup_tiled(int &, int &); - void ghost_box_drop(int *, int *); - void box_drop_grid(int *, int, int, int &, int *); + void initialize(); + void partition_grid(int, double, double, double, int, int &, int &); + void ghost_grid(); + void extract_comm_info(); - int ghost_adjacent_regular(); + virtual void setup_comm_brick(int &, int &); + virtual void setup_comm_tiled(int &, int &); + int ghost_adjacent_brick(); int ghost_adjacent_tiled(); - template void forward_comm_regular(T *, int, int, int, void *, void *, MPI_Datatype); + template void forward_comm_brick(T *, int, int, int, void *, void *, MPI_Datatype); template void forward_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype); - template void reverse_comm_regular(T *, int, int, int, void *, void *, MPI_Datatype); + template void reverse_comm_brick(T *, int, int, int, void *, void *, MPI_Datatype); template void reverse_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype); + template void remap_style(T *, int, int, int, void *, void *, MPI_Datatype); + + template void read_file_style(T *, FILE *, int, int); + template void write_file_style(T *, int, int, int, MPI_Datatype); + + int compute_overlap(int, int *, int *, Overlap *&); + void clean_overlap(); + void box_drop(int *, int *); + void box_drop_grid(int *, int, int, int &, int *); + virtual void grow_swap(); void grow_overlap(); + void deallocate_remap(); int indices(int *&, int, int, int, int, int, int); + int proc_index_uniform(int, int, double, int, double *); + void partition_tiled(int, int, int, int *); }; } // namespace LAMMPS_NS diff --git a/src/gridcomm.cpp b/src/gridcomm.cpp deleted file mode 100644 index ac302869c1..0000000000 --- a/src/gridcomm.cpp +++ /dev/null @@ -1,1267 +0,0 @@ -// clang-format off -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "gridcomm.h" - -#include "comm.h" -#include "error.h" -#include "irregular.h" -#include "pair.h" -#include "kspace.h" -#include "fix.h" -#include "memory.h" - -using namespace LAMMPS_NS; - -enum{REGULAR,TILED}; - -#define DELTA 16 - -/* ---------------------------------------------------------------------- - NOTES - tiled implementation only currently works for RCB, not general tiled - b/c RCB tree is used to find neighboring tiles - if o indices for ghosts are < 0 or hi indices are >= N, - then grid is treated as periodic in that dimension, - communication is done across the periodic boundaries -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - constructor called by all classes except MSM - gcomm = world communicator - gn xyz = size of global grid - i xyz lohi = portion of global grid this proc owns, 0 <= index < N - o xyz lohi = owned grid portion + ghost grid cells needed in all directions - if o indices are < 0 or hi indices are >= N, - then grid is treated as periodic in that dimension, - communication is done across the periodic boundaries -------------------------------------------------------------------------- */ - -GridComm::GridComm(LAMMPS *lmp, MPI_Comm gcomm, - int gnx, int gny, int gnz, - int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, - int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi) - : Pointers(lmp) -{ - if (comm->layout == Comm::LAYOUT_TILED) layout = TILED; - else layout = REGULAR; - - if (layout == REGULAR) { - int (*procneigh)[2] = comm->procneigh; - initialize(gcomm,gnx,gny,gnz, - ixlo,ixhi,iylo,iyhi,izlo,izhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - procneigh[0][0],procneigh[0][1], - procneigh[1][0],procneigh[1][1], - procneigh[2][0],procneigh[2][1]); - } else { - initialize(gcomm,gnx,gny,gnz, - ixlo,ixhi,iylo,iyhi,izlo,izhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - 0,0,0,0,0,0); - } -} - -/* ---------------------------------------------------------------------- - constructor called by MSM - gcomm = world communicator or sub-communicator for a hierarchical grid - flag = 1 if e xyz lohi values = larger grid stored by caller in gcomm = world - flag = 2 if e xyz lohi values = 6 neighbor procs in gcomm - gn xyz = size of global grid - i xyz lohi = portion of global grid this proc owns, 0 <= index < N - o xyz lohi = owned grid portion + ghost grid cells needed in all directions - e xyz lohi for flag = 1: extent of larger grid stored by caller - e xyz lohi for flag = 2: 6 neighbor procs -------------------------------------------------------------------------- */ - -GridComm::GridComm(LAMMPS *lmp, MPI_Comm gcomm, int flag, - int gnx, int gny, int gnz, - int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, - int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi, - int exlo, int exhi, int eylo, int eyhi, int ezlo, int ezhi) - : Pointers(lmp) -{ - if (comm->layout == Comm::LAYOUT_TILED) layout = TILED; - else layout = REGULAR; - - if (flag == 1) { - if (layout == REGULAR) { - // this assumes gcomm = world - int (*procneigh)[2] = comm->procneigh; - initialize(gcomm,gnx,gny,gnz, - ixlo,ixhi,iylo,iyhi,izlo,izhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - exlo,exhi,eylo,eyhi,ezlo,ezhi, - procneigh[0][0],procneigh[0][1], - procneigh[1][0],procneigh[1][1], - procneigh[2][0],procneigh[2][1]); - } else { - initialize(gcomm,gnx,gny,gnz, - ixlo,ixhi,iylo,iyhi,izlo,izhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - exlo,exhi,eylo,eyhi,ezlo,ezhi, - 0,0,0,0,0,0); - } - - } else if (flag == 2) { - if (layout == REGULAR) { - initialize(gcomm,gnx,gny,gnz, - ixlo,ixhi,iylo,iyhi,izlo,izhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - oxlo,oxhi,oylo,oyhi,ozlo,ozhi, - exlo,exhi,eylo,eyhi,ezlo,ezhi); - } else { - error->all(FLERR,"GridComm does not support tiled layout with neighbor procs"); - } - } -} - -/* ---------------------------------------------------------------------- */ - -GridComm::~GridComm() -{ - // regular comm data struct - - for (int i = 0; i < nswap; i++) { - memory->destroy(swap[i].packlist); - memory->destroy(swap[i].unpacklist); - } - memory->sfree(swap); - - // tiled comm data structs - - for (int i = 0; i < nsend; i++) - memory->destroy(send[i].packlist); - memory->sfree(send); - - for (int i = 0; i < nrecv; i++) - memory->destroy(recv[i].unpacklist); - memory->sfree(recv); - - for (int i = 0; i < ncopy; i++) { - memory->destroy(copy[i].packlist); - memory->destroy(copy[i].unpacklist); - } - memory->sfree(copy); - - delete [] requests; -} - -/* ---------------------------------------------------------------------- - store constructor args in local variables -------------------------------------------------------------------------- */ - -void GridComm::initialize(MPI_Comm gcomm, - int gnx, int gny, int gnz, - int ixlo, int ixhi, int iylo, int iyhi, - int izlo, int izhi, - int oxlo, int oxhi, int oylo, int oyhi, - int ozlo, int ozhi, - int fxlo, int fxhi, int fylo, int fyhi, - int fzlo, int fzhi, - int pxlo, int pxhi, int pylo, int pyhi, - int pzlo, int pzhi) -{ - gridcomm = gcomm; - MPI_Comm_rank(gridcomm,&me); - MPI_Comm_size(gridcomm,&nprocs); - - nx = gnx; - ny = gny; - nz = gnz; - - inxlo = ixlo; - inxhi = ixhi; - inylo = iylo; - inyhi = iyhi; - inzlo = izlo; - inzhi = izhi; - - outxlo = oxlo; - outxhi = oxhi; - outylo = oylo; - outyhi = oyhi; - outzlo = ozlo; - outzhi = ozhi; - - fullxlo = fxlo; - fullxhi = fxhi; - fullylo = fylo; - fullyhi = fyhi; - fullzlo = fzlo; - fullzhi = fzhi; - - // for REGULAR layout, proc xyz lohi = my 6 neighbor procs in this MPI_Comm - - if (layout == REGULAR) { - procxlo = pxlo; - procxhi = pxhi; - procylo = pylo; - procyhi = pyhi; - proczlo = pzlo; - proczhi = pzhi; - } - - // internal data initializations - - nswap = maxswap = 0; - swap = nullptr; - - nsend = nrecv = ncopy = 0; - send = nullptr; - recv = nullptr; - copy = nullptr; - requests = nullptr; -} - -/* ---------------------------------------------------------------------- */ - -void GridComm::setup(int &nbuf1, int &nbuf2) -{ - if (layout == REGULAR) setup_regular(nbuf1,nbuf2); - else setup_tiled(nbuf1,nbuf2); -} - -/* ---------------------------------------------------------------------- - setup comm for a regular grid of procs - each proc has 6 neighbors - comm pattern = series of swaps with one of those 6 procs - can be multiple swaps with same proc if ghost extent is large - swap may not be symmetric if both procs do not need same layers of ghosts - all procs perform same # of swaps in a direction, even if some don't need it -------------------------------------------------------------------------- */ - -void GridComm::setup_regular(int &nbuf1, int &nbuf2) -{ - int nsent,sendfirst,sendlast,recvfirst,recvlast; - int sendplanes,recvplanes; - int notdoneme,notdone; - - // notify 6 neighbor procs how many ghost grid planes I need from them - // ghost xyz lo = # of my lower grid planes that proc xyz lo needs as its ghosts - // ghost xyz hi = # of my upper grid planes that proc xyz hi needs as its ghosts - // if this proc is its own neighbor across periodic bounary, value is from self - - int nplanes = inxlo - outxlo; - if (procxlo != me) - MPI_Sendrecv(&nplanes,1,MPI_INT,procxlo,0, - &ghostxhi,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE); - else ghostxhi = nplanes; - - nplanes = outxhi - inxhi; - if (procxhi != me) - MPI_Sendrecv(&nplanes,1,MPI_INT,procxhi,0, - &ghostxlo,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE); - else ghostxlo = nplanes; - - nplanes = inylo - outylo; - if (procylo != me) - MPI_Sendrecv(&nplanes,1,MPI_INT,procylo,0, - &ghostyhi,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE); - else ghostyhi = nplanes; - - nplanes = outyhi - inyhi; - if (procyhi != me) - MPI_Sendrecv(&nplanes,1,MPI_INT,procyhi,0, - &ghostylo,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE); - else ghostylo = nplanes; - - nplanes = inzlo - outzlo; - if (proczlo != me) - MPI_Sendrecv(&nplanes,1,MPI_INT,proczlo,0, - &ghostzhi,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE); - else ghostzhi = nplanes; - - nplanes = outzhi - inzhi; - if (proczhi != me) - MPI_Sendrecv(&nplanes,1,MPI_INT,proczhi,0, - &ghostzlo,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE); - else ghostzlo = nplanes; - - // setup swaps = exchange of grid data with one of 6 neighobr procs - // can be more than one in a direction if ghost region extends beyond neigh proc - // all procs have same swap count, but swapsize npack/nunpack can be empty - - nswap = 0; - - // send own grid pts to -x processor, recv ghost grid pts from +x processor - - nsent = 0; - sendfirst = inxlo; - sendlast = inxhi; - recvfirst = inxhi+1; - notdone = 1; - - while (notdone) { - if (nswap == maxswap) grow_swap(); - - swap[nswap].sendproc = procxlo; - swap[nswap].recvproc = procxhi; - sendplanes = MIN(sendlast-sendfirst+1,ghostxlo-nsent); - swap[nswap].npack = - indices(swap[nswap].packlist, - sendfirst,sendfirst+sendplanes-1,inylo,inyhi,inzlo,inzhi); - - if (procxlo != me) - MPI_Sendrecv(&sendplanes,1,MPI_INT,procxlo,0, - &recvplanes,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE); - else recvplanes = sendplanes; - - swap[nswap].nunpack = - indices(swap[nswap].unpacklist, - recvfirst,recvfirst+recvplanes-1,inylo,inyhi,inzlo,inzhi); - - nsent += sendplanes; - sendfirst += sendplanes; - sendlast += recvplanes; - recvfirst += recvplanes; - nswap++; - - if (nsent < ghostxlo) notdoneme = 1; - else notdoneme = 0; - MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); - } - - // send own grid pts to +x processor, recv ghost grid pts from -x processor - - nsent = 0; - sendfirst = inxlo; - sendlast = inxhi; - recvlast = inxlo-1; - notdone = 1; - - while (notdone) { - if (nswap == maxswap) grow_swap(); - - swap[nswap].sendproc = procxhi; - swap[nswap].recvproc = procxlo; - sendplanes = MIN(sendlast-sendfirst+1,ghostxhi-nsent); - swap[nswap].npack = - indices(swap[nswap].packlist, - sendlast-sendplanes+1,sendlast,inylo,inyhi,inzlo,inzhi); - - if (procxhi != me) - MPI_Sendrecv(&sendplanes,1,MPI_INT,procxhi,0, - &recvplanes,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE); - else recvplanes = sendplanes; - - swap[nswap].nunpack = - indices(swap[nswap].unpacklist, - recvlast-recvplanes+1,recvlast,inylo,inyhi,inzlo,inzhi); - - nsent += sendplanes; - sendfirst -= recvplanes; - sendlast -= sendplanes; - recvlast -= recvplanes; - nswap++; - - if (nsent < ghostxhi) notdoneme = 1; - else notdoneme = 0; - MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); - } - - // send own grid pts to -y processor, recv ghost grid pts from +y processor - - nsent = 0; - sendfirst = inylo; - sendlast = inyhi; - recvfirst = inyhi+1; - notdone = 1; - - while (notdone) { - if (nswap == maxswap) grow_swap(); - - swap[nswap].sendproc = procylo; - swap[nswap].recvproc = procyhi; - sendplanes = MIN(sendlast-sendfirst+1,ghostylo-nsent); - swap[nswap].npack = - indices(swap[nswap].packlist, - outxlo,outxhi,sendfirst,sendfirst+sendplanes-1,inzlo,inzhi); - - if (procylo != me) - MPI_Sendrecv(&sendplanes,1,MPI_INT,procylo,0, - &recvplanes,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE); - else recvplanes = sendplanes; - - swap[nswap].nunpack = - indices(swap[nswap].unpacklist, - outxlo,outxhi,recvfirst,recvfirst+recvplanes-1,inzlo,inzhi); - - nsent += sendplanes; - sendfirst += sendplanes; - sendlast += recvplanes; - recvfirst += recvplanes; - nswap++; - - if (nsent < ghostylo) notdoneme = 1; - else notdoneme = 0; - MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); - } - - // send own grid pts to +y processor, recv ghost grid pts from -y processor - - nsent = 0; - sendfirst = inylo; - sendlast = inyhi; - recvlast = inylo-1; - notdone = 1; - - while (notdone) { - if (nswap == maxswap) grow_swap(); - - swap[nswap].sendproc = procyhi; - swap[nswap].recvproc = procylo; - sendplanes = MIN(sendlast-sendfirst+1,ghostyhi-nsent); - swap[nswap].npack = - indices(swap[nswap].packlist, - outxlo,outxhi,sendlast-sendplanes+1,sendlast,inzlo,inzhi); - - if (procyhi != me) - MPI_Sendrecv(&sendplanes,1,MPI_INT,procyhi,0, - &recvplanes,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE); - else recvplanes = sendplanes; - - swap[nswap].nunpack = - indices(swap[nswap].unpacklist, - outxlo,outxhi,recvlast-recvplanes+1,recvlast,inzlo,inzhi); - - nsent += sendplanes; - sendfirst -= recvplanes; - sendlast -= sendplanes; - recvlast -= recvplanes; - nswap++; - - if (nsent < ghostyhi) notdoneme = 1; - else notdoneme = 0; - MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); - } - - // send own grid pts to -z processor, recv ghost grid pts from +z processor - - nsent = 0; - sendfirst = inzlo; - sendlast = inzhi; - recvfirst = inzhi+1; - notdone = 1; - - while (notdone) { - if (nswap == maxswap) grow_swap(); - - swap[nswap].sendproc = proczlo; - swap[nswap].recvproc = proczhi; - sendplanes = MIN(sendlast-sendfirst+1,ghostzlo-nsent); - swap[nswap].npack = - indices(swap[nswap].packlist, - outxlo,outxhi,outylo,outyhi,sendfirst,sendfirst+sendplanes-1); - - if (proczlo != me) - MPI_Sendrecv(&sendplanes,1,MPI_INT,proczlo,0, - &recvplanes,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE); - else recvplanes = sendplanes; - - swap[nswap].nunpack = - indices(swap[nswap].unpacklist, - outxlo,outxhi,outylo,outyhi,recvfirst,recvfirst+recvplanes-1); - - nsent += sendplanes; - sendfirst += sendplanes; - sendlast += recvplanes; - recvfirst += recvplanes; - nswap++; - - if (nsent < ghostzlo) notdoneme = 1; - else notdoneme = 0; - MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); - } - - // send own grid pts to +z processor, recv ghost grid pts from -z processor - - nsent = 0; - sendfirst = inzlo; - sendlast = inzhi; - recvlast = inzlo-1; - notdone = 1; - - while (notdone) { - if (nswap == maxswap) grow_swap(); - - swap[nswap].sendproc = proczhi; - swap[nswap].recvproc = proczlo; - sendplanes = MIN(sendlast-sendfirst+1,ghostzhi-nsent); - swap[nswap].npack = - indices(swap[nswap].packlist, - outxlo,outxhi,outylo,outyhi,sendlast-sendplanes+1,sendlast); - - if (proczhi != me) - MPI_Sendrecv(&sendplanes,1,MPI_INT,proczhi,0, - &recvplanes,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE); - else recvplanes = sendplanes; - - swap[nswap].nunpack = - indices(swap[nswap].unpacklist, - outxlo,outxhi,outylo,outyhi,recvlast-recvplanes+1,recvlast); - - nsent += sendplanes; - sendfirst -= recvplanes; - sendlast -= sendplanes; - recvlast -= recvplanes; - nswap++; - - if (nsent < ghostzhi) notdoneme = 1; - else notdoneme = 0; - MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm); - } - - // ngrid = max of any forward/reverse pack/unpack grid points - - int ngrid = 0; - for (int i = 0; i < nswap; i++) { - ngrid = MAX(ngrid,swap[i].npack); - ngrid = MAX(ngrid,swap[i].nunpack); - } - - nbuf1 = nbuf2 = ngrid; -} - -/* ---------------------------------------------------------------------- - setup comm for RCB tiled proc domains - each proc has arbitrary # of neighbors that overlap its ghost extent - identify which procs will send me ghost cells, and vice versa - may not be symmetric if both procs do not need same layers of ghosts - comm pattern = post recvs for all my ghosts, send my owned, wait on recvs - no exchanges by dimension, unlike CommTiled forward/reverse comm of particles -------------------------------------------------------------------------- */ - -void GridComm::setup_tiled(int &nbuf1, int &nbuf2) -{ - int i,m; - double xlo,xhi,ylo,yhi,zlo,zhi; - int ghostbox[6],pbc[3]; - - // setup RCB tree of cut info for grid - // access CommTiled to get cut dimension - // cut = this proc's inlo in that dim - // dim is -1 for proc 0, but never accessed - - rcbinfo = (RCBinfo *) - memory->smalloc(nprocs*sizeof(RCBinfo),"GridComm:rcbinfo"); - RCBinfo rcbone; - rcbone.dim = comm->rcbcutdim; - if (rcbone.dim <= 0) rcbone.cut = inxlo; - else if (rcbone.dim == 1) rcbone.cut = inylo; - else if (rcbone.dim == 2) rcbone.cut = inzlo; - MPI_Allgather(&rcbone,sizeof(RCBinfo),MPI_CHAR, - rcbinfo,sizeof(RCBinfo),MPI_CHAR,gridcomm); - - // find overlaps of my extended ghost box with all other procs - // accounts for crossings of periodic boundaries - // noverlap = # of overlaps, including self - // overlap = vector of overlap info using Overlap data struct - - ghostbox[0] = outxlo; - ghostbox[1] = outxhi; - ghostbox[2] = outylo; - ghostbox[3] = outyhi; - ghostbox[4] = outzlo; - ghostbox[5] = outzhi; - - pbc[0] = pbc[1] = pbc[2] = 0; - - memory->create(overlap_procs,nprocs,"GridComm:overlap_procs"); - noverlap = maxoverlap = 0; - overlap = nullptr; - - ghost_box_drop(ghostbox,pbc); - - // send each proc an overlap message - // content: me, index of my overlap, box that overlaps with its owned cells - // ncopy = # of overlaps with myself, across a periodic boundary - - int *proclist; - memory->create(proclist,noverlap,"GridComm:proclist"); - srequest = (Request *) - memory->smalloc(noverlap*sizeof(Request),"GridComm:srequest"); - - int nsend_request = 0; - ncopy = 0; - - for (m = 0; m < noverlap; m++) { - if (overlap[m].proc == me) ncopy++; - else { - proclist[nsend_request] = overlap[m].proc; - srequest[nsend_request].sender = me; - srequest[nsend_request].index = m; - for (i = 0; i < 6; i++) - srequest[nsend_request].box[i] = overlap[m].box[i]; - nsend_request++; - } - } - - auto irregular = new Irregular(lmp); - int nrecv_request = irregular->create_data(nsend_request,proclist,1); - auto rrequest = (Request *) memory->smalloc(nrecv_request*sizeof(Request),"GridComm:rrequest"); - irregular->exchange_data((char *) srequest,sizeof(Request),(char *) rrequest); - irregular->destroy_data(); - - // compute overlaps between received ghost boxes and my owned box - // overlap box used to setup my Send data struct and respond to requests - - send = (Send *) memory->smalloc(nrecv_request*sizeof(Send),"GridComm:send"); - sresponse = (Response *) memory->smalloc(nrecv_request*sizeof(Response),"GridComm:sresponse"); - memory->destroy(proclist); - memory->create(proclist,nrecv_request,"GridComm:proclist"); - - for (m = 0; m < nrecv_request; m++) { - send[m].proc = rrequest[m].sender; - xlo = MAX(rrequest[m].box[0],inxlo); - xhi = MIN(rrequest[m].box[1],inxhi); - ylo = MAX(rrequest[m].box[2],inylo); - yhi = MIN(rrequest[m].box[3],inyhi); - zlo = MAX(rrequest[m].box[4],inzlo); - zhi = MIN(rrequest[m].box[5],inzhi); - send[m].npack = indices(send[m].packlist,xlo,xhi,ylo,yhi,zlo,zhi); - - proclist[m] = rrequest[m].sender; - sresponse[m].index = rrequest[m].index; - sresponse[m].box[0] = xlo; - sresponse[m].box[1] = xhi; - sresponse[m].box[2] = ylo; - sresponse[m].box[3] = yhi; - sresponse[m].box[4] = zlo; - sresponse[m].box[5] = zhi; - } - - nsend = nrecv_request; - - // reply to each Request message with a Response message - // content: index for the overlap on requestor, overlap box on my owned grid - - int nsend_response = nrecv_request; - int nrecv_response = irregular->create_data(nsend_response,proclist,1); - auto rresponse = (Response *) memory->smalloc(nrecv_response*sizeof(Response),"GridComm:rresponse"); - irregular->exchange_data((char *) sresponse,sizeof(Response),(char *) rresponse); - irregular->destroy_data(); - delete irregular; - - // process received responses - // box used to setup my Recv data struct after unwrapping via PBC - // adjacent = 0 if any box of ghost cells does not adjoin my owned cells - - recv = (Recv *) memory->smalloc(nrecv_response*sizeof(Recv),"GridComm:recv"); - adjacent = 1; - - for (i = 0; i < nrecv_response; i++) { - m = rresponse[i].index; - recv[i].proc = overlap[m].proc; - xlo = rresponse[i].box[0] + overlap[m].pbc[0] * nx; - xhi = rresponse[i].box[1] + overlap[m].pbc[0] * nx; - ylo = rresponse[i].box[2] + overlap[m].pbc[1] * ny; - yhi = rresponse[i].box[3] + overlap[m].pbc[1] * ny; - zlo = rresponse[i].box[4] + overlap[m].pbc[2] * nz; - zhi = rresponse[i].box[5] + overlap[m].pbc[2] * nz; - recv[i].nunpack = indices(recv[i].unpacklist,xlo,xhi,ylo,yhi,zlo,zhi); - - if (xlo != inxhi+1 && xhi != inxlo-1 && - ylo != inyhi+1 && yhi != inylo-1 && - zlo != inzhi+1 && zhi != inzlo-1) adjacent = 0; - } - - nrecv = nrecv_response; - - // create Copy data struct from overlaps with self - - copy = (Copy *) memory->smalloc(ncopy*sizeof(Copy),"GridComm:copy"); - - ncopy = 0; - for (m = 0; m < noverlap; m++) { - if (overlap[m].proc != me) continue; - xlo = overlap[m].box[0]; - xhi = overlap[m].box[1]; - ylo = overlap[m].box[2]; - yhi = overlap[m].box[3]; - zlo = overlap[m].box[4]; - zhi = overlap[m].box[5]; - copy[ncopy].npack = indices(copy[ncopy].packlist,xlo,xhi,ylo,yhi,zlo,zhi); - xlo = overlap[m].box[0] + overlap[m].pbc[0] * nx; - xhi = overlap[m].box[1] + overlap[m].pbc[0] * nx; - ylo = overlap[m].box[2] + overlap[m].pbc[1] * ny; - yhi = overlap[m].box[3] + overlap[m].pbc[1] * ny; - zlo = overlap[m].box[4] + overlap[m].pbc[2] * nz; - zhi = overlap[m].box[5] + overlap[m].pbc[2] * nz; - copy[ncopy].nunpack = indices(copy[ncopy].unpacklist,xlo,xhi,ylo,yhi,zlo,zhi); - ncopy++; - } - - // set offsets for received data - - int offset = 0; - for (m = 0; m < nsend; m++) { - send[m].offset = offset; - offset += send[m].npack; - } - - offset = 0; - for (m = 0; m < nrecv; m++) { - recv[m].offset = offset; - offset += recv[m].nunpack; - } - - // length of MPI requests vector is max of nsend, nrecv - - int nrequest = MAX(nsend,nrecv); - requests = new MPI_Request[nrequest]; - - // clean-up - - memory->sfree(rcbinfo); - memory->destroy(proclist); - memory->destroy(overlap_procs); - memory->sfree(overlap); - memory->sfree(srequest); - memory->sfree(rrequest); - memory->sfree(sresponse); - memory->sfree(rresponse); - - // nbuf1 = largest pack or unpack in any Send or Recv or Copy - // nbuf2 = larget of sum of all packs or unpacks in Send or Recv - - nbuf1 = 0; - - for (m = 0; m < ncopy; m++) { - nbuf1 = MAX(nbuf1,copy[m].npack); - nbuf1 = MAX(nbuf1,copy[m].nunpack); - } - - int nbufs = 0; - for (m = 0; m < nsend; m++) { - nbuf1 = MAX(nbuf1,send[m].npack); - nbufs += send[m].npack; - } - - int nbufr = 0; - for (m = 0; m < nrecv; m++) { - nbuf1 = MAX(nbuf1,recv[m].nunpack); - nbufr += recv[m].nunpack; - } - - nbuf2 = MAX(nbufs,nbufr); -} - -/* ---------------------------------------------------------------------- - recursively split a box until it doesn't overlap any periodic boundaries - box = 6 integers = (xlo,xhi,ylo,yhi,zlo,zhi) - each lo/hi value may extend beyonw 0 to N-1 into another periodic image - pbc = flags in each dim of which periodic image the caller box was in - when a box straddles a periodic bounadry, split it in two - when a box does not straddle, drop it down RCB tree - add all the procs it overlaps with to Overlap list -------------------------------------------------------------------------- */ - -void GridComm::ghost_box_drop(int *box, int *pbc) -{ - int i,m; - - // newbox12 and newpbc are initially copies of caller box and pbc - - int newbox1[6],newbox2[6],newpbc[3]; - - for (i = 0; i < 6; i++) newbox1[i] = newbox2[i] = box[i]; - for (i = 0; i < 3; i++) newpbc[i] = pbc[i]; - - // 6 if tests to see if box needs to be split across a periodic boundary - // newbox1 and 2 = new split boxes, newpbc increments current pbc - // final else is no split - - int splitflag = 1; - - if (box[0] < 0) { - newbox1[0] = 0; - newbox2[0] = box[0] + nx; - newbox2[1] = nx - 1; - newpbc[0]--; - } else if (box[1] >= nx) { - newbox1[1] = nx - 1; - newbox2[0] = 0; - newbox2[1] = box[1] - nx; - newpbc[0]++; - } else if (box[2] < 0) { - newbox1[2] = 0; - newbox2[2] = box[2] + ny; - newbox2[3] = ny - 1; - newpbc[1]--; - } else if (box[3] >= ny) { - newbox1[3] = ny - 1; - newbox2[2] = 0; - newbox2[3] = box[3] - ny; - newpbc[1]++; - } else if (box[4] < 0) { - newbox1[4] = 0; - newbox2[4] = box[4] + nz; - newbox2[5] = nz - 1; - newpbc[2]--; - } else if (box[5] >= nz) { - newbox1[5] = nz - 1; - newbox2[4] = 0; - newbox2[5] = box[5] - nz; - newpbc[2]++; - - // box is not split, drop on RCB tree - // returns nprocs = # of procs it overlaps, including self - // returns proc_overlap = list of proc IDs it overlaps - // skip self overlap if no crossing of periodic boundaries - // do not skip self if overlap is in another periodic image - - } else { - splitflag = 0; - int np = 0; - box_drop_grid(box,0,nprocs-1,np,overlap_procs); - for (m = 0; m < np; m++) { - if (noverlap == maxoverlap) grow_overlap(); - if (overlap_procs[m] == me && - pbc[0] == 0 && pbc[1] == 0 && pbc[2] == 0) continue; - overlap[noverlap].proc = overlap_procs[m]; - for (i = 0; i < 6; i++) overlap[noverlap].box[i] = box[i]; - for (i = 0; i < 3; i++) overlap[noverlap].pbc[i] = pbc[i]; - noverlap++; - } - } - - // recurse with 2 split boxes - - if (splitflag) { - ghost_box_drop(newbox1,pbc); - ghost_box_drop(newbox2,newpbc); - } -} - -/* ---------------------------------------------------------------------- - recursively drop a box down the RCB tree to find all procs it overlaps with - box = 6 integers = (xlo,xhi,ylo,yhi,zlo,zhi) - each lo/hi value ranges from 0 to N-1 in a dim, N = grid size in that dim - box is guaranteed to be wholly within the global domain - return Np = # of procs, plist = proc IDs -------------------------------------------------------------------------- */ - -void GridComm::box_drop_grid(int *box, int proclower, int procupper, - int &np, int *plist) -{ - // end recursion when partition is a single proc - // add proclower to plist - - if (proclower == procupper) { - plist[np++] = proclower; - return; - } - - // drop box on each side of cut it extends beyond - // use < and >= criteria so does not include a box it only touches - // procmid = 1st processor in upper half of partition - // = location in tree that stores this cut - // cut = index of first grid cell in upper partition - // dim = 0,1,2 dimension of cut - - int procmid = proclower + (procupper - proclower) / 2 + 1; - int dim = rcbinfo[procmid].dim; - int cut = rcbinfo[procmid].cut; - - if (box[2*dim] < cut) box_drop_grid(box,proclower,procmid-1,np,plist); - if (box[2*dim+1] >= cut) box_drop_grid(box,procmid,procupper,np,plist); -} - -/* ---------------------------------------------------------------------- - check if all procs only need ghost info from adjacent procs - return 1 if yes, 0 if no -------------------------------------------------------------------------- */ - -int GridComm::ghost_adjacent() -{ - if (layout == REGULAR) return ghost_adjacent_regular(); - return ghost_adjacent_tiled(); -} - -/* ---------------------------------------------------------------------- - adjacent = 0 if a proc's ghost xyz lohi values exceed its subdomain size - return 0 if adjacent=0 for any proc, else 1 -------------------------------------------------------------------------- */ - -int GridComm::ghost_adjacent_regular() -{ - adjacent = 1; - if (ghostxlo > inxhi-inxlo+1) adjacent = 0; - if (ghostxhi > inxhi-inxlo+1) adjacent = 0; - if (ghostylo > inyhi-inylo+1) adjacent = 0; - if (ghostyhi > inyhi-inylo+1) adjacent = 0; - if (ghostzlo > inzhi-inzlo+1) adjacent = 0; - if (ghostzhi > inzhi-inzlo+1) adjacent = 0; - - int adjacent_all; - MPI_Allreduce(&adjacent,&adjacent_all,1,MPI_INT,MPI_MIN,gridcomm); - return adjacent_all; -} - -/* ---------------------------------------------------------------------- - adjacent = 0 if a proc's received ghosts were flagged - as non-adjacent in setup_tiled() - return 0 if adjacent=0 for any proc, else 1 -------------------------------------------------------------------------- */ - -int GridComm::ghost_adjacent_tiled() -{ - int adjacent_all; - MPI_Allreduce(&adjacent,&adjacent_all,1,MPI_INT,MPI_MIN,gridcomm); - return adjacent_all; -} - -/* ---------------------------------------------------------------------- - forward comm of my owned cells to other's ghost cells -------------------------------------------------------------------------- */ - -void GridComm::forward_comm(int caller, void *ptr, int nper, int nbyte, int which, - void *buf1, void *buf2, MPI_Datatype datatype) -{ - if (layout == REGULAR) { - if (caller == KSPACE) - forward_comm_regular((KSpace *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == PAIR) - forward_comm_regular((Pair *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == FIX) - forward_comm_regular((Fix *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - } else { - if (caller == KSPACE) - forward_comm_tiled((KSpace *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == PAIR) - forward_comm_tiled((Pair *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == FIX) - forward_comm_tiled((Fix *) ptr,nper,nbyte, - which,buf1,buf2,datatype); - } -} - -/* ---------------------------------------------------------------------- - forward comm on regular grid of procs via list of swaps with 6 neighbor procs -------------------------------------------------------------------------- */ - -template < class T > -void GridComm:: -forward_comm_regular(T *ptr, int nper, int /*nbyte*/, int which, - void *buf1, void *buf2, MPI_Datatype datatype) -{ - int m; - MPI_Request request; - - for (m = 0; m < nswap; m++) { - if (swap[m].sendproc == me) - ptr->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist); - else - ptr->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist); - - if (swap[m].sendproc != me) { - if (swap[m].nunpack) MPI_Irecv(buf2,nper*swap[m].nunpack,datatype, - swap[m].recvproc,0,gridcomm,&request); - if (swap[m].npack) MPI_Send(buf1,nper*swap[m].npack,datatype, - swap[m].sendproc,0,gridcomm); - if (swap[m].nunpack) MPI_Wait(&request,MPI_STATUS_IGNORE); - } - - ptr->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist); - } -} - -/* ---------------------------------------------------------------------- - forward comm on tiled grid decomp via Send/Recv lists of each neighbor proc -------------------------------------------------------------------------- */ - -template < class T > -void GridComm:: -forward_comm_tiled(T *ptr, int nper, int nbyte, int which, - void *buf1, void *vbuf2, MPI_Datatype datatype) -{ - int i,m,offset; - - auto buf2 = (char *) vbuf2; - - // post all receives - - for (m = 0; m < nrecv; m++) { - offset = nper * recv[m].offset * nbyte; - MPI_Irecv((void *) &buf2[offset],nper*recv[m].nunpack,datatype, - recv[m].proc,0,gridcomm,&requests[m]); - } - - // perform all sends to other procs - - for (m = 0; m < nsend; m++) { - ptr->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist); - MPI_Send(buf1,nper*send[m].npack,datatype,send[m].proc,0,gridcomm); - } - - // perform all copies to self - - for (m = 0; m < ncopy; m++) { - ptr->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist); - ptr->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist); - } - - // unpack all received data - - for (i = 0; i < nrecv; i++) { - MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE); - offset = nper * recv[m].offset * nbyte; - ptr->unpack_forward_grid(which,(void *) &buf2[offset], - recv[m].nunpack,recv[m].unpacklist); - } -} - -/* ---------------------------------------------------------------------- - reverse comm of my ghost cells to sum to owner cells -------------------------------------------------------------------------- */ - -void GridComm::reverse_comm(int caller, void *ptr, int nper, int nbyte, int which, - void *buf1, void *buf2, MPI_Datatype datatype) -{ - if (layout == REGULAR) { - if (caller == KSPACE) - reverse_comm_regular((KSpace *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == PAIR) - reverse_comm_regular((Pair *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == FIX) - reverse_comm_regular((Fix *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - } else { - if (caller == KSPACE) - reverse_comm_tiled((KSpace *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == PAIR) - reverse_comm_tiled((Pair *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - else if (caller == FIX) - reverse_comm_tiled((Fix *) ptr,nper,nbyte,which, - buf1,buf2,datatype); - } -} - -/* ---------------------------------------------------------------------- - reverse comm on regular grid of procs via list of swaps with 6 neighbor procs -------------------------------------------------------------------------- */ - -template < class T > -void GridComm:: -reverse_comm_regular(T *ptr, int nper, int /*nbyte*/, int which, - void *buf1, void *buf2, MPI_Datatype datatype) -{ - int m; - MPI_Request request; - - for (m = nswap-1; m >= 0; m--) { - if (swap[m].recvproc == me) - ptr->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist); - else - ptr->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist); - - if (swap[m].recvproc != me) { - if (swap[m].npack) MPI_Irecv(buf2,nper*swap[m].npack,datatype, - swap[m].sendproc,0,gridcomm,&request); - if (swap[m].nunpack) MPI_Send(buf1,nper*swap[m].nunpack,datatype, - swap[m].recvproc,0,gridcomm); - if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE); - } - - ptr->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist); - } -} - -/* ---------------------------------------------------------------------- - reverse comm on tiled grid decomp via Send/Recv lists of each neighbor proc -------------------------------------------------------------------------- */ - -template < class T > -void GridComm:: -reverse_comm_tiled(T *ptr, int nper, int nbyte, int which, - void *buf1, void *vbuf2, MPI_Datatype datatype) -{ - int i,m,offset; - - auto buf2 = (char *) vbuf2; - - // post all receives - - for (m = 0; m < nsend; m++) { - offset = nper * send[m].offset * nbyte; - MPI_Irecv((void *) &buf2[offset],nper*send[m].npack,datatype, - send[m].proc,0,gridcomm,&requests[m]); - } - - // perform all sends to other procs - - for (m = 0; m < nrecv; m++) { - ptr->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist); - MPI_Send(buf1,nper*recv[m].nunpack,datatype,recv[m].proc,0,gridcomm); - } - - // perform all copies to self - - for (m = 0; m < ncopy; m++) { - ptr->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist); - ptr->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist); - } - - // unpack all received data - - for (i = 0; i < nsend; i++) { - MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE); - offset = nper * send[m].offset * nbyte; - ptr->unpack_reverse_grid(which,(void *) &buf2[offset], - send[m].npack,send[m].packlist); - } -} - -/* ---------------------------------------------------------------------- - gather global grid values to proc 0, one grid chunk at a time - proc 0 pings each proc for its grid chunk - pack/unpack operations are performed by caller via callbacks - caller can decide whether to store chunks, output them, etc -------------------------------------------------------------------------- */ - -void GridComm::gather(int /*caller*/, void *ptr, int nper, int nbyte, - int which, void *buf, MPI_Datatype datatype) -{ - int me = comm->me; - Fix *fptr = (Fix *) ptr; - - // maxsize = max grid data owned by any proc - - int mysize = (inxhi-inxlo+1) * (inyhi-inylo+1) * (inzhi-inzlo+1); - mysize *= nper; - int maxsize; - MPI_Allreduce(&mysize,&maxsize,1,MPI_INT,MPI_MAX,world); - - // pack my data via callback to caller - - char *mybuf; - if (me == 0) memory->create(mybuf,maxsize*nbyte,"GridComm:mybuf"); - else memory->create(mybuf,mysize*nbyte,"GridComm:mybuf"); - fptr->pack_gather_grid(which,mybuf); - - // ping each proc for its data - // unpack into full buffer via callback to caller - - int xlo,xhi,ylo,yhi,zlo,zhi,tmp; - int bounds[6]; - - if (me == 0) { - MPI_Status status; - MPI_Request request; - - for (int iproc = 0; iproc < nprocs; iproc++) { - if (iproc) { - MPI_Irecv(mybuf,maxsize,datatype,iproc,0,world,&request); - MPI_Send(&tmp,0,MPI_INT,iproc,0,world); - MPI_Wait(&request,&status); - MPI_Recv(bounds,6,MPI_INT,iproc,0,world,&status); - xlo = bounds[0]; - xhi = bounds[1]; - ylo = bounds[2]; - yhi = bounds[3]; - zlo = bounds[4]; - zhi = bounds[5]; - } else { - xlo = inxlo; - xhi = inxhi; - ylo = inylo; - yhi = inyhi; - zlo = inzlo; - zhi = inzhi; - } - - fptr->unpack_gather_grid(which,mybuf,buf,xlo,xhi,ylo,yhi,zlo,zhi); - } - - } else { - MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE); - MPI_Rsend(mybuf,mysize,datatype,0,0,world); - bounds[0] = inxlo; - bounds[1] = inxhi; - bounds[2] = inylo; - bounds[3] = inyhi; - bounds[4] = inzlo; - bounds[5] = inzhi; - MPI_Send(bounds,6,MPI_INT,0,0,world); - } - - memory->destroy(mybuf); -} - -/* ---------------------------------------------------------------------- - create swap stencil for grid own/ghost communication - swaps covers all 3 dimensions and both directions - swaps cover multiple iterations in a direction if need grid pts - from further away than nearest-neighbor proc - same swap list used by forward and reverse communication -------------------------------------------------------------------------- */ - -void GridComm::grow_swap() -{ - maxswap += DELTA; - swap = (Swap *) memory->srealloc(swap,maxswap*sizeof(Swap),"GridComm:swap"); -} - -/* ---------------------------------------------------------------------- - create swap stencil for grid own/ghost communication - swaps covers all 3 dimensions and both directions - swaps cover multiple iterations in a direction if need grid pts - from further away than nearest-neighbor proc - same swap list used by forward and reverse communication -------------------------------------------------------------------------- */ - -void GridComm::grow_overlap() -{ - maxoverlap += DELTA; - overlap = (Overlap *) - memory->srealloc(overlap,maxoverlap*sizeof(Overlap),"GridComm:overlap"); -} - -/* ---------------------------------------------------------------------- - create 1d list of offsets into 3d array section (xlo:xhi,ylo:yhi,zlo:zhi) - assume 3d array is allocated as - (fullxlo:fullxhi,fullylo:fullyhi,fullzlo:fullzhi) -------------------------------------------------------------------------- */ - -int GridComm::indices(int *&list, - int xlo, int xhi, int ylo, int yhi, int zlo, int zhi) -{ - int nmax = (xhi-xlo+1) * (yhi-ylo+1) * (zhi-zlo+1); - memory->create(list,nmax,"GridComm:indices"); - if (nmax == 0) return 0; - - int nx = (fullxhi-fullxlo+1); - int ny = (fullyhi-fullylo+1); - - int n = 0; - int ix,iy,iz; - for (iz = zlo; iz <= zhi; iz++) - for (iy = ylo; iy <= yhi; iy++) - for (ix = xlo; ix <= xhi; ix++) - list[n++] = (iz-fullzlo)*ny*nx + (iy-fullylo)*nx + (ix-fullxlo); - - return nmax; -} diff --git a/src/image.cpp b/src/image.cpp index 8c503adf92..1c23939781 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -815,26 +815,34 @@ void Image::draw_triangle(double *x, double *y, double *z, double *surfaceColor) double s1[3], s2[3], s3[3]; double c1[3], c2[3]; + // for grid cell viz: + // using <= if test can leave single-pixel gaps between 2 tris + // using < if test fixes it + // suggested by Nathan Fabian, Nov 2022 + MathExtra::sub3 (zlocal, xlocal, s1); MathExtra::sub3 (ylocal, xlocal, s2); MathExtra::sub3 (p, xlocal, s3); MathExtra::cross3 (s1, s2, c1); MathExtra::cross3 (s1, s3, c2); - if (MathExtra::dot3 (c1, c2) <= 0) continue; + if (MathExtra::dot3 (c1, c2) < 0) continue; + //if (MathExtra::dot3 (c1, c2) <= 0) continue; MathExtra::sub3 (xlocal, ylocal, s1); MathExtra::sub3 (zlocal, ylocal, s2); MathExtra::sub3 (p, ylocal, s3); MathExtra::cross3 (s1, s2, c1); MathExtra::cross3 (s1, s3, c2); - if (MathExtra::dot3 (c1, c2) <= 0) continue; + if (MathExtra::dot3 (c1, c2) < 0) continue; + //if (MathExtra::dot3 (c1, c2) <= 0) continue; MathExtra::sub3 (ylocal, zlocal, s1); MathExtra::sub3 (xlocal, zlocal, s2); MathExtra::sub3 (p, zlocal, s3); MathExtra::cross3 (s1, s2, c1); MathExtra::cross3 (s1, s3, c2); - if (MathExtra::dot3 (c1, c2) <= 0) continue; + if (MathExtra::dot3 (c1, c2) < 0) continue; + //if (MathExtra::dot3 (c1, c2) <= 0) continue; double cNormal[3]; cNormal[0] = MathExtra::dot3(camRight, normal); @@ -981,7 +989,6 @@ void Image::compute_SSAO() double minPeak = -1; double peakLen = 0.0; - int stepsTaken = 1; while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) { if (ind < 0 || ind >= (width*height)) { break; @@ -1001,7 +1008,6 @@ void Image::compute_SSAO() ind += large; err -= 1.0; } - stepsTaken ++; } if (peakLen > 0) { diff --git a/src/image.h b/src/image.h index 8ab5b17efa..51a0acc61c 100644 --- a/src/image.h +++ b/src/image.h @@ -34,6 +34,11 @@ class Image : protected Pointers { double *boxcolor; // color to draw box outline with int background[3]; // RGB values of background + double ambientColor[3]; // light color settings (adjustable by caller) + double keyLightColor[3]; + double fillLightColor[3]; + double backLightColor[3]; + Image(class LAMMPS *, int); ~Image() override; void buffers(); @@ -80,19 +85,19 @@ class Image : protected Pointers { // constant view params double FOV; - double ambientColor[3]; + //double ambientColor[3]; double keyLightTheta; double keyLightPhi; - double keyLightColor[3]; + //double keyLightColor[3]; double fillLightTheta; double fillLightPhi; - double fillLightColor[3]; + //double fillLightColor[3]; double backLightTheta; double backLightPhi; - double backLightColor[3]; + //double backLightColor[3]; double specularHardness; double specularIntensity; diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp index ade49dd8e4..40b7f6b249 100644 --- a/src/imbalance_neigh.cpp +++ b/src/imbalance_neigh.cpp @@ -17,8 +17,6 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" using namespace LAMMPS_NS; diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index b78e1ab5ca..9aa20d236e 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -20,7 +20,6 @@ #include "memory.h" #include "neighbor.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/info.cpp b/src/info.cpp index 1e1e8122aa..cd1b2eddf6 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -63,7 +63,9 @@ #endif #if defined(__linux__) +#include #include +#include #endif namespace LAMMPS_NS { @@ -1185,11 +1187,10 @@ bool Info::has_accelerator_feature(const std::string &package, } if (category == "api") { #if defined(_OPENMP) - if (setting == "openmp") return true; + return setting == "openmp"; #else - if (setting == "serial") return true; + return setting == "serial"; #endif - return false; } } #endif @@ -1198,7 +1199,7 @@ bool Info::has_accelerator_feature(const std::string &package, if (category == "precision") { if (setting == "double") return true; else if (setting == "mixed") return true; - else if (setting == "single")return true; + else if (setting == "single") return true; else return false; } if (category == "api") { diff --git a/src/input.cpp b/src/input.cpp index f18ef1efb8..e653704ae3 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1434,10 +1434,8 @@ void Input::comm_style() } else if (strcmp(arg[0],"tiled") == 0) { if (comm->style == Comm::TILED) return; Comm *oldcomm = comm; - if (lmp->kokkos) comm = new CommTiledKokkos(lmp,oldcomm); else comm = new CommTiled(lmp,oldcomm); - delete oldcomm; } else error->all(FLERR,"Unknown comm_style argument: {}", arg[0]); } diff --git a/src/kspace.cpp b/src/kspace.cpp index ca5bbd8716..583df478e7 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -429,31 +429,6 @@ void KSpace::lamda2xvector(double *lamda, double *v) v[2] = h[2]*lamda[2]; } -/* ---------------------------------------------------------------------- - convert a sphere in box coords to an ellipsoid in lamda (0-1) - coords and return the tight (axis-aligned) bounding box, does not - preserve vector magnitude see: - http://www.loria.fr/~shornus/ellipsoid-bbox.html (no longer online) and - https://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html -------------------------------------------------------------------------- */ - -void KSpace::kspacebbox(double r, double *b) -{ - double *h = domain->h; - double lx,ly,lz,xy,xz,yz; - lx = h[0]; - ly = h[1]; - lz = h[2]; - yz = h[3]; - xz = h[4]; - xy = h[5]; - - b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + - xy*xy*yz*yz)/(lx*ly*lz); - b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz); - b[2] = r/lz; -} - /* ---------------------------------------------------------------------- modify parameters of the KSpace style ------------------------------------------------------------------------- */ diff --git a/src/kspace.h b/src/kspace.h index 5cfa1dc5f3..6cc8f89138 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -113,7 +113,6 @@ class KSpace : protected Pointers { void x2lamdaT(double *, double *); void lamda2xT(double *, double *); void lamda2xvector(double *, double *); - void kspacebbox(double, double *); // public so can be called by commands that change charge @@ -124,7 +123,7 @@ class KSpace : protected Pointers { virtual void settings(int, char **){}; virtual void init() = 0; virtual void setup() = 0; - virtual void setup_grid(){}; + virtual void reset_grid(){}; virtual void compute(int, int) = 0; virtual void compute_group_group(int, int, int){}; diff --git a/src/label_map.cpp b/src/label_map.cpp index e1cde7cae4..67b1ae480d 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -17,7 +17,6 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "memory.h" #include diff --git a/src/lammps.cpp b/src/lammps.cpp index 5e9fed61b7..cc32578f22 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -527,7 +527,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : // warn against using I/O redirection in parallel runs if ((inflag == 0) && (universe->nprocs > 1)) error->warning(FLERR, "Using I/O redirection is unreliable with parallel runs. " - "Better use -in switch to read input file."); + "Better to use the -in switch to read input files."); utils::flush_buffers(this); } diff --git a/src/lattice.cpp b/src/lattice.cpp index 53f4996581..edb482cfac 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -53,14 +53,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style == NONE) { if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 arguments but found {}", narg); - // Domain creates a default lattice of style "none" - // before Force class is instantiated, just use atof() in that case - - if (force) - xlattice = ylattice = zlattice = utils::numeric(FLERR,arg[1],false,lmp); - else - xlattice = ylattice = zlattice = atof(arg[1]); - + xlattice = ylattice = zlattice = utils::numeric(FLERR,arg[1],false,lmp); if (xlattice <= 0.0) error->all(FLERR, "Invalid lattice none argument: {}", arg[1]); return; } diff --git a/src/library.cpp b/src/library.cpp index 1e3c96cdcf..2c16cc6615 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -685,7 +685,7 @@ void lammps_commands_string(void *handle, const char *str) \verbatim embed:rst This number may be very large when running large simulations across -multiple processors. Depending on compile time choices, LAMMPS may be +multiple processes. Depending on compile time choices, LAMMPS may be using either 32-bit or a 64-bit integer to store this number. For portability this function returns thus a double precision floating point number, which can represent up to a 53-bit signed @@ -2263,7 +2263,7 @@ int lammps_set_variable(void *handle, char *name, char *str) // Library functions for scatter/gather operations of data // ---------------------------------------------------------------------- -/** Gather the named atom-based entity for all atoms across all processors, +/** Gather the named atom-based entity for all atoms across all processes, * in order. * \verbatim embed:rst @@ -2282,6 +2282,8 @@ x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], :math:`\dots`); *natoms*), as queried by :cpp:func:`lammps_get_natoms`, :cpp:func:`lammps_extract_global`, or :cpp:func:`lammps_extract_setting`. +This function is not compatible with ``-DLAMMPS_BIGBIG``. + \endverbatim * * \param handle pointer to a previously created LAMMPS instance @@ -2301,7 +2303,8 @@ x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], :math:`\dots`); Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data) +void lammps_gather_atoms(void *handle, const char *name, int type, int count, + void *data) { auto lmp = (LAMMPS *) handle; @@ -2415,7 +2418,7 @@ void lammps_gather_atoms(void *handle, char *name, int type, int count, void *da END_CAPTURE } -/** Gather the named atom-based entity for all atoms across all processors, +/** Gather the named atom-based entity for all atoms across all processes, * unordered. * \verbatim embed:rst @@ -2432,12 +2435,14 @@ of atoms, use :cpp:func:`lammps_gather_atoms_subset`. The *data* array will be in groups of *count* values, with *natoms* groups total, but not in order by atom ID (e.g., if *name* is *x* and *count* -is 3, then *data* might be something like = x[10][0], x[10][1], x[10][2], +is 3, then *data* might be something like x[10][0], x[10][1], x[10][2], x[2][0], x[2][1], x[2][2], x[4][0], :math:`\dots`); *data* must be pre-allocated by the caller to length (*count* :math:`\times` *natoms*), as queried by :cpp:func:`lammps_get_natoms`, :cpp:func:`lammps_extract_global`, or :cpp:func:`lammps_extract_setting`. +This function is not compatible with ``-DLAMMPS_BIGBIG``. + \endverbatim * * \param handle: pointer to a previously created LAMMPS instance @@ -2456,7 +2461,8 @@ queried by :cpp:func:`lammps_get_natoms`, Allgather Nlocal atoms from each proc into data ------------------------------------------------------------------------- */ -void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data) +void lammps_gather_atoms_concat(void *handle, const char *name, int type, + int count, void *data) { auto lmp = (LAMMPS *) handle; @@ -2599,6 +2605,8 @@ x[100][2], x[57][0], x[57][1], x[57][2], x[210][0], :math:`\dots`); *data* must be pre-allocated by the caller to length (*count* :math:`\times` *ndata*). +This function is not compatible with ``-DLAMMPS_BIGBIG``. + \endverbatim * * \param handle: pointer to a previously created LAMMPS instance @@ -2621,8 +2629,8 @@ x[100][2], x[57][0], x[57][1], x[57][2], x[210][0], :math:`\dots`); Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, - int ndata, int *ids, void *data) +void lammps_gather_atoms_subset(void *handle, const char *name, int type, + int count, int ndata, int *ids, void *data) { auto lmp = (LAMMPS *) handle; @@ -2745,20 +2753,22 @@ void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, END_CAPTURE } -/** Scatter the named atom-based entities in *data* to all processors. +/** Scatter the named atom-based entities in *data* to all processes. * \verbatim embed:rst This subroutine takes data stored in a one-dimensional array supplied by the -user and scatters them to all atoms on all processors. The data must be +user and scatters them to all atoms on all processes. The data must be ordered by atom ID, with the requirement that the IDs be consecutive. Use :cpp:func:`lammps_scatter_atoms_subset` to scatter data for some (or all) atoms, unordered. The *data* array needs to be ordered in groups of *count* values, sorted by atom ID (e.g., if *name* is *x* and *count* = 3, then -*data* = x[0][0], x[0][1], x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], -:math:`\dots`); *data* must be of length (*count* :math:`\times` *natoms*). +*data* = {x[0][0], x[0][1], x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], +:math:`\dots`}); *data* must be of length (*count* :math:`\times` *natoms*). + +This function is not compatible with ``-DLAMMPS_BIGBIG``. \endverbatim * @@ -2768,7 +2778,7 @@ atom ID (e.g., if *name* is *x* and *count* = 3, then * \param count number of per-atom values (e.g., 1 for *type* or *charge*, * 3 for *x* or *f*); use *count* = 3 with *image* if you have * a single image flag packed into (*x*,*y*,*z*) components. - * \param data per-atom values packed in a 1-dimensional array of length + * \param data per-atom values packed in a one-dimensional array of length * *natoms* \* *count*. * */ @@ -2778,7 +2788,8 @@ atom ID (e.g., if *name* is *x* and *count* = 3, then loop over Natoms, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data) +void lammps_scatter_atoms(void *handle, const char *name, int type, int count, + void *data) { auto lmp = (LAMMPS *) handle; @@ -2879,12 +2890,12 @@ void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *d } /** Scatter the named atom-based entities in *data* from a subset of atoms - * to all processors. + * to all processes. * \verbatim embed:rst This subroutine takes data stored in a one-dimensional array supplied by the -user and scatters them to a subset of atoms on all processors. The array +user and scatters them to a subset of atoms on all processes. The array *data* contains data associated with atom IDs, but there is no requirement that the IDs be consecutive, as they are provided in a separate array. Use :cpp:func:`lammps_scatter_atoms` to scatter data for all atoms, in order. @@ -2895,6 +2906,8 @@ to be the array {x[1][0], x[1][1], x[1][2], x[100][0], x[100][1], x[100][2], x[57][0], x[57][1], x[57][2]}, then *count* = 3, *ndata* = 3, and *ids* would be {1, 100, 57}. +This function is not compatible with ``-DLAMMPS_BIGBIG``. + \endverbatim * * \param handle: pointer to a previously created LAMMPS instance @@ -2928,8 +2941,8 @@ be {1, 100, 57}. loop over Ndata, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, - int ndata, int *ids, void *data) +void lammps_scatter_atoms_subset(void *handle, const char *name, int type, + int count, int ndata, int *ids, void *data) { auto lmp = (LAMMPS *) handle; @@ -3146,6 +3159,43 @@ void lammps_gather_bonds(void *handle, void *data) END_CAPTURE } +/** Gather the named per-atom, per-atom fix, per-atom compute, or fix property/atom-based entities + * from all processes, in order by atom ID. + * +\verbatim embed:rst + +This subroutine gathers data from all processes and stores them in a one-dimensional array +allocated by the user. The array *data* will be ordered by atom ID, which requires consecutive IDs +(1 to *natoms*\ ). If you need a similar array but for non-consecutive atom IDs, see +:cpp:func:`lammps_gather_concat`; for a similar array but for a subset of atoms, see +:cpp:func:`lammps_gather_subset`. + +The *data* array will be ordered in groups of *count* values, sorted by atom ID (e.g., if *name* is +*x*, then *data* is {x[0][0], x[0][1], x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], +:math:`\dots`}); *data* must be pre-allocated by the caller to the correct length +(*count*\ :math:`{}\times{}`\ *natoms*), as queried by :cpp:func:`lammps_get_natoms`, +:cpp:func:`lammps_extract_global`, or :cpp:func:`lammps_extract_setting`. + +This function will return an error if fix or compute data are requested and the fix or compute ID +given does not have per-atom data. + +This function is not compatible with ``-DLAMMPS_BIGBIG``. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param name desired quantity (e.g., "x" or "f" for atom properties, "f_id" for per-atom fix + * data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + * property/atom vectors with *count* = 1, "d2_name" or "i2_name" for fix + * property/atom vectors with *count* > 1) + * \param type 0 for ``int`` values, 1 for ``double`` values + * \param count number of per-atom values (e.g., 1 for *type* or *charge*, 3 for *x* or *f*); + * use *count* = 3 with *image* if you want the image flags unpacked into + * (*x*,*y*,*z*) components. + * \param data per-atom values packed into a one-dimensional array of length + * *natoms* \* *count*. + * + */ /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) gather the named atom-based entity for all atoms @@ -3172,7 +3222,7 @@ void lammps_gather_bonds(void *handle, void *data) Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_gather(void *handle, char *name, int type, int count, void *data) +void lammps_gather(void *handle, const char *name, int type, int count, void *data) { auto lmp = (LAMMPS *) handle; @@ -3381,6 +3431,44 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data) END_CAPTURE } +/** Gather the named per-atom, per-atom fix, per-atom compute, or fix property/atom-based entities + * from all processes, unordered. + * +\verbatim embed:rst + +This subroutine gathers data for all atoms and stores them in a one-dimensional array allocated by +the user. The data will be a concatenation of chunks from each processor's owned atoms, in +whatever order the atoms are in on each processor. This process has no requirement that the atom +IDs be consecutive. If you need the ID of each atom, you can do another call to either +:cpp:func:`lammps_gather_atoms_concat` or :cpp:func:`lammps_gather_concat` with *name* set to +``id``. If you have consecutive IDs and want the data to be in order, use +:cpp:func:`lammps_gather`; for a similar array but for a subset of atoms, use +:cpp:func:`lammps_gather_subset`. + +The *data* array will be in groups of *count* values, with *natoms* groups total, but not in order +by atom ID (e.g., if *name* is *x* and *count* is 3, then *data* might be something like +{x[10][0], x[10][1], x[10][2], x[2][0], x[2][1], x[2][2], x[4][0], :math:`\dots`}); *data* must be +pre-allocated by the caller to length (*count* :math:`\times` *natoms*), as queried by +:cpp:func:`lammps_get_natoms`, :cpp:func:`lammps_extract_global`, or +:cpp:func:`lammps_extract_setting`. + +This function is not compatible with ``-DLAMMPS_BIGBIG``. + +\endverbatim + * + * \param handle: pointer to a previously created LAMMPS instance + * \param name: desired quantity (e.g., "x" or "f" for atom properties, "f_id" for per-atom fix + * data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + * property/atom vectors with count = 1, "d2_name" or "i2_name" for fix + * property/atom vectors with count > 1) + * \param type: 0 for ``int`` values, 1 for ``double`` values + * \param count: number of per-atom values (e.g., 1 for *type* or *charge*, 3 for *x* or *f*); + * use *count* = 3 with *image* if you want the image flags unpacked into + * (*x*,*y*,*z*) components. + * \param data: per-atom values packed into a one-dimensional array of length + * *natoms* \* *count*. + * + */ /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) gather the named atom-based entity for all atoms @@ -3407,7 +3495,8 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data) Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_gather_concat(void *handle, char *name, int type, int count, void *data) +void lammps_gather_concat(void *handle, const char *name, int type, int count, + void *data) { auto lmp = (LAMMPS *) handle; @@ -3633,6 +3722,41 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d END_CAPTURE } +/** Gather the named per-atom, per-atom fix, per-atom compute, or fix property/atom-based entities + * from all processes for a subset of atoms. + * +\verbatim embed:rst + +This subroutine gathers data for the requested atom IDs and stores them in a one-dimensional array +allocated by the user. The data will be ordered by atom ID, but there is no requirement that the +IDs be consecutive. If you wish to return a similar array for *all* the atoms, use +:cpp:func:`lammps_gather` or :cpp:func:`lammps_gather_concat`. + +The *data* array will be in groups of *count* values, sorted by atom ID in the same order as the +array *ids* (e.g., if *name* is *x*, *count* = 3, and *ids* is {100, 57, 210}, then *data* might +look like {x[100][0], x[100][1], x[100][2], x[57][0], x[57][1], x[57][2], x[210][0], +:math:`\dots`}); *ids* must be provided by the user with length *ndata*, and *data* must be +pre-allocated by the caller to length (*count*\ :math:`{}\times{}`\ *ndata*). + +This function is not compatible with ``-DLAMMPS_BIGBIG``. + +\endverbatim + * + * \param handle: pointer to a previously created LAMMPS instance + * \param name desired quantity (e.g., "x" or "f" for atom properties, "f_id" for per-atom fix + * data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + * property/atom vectors with *count* = 1, "d2_name" or "i2_name" for fix + * property/atom vectors with *count* > 1) + * \param type 0 for ``int`` values, 1 for ``double`` values + * \param count number of per-atom values (e.g., 1 for *type* or *charge*, 3 for *x* or *f*); + * use *count* = 3 with *image* if you want the image flags unpacked into + * (*x*,*y*,*z*) components. + * \param ndata: number of atoms for which to return data (can be all of them) + * \param ids: list of *ndata* atom IDs for which to return data + * \param data per-atom values packed into a one-dimensional array of length + * *ndata* \* *count*. + * + */ /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) gather the named atom-based entity for all atoms @@ -3659,9 +3783,8 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_gather_subset(void *handle, char *name, - int type, int count, - int ndata, int *ids, void *data) +void lammps_gather_subset(void *handle, const char *name, int type, int count, + int ndata, int *ids, void *data) { auto lmp = (LAMMPS *) handle; @@ -3884,6 +4007,37 @@ void lammps_gather_subset(void *handle, char *name, END_CAPTURE } +/** Scatter the named per-atom, per-atom fix, per-atom compute, or fix property/atom-based + * entity in *data* to all processes. + * +\verbatim embed:rst + +This subroutine takes data stored in a one-dimensional array supplied by the user and scatters +them to all atoms on all processes. The data must be ordered by atom ID, with the requirement that +the IDs be consecutive. Use :cpp:func:`lammps_scatter_subset` to scatter data for some (or all) +atoms, unordered. + +The *data* array needs to be ordered in groups of *count* values, sorted by atom ID (e.g., if +*name* is *x* and *count* = 3, then *data* = {x[0][0], x[0][1], x[0][2], x[1][0], x[1][1], +x[1][2], x[2][0], :math:`\dots`}); *data* must be of length (*count* :math:`\times` *natoms*). + +This function is not compatible with ``-DLAMMPS_BIGBIG``. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param name desired quantity (e.g., "x" or "f" for atom properties, "f_id" for per-atom fix + * data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + * property/atom vectors with *count* = 1, "d2_name" or "i2_name" for fix + * property/atom vectors with *count* > 1) + * \param type 0 for ``int`` values, 1 for ``double`` values + * \param count number of per-atom values (e.g., 1 for *type* or *charge*, + * 3 for *x* or *f*); use *count* = 3 with *image* if you have + * a single image flag packed into (*x*,*y*,*z*) components. + * \param data per-atom values packed in a one-dimensional array of length + * *natoms* \* *count*. + * + */ /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) scatter the named atom-based entity in data to all atoms @@ -3908,7 +4062,8 @@ void lammps_gather_subset(void *handle, char *name, Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_scatter(void *handle, char *name, int type, int count, void *data) +void lammps_scatter(void *handle, const char *name, int type, int count, + void *data) { auto lmp = (LAMMPS *) handle; @@ -4103,6 +4258,42 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data) END_CAPTURE } +/** Scatter the named per-atom, per-atom fix, per-atom compute, or fix property/atom-based + * entities in *data* from a subset of atoms to all processes. + * +\verbatim embed:rst + +This subroutine takes data stored in a one-dimensional array supplied by the +user and scatters them to a subset of atoms on all processes. The array +*data* contains data associated with atom IDs, but there is no requirement that +the IDs be consecutive, as they are provided in a separate array. +Use :cpp:func:`lammps_scatter` to scatter data for all atoms, in order. + +The *data* array needs to be organized in groups of *count* values, with the +groups in the same order as the array *ids*. For example, if you want *data* +to be the array {x[1][0], x[1][1], x[1][2], x[100][0], x[100][1], x[100][2], +x[57][0], x[57][1], x[57][2]}, then *count* = 3, *ndata* = 3, and *ids* would +be {1, 100, 57}. + +This function is not compatible with ``-DLAMMPS_BIGBIG``. + +\endverbatim + * + * \param handle: pointer to a previously created LAMMPS instance + * \param name desired quantity (e.g., "x" or "f" for atom properties, "f_id" for per-atom fix + * data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + * property/atom vectors with *count* = 1, "d2_name" or "i2_name" for fix + * property/atom vectors with *count* > 1) + * \param type: 0 for ``int`` values, 1 for ``double`` values + * \param count: number of per-atom values (e.g., 1 for *type* or *charge*, + * 3 for *x* or *f*); use *count* = 3 with "image" if you want + * single image flags unpacked into (*x*,*y*,*z*) + * \param ndata: number of atoms listed in *ids* and *data* arrays + * \param ids: list of *ndata* atom IDs to scatter data to + * \param data per-atom values packed in a 1-dimensional array of length + * *ndata* \* *count*. + * + */ /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) scatter the named atom-based entity in data to a subset of atoms @@ -4125,7 +4316,7 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data) loop over Ndata, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -void lammps_scatter_subset(void *handle, char *name,int type, int count, +void lammps_scatter_subset(void *handle, const char *name,int type, int count, int ndata, int *ids, void *data) { auto lmp = (LAMMPS *) handle; diff --git a/src/library.h b/src/library.h index f0f8448b79..9cd2f34d73 100644 --- a/src/library.h +++ b/src/library.h @@ -181,23 +181,23 @@ int lammps_set_variable(void *, char *, char *); * Library functions for scatter/gather operations of data * ---------------------------------------------------------------------- */ -void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data); -void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data); -void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, - void *data); -void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data); -void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, - void *data); +void lammps_gather_atoms(void *handle, const char *name, int type, int count, void *data); +void lammps_gather_atoms_concat(void *handle, const char *name, int type, int count, void *data); +void lammps_gather_atoms_subset(void *handle, const char *name, int type, int count, int ndata, + int *ids, void *data); +void lammps_scatter_atoms(void *handle, const char *name, int type, int count, void *data); +void lammps_scatter_atoms_subset(void *handle, const char *name, int type, int count, int ndata, + int *ids, void *data); void lammps_gather_bonds(void *handle, void *data); -void lammps_gather(void *handle, char *name, int type, int count, void *data); -void lammps_gather_concat(void *handle, char *name, int type, int count, void *data); -void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, - void *data); -void lammps_scatter(void *handle, char *name, int type, int count, void *data); -void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, - void *data); +void lammps_gather(void *handle, const char *name, int type, int count, void *data); +void lammps_gather_concat(void *handle, const char *name, int type, int count, void *data); +void lammps_gather_subset(void *handle, const char *name, int type, int count, int ndata, + int *ids, void *data); +void lammps_scatter(void *handle, const char *name, int type, int count, void *data); +void lammps_scatter_subset(void *handle, const char *name, int type, int count, int ndata, + int *ids, void *data); #if !defined(LAMMPS_BIGBIG) int lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, diff --git a/src/math_extra.cpp b/src/math_extra.cpp index 571e801035..83e548f79f 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -577,8 +577,8 @@ void inertia_triangle(double *idiag, double *quat, double /*mass*/, } /* ---------------------------------------------------------------------- - Build rotation matrix for a small angle rotation around the X axis - ------------------------------------------------------------------------- */ + build rotation matrix for a small angle rotation around the X axis +------------------------------------------------------------------------- */ void BuildRxMatrix(double R[3][3], const double angle) { @@ -592,8 +592,8 @@ void BuildRxMatrix(double R[3][3], const double angle) } /* ---------------------------------------------------------------------- - Build rotation matrix for a small angle rotation around the Y axis - ------------------------------------------------------------------------- */ + build rotation matrix for a small angle rotation around the Y axis +------------------------------------------------------------------------- */ void BuildRyMatrix(double R[3][3], const double angle) { @@ -607,8 +607,8 @@ void BuildRyMatrix(double R[3][3], const double angle) } /* ---------------------------------------------------------------------- - Build rotation matrix for a small angle rotation around the Z axis - ------------------------------------------------------------------------- */ + build rotation matrix for a small angle rotation around the Z axis +------------------------------------------------------------------------- */ void BuildRzMatrix(double R[3][3], const double angle) { @@ -621,6 +621,31 @@ void BuildRzMatrix(double R[3][3], const double angle) R[2][0] = 0.0; R[2][1] = 0.0; R[2][2] = 1.0; } +/* ---------------------------------------------------------------------- + convert a sphere in box coords to an ellipsoid in triclinic lamda (0-1) coords + h[6] = domain->h for size and shape of triclinic box + radius = radius of sphere in box coords + return dist[3] = tight (axis-aligned) bounding box in triclinic lamda coords + see: http://www.loria.fr/~shornus/ellipsoid-bbox.html (no longer online) + https://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html +------------------------------------------------------------------------- */ + +void tribbox(double *h, double radius, double *dist) +{ + double lx = h[0]; + double ly = h[1]; + double lz = h[2]; + double yz = h[3]; + double xz = h[4]; + double xy = h[5]; + + dist[0] = radius * sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + + lz*lz*xy*xy + xy*xy*yz*yz) / (lx*ly*lz); + dist[1] = radius * sqrt(lz*lz + yz*yz) / (ly*lz); + dist[2] = radius / lz; +} + /* ---------------------------------------------------------------------- */ + } diff --git a/src/math_extra.h b/src/math_extra.h index b04a2bdfbb..1efacea463 100644 --- a/src/math_extra.h +++ b/src/math_extra.h @@ -119,6 +119,11 @@ void inertia_ellipsoid(double *shape, double *quat, double mass, double *inertia void inertia_line(double length, double theta, double mass, double *inertia); void inertia_triangle(double *v0, double *v1, double *v2, double mass, double *inertia); void inertia_triangle(double *idiag, double *quat, double mass, double *inertia); + +// triclinic bounding box of a spher + +void tribbox(double *, double, double *); + } // namespace MathExtra /* ---------------------------------------------------------------------- diff --git a/src/memory.h b/src/memory.h index ae5eb94408..7d6217b04a 100644 --- a/src/memory.h +++ b/src/memory.h @@ -37,6 +37,10 @@ class Memory : protected Pointers { for these other cases, use smalloc/srealloc/sfree directly ------------------------------------------------------------------------- */ +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 1d array ------------------------------------------------------------------------- */ @@ -92,6 +96,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 1d array with index from nlo to nhi inclusive cannot grow it @@ -125,6 +133,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 2d array ------------------------------------------------------------------------- */ @@ -201,6 +213,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 2d array with a ragged 2nd dimension ------------------------------------------------------------------------- */ @@ -260,6 +276,10 @@ class Memory : protected Pointers { return array; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 2d array with 2nd index from n2lo to n2hi inclusive cannot grow it @@ -297,6 +317,57 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + create a 2d array with both indices offset + 1st index from n1lo to n1hi inclusive + 2nd index from n2lo to n2hi inclusive + cannot grow it +------------------------------------------------------------------------- */ + + template + TYPE **create2d_offset(TYPE **&array, int n1lo, int n1hi, int n2lo, int n2hi, + const char *name) + { + if (n1lo > n1hi || n2lo > n2hi) return nullptr; + + int n1 = n1hi - n1lo + 1; + int n2 = n2hi - n2lo + 1; + create(array, n1, n2, name); + + for (int i = 0; i < n1; i++) array[i] -= n2lo; + array -= n1lo; + return array; + } + + template + TYPE ***create2d_offset(TYPE ***& /*array*/, int /*n1lo*/, int /*n1hi*/, int /*n2lo*/, + int /*n2hi*/, const char *name) + { + fail(name); + return nullptr; + } + + /* ---------------------------------------------------------------------- + free a 2d array with both indices offset +------------------------------------------------------------------------- */ + + template + void destroy2d_offset(TYPE **&array, int n1_offset, int n2_offset) + { + if (array == nullptr) return; + sfree(&array[n1_offset][n2_offset]); + sfree(&array[n1_offset]); + array = nullptr; + } + +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 3d array ------------------------------------------------------------------------- */ @@ -390,6 +461,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 3d array with 1st index from n1lo to n1hi inclusive cannot grow it @@ -427,6 +502,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 3d array with all 3 indices offset 1st index from n1lo to n1hi inclusive @@ -475,6 +554,57 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + create a 3d array with indices 1,2 offset, but not last + 1st index from n1lo to n1hi inclusive + 2nd index from n2lo to n2hi inclusive + cannot grow it +------------------------------------------------------------------------- */ + + template + TYPE ***create3d_offset_last(TYPE ***&array, int n1lo, int n1hi, + int n2lo, int n2hi, int n3, + const char *name) + { + if (n1lo > n1hi || n2lo > n2hi || n3 < 0) return nullptr; + + int n1 = n1hi - n1lo + 1; + int n2 = n2hi - n2lo + 1; + create(array,n1,n2,n3,name); + + for (int i = 0; i < n1; i++) array[i] -= n2lo; + array -= n1lo; + return array; + } + + template + TYPE ***create3d_offset_last(TYPE ****& /*array*/, int /*n1lo*/, int /*n1hi*/, + int /*n2lo*/, int /*n2hi*/, int /*n3*/, + const char *name) + {fail(name); return nullptr;} + +/* ---------------------------------------------------------------------- + free a 3d array with indices 1,2 offset, but not last +------------------------------------------------------------------------- */ + + template + void destroy3d_offset_last(TYPE ***&array, int n1_offset, int n2_offset) + { + if (array == nullptr) return; + sfree(&array[n1_offset][n2_offset][0]); + sfree(&array[n1_offset][n2_offset]); + sfree(&array[n1_offset]); + array = nullptr; + } + +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 4d array ------------------------------------------------------------------------- */ @@ -589,8 +719,12 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- - create a 4d array with indices 2,3,4 offset + create a 4d array with indices 2,3,4 offset, but not first 2nd index from n2lo to n2hi inclusive 3rd index from n3lo to n3hi inclusive 4th index from n4lo to n4hi inclusive @@ -625,7 +759,7 @@ class Memory : protected Pointers { } /* ---------------------------------------------------------------------- - free a 4d array with indices 2,3,4 offset + free a 4d array with indices 2,3,4 offset, but not first ------------------------------------------------------------------------- */ template @@ -639,11 +773,15 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- - create a 4d array with indices 1,2,3 offset - 1st index from n1lo to n2hi inclusive - 2nd index from n3lo to n3hi inclusive - 3rd index from n4lo to n4hi inclusive + create a 4d array with indices 1,2,3 offset, but not last + 1st index from n1lo to n1hi inclusive + 2nd index from n2lo to n2hi inclusive + 3rd index from n3lo to n3hi inclusive cannot grow it ------------------------------------------------------------------------- */ @@ -675,7 +813,7 @@ class Memory : protected Pointers { } /* ---------------------------------------------------------------------- - free a 4d array with indices 1,2,3 offset + free a 4d array with indices 1,2,3 offset, but not last ------------------------------------------------------------------------- */ template @@ -689,6 +827,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 5d array ------------------------------------------------------------------------- */ @@ -758,6 +900,10 @@ class Memory : protected Pointers { array = nullptr; } +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- +// ------------------------------------------------------------------------- + /* ---------------------------------------------------------------------- memory usage of arrays, including pointers ------------------------------------------------------------------------- */ diff --git a/src/modify.cpp b/src/modify.cpp index 20fc46a775..bd62b03597 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -791,6 +791,19 @@ int Modify::min_reset_ref() return itmpall; } +/* ---------------------------------------------------------------------- + reset grids for any Fix or Compute that uses distributed grids + called by load balancer when proc sub-domains change +------------------------------------------------------------------------- */ + +void Modify::reset_grid() +{ + for (int i = 0; i < nfix; i++) + if (fix[i]->pergrid_flag) fix[i]->reset_grid(); + for (int i = 0; i < ncompute; i++) + if (compute[i]->pergrid_flag) compute[i]->reset_grid(); +} + /* ---------------------------------------------------------------------- add a new fix or replace one with same ID ------------------------------------------------------------------------- */ @@ -925,8 +938,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix) // if yes, pass state info to the Fix so it can reset itself for (int i = 0; i < nfix_restart_global; i++) - if (strcmp(id_restart_global[i], fix[ifix]->id) == 0 && - strcmp(style_restart_global[i], fix[ifix]->style) == 0) { + if ((strcmp(id_restart_global[i], fix[ifix]->id) == 0) && + (utils::strip_style_suffix(fix[ifix]->style, lmp) == style_restart_global[i])) { fix[ifix]->restart(state_restart_global[i]); used_restart_global[i] = 1; fix[ifix]->restart_reset = 1; @@ -1448,9 +1461,10 @@ void Modify::write_restart(FILE *fp) n = strlen(fix[i]->id) + 1; fwrite(&n, sizeof(int), 1, fp); fwrite(fix[i]->id, sizeof(char), n, fp); - n = strlen(fix[i]->style) + 1; + auto fix_style = utils::strip_style_suffix(fix[i]->style, lmp); + n = fix_style.size() + 1; fwrite(&n, sizeof(int), 1, fp); - fwrite(fix[i]->style, sizeof(char), n, fp); + fwrite(fix_style.c_str(), sizeof(char), n, fp); } fix[i]->write_restart(fp); } diff --git a/src/modify.h b/src/modify.h index 994f8ad724..7a3f54c277 100644 --- a/src/modify.h +++ b/src/modify.h @@ -17,7 +17,6 @@ #include "pointers.h" #include -#include namespace LAMMPS_NS { @@ -101,6 +100,8 @@ class Modify : protected Pointers { virtual int min_dof(); virtual int min_reset_ref(); + void reset_grid(); + Fix *add_fix(int, char **, int trysuffix = 1); Fix *add_fix(const std::string &, int trysuffix = 1); Fix *replace_fix(const char *, int, char **, int trysuffix = 1); diff --git a/src/pair.h b/src/pair.h index 18cf372377..73fa7e4d29 100644 --- a/src/pair.h +++ b/src/pair.h @@ -203,6 +203,8 @@ class Pair : protected Pointers { virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} + virtual void reset_grid() {} + virtual void pack_forward_grid(int, void *, int, int *) {} virtual void unpack_forward_grid(int, void *, int, int *) {} virtual void pack_reverse_grid(int, void *, int, int *) {} diff --git a/src/pair_table.cpp b/src/pair_table.cpp index e8a7530d6b..3e293cb414 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -398,6 +398,9 @@ void PairTable::read_table(Table *tb, char *file, char *keyword) reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { line = reader.next_line(); + if (!line) + error->one(FLERR, "Data missing when parsing pair table '{}' line {} of {}.", keyword, i + 1, + tb->ninput); try { ValueTokenizer values(line); values.next_int(); diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index 3e4785b2fb..c62479d1c4 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -21,7 +21,6 @@ #include "comm.h" #include "error.h" #include "memory.h" -#include "neigh_list.h" #include "neighbor.h" #include diff --git a/src/platform.cpp b/src/platform.cpp index 2d9c3aa6a8..861e3d7722 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -16,6 +16,8 @@ * the "utils" namespace with convenience and utility functions. */ #include "platform.h" + +#include "fmt/format.h" #include "text_file_reader.h" #include "utils.h" diff --git a/src/pointers.h b/src/pointers.h index 494daa8ffb..09efa49cbc 100644 --- a/src/pointers.h +++ b/src/pointers.h @@ -28,6 +28,7 @@ #include // IWYU pragme: export #include // IWYU pragma: export #include // IWYU pragma: export +#include // IWYU pragma: export #include "fmt/format.h" // IWYU pragma: export #include "lammps.h" // IWYU pragma: export diff --git a/src/random_mars.cpp b/src/random_mars.cpp index fc5418146a..8f1105e0d9 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -187,7 +187,7 @@ double RanMars::besselexp(double theta, double alpha, double cp) void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) { - int mode,index,oldindex,newvalue,nflip,which,niter; + int mode,index,oldindex,newvalue,nflip,which; int active[2],first[2]; int newactive[2],newfirst[2],newlast[2]; bigint nmark,nflipall; @@ -209,8 +209,6 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) if (nmine > 0) next[nmine-1] = -1; nmark = 0; - niter = 0; - while (nmark != ntarget) { // choose to ADD or SUBTRACT from current nmark @@ -285,13 +283,6 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) if (mode == ADD) nmark += nflipall; else if (mode == SUBTRACT) nmark -= nflipall; - - niter++; - - // DEBUG output of stats - - //if (comm->me == 0) printf("%d %ld %ld %g %ld\n", - // niter,nmark,nactiveall,thresh,nflipall); } } diff --git a/src/read_data.cpp b/src/read_data.cpp index 5317a4217a..31289cdd82 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -41,6 +41,7 @@ #include #include +#include #include using namespace LAMMPS_NS; @@ -550,6 +551,8 @@ void ReadData::command(int narg, char **arg) // only done if firstpass and not first data file if (firstpass && addflag != NONE) { + double oldboxlo[3] = { domain->boxlo[0], domain->boxlo[1] , domain->boxlo[2]}; + double oldboxhi[3] = { domain->boxhi[0], domain->boxhi[1] , domain->boxhi[2]}; domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]); domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]); domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]); @@ -557,6 +560,25 @@ void ReadData::command(int narg, char **arg) domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]); domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]); + // check of box has changed. If yes, warn about non-zero image flags + if ((oldboxlo[0] != domain->boxlo[0]) || (oldboxlo[1] != domain->boxlo[1]) || + (oldboxlo[2] != domain->boxlo[2]) || (oldboxhi[0] != domain->boxhi[0]) || + (oldboxhi[1] != domain->boxhi[1]) || (oldboxhi[2] != domain->boxhi[2])) { + int iflag = 1; + for (int i=0; i < atom->nlocal; ++i) { + int xbox = (atom->image[i] & IMGMASK) - IMGMAX; + int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX; + if (xbox != 0) iflag = 1; + if (ybox != 0) iflag = 1; + if (zbox != 0) iflag = 1; + } + int flag_all; + MPI_Allreduce(&iflag,&flag_all, 1, MPI_INT, MPI_SUM, world); + if ((flag_all > 0) && (comm->me == 0)) + error->warning(FLERR,"Non-zero image flags with growing box leads to bad coordinates"); + } + // NOTE: not sure what to do about tilt value in subsequent data files //if (triclinic) { // domain->xy = xy; domain->xz = xz; domain->yz = yz; diff --git a/src/read_restart.cpp b/src/read_restart.cpp index d4b455aaf9..aa9f5fe8ee 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -769,7 +769,7 @@ void ReadRestart::header() argcopy[i] = read_string(); atom->create_avec(style,nargcopy,argcopy,1); if (comm->me ==0) - utils::logmesg(lmp," restoring atom style {} from restart\n",style); + utils::logmesg(lmp," restoring atom style {} from restart\n",atom->atom_style); for (int i = 0; i < nargcopy; i++) delete[] argcopy[i]; delete[] argcopy; delete[] style; diff --git a/src/reader_native.cpp b/src/reader_native.cpp index e2bc74d64a..3e7d01550d 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -19,6 +19,7 @@ #include "tokenizer.h" #include +#include #include using namespace LAMMPS_NS; diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index a84bb61242..5aa4eb5d6c 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -16,7 +16,6 @@ #include "domain.h" #include "error.h" #include "input.h" -#include "update.h" #include "variable.h" #include @@ -198,39 +197,33 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) if (r_r > rc_r) { // sort the values - int sorting[3] = {0, 1, 2}; - double axes[3] = {c, b, a}; - double coords[3] = {fabs(x[2] - zc), fabs(x[1] - yc), fabs(x[0] - xc)}; + double axes[3] = {a,b,c}; + double coords[3] = {fabs(x[0] - xc), fabs(x[1] - yc), fabs(x[2] - zc)}; - if (axes[1] < axes[0]) { - sorting[0] = 1; - sorting[1] = 0; - axes[0] = b; - axes[1] = c; - } - - if (axes[2] < axes[1]) { - int ti = sorting[2]; - sorting[2] = sorting[1]; - sorting[1] = ti; - double td = axes[2]; - axes[2] = axes[1]; - axes[1] = td; - if (axes[1] < axes[0]) ti = sorting[1]; - sorting[1] = sorting[0]; - sorting[0] = ti; - td = axes[1]; - axes[1] = axes[0]; - axes[0] = td; - } + int min, max; + if (axes[0] < axes[1]) { + min = 0; + max = 1; + } else { + min = 1; + max = 0; + } + if (axes[min] > axes[2]) { + min = 2; + } + if (axes[max] < axes[2]) { + max = 2; + } + int mid = 3 - min - max; + int sorting[3] = {min, mid, max}; double x0[3]; contact[0].r = - DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], - coords[sorting[0]], x0[2], x0[1], x0[0]); - contact[0].delx = copysign(x0[sorting[2]], x[0] - xc) + xc; - contact[0].dely = copysign(x0[sorting[1]], x[1] - yc) + yc; - contact[0].delz = copysign(x0[sorting[0]], x[2] - zc) + zc; + DistancePointEllipsoid(axes[sorting[2]], axes[sorting[1]], axes[sorting[0]], coords[sorting[2]], coords[sorting[1]], + coords[sorting[0]], x0[sorting[2]], x0[sorting[1]], x0[sorting[0]]); + contact[0].delx = x[0] - (copysign(x0[sorting[2]], x[0] - xc) + xc); + contact[0].dely = x[1] - (copysign(x0[sorting[1]], x[1] - yc) + yc); + contact[0].delz = x[2] - (copysign(x0[sorting[0]], x[2] - zc) + zc); // contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; @@ -255,12 +248,12 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) double x0, x1; if (a >= b) { contact[0].r = DistancePointEllipse(a, b, fabs(x[0] - xc), fabs(x[1] - yc), x0, x1); - contact[0].delx = copysign(x0, x[0] - xc) + xc; - contact[0].dely = copysign(x1, x[1] - yc) + yc; + contact[0].delx = x[0] - (copysign(x0, x[0] - xc) + xc); + contact[0].dely = x[1] - (copysign(x1, x[1] - yc) + yc); } else { contact[0].r = DistancePointEllipse(b, a, fabs(x[1] - yc), fabs(x[0] - xc), x0, x1); - contact[0].delx = copysign(x1, x[0] - xc) + xc; - contact[0].dely = copysign(x0, x[1] - yc) + yc; + contact[0].delx = x[0] - (copysign(x1, x[0] - xc) + xc); + contact[0].dely = x[1] - (copysign(x0, x[1] - yc) + yc); } contact[0].delz = 0; // contact[0].radius = -radius; @@ -299,39 +292,33 @@ int RegEllipsoid::surface_exterior(double *x, double cutoff) if (r_r < rc_r) { // sort the values - int sorting[3] = {0, 1, 2}; - double axes[3] = {c, b, a}; - double coords[3] = {fabs(x[2] - zc), fabs(x[1] - yc), fabs(x[0] - xc)}; + double axes[3] = {a,b,c}; + double coords[3] = {fabs(x[0] - xc), fabs(x[1] - yc), fabs(x[2] - zc)}; - if (axes[1] < axes[0]) { - sorting[0] = 1; - sorting[1] = 0; - axes[0] = b; - axes[1] = c; + int min, max; + if (axes[0] < axes[1]) { + min = 0; + max = 1; + } else { + min = 1; + max = 0; } - - if (axes[2] < axes[1]) { - int ti = sorting[2]; - sorting[2] = sorting[1]; - sorting[1] = ti; - double td = axes[2]; - axes[2] = axes[1]; - axes[1] = td; - if (axes[1] < axes[0]) ti = sorting[1]; - sorting[1] = sorting[0]; - sorting[0] = ti; - td = axes[1]; - axes[1] = axes[0]; - axes[0] = td; + if (axes[min] > axes[2]) { + min = 2; } + if (axes[max] < axes[2]) { + max = 2; + } + int mid = 3 - min - max; + int sorting[3] = {min, mid, max}; double x0[3]; contact[0].r = - DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], - coords[sorting[0]], x0[2], x0[1], x0[0]); - contact[0].delx = copysign(x0[sorting[2]], x[0] - xc) + xc; - contact[0].dely = copysign(x0[sorting[1]], x[1] - yc) + yc; - contact[0].delz = copysign(x0[sorting[0]], x[2] - zc) + zc; + DistancePointEllipsoid(axes[sorting[2]], axes[sorting[1]], axes[sorting[0]], coords[sorting[2]], coords[sorting[1]], + coords[sorting[0]], x0[sorting[2]], x0[sorting[1]], x0[sorting[0]]); + contact[0].delx = x[0] - (copysign(x0[sorting[2]], x[0] - xc) + xc); + contact[0].dely = x[1] - (copysign(x0[sorting[1]], x[1] - yc) + yc); + contact[0].delz = x[2] - (copysign(x0[sorting[0]], x[2] - zc) + zc); // contact[0].radius = radius; contact[0].iwall = 0; contact[0].varflag = 1; @@ -356,12 +343,12 @@ int RegEllipsoid::surface_exterior(double *x, double cutoff) double x0, x1; if (a >= b) { contact[0].r = DistancePointEllipse(a, b, fabs(x[0] - xc), fabs(x[1] - yc), x0, x1); - contact[0].delx = copysign(x0, x[0] - xc) + xc; - contact[0].dely = copysign(x1, x[1] - yc) + yc; + contact[0].delx = x[0] - (copysign(x0, x[0] - xc) + xc); + contact[0].dely = x[1] - (copysign(x1, x[1] - yc) + yc); } else { contact[0].r = DistancePointEllipse(b, a, fabs(x[1] - yc), fabs(x[0] - xc), x0, x1); - contact[0].delx = copysign(x1, x[0] - xc) + xc; - contact[0].dely = copysign(x0, x[1] - yc) + yc; + contact[0].delx = x[0] - (copysign(x1, x[0] - xc) + xc); + contact[0].dely = x[1] - (copysign(x0, x[1] - yc) + yc); } contact[0].delz = 0; // contact[0].radius = radius; diff --git a/src/reset_atoms_id.cpp b/src/reset_atoms_id.cpp index 26685f1972..c0fce95326 100644 --- a/src/reset_atoms_id.cpp +++ b/src/reset_atoms_id.cpp @@ -43,7 +43,9 @@ static int compare_coords(const int, const int, void *); /* ---------------------------------------------------------------------- */ -ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp) {} +ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp) { + binlo = binhi = -1; +} /* ---------------------------------------------------------------------- */ @@ -480,6 +482,9 @@ int ResetAtomsID::sort_bins(int n, char *inbuf, int &flag, int *&proclist, char bigint binlo = rptr->binlo; bigint binhi = rptr->binhi; + if ((binlo < 0) || (binhi < 0)) + error->one(FLERR, "Called sort_bins without previous setup of bins"); + // nbins = my subset of bins from binlo to binhi-1 // initialize linked lists of my Rvous atoms in each bin diff --git a/src/reset_atoms_image.cpp b/src/reset_atoms_image.cpp index 5f02ced963..56a1bf9f99 100644 --- a/src/reset_atoms_image.cpp +++ b/src/reset_atoms_image.cpp @@ -25,7 +25,6 @@ #include "variable.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/reset_atoms_mol.cpp b/src/reset_atoms_mol.cpp index ee4c28136f..66dd886059 100644 --- a/src/reset_atoms_mol.cpp +++ b/src/reset_atoms_mol.cpp @@ -39,9 +39,11 @@ ResetAtomsMol::ResetAtomsMol(LAMMPS *lmp) : Command(lmp), cfa(nullptr), cca(null compressflag = 1; singleflag = 0; offset = -1; + groupbit = group->bitmask[0]; idfrag.clear(); idchunk.clear(); + nchunk = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/text_file_reader.h b/src/text_file_reader.h index a725a6f81b..cc62471f66 100644 --- a/src/text_file_reader.h +++ b/src/text_file_reader.h @@ -21,6 +21,8 @@ #include "tokenizer.h" // IWYU pragma: export #include +#include +#include namespace LAMMPS_NS { class TextFileReader { diff --git a/src/thermo.cpp b/src/thermo.cpp index 8dccceae8d..122463a25f 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -47,6 +47,7 @@ #include #include +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/timer.cpp b/src/timer.cpp index 23f060491e..5bc397714a 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -18,6 +18,7 @@ #include "fmt/chrono.h" #include +#include using namespace LAMMPS_NS; diff --git a/src/utils.cpp b/src/utils.cpp index ab9791c715..11a1abffb8 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -13,6 +13,7 @@ #include "utils.h" +#include "arg_info.h" #include "atom.h" #include "comm.h" #include "compute.h" @@ -381,7 +382,7 @@ double utils::numeric(const char *file, int line, const std::string &str, bool d std::string buf(str); if (has_utf8(buf)) buf = utf8_subst(buf); - if (buf.find_first_not_of("0123456789-+.eE") != std::string::npos) { + if (!is_double(buf)) { std::string msg("Expected floating point parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) @@ -425,7 +426,7 @@ int utils::inumeric(const char *file, int line, const std::string &str, bool do_ std::string buf(str); if (has_utf8(buf)) buf = utf8_subst(buf); - if (buf.find_first_not_of("0123456789-+") != std::string::npos) { + if (!is_integer(buf)) { std::string msg("Expected integer parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) @@ -470,7 +471,7 @@ bigint utils::bnumeric(const char *file, int line, const std::string &str, bool std::string buf(str); if (has_utf8(buf)) buf = utf8_subst(buf); - if (buf.find_first_not_of("0123456789-+") != std::string::npos) { + if (!is_integer(buf)) { std::string msg("Expected integer parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) @@ -515,7 +516,7 @@ tagint utils::tnumeric(const char *file, int line, const std::string &str, bool std::string buf(str); if (has_utf8(buf)) buf = utf8_subst(buf); - if (buf.find_first_not_of("0123456789-+") != std::string::npos) { + if (!is_integer(buf)) { std::string msg("Expected integer parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) @@ -629,11 +630,79 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod std::string word(arg[iarg]); expandflag = 0; - // match compute, fix, or custom property array reference with a '*' wildcard - // number range in the first pair of square brackets + // match grids - if (strmatch(word, "^[cfv]_\\w+\\[\\d*\\*\\d*\\]") || - strmatch(word, "^[id]2_\\w+\\[\\d*\\*\\d*\\]")) { + if (strmatch(word, "^[cf]_\\w+:\\w+:\\w+\\[\\d*\\*\\d*\\]")) { + auto gridid = utils::parse_grid_id(FLERR, word, lmp->error); + + size_t first = gridid[2].find('['); + size_t second = gridid[2].find(']', first + 1); + id = gridid[2].substr(0, first); + wc = gridid[2].substr(first + 1, second - first - 1); + tail = gridid[2].substr(second + 1); + + // grids from compute + + if (gridid[0][0] == 'c') { + + auto compute = lmp->modify->get_compute_by_id(gridid[0].substr(2)); + if (compute && compute->pergrid_flag) { + + int dim = 0; + int igrid = compute->get_grid_by_name(gridid[1], dim); + + if (igrid >= 0) { + + int ncol = 0; + compute->get_griddata_by_name(igrid, id, ncol); + nmax = ncol; + + expandflag = 1; + } + } + // grids from fix + + } else if (gridid[0][0] == 'f') { + + auto fix = lmp->modify->get_fix_by_id(gridid[0].substr(2)); + if (fix && fix->pergrid_flag) { + + int dim = 0; + int igrid = fix->get_grid_by_name(gridid[1], dim); + + if (igrid >= 0) { + + int ncol = 0; + fix->get_griddata_by_name(igrid, id, ncol); + nmax = ncol; + + expandflag = 1; + } + } + } + + // expand wild card string to nlo/nhi numbers + + if (expandflag) { + utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error); + + if (newarg + nhi - nlo + 1 > maxarg) { + maxarg += nhi - nlo + 1; + earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg"); + } + + for (int index = nlo; index <= nhi; index++) { + earg[newarg] = + utils::strdup(fmt::format("{}:{}:{}[{}]{}", gridid[0], gridid[1], id, index, tail)); + newarg++; + } + } + + // match compute, fix, or custom property array reference with a '*' wildcard + // number range in the first pair of square brackets + + } else if (strmatch(word, "^[cfv]_\\w+\\[\\d*\\*\\d*\\]") || + strmatch(word, "^[id]2_\\w+\\[\\d*\\*\\d*\\]")) { // split off the compute/fix/property ID, the wildcard and trailing text @@ -727,30 +796,33 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod } } } + + // expansion will take place + + if (expandflag) { + + // expand wild card string to nlo/nhi numbers + + utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error); + + if (newarg + nhi - nlo + 1 > maxarg) { + maxarg += nhi - nlo + 1; + earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg"); + } + + for (int index = nlo; index <= nhi; index++) { + if (word[1] == '2') + earg[newarg] = utils::strdup(fmt::format("{}2_{}[{}]{}", word[0], id, index, tail)); + else + earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail)); + newarg++; + } + } } - // expansion will take place + // no expansion: duplicate original string - if (expandflag) { - - // expand wild card string to nlo/nhi numbers - - utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error); - - if (newarg + nhi - nlo + 1 > maxarg) { - maxarg += nhi - nlo + 1; - earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg"); - } - - for (int index = nlo; index <= nhi; index++) { - if (word[1] == '2') - earg[newarg] = utils::strdup(fmt::format("{}2_{}[{}]{}", word[0], id, index, tail)); - else - earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail)); - newarg++; - } - } else { - // no expansion: duplicate original string + if (!expandflag) { if (newarg == maxarg) { maxarg++; earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg"); @@ -760,10 +832,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod } } - //printf("NEWARG %d\n",newarg); - //for (int i = 0; i < newarg; i++) - // printf(" arg %d: %s\n",i,earg[i]); - + // printf("NEWARG %d\n",newarg); for (int i = 0; i < newarg; i++) printf(" arg %d: %s\n",i,earg[i]); return newarg; } @@ -795,6 +864,133 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int return nullptr; } +/* ---------------------------------------------------------------------- + Check grid reference for valid Compute or Fix which produces per-grid data + errstr = name of calling command used if error is generated + ref = grid reference as it appears in an input script + e.g. c_myCompute:grid:data[2], ditto for a fix + nevery = frequency at which caller will access fix, not used if a compute + return arguments: + id = ID of compute or fix + igrid = index of which grid in compute/fix (0 to N-1) + idata = index of which data field in igrid (0 to N-1) + index = index into data field (0 for vector, 1-N for column of array) + method return = ArgInfo::COMPUTE or ArgInfo::FIX or -1 for neither + caller decides what to do if arg is not a COMPUTE or FIX reference +------------------------------------------------------------------------- */ + +int utils::check_grid_reference(char *errstr, char *ref, int nevery, + char *&id, int &igrid, int &idata, int &index, LAMMPS *lmp) +{ + ArgInfo argi(ref, ArgInfo::COMPUTE | ArgInfo::FIX); + index = argi.get_index1(); + auto name = argi.get_name(); + + switch (argi.get_type()) { + + case ArgInfo::UNKNOWN: { + lmp->error->all(FLERR,"%s grid reference %s is invalid",errstr,ref); + } break; + + // compute value = c_ID + + case ArgInfo::COMPUTE: { + + // split name = idcompute:gname:dname into 3 strings + + auto words = parse_grid_id(FLERR,name,lmp->error); + const auto &idcompute = words[0]; + const auto &gname = words[1]; + const auto &dname = words[2]; + + auto icompute = lmp->modify->get_compute_by_id(idcompute); + if (!icompute) lmp->error->all(FLERR,"{} compute ID {} not found",errstr,idcompute); + if (icompute->pergrid_flag == 0) + lmp->error->all(FLERR,"{} compute {} does not compute per-grid info",errstr,idcompute); + + int dim; + igrid = icompute->get_grid_by_name(gname,dim); + if (igrid < 0) + lmp->error->all(FLERR,"{} compute {} does not recognize grid name {}",errstr,idcompute,gname); + + int ncol; + idata = icompute->get_griddata_by_name(igrid,dname,ncol); + if (idata < 0) + lmp->error->all(FLERR,"{} compute {} does not recognize data name {}",errstr,idcompute,dname); + + if (argi.get_dim() == 0 && ncol) + lmp->error->all(FLERR,"{} compute {} data {} is not per-grid vector",errstr,idcompute,dname); + if (argi.get_dim() && ncol == 0) + lmp->error->all(FLERR,"{} compute {} data {} is not per-grid array",errstr,idcompute,dname); + if (argi.get_dim() && argi.get_index1() > ncol) + lmp->error->all(FLERR,"{} compute {} array {} is accessed out-of-range",errstr,idcompute,dname); + + id = utils::strdup(idcompute); + return ArgInfo::COMPUTE; + } break; + + // fix value = f_ID + + case ArgInfo::FIX: { + + // split name = idfix:gname:dname into 3 strings + + auto words = parse_grid_id(FLERR,name,lmp->error); + const auto &idfix = words[0]; + const auto &gname = words[1]; + const auto &dname = words[2]; + + auto ifix = lmp->modify->get_fix_by_id(idfix); + if (!ifix) lmp->error->all(FLERR,"{} fix ID {} not found",errstr,idfix); + if (ifix->pergrid_flag == 0) + lmp->error->all(FLERR,"{} fix {} does not compute per-grid info",errstr,idfix); + if (nevery % ifix->pergrid_freq) + lmp->error->all(FLERR,"{} fix {} not computed at compatible time",errstr,idfix); + + int dim; + igrid = ifix->get_grid_by_name(gname,dim); + if (igrid < 0) + lmp->error->all(FLERR,"{} fix {} does not recognize grid name {}",errstr,idfix,gname); + + int ncol; + idata = ifix->get_griddata_by_name(igrid,dname,ncol); + if (idata < 0) + lmp->error->all(FLERR,"{} fix {} does not recognize data name {}",errstr,idfix,dname); + + if (argi.get_dim() == 0 && ncol) + lmp->error->all(FLERR,"{} fix {} data {} is not per-grid vector",errstr,idfix,dname); + if (argi.get_dim() > 0 && ncol == 0) + lmp->error->all(FLERR,"{} fix {} data {} is not per-grid array",errstr,idfix,dname); + if (argi.get_dim() > 0 && argi.get_index1() > ncol) + lmp->error->all(FLERR,"{} fix {} array {} is accessed out-of-range",errstr,idfix,dname); + + id = utils::strdup(idfix); + return ArgInfo::FIX; + } break; + } + + return -1; +} + +/* ---------------------------------------------------------------------- + Parse grid reference into id:gridname:dataname + return vector of 3 substrings +------------------------------------------------------------------------- */ + +std::vector utils::parse_grid_id(const char *file, int line, const std::string &name, + Error *error) +{ + auto words = Tokenizer(name, ":").as_vector(); + if (words.size() != 3) { + if (error) + error->all(file, line, "Grid ID {} must be 3 strings separated by 2 ':'characters", name); + else + return {"", "", ""}; + } + + return words; +} + /* ---------------------------------------------------------------------- Make copy of string in new storage. Works like the (non-portable) C-style strdup() but also accepts a C++ string as argument. @@ -866,6 +1062,29 @@ std::string utils::star_subst(const std::string &name, bigint step, int pad) return fmt::format("{}{:0{}}{}", name.substr(0, star), step, pad, name.substr(star + 1)); } +/* ---------------------------------------------------------------------- + Remove accelerator style suffix from string +------------------------------------------------------------------------- */ +std::string utils::strip_style_suffix(const std::string &style, LAMMPS *lmp) +{ + std::string newstyle = style; + if (lmp->suffix_enable) { + if (lmp->suffix) { + if (utils::strmatch(style, fmt::format("/{}$", lmp->suffix))) { + newstyle.resize(style.size() - strlen(lmp->suffix) - 1); + return newstyle; + } + } + if (lmp->suffix2) { + if (utils::strmatch(style, fmt::format("/{}$", lmp->suffix2))) { + newstyle.resize(style.size() - strlen(lmp->suffix2) - 1); + return newstyle; + } + } + } + return newstyle; +} + /* ---------------------------------------------------------------------- Replace UTF-8 encoded chars with known ASCII equivalents ------------------------------------------------------------------------- */ @@ -1116,6 +1335,7 @@ std::vector utils::split_words(const std::string &text) /* ---------------------------------------------------------------------- Convert multi-line string into lines ------------------------------------------------------------------------- */ + std::vector utils::split_lines(const std::string &text) { return Tokenizer(text, "\r\n").as_vector(); @@ -1129,11 +1349,7 @@ bool utils::is_integer(const std::string &str) { if (str.empty()) return false; - for (const auto &c : str) { - if (isdigit(c) || c == '-' || c == '+') continue; - return false; - } - return true; + return strmatch(str, "^[+-]?\\d+$"); } /* ---------------------------------------------------------------------- @@ -1144,13 +1360,11 @@ bool utils::is_double(const std::string &str) { if (str.empty()) return false; - for (const auto &c : str) { - if (isdigit(c)) continue; - if (c == '-' || c == '+' || c == '.') continue; - if (c == 'e' || c == 'E') continue; + if (strmatch(str, "^[+-]?\\d+\\.?\\d*$") || strmatch(str, "^[+-]?\\d+\\.?\\d*[eE][+-]?\\d+$") || + strmatch(str, "^[+-]?\\d*\\.?\\d+$") || strmatch(str, "^[+-]?\\d*\\.?\\d+[eE][+-]?\\d+$")) + return true; + else return false; - } - return true; } /* ---------------------------------------------------------------------- @@ -1263,6 +1477,7 @@ std::string utils::get_potential_units(const std::string &path, const std::strin /* ---------------------------------------------------------------------- return bitmask of supported conversions for a given property ------------------------------------------------------------------------- */ + int utils::get_supported_conversions(const int property) { if (property == ENERGY) diff --git a/src/utils.h b/src/utils.h index 52ada7c8cc..335016831d 100644 --- a/src/utils.h +++ b/src/utils.h @@ -334,13 +334,15 @@ namespace utils { /*! Expand list of arguments when containing fix/compute wildcards * * This function searches the list of arguments in *arg* for strings - * of the kind c_ID[*] or f_ID[*] referring to computes or fixes. + * of the kind c_ID[*], f_ID[*], v_ID[*], i2_ID[*], d2_ID[*], or + * c_ID:gname:dname[*] referring to computes, fixes, vector style + * variables, custom per-atom arrays, or grids, respectively. * Any such strings are replaced by one or more strings with the * '*' character replaced by the corresponding possible numbers as - * determined from the fix or compute instance. Other strings are - * just copied. If the *mode* parameter is set to 0, expand global - * vectors, but not global arrays; if it is set to 1, expand global - * arrays (by column) but not global vectors. + * determined from the fix, compute, variable, property, or grid instance. + * Unrecognized strings are just copied. If the *mode* parameter + * is set to 0, expand global vectors, but not global arrays; if it is + * set to 1, expand global arrays (by column) but not global vectors. * * If any expansion happens, the earg list and all its * strings are new allocations and must be freed explicitly by the @@ -377,6 +379,40 @@ namespace utils { char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Check grid reference for valid Compute or Fix which produces per-grid data + * + * This function checks if a command argument in the input script + * is a valid reference to per-grid data produced by a Compute or Fix. + * If it is, the ID of the compute/fix is returned which the caller must + * free with delete []. It also returns igrid/idata/index integers + * which allow the caller to access the per-grid data. + * A flag is also returned to indicate compute vs fix vs error. + * + * \param errstr name of calling command, e.g. "Fix ave/grid" + * \param ref per-grid reference from input script, e.g. "c_10:grid:data[2]" + * \param nevery frequency at which caller will access fix for per-grid info, + * ignored when reference is to a compute + * \param lmp pointer to top-level LAMMPS class instance + * \return id ID of Compute or Fix + * \return igrid which grid is referenced (0 to N-1) + * \return idata which data on grid is referenced (0 to N-1) + * \return index which column of data is referenced (0 for vec, 1-N for array) + * \return ArgINFO::COMPUTE or FIX or UNKNOWN or NONE */ + + int check_grid_reference(char *errstr, char *ref, int nevery, + char *&id, int &igrid, int &idata, int &index, LAMMPS *lmp); + + /*! Parse grid reference into 3 sub-strings + * + * Format of grid ID reference = id:gname:dname + * Return vector with the 3 sub-strings + * + * \param name = complete grid ID + * \return std::vector containing the 3 sub-strings */ + + std::vector parse_grid_id(const char *file, int line, const std::string &name, + Error *error); + /*! Make C-style copy of string in new storage * * This allocates a storage buffer and copies the C-style or @@ -430,7 +466,23 @@ namespace utils { std::string star_subst(const std::string &name, bigint step, int pad); - /*! Check if a string will likely have UTF-8 encoded characters + /*! Remove style suffix from string if suffix flag is active + * + * +\verbatim embed:rst + +This will try to undo the effect from using the :doc:`suffix command ` +or the *-suffix/-sf* command line flag and return correspondingly modified string. + +\endverbatim + * + * \param style string of style name + * \param lmp pointer to the LAMMPS class (has suffix_flag and suffix strings) + * \return processed string */ + + std::string strip_style_suffix(const std::string &style, LAMMPS *lmp); + +/*! Check if a string will likely have UTF-8 encoded characters * * UTF-8 uses the 7-bit standard ASCII table for the first 127 characters and * all other characters are encoded as multiple bytes. For the multi-byte diff --git a/src/variable.cpp b/src/variable.cpp index bb45649208..c07e62648b 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -4529,7 +4529,7 @@ void Variable::peratom2global(int flag, char *word, double *vector, int nstride, error->one(FLERR,"Variable uses atom property that isn't allocated"); mine = atom->q[index]; } - else error->one(FLERR,"Invalid atom vector in variable formula"); + else error->one(FLERR,"Invalid atom vector {} in variable formula", word); } else mine = vector[index*nstride]; diff --git a/src/write_restart.cpp b/src/write_restart.cpp index e9d6278033..62cbe0078c 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -399,7 +399,7 @@ void WriteRestart::write(const std::string &file) } } - // Check for I/O error status + // check for I/O error status int io_all = 0; MPI_Allreduce(&io_error,&io_all,1,MPI_INT,MPI_MAX,world); @@ -449,7 +449,7 @@ void WriteRestart::header() // write atom_style and its args - write_string(ATOM_STYLE,atom->atom_style); + write_string(ATOM_STYLE,utils::strip_style_suffix(atom->atom_style,lmp)); fwrite(&atom->avec->nargcopy,sizeof(int),1,fp); for (int i = 0; i < atom->avec->nargcopy; i++) { int n = strlen(atom->avec->argcopy[i]) + 1; @@ -542,26 +542,26 @@ void WriteRestart::force_fields() { if (force->pair) { if (force->pair->restartinfo) { - write_string(PAIR,force->pair_style); + write_string(PAIR,utils::strip_style_suffix(force->pair_style,lmp)); force->pair->write_restart(fp); } else { - write_string(NO_PAIR,force->pair_style); + write_string(NO_PAIR,utils::strip_style_suffix(force->pair_style,lmp)); } } if (atom->avec->bonds_allow && force->bond) { - write_string(BOND,force->bond_style); + write_string(BOND,utils::strip_style_suffix(force->bond_style,lmp)); force->bond->write_restart(fp); } if (atom->avec->angles_allow && force->angle) { - write_string(ANGLE,force->angle_style); + write_string(ANGLE,utils::strip_style_suffix(force->angle_style,lmp)); force->angle->write_restart(fp); } if (atom->avec->dihedrals_allow && force->dihedral) { - write_string(DIHEDRAL,force->dihedral_style); + write_string(DIHEDRAL,utils::strip_style_suffix(force->dihedral_style,lmp)); force->dihedral->write_restart(fp); } if (atom->avec->impropers_allow && force->improper) { - write_string(IMPROPER,force->improper_style); + write_string(IMPROPER,utils::strip_style_suffix(force->improper_style,lmp)); force->improper->write_restart(fp); } @@ -672,12 +672,12 @@ void WriteRestart::write_double(int flag, double value) byte) into the restart file ------------------------------------------------------------------------- */ -void WriteRestart::write_string(int flag, const char *value) +void WriteRestart::write_string(int flag, const std::string &value) { - int n = strlen(value) + 1; + int n = value.size() + 1; fwrite(&flag,sizeof(int),1,fp); fwrite(&n,sizeof(int),1,fp); - fwrite(value,sizeof(char),n,fp); + fwrite(value.c_str(),sizeof(char),n,fp); } /* ---------------------------------------------------------------------- diff --git a/src/write_restart.h b/src/write_restart.h index 4209476547..390e143ed5 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -62,7 +62,7 @@ class WriteRestart : public Command { void write_int(int, int); void write_bigint(int, bigint); void write_double(int, double); - void write_string(int, const char *); + void write_string(int, const std::string &); void write_int_vec(int, int, int *); void write_double_vec(int, int, double *); }; diff --git a/tools/README b/tools/README index 22d9c8ea18..82af6f3f66 100644 --- a/tools/README +++ b/tools/README @@ -48,6 +48,7 @@ smd convert Smooth Mach Dynamics triangles to VTK spin perform a cubic polynomial interpolation of a GNEB MEP stl_bin2txt convert binary STL files to ASCII swig Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface +tabulate Python scripts to generate tabulated potential files for LAMMPS tinker2lmp.py convert Tinker input files to LAMMPS input files valgrind suppression files for use with valgrind's memcheck tool vim add-ons to VIM editor for editing LAMMPS input scripts diff --git a/tools/tabulate/README.md b/tools/tabulate/README.md new file mode 100644 index 0000000000..fb23e260a1 --- /dev/null +++ b/tools/tabulate/README.md @@ -0,0 +1,40 @@ +# Python scripts to generate tabulated potential files for LAMMPS + +This directory contains a Python module 'tabulate' that can be used to +generate tabulated potential files for pair style table, bond style +table, and angle style table + +To create tables, you need to define your energy and - optionally - +force functions and then an instance of either the PairTabulate(), +BondTabulate(), AngleTabulate(), or DihedralTabulate() class from the +tabulate module and call its run() method to generate the table. Most +of the settings (number of points, minimum, maximum etc.) are provided +as command line flags. The run() method may be called multiple times to +generate multiple tables, for instance after changing parameters of the +energy/force functions. If the force function is not provided, the +force will be determined through numerical differentiation. + +Please see the individual tabulation scripts in this folder for examples: + +| ------------------------------|-------------------------------------------------------------------------------| +| File | Description | +| ------------------------------|-------------------------------------------------------------------------------| +| pair_lj_tabulate.py | creates two Lennard-Jones pair potential tables with different parameters | +| bond_morse_tabulate.py | creates a table for a Morse bond potential table | +| angle_harmonic_tabulate.py | creates a table for a harmonic angle potential table | +| dihedral_harmonic_tabulate.py | creates a table for a harmonic dihedral potential table | +| pair_hybrid_tabulate.py | creates a Morse/Lennard-Jones hybrid potential table with smooth switching | +| pair_zbladd_tabulate.py | creates a table for hybrid/overlay to use ZBL repulsion with an EAM potential | +| ------------------------------|-------------------------------------------------------------------------------| + +Common command line flags: + +``` +options: + -h, --help show this help message and exit + --num-points NUM, -n NUM Number of tabulated points (default: 1000) + --filename FILENAME, -f FILENAME Name of output file (default: -) + --diff-num, -d Differentiate energy function numerically + --inner XMIN, -i XMIN Inner cutoff of table (required for pair) + --outer XMAX, -o XMAX Outer cutoff of table (required) +``` diff --git a/tools/tabulate/angle_harmonic_tabulate.py b/tools/tabulate/angle_harmonic_tabulate.py new file mode 100755 index 0000000000..f867acc391 --- /dev/null +++ b/tools/tabulate/angle_harmonic_tabulate.py @@ -0,0 +1,21 @@ +#!/usr/bin/env python + +from tabulate import AngleTabulate + +################################################################################ +import math + +def harmonic_energy(theta): + k = 100.0 + thetazero = 120.0 + # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians + deg2rad = math.pi / 180.0 + t = (theta - thetazero) * deg2rad + f = k * t * t + return f + +################################################################################ + +if __name__ == "__main__": + atable = AngleTabulate(harmonic_energy, units='real') + atable.run('HARM') diff --git a/tools/tabulate/bond_morse_tabulate.py b/tools/tabulate/bond_morse_tabulate.py new file mode 100755 index 0000000000..14b6a2adf5 --- /dev/null +++ b/tools/tabulate/bond_morse_tabulate.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python + +from tabulate import BondTabulate + +################################################################################ +import math + +def morse_energy(r): + depth = 1.0 + width = 2.0 + rzero = 1.2 + ralpha = math.exp(-width*(r-rzero)) + f = depth * (-1.0 + (1.0 - ralpha) * (1.0 - ralpha)) + return f + +def morse_force(r): + depth = 1.0 + width = 2.0 + rzero = 1.2 + ralpha = math.exp(-width*(r-rzero)) + f = -2.0 * depth * width * (1.0 -ralpha) * ralpha + return f + +################################################################################ + +if __name__ == "__main__": + btable = BondTabulate(morse_energy, morse_force, units='lj') + btable.run('MORSE') diff --git a/tools/tabulate/dihedral_harmonic_tabulate.py b/tools/tabulate/dihedral_harmonic_tabulate.py new file mode 100755 index 0000000000..29fc59dad2 --- /dev/null +++ b/tools/tabulate/dihedral_harmonic_tabulate.py @@ -0,0 +1,19 @@ +#!/usr/bin/env python + +from tabulate import DihedralTabulate + +################################################################################ +import math + +def harmonic_energy(theta): + k = 100.0 + # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians + deg2rad = math.pi / 180.0 + f = k * (1 - math.cos(2.0 * deg2rad * theta)) + return f + +################################################################################ + +if __name__ == "__main__": + dtable = DihedralTabulate(harmonic_energy, units='metal') + dtable.run('HARM') diff --git a/tools/tabulate/pair_hybrid_tabulate.py b/tools/tabulate/pair_hybrid_tabulate.py new file mode 100755 index 0000000000..98e2814233 --- /dev/null +++ b/tools/tabulate/pair_hybrid_tabulate.py @@ -0,0 +1,31 @@ +#!/usr/bin/env python + +from tabulate import PairTabulate + +################################################################################ +import math + +# hybrid potential using Morse for repulsive and LJ for attractive. +# using tanh() as smooth switching function between the two. + +def hybrid_energy(r): + depth = 1.0 + width = 5.0 + epsilon = 1.0 + sigma = 1.0 + rzero = 1.2 + + f1 = 4.0*epsilon*(math.pow(sigma/r,12.0) - math.pow(sigma/r,6.0)) + + ralpha = math.exp(-width*(r-rzero)) + f2 = depth * (-1.0 + (1.0 - ralpha) * (1.0 - ralpha)) + + switch = 0.5*math.tanh(10.0*(r - rzero)) + 0.5 + f = switch*f1 + (1.0 - switch)*f2 + return f + +################################################################################ + +if __name__ == "__main__": + ptable = PairTabulate(hybrid_energy, units='lj', comment='Morse repulsion + LJ attraction') + ptable.run('MORSE_LJ') diff --git a/tools/tabulate/pair_lj_tabulate.py b/tools/tabulate/pair_lj_tabulate.py new file mode 100755 index 0000000000..713b10a761 --- /dev/null +++ b/tools/tabulate/pair_lj_tabulate.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python + +from tabulate import PairTabulate + +################################################################################ +import math +epsilon = 1.0 +sigma = 1.0 + +def lj_energy(r): + f = 4.0*epsilon*(math.pow(sigma/r,12.0) - math.pow(sigma/r,6.0)) + return f + +def lj_force(r): + epsilon = 1.0 + sigma = 1.0 + f = -4.0*epsilon*(-12.0*math.pow(sigma/r,12.0)/r + 6.0*math.pow(sigma/r,6.0)/r) + return f +################################################################################ + +if __name__ == "__main__": + ptable = PairTabulate(lj_energy, lj_force) + ptable.run('LJ_11') + epsilon = 1.0 + sigma = 1.5 + ptable.run('LJ_12') diff --git a/tools/tabulate/pair_zbladd_tabulate.py b/tools/tabulate/pair_zbladd_tabulate.py new file mode 100755 index 0000000000..2791b1858f --- /dev/null +++ b/tools/tabulate/pair_zbladd_tabulate.py @@ -0,0 +1,59 @@ +#!/usr/bin/env python + +from tabulate import PairTabulate + +################################################################################ +import math + +# this table contains a correction to be added to the Al_zhou.eam.alloy potential via hybrid/overlay +# the purpose is to smoothly replace the original pairwise repulsion with the ZBL potential. +# the combined potential switches from ZBL to EAM w/o embedding and then subtracts the full EAM term. +# this way the table can be added to the eam/alloy pair style via hybrid/overlay +# due to using a Fermi-like switching function (tanh()) there are no discontinuities in energy or force + +def eam_2body(r): + biga = 0.251519 # metal units + bigb = 0.313394 # metal units + rzero = 2.886166 + alpha = 6.942419 + beta = 3.702623 + lamda = 0.790264 + kappa = 0.395132 + return (biga * math.exp(-alpha * (r/rzero - 1.0))) / (1.0 + math.pow(r/rzero - kappa, 20)) \ + - (bigb * math.exp(-beta * (r/rzero - 1.0))) / (1.0 + math.pow(r/rzero - lamda, 20)) + +def zbl_energy(r): + qqr2e = 14.399645 # for metal units + pzbl = 0.23 + a0 = 0.46850 + c1 = 0.02817 + c2 = 0.28022 + c3 = 0.50986 + c4 = 0.18175 + d1 = 0.20162 + d2 = 0.40290 + d3 = 0.94229 + d4 = 3.19980 + + zi = 13.0 # aluminium + zj = 13.0 # aluminium + + prefactor = zi * zj * qqr2e / r + rbya = r * (math.pow(zi, pzbl) + math.pow(zj, pzbl)) / a0 + f = prefactor * (c4*math.exp(-d4*rbya) + c3*math.exp(-d3*rbya) \ + + c2*math.exp(-d2*rbya) + c1*math.exp(-d1*rbya)) + return f + +def combined(r): + rmid = 2.886166 + switch_on = 0.5*(math.tanh(math.exp(1.0)*(r - rmid))+1.0) + return (1.0-switch_on)*zbl_energy(r) + (switch_on-1.0)*eam_2body(r) + +################################################################################ + +if __name__ == "__main__": + ptable = PairTabulate(combined, units='metal', \ + comment='Correct Al_zhou EAM with ZBL using hybrid/overlay') + ptable.run('AL_EAM_ZBL_CORR') + +# NOTE use/create table with an outer cutoff of 10.1025 to match the EAM potential cutoff. diff --git a/tools/tabulate/tabulate.py b/tools/tabulate/tabulate.py new file mode 100755 index 0000000000..3bba7c2ecf --- /dev/null +++ b/tools/tabulate/tabulate.py @@ -0,0 +1,284 @@ +#!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- +""" +Python classes and support functions to generate tabulated potential files for LAMMPS. +""" + +# for python2/3 compatibility +from __future__ import print_function + +import sys +import argparse +from os import path +from datetime import datetime + +######################################################################## + +def numdiff(x, func): + """ Get the value of the first derivative of a function 'func(x)' at 'x' + from numerical differentiation.""" + + # optimal delta x value for 2-point numerical differentiation of two floating point numbers + epsilon = 6.05504e-6 + fval1 = func(x - epsilon) + fval2 = func(x + epsilon) + return 0.5 * (fval2-fval1) / epsilon + +######################################################################## + +def mktable(tstyle, label, num, xmin, xmax, efunc, diff=False, ffunc=None): + """ Do the tabulation of the provided energy function. Compute force from + numerical differentiation if no force function is provided. Also detect + minimum for use to determine potential shifting in bonded potentials.""" + + # must use numerical differentiation if no force function provided + if not ffunc: + diff = True + + print("# Creating %s table %s with %d points from %g to %g" % (tstyle, label, num, xmin, xmax)) + + table = [] + delx = (xmax - xmin) / (float(num) - 1.0) + emin = 999999999.0 + xzero = 0.0 + + for i in range(0,num): + x = xmin + i*delx + energy = efunc(x) + if energy < emin: + emin = energy + xzero = x + if diff: + force = -numdiff(x, efunc) + else: + force = ffunc(x) + table.append([i+1, x, energy, force]) + + return table, xzero + + +######################################################################## +# base class with shared functionality +class Tabulate(object): + """Base tabulation class. Contains all shared functionality: common argument parsing, + output file handling, table writing""" + + def __init__(self, style, efunc, ffunc=None, units=None, comment=None): + self.fp = sys.stdout + self.tstyle = style + self.energyfunc = efunc + self.forcefunc = ffunc + self.units = units + self.comment = comment + self.eshift = 0.0 + self.args = None + self.diff = True + + self.parser = argparse.ArgumentParser(description='Tool to generate tabulated ' + + self.tstyle + ' potential files for LAMMPS') + self.parser.add_argument('--num-points', '-n', dest='num', default=1000, type=int, + help="Number of tabulated points") + self.parser.add_argument('--filename', '-f', dest='filename', default='-', + help="Name of output file") + self.parser.add_argument('--diff-num', '-d', dest='diff',default=False, + action='store_true', + help="Differentiate energy function numerically") + self.parser.add_argument('--inner', '-i', dest='xmin', required=True, type=float, + help="Inner cutoff of table") + self.parser.add_argument('--outer', '-o', dest='xmax', required=True, type=float, + help="Outer cutoff of table") + + def openfile(self, label): + """Open table file, if needed and print label for new table entry""" + if self.args and self.args.filename != '-': + try: + if path.isfile(self.args.filename): + self.fp = open(self.args.filename, 'a') + print("# Appending table to file " + self.args.filename) + else: + self.fp = open(self.args.filename, 'w') + print("# Writing table to new file " + self.args.filename) + self.fp.write('# DATE: ' + datetime.now().date().isoformat()) + if self.units: + self.fp.write(' UNITS: ' + str(self.units)) + if self.comment: + self.fp.write(' COMMENT: ' + str(self.comment) + '\n') + except IOError: + sys.exit("Cannot open file %s for writing table data" % self.args.filename) + self.fp.write('\n' + label + '\n') + + def writetable(self, table, offset): + """ Formatted output tabulated data with 4 columns""" + for i,r,energy,force in table: + self.fp.write("%8d %- 22.15g %- 22.15g %- 22.15g\n" % (i, r, energy - offset, force)) + + def helpexit(self, text): + """ Convenience function to exit program with error and help message""" + sys.exit('\n' + text + '\n\n' + self.parser.format_help()) + +################################################################################ +# create tabulation for pair styles +class PairTabulate(Tabulate): + def __init__(self, efunc, ffunc=None, units=None, comment=None): + super(PairTabulate, self).__init__('pair', efunc, ffunc, units, comment) + self.parser.add_argument('--eshift', '-e', dest='eshift', default=False, + action='store_true', + help="Shift potential energy to be zero at outer cutoff") + try: + self.args = self.parser.parse_args() + except argparse.ArgumentError: + sys.exit() + + def run(self, label): + # sanity checks + if self.args.num < 2: + self.helpexit('Expect 2 or more points in table for tabulation') + if self.args.xmin <= 0.0: + self.helpexit('Inner tabulation cutoff must be > 0 for pair style table') + if self.args.xmax <= self.args.xmin: + self.helpexit('Outer cutoff must be larger than inner cutoff') + + self.diff = self.args.diff + if not self.forcefunc: + self.diff = True + offset = 0.0 + if self.args.eshift: + offset=self.energyfunc(self.args.xmax) + + table, dummy = mktable(self.tstyle, label, self.args.num, self.args.xmin, self.args.xmax, + self.energyfunc, self.args.diff, self.forcefunc) + + # open table file + self.openfile(label) + + # write pair style specific header + if self.forcefunc: + diffmin = -numdiff(self.args.xmin, self.forcefunc) + diffmax = -numdiff(self.args.xmax, self.forcefunc) + self.fp.write("N %d R %g %g FPRIME %- 22.15g %- 22.15g\n\n" + % (self.args.num, self.args.xmin, self.args.xmax, diffmin, diffmax)) + else: + self.fp.write("N %d R %g %g\n\n" % (self.args.num, self.args.xmin, self.args.xmax)) + + self.writetable(table, offset) + if self.args.filename != '-': + self.fp.close() + + +################################################################################ +# shared functionality to create tabulation for bond or angle styles +class BondAngleTabulate(Tabulate): + def __init__(self, style, efunc, ffunc=None, units=None, comment=None): + super(BondAngleTabulate, self).__init__(style, efunc, ffunc, units, comment) + self.parser.add_argument('--eshift', '-e', dest='eshift', default=False, + action='store_true', + help="Shift potential energy to be zero at minimum") + idx = [a.dest for a in self.parser._actions].index('xmin') + self.parser._actions[idx].required=False + self.parser._actions[idx].default=0.0 + if style == 'angle': + idx = [a.dest for a in self.parser._actions].index('xmax') + self.parser._actions[idx].required=False + self.parser._actions[idx].default=180.0 + try: + self.args = self.parser.parse_args() + except argparse.ArgumentError: + sys.exit() + + def run(self, label): + # sanity checks + if self.args.num < 2: + self.helpexit('Expect 2 or more points in table for tabulation') + if self.args.xmin < 0.0: + self.helpexit('Inner cutoff must not be negative') + if self.tstyle == 'angle' and self.args.xmax > 180.0: + self.helpexit('Outer cutoff must not be larger than 180.0 degrees') + + self.diff = self.args.diff + if not self.forcefunc: + self.diff = True + + table, xzero = mktable(self.tstyle, label, self.args.num, self.args.xmin, self.args.xmax, + self.energyfunc, self.args.diff, self.forcefunc) + print("# Minimum energy of tabulated potential is at %g" % xzero) + offset = 0.0 + if self.args.eshift: + offset=self.energyfunc(xzero) + + self.openfile(label) + + if self.forcefunc: + diffmin = -numdiff(self.args.xmin, self.forcefunc) + diffmax = -numdiff(self.args.xmax, self.forcefunc) + self.fp.write("N %d FP %- 22.15g %- 22.15g EQ %g\n\n" % + (self.args.num, diffmin, diffmax, xzero)) + else: + self.fp.write("N %d EQ %g\n\n" % (self.args.num, xzero)) + + self.writetable(table, offset) + if self.args.filename != '-': + self.fp.close() + +################################################################################ +class BondTabulate(BondAngleTabulate): + def __init__(self, efunc, ffunc=None, units=None, comment=None): + super(BondTabulate, self).__init__('bond', efunc, ffunc, units, comment) + +################################################################################ +class AngleTabulate(BondAngleTabulate): + def __init__(self, efunc, ffunc=None, units=None, comment=None): + super(AngleTabulate, self).__init__('angle', efunc, ffunc, units, comment) + +################################################################################ +# create tabulation for dihdedral +class DihedralTabulate(Tabulate): + def __init__(self, efunc, ffunc=None, units=None, comment=None): + super(DihedralTabulate, self).__init__('dihedral', efunc, ffunc, units, comment) + idx = [a.dest for a in self.parser._actions].index('xmin') + self.parser._actions[idx].required=False + self.parser._actions[idx].default=-180.0 + idx = [a.dest for a in self.parser._actions].index('xmax') + self.parser._actions[idx].required=False + self.parser._actions[idx].default=179.999999 + try: + self.args = self.parser.parse_args() + except argparse.ArgumentError: + sys.exit() + + def run(self, label): + # sanity checks + if self.args.num < 2: + self.helpexit('Expect 2 or more points in table for tabulation') + if self.args.xmin < -180 or self.args.xmin > 0.0: + self.helpexit('Inner cutoff must be within -180.0 and 0.0 degrees') + if self.args.xmax < 0.0 or self.args.xmin > 360.0: + self.helpexit('Outer cutoff must be within 0.0 and 360.0 degrees') + if (self.args.xmax - self.args.xmin) >= 360.0: + self.helpexit('Inner and outer cutoff range must be less than 360.0 degrees') + + self.diff = self.args.diff + if not self.forcefunc: + self.diff = True + + table, dummy = mktable(self.tstyle, label, self.args.num, self.args.xmin, self.args.xmax, + self.energyfunc, self.args.diff, self.forcefunc) + self.openfile(label) + self.fp.write("N %d DEGREES \n\n" % (self.args.num)) + self.writetable(table, 0.0) + if self.args.filename != '-': + self.fp.close() + +################################################################################ +if __name__ == "__main__": + sys.exit("The tabulate module is not meant to be executed directly") diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp index 0227818262..703c71bf74 100644 --- a/tools/valgrind/OpenMP.supp +++ b/tools/valgrind/OpenMP.supp @@ -134,6 +134,16 @@ fun:GOMP_parallel obj:* } +{ + OpenMP_init_clang1 + Memcheck:Leak + match-leak-kinds: possible + fun:malloc + ... + fun:omp_set_num_threads + ... + obj:* +} { OpenMP_open_part1 Memcheck:Leak diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 0868d20a8d..988b0db69a 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -307,17 +307,17 @@ TEST_F(KimCommandsTest, kim_param) ASSERT_THAT(variable->retrieve("shift"), StrEq("2")); - TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + TEST_FAILURE(".*ERROR: Illegal variable name 'list' in 'kim param get'.*", command("kim param get cutoffs 1:3 list");); - TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + TEST_FAILURE(".*ERROR: Illegal variable name 'list' in 'kim param get'.*", command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 list");); - TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + TEST_FAILURE(".*ERROR: Illegal variable name 'split' in 'kim param get'.*", command("kim param get cutoffs 1:3 split");); - TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + TEST_FAILURE(".*ERROR: Illegal variable name 'split' in 'kim param get'.*", command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 split");); - TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + TEST_FAILURE(".*ERROR: Illegal variable name 'explicit' in 'kim param get'.*", command("kim param get cutoffs 1:3 explicit");); - TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + TEST_FAILURE(".*ERROR: Illegal variable name 'explicit' in 'kim param get'.*", command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 explicit");); TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' " "command.\nThe LAMMPS '3' variable names or 'cutoffs " diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index ade8f85275..db6ee3c1e7 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -20,6 +20,7 @@ #include "input.h" #include "output.h" #include "update.h" +#include "utils.h" #include "variable.h" #include "../testing/core.h" @@ -265,14 +266,22 @@ TEST_F(SimpleCommandsTest, Suffix) BEGIN_HIDE_OUTPUT(); command("suffix one"); + command("suffix yes"); END_HIDE_OUTPUT(); ASSERT_THAT(lmp->suffix, StrEq("one")); + ASSERT_EQ(lmp->suffix_enable, 1); + ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one/four")); + ASSERT_THAT(utils::strip_style_suffix("four/one", lmp), StrEq("four")); BEGIN_HIDE_OUTPUT(); command("suffix hybrid two three"); END_HIDE_OUTPUT(); ASSERT_THAT(lmp->suffix, StrEq("two")); ASSERT_THAT(lmp->suffix2, StrEq("three")); + ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one/four")); + ASSERT_THAT(utils::strip_style_suffix("one/two", lmp), StrEq("one")); + ASSERT_THAT(utils::strip_style_suffix("one/three", lmp), StrEq("one")); + ASSERT_THAT(utils::strip_style_suffix("four/one", lmp), StrEq("four/one")); BEGIN_HIDE_OUTPUT(); command("suffix four"); @@ -284,11 +293,13 @@ TEST_F(SimpleCommandsTest, Suffix) command("suffix off"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->suffix_enable, 0); + ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one/four")); BEGIN_HIDE_OUTPUT(); command("suffix yes"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->suffix_enable, 1); + ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one")); BEGIN_HIDE_OUTPUT(); command("suffix no"); diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml index 0cc9619847..2ca499b4ce 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 17 Feb 2022 +lammps_version: 3 Nov 2022 tags: slow, unstable -date_generated: Fri Mar 18 22:17:38 2022 +date_generated: Sat Dec 17 23:00:39 2022 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -26,142 +26,142 @@ pair_coeff: ! | * * Si.b.meam.sw.spline Si extract: ! "" natoms: 64 -init_vdwl: -110.4685773088353 +init_vdwl: -110.45990817806636 init_coul: 0 init_stress: ! |2- - 2.0342092779841650e+02 2.9353890615210491e+02 1.9138584169384231e+02 -1.3797329301045073e+02 6.0306018863011829e+01 1.2377595362950453e+02 + 2.0350171190213450e+02 2.9342452017616694e+02 1.9128146785117693e+02 -1.3797012820305963e+02 6.0431847076778510e+01 1.2362227514422503e+02 init_forces: ! |2 - 1 -1.3233766738474692e+01 -1.2736008818268305e+01 -8.4807945144710555e+00 - 2 4.9498134298370466e-01 -4.8711972803905459e+00 1.9841873228328510e+00 - 3 -2.2604016428394664e+00 -2.3773175770601909e+00 -4.7907075017529648e+00 - 4 1.3198738000680255e+01 -1.3577671743256937e+01 1.6136271940741899e+01 - 5 1.3902528433647081e+01 1.1756623545348988e+01 1.8280754013108911e+01 - 6 6.8901540190015753e+00 5.2819576857359163e-01 -7.8675982110956089e-01 - 7 4.3967551798115430e+01 -4.9117468284031069e+01 -4.6363366102651781e+01 - 8 -3.1836191663317337e-01 3.0883879768115423e+00 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-9.9897044942485440e+00 -3.3300920928189734e+00 -4.6643377700872879e+00 + 21 -6.1850637798823778e+00 3.3654986361588097e+00 -4.8255986905167108e+00 + 22 3.6983153288358510e+00 3.1864500918260981e+00 -7.4235257572708291e-01 + 23 -2.5750009268475167e+00 -4.3029075498683502e+00 -7.5353156249093223e+00 + 24 4.5118949699368471e+00 3.6640567458950368e+00 1.0808635558626152e+01 + 25 -1.9905849555362187e-01 -4.2464960192430805e+00 -5.5938409330784700e-02 + 26 -1.0041301344608495e+00 1.8728517721776416e+00 -6.4399614508944172e+00 + 27 -1.1363431093220604e+00 -5.5049477291890847e+00 -2.4416492572214263e-01 + 28 8.1582963607510059e+00 -2.0697006063972636e+00 1.7453001192115123e+00 + 29 -2.2213122145063657e+00 -8.2219125373579560e-02 1.8569043649968835e+00 + 30 -1.2751938662307330e+01 2.4793741244844590e+01 -2.1237214938305609e+01 + 31 1.0972168292596997e+01 -4.5588412158547982e+00 -4.7869954899032807e+00 + 32 1.0250061092808203e+00 -1.4743612117243319e+00 -3.5284730537005391e+00 + 33 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3.5948075218533067e+00 5.9275221219429692e+00 6.1074811717880166e+00 + 47 -2.6391206054786429e+00 4.7863663883409071e+00 -1.3072309977813386e+00 + 48 -5.5594403994418371e+01 2.5217546159882438e+01 -2.0385639375558931e+01 + 49 -3.2526134666777224e+00 1.7194495192628758e+00 4.8130021607449294e+00 + 50 -2.1892633687672998e+01 -2.7457506105212300e+01 -2.4242705118718845e+01 + 51 -1.0569276795989660e+01 3.7586501103592596e+01 7.9864439631038282e+00 + 52 -2.8044621735529511e+00 4.1696365367253403e+00 9.5523111890623920e+00 + 53 3.5287596696315706e+00 -3.3421549912652146e+00 -6.5745990319567866e+00 + 54 3.1278267281173559e+01 2.9390812532904047e+01 2.0179362941646520e+01 + 55 4.1204297618690076e+00 1.7031306830161741e-02 -2.3522777301755653e+00 + 56 -6.0369254287992504e+00 -2.8871794964247837e+00 -2.9896043766168501e+00 + 57 2.1307520645435751e+00 -1.2434173268184785e+00 4.8929341792886945e+00 + 58 -9.7168295235679079e+00 7.3811310401646226e+00 1.0719299024637088e+01 + 59 -3.8916657289633636e+00 -1.5800001191446256e+00 -4.1928629000664497e+00 + 60 6.6397803880477504e+00 -1.4048535326399252e+01 2.9634022422542763e+01 + 61 1.2482748007630276e+01 -1.3384249682560251e+01 -5.4994015730404975e+00 + 62 3.3195599047315758e+00 1.8799804853587909e+00 -7.1649193418076056e+00 + 63 -7.7828598440066212e+00 3.8094125465752326e+00 1.0129155683781550e+00 + 64 3.6999675855963172e+00 -1.2966127466966569e+01 -5.9929472142538129e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml index 52efdaa52d..ba11503a2c 100644 --- a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml @@ -6,6 +6,7 @@ skip_tests: prerequisites: ! | atom full pair coul/slater/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-dpd_ext.yaml b/unittest/force-styles/tests/mol-pair-dpd_ext.yaml new file mode 100644 index 0000000000..8f07c88667 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-dpd_ext.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 3 Nov 2022 +date_generated: Sat Dec 17 15:41:37 2022 +epsilon: 5e-14 +skip_tests: gpu intel kokkos_omp single +prerequisites: ! | + atom full + pair dpd/ext +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + comm_modify vel yes +post_commands: ! "" +input_file: in.fourmol +pair_style: dpd/ext 100.0 8.0 55667788 +pair_coeff: ! | + * * 0.1 4.5 4.5 0.5 0.5 + 1 1 0.2 3.5 3.5 0.5 0.5 + 2 2 0.3 4.0 4.0 0.5 0.5 + 2 4 0.2 4.0 4.0 0.5 0.5 + 3 3 0.5 4.4 4.0 0.6 0.4 + 4 4 0.2 5.0 5.3 0.4 0.6 + 5 5 0.1 4.0 4.0 0.5 0.5 +extract: ! "" +natoms: 29 +init_vdwl: 33.88964374360757 +init_coul: 0 +init_stress: ! |2- + 3.8251398030273030e+01 1.0255447218676466e+02 9.1141445555187879e+00 -1.0350255887988475e+02 -7.0174884275309623e+01 4.5716673898956422e+01 +init_forces: ! |2 + 1 5.1498572672938039e+00 2.5703472206602790e+01 1.7551260448073723e+01 + 2 7.3736403442948868e+00 3.7099949433111239e+00 -3.3844562611278484e-01 + 3 -1.0939704157336930e+01 -3.6274831005384645e-02 -8.1581799650508113e+00 + 4 1.0546798203927455e+01 1.7539003794751913e+01 2.9994492538169113e+00 + 5 -1.0410959684004842e+01 -8.1769741369940423e+00 -5.2428230419297304e+00 + 6 9.9608775044461293e+00 -4.9278512001913999e+00 1.3146883289483814e+01 + 7 -6.4030495171728710e+00 -2.5387964373797569e+00 2.0140429133325867e+01 + 8 -4.5778825942774084e+00 -1.5770987190728489e+01 3.5045923269715251e+00 + 9 5.9908999094768181e+00 9.7332307249612149e-01 1.0060357557727691e+01 + 10 2.7253377841634489e+01 6.4127767911930995e+00 -1.0469797066097630e+01 + 11 1.3749322228418571e+01 1.5400413006506499e+01 7.1607935798767386e+00 + 12 -6.3010751860576750e+00 -3.4431826732902140e+00 -3.0942782086470420e+00 + 13 1.2526043516169834e+00 -9.6413955527851645e+00 1.5016970884444614e+01 + 14 1.1042419213961729e+01 -5.8227276839142634e+00 6.4364981814483899e+00 + 15 -2.3331556176574647e+01 3.5884413683136658e+00 -2.2544724990921903e+01 + 16 3.9618823632071987e+00 -3.2474498067579329e+00 -4.3843237827057759e+00 + 17 -3.0200667842357154e-01 -6.3764313595509456e+00 -7.0583460110929517e+00 + 18 1.1841351438192627e-01 1.9750953739057945e+01 -6.3192848067375609e+00 + 19 -5.6904071384394239e+00 -6.2917569004872265e+00 -1.1963208647112367e+01 + 20 -1.3902583843563816e+01 3.7924595629285376e+00 -2.9993634867248482e+00 + 21 1.1848803003107719e+01 3.8650194494042944e+00 -2.3931072468635392e+01 + 22 -6.8146144816873973e+00 -1.3419042942351584e+01 1.2608309005638453e+01 + 23 -3.0518458239020978e+00 7.1721772279611506e-01 3.9148450134713979e+00 + 24 9.4548676747643761e+00 -1.3834207645939959e+01 8.9087479013148609e+00 + 25 -7.7451277963340663e+00 -4.1099570091167834e+00 -1.8454479707717809e+01 + 26 -3.4603945899098898e+00 6.5339997484084289e-01 5.3617857889691987e+00 + 27 -6.0343949080994636e-02 6.6937405037029514e+00 4.7039728955452000e+00 + 28 -1.0240459623627199e+01 -1.0977733595975294e+00 -5.2443794968109296e+00 + 29 -4.4717521801392479e+00 -1.0065407405815222e+01 -1.3121879538108483e+00 +run_vdwl: 33.88366119853999 +run_coul: 0 +run_stress: ! |2- + 7.2919626053823890e+01 -2.7828917811551634e+01 1.7105017219881199e+02 3.0943069573372640e+01 -7.1432642261763988e+01 -1.2423392355535769e+02 +run_forces: ! |2 + 1 -1.4131674111536896e+01 -4.5307079930500205e+00 8.8553170111222954e+00 + 2 9.7772519012144627e+00 -7.6753209435892327e+00 2.2165445353219000e+00 + 3 3.7354251012742399e+00 4.0730926756541947e+00 -3.4731926524620276e+00 + 4 7.2336492368034024e+00 -1.6827826351167969e+00 2.4945502098538519e-01 + 5 -4.3208562921092657e+00 -5.5451228090627991e-01 1.7538935171390541e+01 + 6 -8.3623630071114459e+00 1.7132133728504200e+00 -1.4483310247648838e+01 + 7 1.3918955131102539e+01 2.0323073565411327e+01 -4.6282942080091303e+00 + 8 -1.0941054848703045e+01 1.2916076627428636e+01 2.5488491345468905e+01 + 9 1.0995769286479902e+01 -2.4561111179657743e+01 -3.6357241561659825e+00 + 10 6.5122254777210760e+00 -1.2205976065057740e+01 1.1048755663112694e+01 + 11 -9.6577339174027999e-01 -9.4121594793376318e+00 1.6872461982647906e+00 + 12 -1.2853351435795478e+01 -1.1661998374857859e+01 -9.6884410568153889e+00 + 13 -5.2341025813260380e+00 1.1186034190928794e+01 -7.3388432189309469e+00 + 14 1.8453686911180207e+00 3.6876241694906810e+01 -2.8491295602169469e+01 + 15 -5.9000405433533087e+00 1.8431521708956367e+01 -5.0964756582037101e+00 + 16 -1.9197033780653729e+01 2.0406043852115205e+00 2.7992914925840413e+00 + 17 -1.5914439243318078e+01 -1.2435145215277640e+01 2.0341321938884189e+01 + 18 1.4803582904257356e+01 -2.9511497655979561e+01 1.0215040560028893e+01 + 19 -1.0050999695673788e+01 6.1119983636964630e+00 -1.8429833349500644e+01 + 20 1.6443044975845829e+01 5.6146973572456416e+00 -9.2115937932282925e+00 + 21 1.2855031803629835e+01 -9.7066942571904633e+00 -3.9784057469393721e+00 + 22 5.5797621796998231e-01 1.4133831403887775e+01 5.3841248185420332e+00 + 23 1.3941797775857969e+01 -2.3195798716544669e+00 6.5317589855023881e+00 + 24 1.5442539735846905e-01 -1.4026916313486044e+01 6.4523748450131935e+00 + 25 1.5139211468268925e+00 8.9557892936032921e+00 -4.5731126870932428e+00 + 26 -2.9127736379450397e-01 -3.1195378063665529e+00 -4.9279042022816117e+00 + 27 1.1993002939972692e+00 -6.1439848849293170e+00 7.8038589020770974e+00 + 28 -2.0803097319420392e+00 -4.2219766348896366e+00 3.5494508593346126e+00 + 29 -5.2444493143993327e+00 1.1393726951565744e+01 -1.2205540768184314e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml b/unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml new file mode 100644 index 0000000000..2fcc640df5 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 3 Nov 2022 +date_generated: Sat Dec 17 15:38:51 2022 +epsilon: 5e-14 +skip_tests: gpu intel kokkos_omp single +prerequisites: ! | + atom full + pair dpd/ext/tstat +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + comm_modify vel yes +post_commands: ! "" +input_file: in.fourmol +pair_style: dpd/ext/tstat 100.0 100.0 8.0 55667788 +pair_coeff: ! | + * * 4.5 4.5 0.5 0.5 + 1 1 3.5 3.5 0.5 0.5 + 2 2 4.0 4.0 0.5 0.5 + 2 4 4.0 4.0 0.5 0.5 + 3 3 4.4 4.0 0.6 0.4 + 4 4 5.0 5.3 0.4 0.6 + 5 5 4.0 4.0 0.5 0.5 +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 1.4574717693624876e+01 7.1252528106646366e+01 -1.6499215979159636e+01 -9.8805551174702813e+01 -6.2984101792184553e+01 4.6320747972221476e+01 +init_forces: ! |2 + 1 5.5624629707449236e+00 2.5267482418430543e+01 1.7455837636840936e+01 + 2 7.9890787589586321e+00 2.7334159704033394e+00 -4.4912609353132571e-01 + 3 -1.0425196835647425e+01 -2.6562178960112570e-01 -8.1895349238880719e+00 + 4 1.1707962985567560e+01 1.7218327488030280e+01 3.1325087294733294e+00 + 5 -9.3643110515778645e+00 -8.4559142280632553e+00 -5.6302526571777651e+00 + 6 1.0350319600938580e+01 -4.9631857700500754e+00 1.3208365081950475e+01 + 7 -5.6912844039900792e+00 -2.4251805995355227e+00 2.0613962020942797e+01 + 8 -4.5743413938317756e+00 -1.5518230536801214e+01 3.4794587310078304e+00 + 9 5.9805709630208952e+00 1.3393459078961725e+00 9.3707724473467930e+00 + 10 2.7103956409229447e+01 6.6911270479325857e+00 -1.0493307270086415e+01 + 11 1.3722558978526875e+01 1.6234489016866654e+01 7.3386067316565002e+00 + 12 -6.7120137869989485e+00 -3.2968581748914079e+00 -3.0247094646845269e+00 + 13 3.2316909876695732e-01 -9.4124994191809961e+00 1.5011498933843111e+01 + 14 1.0495738409782213e+01 -5.5134092504499392e+00 7.0159261877859711e+00 + 15 -2.4305376000963623e+01 3.5756649720635800e+00 -2.2527734458099950e+01 + 16 3.7161542095471747e+00 -2.8731595277798254e+00 -4.6050579724152074e+00 + 17 -6.4799969742913088e-01 -5.7421866394270609e+00 -7.7264558967425989e+00 + 18 -1.1907278574919933e-01 1.9026950648555808e+01 -5.6288253648040598e+00 + 19 -5.7140919018073539e+00 -7.0170551648043977e+00 -1.0910882421346086e+01 + 20 -1.4281381337219004e+01 3.0171248283637091e+00 -2.3009386215245646e+00 + 21 1.1633764023235113e+01 4.1353445865936145e+00 -2.3739758259468601e+01 + 22 -7.0623936613061824e+00 -1.2888281677363311e+01 1.3088657381724337e+01 + 23 -3.6007151432280211e+00 1.1354615843908720e+00 4.2600301124271356e+00 + 24 9.3346802233065116e+00 -1.4080250767719038e+01 8.5162255140264609e+00 + 25 -7.8427474971079656e+00 -4.7754637246776079e+00 -1.9403747740982496e+01 + 26 -3.7391228412677413e+00 1.9606663508176359e-01 4.7881550102383477e+00 + 27 1.0563289436921391e-01 6.9013112204358711e+00 4.5648539408008304e+00 + 28 -9.8360983166008218e+00 -7.1739355098872948e-01 -5.4182461340713486e+00 + 29 -4.1099028712689627e+00 -9.5274215037112846e+00 -1.7962811812418344e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 4.9266460967642843e+01 -5.9111413750583637e+01 1.4545481800287564e+02 3.5635963940478575e+01 -6.4251320017736717e+01 -1.2363508335441071e+02 +run_forces: ! |2 + 1 -1.3719442909413937e+01 -4.9666156334765059e+00 8.7599181534335386e+00 + 2 1.0391174870901938e+01 -8.6507911270806890e+00 2.1056097628746766e+00 + 3 4.2495251233698275e+00 3.8437663925916445e+00 -3.5045009657490156e+00 + 4 8.3932351062524155e+00 -2.0030337673750402e+00 3.8272790802088474e-01 + 5 -3.2757253735836840e+00 -8.3325031298511232e-01 1.7152252455143778e+01 + 6 -7.9733082813698939e+00 1.6777392958375097e+00 -1.4421849525714798e+01 + 7 1.4630307032129375e+01 2.0436521539550192e+01 -4.1549025034832399e+00 + 8 -1.0937454887747506e+01 1.3168617760103691e+01 2.5463421161558834e+01 + 9 1.0985589841094063e+01 -2.4195564454330718e+01 -4.3241673350660701e+00 + 10 6.3630015399831850e+00 -1.1927897676460454e+01 1.1025310238302538e+01 + 11 -9.9220745946968036e-01 -8.5794641759877450e+00 1.8650992727478291e+00 + 12 -1.3263925601780343e+01 -1.1515905270341566e+01 -9.6187877981563581e+00 + 13 -6.1625444464780745e+00 1.1413958091348704e+01 -7.3441718444905773e+00 + 14 1.3001579943448509e+00 3.7185212706389123e+01 -2.7912385686771604e+01 + 15 -6.8717194465009470e+00 1.8419025200600061e+01 -5.0795914343055593e+00 + 16 -1.9442609578275103e+01 2.4147187716181118e+00 2.5786155289050487e+00 + 17 -1.6260303719465991e+01 -1.1801162696943075e+01 1.9673377485657529e+01 + 18 1.4566204321128769e+01 -3.0235234907022587e+01 1.0905297377717281e+01 + 19 -1.0074685751023591e+01 5.3873018678994198e+00 -1.7378513715604424e+01 + 20 1.6064584839990744e+01 4.8406903684848972e+00 -8.5147142504480531e+00 + 21 1.2639813979842121e+01 -9.4362927696862950e+00 -3.7870406042380140e+00 + 22 3.1017290337441961e-01 1.4664671892692001e+01 5.8641592626050061e+00 + 23 1.3393222536146498e+01 -1.9013710469117922e+00 6.8765390626419194e+00 + 24 3.4310818063008952e-02 -1.4273017541160232e+01 6.0598981914849865e+00 + 25 1.4161064695435657e+00 8.2913896919499308e+00 -5.5215547745837821e+00 + 26 -5.6962178521803175e-01 -3.5765106637569533e+00 -5.5013272233283974e+00 + 27 1.3653624914977991e+00 -5.9363949579710917e+00 7.6647361174567505e+00 + 28 -1.6762592783918939e+00 -3.8420052862466951e+00 3.3757261594299082e+00 + 29 -4.8829613489439101e+00 1.1930898708671284e+01 -1.2689180476040610e+01 +... diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 4de794a1ca..6d1c0f479e 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -1147,7 +1147,7 @@ TEST_F(AtomStyleTest, ellipsoid) auto type = lmp->atom->type; auto ellipsoid = lmp->atom->ellipsoid; auto rmass = lmp->atom->rmass; - auto avec = (AtomVecEllipsoid *)lmp->atom->avec; + auto avec = dynamic_cast(lmp->atom->avec); auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); @@ -1258,7 +1258,7 @@ TEST_F(AtomStyleTest, ellipsoid) type = lmp->atom->type; ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; - avec = (AtomVecEllipsoid *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -1323,7 +1323,7 @@ TEST_F(AtomStyleTest, ellipsoid) ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; - avec = (AtomVecEllipsoid *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); @@ -1476,7 +1476,7 @@ TEST_F(AtomStyleTest, line) auto type = lmp->atom->type; auto line = lmp->atom->line; auto rmass = lmp->atom->rmass; - auto avec = (AtomVecLine *)lmp->atom->avec; + auto avec = dynamic_cast(lmp->atom->avec); auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); @@ -1569,7 +1569,7 @@ TEST_F(AtomStyleTest, line) type = lmp->atom->type; line = lmp->atom->line; rmass = lmp->atom->rmass; - avec = (AtomVecLine *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -1614,7 +1614,7 @@ TEST_F(AtomStyleTest, line) line = lmp->atom->line; rmass = lmp->atom->rmass; - avec = (AtomVecLine *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); @@ -1760,7 +1760,7 @@ TEST_F(AtomStyleTest, tri) auto tri = lmp->atom->tri; auto rmass = lmp->atom->rmass; auto radius = lmp->atom->radius; - auto avec = (AtomVecTri *)lmp->atom->avec; + auto avec = dynamic_cast(lmp->atom->avec); auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); @@ -1914,7 +1914,7 @@ TEST_F(AtomStyleTest, tri) tri = lmp->atom->tri; rmass = lmp->atom->rmass; radius = lmp->atom->radius; - avec = (AtomVecTri *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -2023,7 +2023,7 @@ TEST_F(AtomStyleTest, tri) tri = lmp->atom->tri; rmass = lmp->atom->rmass; - avec = (AtomVecTri *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); @@ -2081,7 +2081,7 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto avec = (AtomVecBody *)lmp->atom->avec; + auto avec = dynamic_cast(lmp->atom->avec); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(avec->bptr, nullptr); ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle")); @@ -2344,7 +2344,7 @@ TEST_F(AtomStyleTest, body_nparticle) rmass = lmp->atom->rmass; radius = lmp->atom->radius; angmom = lmp->atom->angmom; - avec = (AtomVecBody *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); @@ -2484,7 +2484,7 @@ TEST_F(AtomStyleTest, body_nparticle) command("replicate 1 1 2"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); - avec = (AtomVecBody *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 8); @@ -2599,7 +2599,7 @@ TEST_F(AtomStyleTest, body_nparticle) body = lmp->atom->body; rmass = lmp->atom->rmass; radius = lmp->atom->radius; - avec = (AtomVecBody *)lmp->atom->avec; + avec = dynamic_cast(lmp->atom->avec); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); @@ -3048,7 +3048,7 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto hybrid = (AtomVecHybrid *)lmp->atom->avec; + auto hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); @@ -3079,7 +3079,7 @@ TEST_F(AtomStyleTest, template_charge) command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_NE(lmp->atom->avec, nullptr); - hybrid = (AtomVecHybrid *)lmp->atom->avec; + hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); @@ -4189,7 +4189,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto hybrid = (AtomVecHybrid *)lmp->atom->avec; + auto hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); @@ -4276,7 +4276,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); - hybrid = (AtomVecHybrid *)lmp->atom->avec; + hybrid = dynamic_cast(lmp->atom->avec); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); @@ -4306,7 +4306,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) auto ellipsoid = lmp->atom->ellipsoid; auto rmass = lmp->atom->rmass; - auto avec = (AtomVecEllipsoid *)hybrid->styles[1]; + auto avec = dynamic_cast(hybrid->styles[1]); auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); @@ -4408,7 +4408,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) command("replicate 1 1 2 bbox"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - hybrid = (AtomVecHybrid *)lmp->atom->avec; + hybrid = dynamic_cast(lmp->atom->avec); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); @@ -4429,7 +4429,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) type = lmp->atom->type; ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; - avec = (AtomVecEllipsoid *)hybrid->styles[1]; + avec = dynamic_cast(hybrid->styles[1]); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -4494,8 +4494,8 @@ TEST_F(AtomStyleTest, full_ellipsoid) ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; - hybrid = (AtomVecHybrid *)lmp->atom->avec; - avec = (AtomVecEllipsoid *)hybrid->styles[1]; + hybrid = dynamic_cast(lmp->atom->avec); + avec = dynamic_cast(hybrid->styles[1]); bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); @@ -4839,7 +4839,7 @@ TEST_F(AtomStyleTest, oxdna) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto hybrid = (AtomVecHybrid *)lmp->atom->avec; + auto hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 3); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond")); @@ -5014,7 +5014,7 @@ TEST_F(AtomStyleTest, oxdna) ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); - hybrid = (AtomVecHybrid *)lmp->atom->avec; + hybrid = dynamic_cast(lmp->atom->avec); ASSERT_EQ(hybrid->nstyles, 3); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond")); @@ -5058,7 +5058,7 @@ TEST_F(AtomStyleTest, oxdna) auto ellipsoid = lmp->atom->ellipsoid; auto rmass = lmp->atom->rmass; - auto avec = (AtomVecEllipsoid *)hybrid->styles[1]; + auto avec = dynamic_cast(hybrid->styles[1]); auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -0.33741452300167507, EPSILON); diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt index f66b333db1..93573eb297 100644 --- a/unittest/fortran/CMakeLists.txt +++ b/unittest/fortran/CMakeLists.txt @@ -21,20 +21,6 @@ if(CMAKE_Fortran_COMPILER) endif() get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE) - if(BUILD_MPI) - find_package(MPI REQUIRED) - if((NOT MPI_Fortran_FOUND) OR (NOT MPI_Fortran_HAVE_F77_HEADER)) - message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran") - return() - endif() - else() - add_library(fmpi_stubs STATIC mpi_stubs.f90) - get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME) - if (_tmp_fc STREQUAL "flang") - target_link_libraries(fmpi_stubs PUBLIC gfortran) - endif() - add_library(MPI::MPI_Fortran ALIAS fmpi_stubs) - endif() add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE} keepstuff.f90) get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME) @@ -42,68 +28,68 @@ if(CMAKE_Fortran_COMPILER) target_link_libraries(flammps PUBLIC gfortran) endif() - if(MPI_Fortran_HAVE_F90_MODULE) - add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90) - target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) - target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran") - add_test(NAME FortranOpen COMMAND test_fortran_create) - else() - message(STATUS "Skipping FortranOpen test since no working F90 MPI module was found") - endif() + add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90) + target_link_libraries(test_fortran_create PRIVATE flammps lammps GTest::GTestMain) + target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran") + add_test(NAME FortranOpen COMMAND test_fortran_create) add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90) - target_link_libraries(test_fortran_commands PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_commands PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranCommands COMMAND test_fortran_commands) add_executable(test_fortran_get_thermo wrap_get_thermo.cpp test_fortran_get_thermo.f90) - target_link_libraries(test_fortran_get_thermo PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_get_thermo PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranGetThermo COMMAND test_fortran_get_thermo) add_executable(test_fortran_box wrap_box.cpp test_fortran_box.f90) - target_link_libraries(test_fortran_box PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_box PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranBox COMMAND test_fortran_box) add_executable(test_fortran_properties wrap_properties.cpp test_fortran_properties.f90 test_fortran_commands.f90) - target_link_libraries(test_fortran_properties PRIVATE flammps lammps MPI::MPI_Fortran GTest::GMockMain) + target_link_libraries(test_fortran_properties PRIVATE flammps lammps GTest::GMockMain) add_test(NAME FortranProperties COMMAND test_fortran_properties) add_executable(test_fortran_extract_global wrap_extract_global.cpp test_fortran_extract_global.f90) - target_link_libraries(test_fortran_extract_global PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_extract_global PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranExtractGlobal COMMAND test_fortran_extract_global) add_executable(test_fortran_extract_atom wrap_extract_atom.cpp test_fortran_extract_atom.f90) - target_link_libraries(test_fortran_extract_atom PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_extract_atom PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranExtractAtom COMMAND test_fortran_extract_atom) add_executable(test_fortran_extract_compute wrap_extract_compute.cpp test_fortran_extract_compute.f90) - target_link_libraries(test_fortran_extract_compute PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_extract_compute PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranExtractCompute COMMAND test_fortran_extract_compute) add_executable(test_fortran_extract_fix wrap_extract_fix.cpp test_fortran_extract_fix.f90) - target_link_libraries(test_fortran_extract_fix PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_extract_fix PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranExtractFix COMMAND test_fortran_extract_fix) add_executable(test_fortran_extract_variable wrap_extract_variable.cpp test_fortran_extract_variable.f90) target_compile_definitions(test_fortran_extract_variable PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR}) - target_link_libraries(test_fortran_extract_variable PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_extract_variable PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranExtractVariable COMMAND test_fortran_extract_variable) add_executable(test_fortran_gather_scatter wrap_gather_scatter.cpp test_fortran_gather_scatter.f90) - target_link_libraries(test_fortran_gather_scatter PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_gather_scatter PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranGatherScatter COMMAND test_fortran_gather_scatter) add_executable(test_fortran_create_atoms wrap_create_atoms.cpp test_fortran_create_atoms.f90) - target_link_libraries(test_fortran_create_atoms PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_link_libraries(test_fortran_create_atoms PRIVATE flammps lammps GTest::GTestMain) add_test(NAME FortranCreateAtoms COMMAND test_fortran_create_atoms) add_executable(test_fortran_configuration wrap_configuration.cpp test_fortran_configuration.f90 test_fortran_commands.f90) - target_link_libraries(test_fortran_configuration PRIVATE flammps lammps MPI::MPI_Fortran GTest::GMockMain) + target_link_libraries(test_fortran_configuration PRIVATE flammps lammps GTest::GMockMain) add_test(NAME FortranConfiguration COMMAND test_fortran_configuration) add_executable(test_fortran_neighlist wrap_neighlist.cpp test_fortran_neighlist.f90) - target_link_libraries(test_fortran_neighlist PRIVATE flammps lammps MPI::MPI_Fortran GTest::GMockMain) + target_link_libraries(test_fortran_neighlist PRIVATE flammps lammps GTest::GMockMain) add_test(NAME FortranNeighlist COMMAND test_fortran_neighlist) + add_executable(test_fortran_fixexternal wrap_fixexternal.cpp test_fortran_fixexternal.f90) + target_link_libraries(test_fortran_fixexternal PRIVATE flammps lammps GTest::GMockMain) + add_test(NAME FortranFixExternal COMMAND test_fortran_fixexternal) + else() message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran compiler") endif() diff --git a/unittest/fortran/mpi_stubs.f90 b/unittest/fortran/mpi_stubs.f90 deleted file mode 100644 index 8601f436d2..0000000000 --- a/unittest/fortran/mpi_stubs.f90 +++ /dev/null @@ -1,20 +0,0 @@ -MODULE MPI - IMPLICIT NONE - PRIVATE - - INTEGER, PARAMETER :: MPI_COMM_WORLD=0 - INTEGER, PARAMETER :: MPI_SUCCESS=0 - - PUBLIC :: MPI_COMM_WORLD, MPI_SUCCESS, & - mpi_comm_split - -CONTAINS - - SUBROUTINE mpi_comm_split(comm,color,key,newcomm,ierr) - INTEGER, INTENT(in) :: comm,color,key - INTEGER, INTENT(out) :: newcomm,ierr - - newcomm = comm + 1 - ierr = 0 - END SUBROUTINE mpi_comm_split -END MODULE MPI diff --git a/unittest/fortran/test_fortran_create.f90 b/unittest/fortran/test_fortran_create.f90 index 4ea2a33cfe..fed67064f0 100644 --- a/unittest/fortran/test_fortran_create.f90 +++ b/unittest/fortran/test_fortran_create.f90 @@ -1,3 +1,20 @@ +MODULE MYMPI + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int + + IMPLICIT NONE + PRIVATE + PUBLIC :: lmp_comm_split + + INTERFACE + FUNCTION lmp_comm_split(color, key) BIND(C,name='create_mpi_comm_split') + IMPORT :: c_int + IMPLICIT NONE + INTEGER(c_int), VALUE, INTENT(IN) :: color, key + INTEGER(c_int) :: lmp_comm_split + END FUNCTION lmp_comm_split + END INTERFACE +END MODULE MYMPI + FUNCTION f_lammps_no_mpi_no_args() BIND(C, name="f_lammps_no_mpi_no_args") USE ISO_C_BINDING, ONLY: c_ptr USE liblammps @@ -25,35 +42,35 @@ END FUNCTION f_lammps_no_mpi_with_args FUNCTION f_lammps_open_no_args() BIND(C, name="f_lammps_open_no_args") USE ISO_C_BINDING, ONLY: c_ptr - USE MPI, ONLY: MPI_COMM_WORLD, mpi_comm_split + USE MYMPI, ONLY: lmp_comm_split USE liblammps USE keepstuff, ONLY: lmp,mycomm IMPLICIT NONE TYPE(c_ptr) :: f_lammps_open_no_args - INTEGER :: color, key, ierr + INTEGER :: color, key color = 1 key = 1 - CALL mpi_comm_split(MPI_COMM_WORLD, color, key, mycomm, ierr) + mycomm = lmp_comm_split(color, key) lmp = lammps(comm=mycomm) f_lammps_open_no_args = lmp%handle END FUNCTION f_lammps_open_no_args FUNCTION f_lammps_open_with_args() BIND(C, name="f_lammps_open_with_args") USE ISO_C_BINDING, ONLY: c_ptr - USE MPI, ONLY: MPI_COMM_WORLD, mpi_comm_split + USE MYMPI, ONLY: lmp_comm_split USE liblammps USE keepstuff, ONLY: lmp,mycomm IMPLICIT NONE TYPE(c_ptr) :: f_lammps_open_with_args - INTEGER :: color, key, ierr + INTEGER :: color, key CHARACTER(len=12), DIMENSION(4), PARAMETER :: args = & [ CHARACTER(len=12) :: 'liblammps', '-log', 'none', '-nocite' ] color = 2 key = 1 - CALL mpi_comm_split(MPI_COMM_WORLD, color, key, mycomm, ierr) + mycomm = lmp_comm_split(color, key) lmp = lammps(args,mycomm) f_lammps_open_with_args = lmp%handle END FUNCTION f_lammps_open_with_args diff --git a/unittest/fortran/test_fortran_fixexternal.f90 b/unittest/fortran/test_fortran_fixexternal.f90 new file mode 100644 index 0000000000..d46e1ec673 --- /dev/null +++ b/unittest/fortran/test_fortran_fixexternal.f90 @@ -0,0 +1,424 @@ +MODULE ext_stuff + USE, INTRINSIC :: ISO_Fortran_ENV, ONLY : error_unit + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t, c_loc + USE LIBLAMMPS + IMPLICIT NONE + + INTEGER, PARAMETER :: vec_length = 8 + REAL(c_double), SAVE :: direction = 1.0_c_double + REAL(c_double), DIMENSION(:,:), POINTER, SAVE :: f3 => NULL(), f4 => NULL() + +CONTAINS + + SUBROUTINE f_lammps_reverse_direction() BIND(C) + direction = -direction + END SUBROUTINE f_lammps_reverse_direction + + SUBROUTINE f_callback_ss(instance, timestep, id, x, f) + CLASS(*), INTENT(INOUT) :: instance + INTEGER(c_int) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f + REAL(c_double), DIMENSION(SIZE(id)) :: e + REAL(c_double), DIMENSION(6,SIZE(id)) :: v + + WHERE (id == 1) + f(1,:) = 1.0_c_double + f(2,:) = -1.0_c_double + f(3,:) = 1.25_c_double + e = 1.0_c_double + v(1,:) = 1.0_c_double + v(2,:) = 2.0_c_double + v(3,:) = -1.0_c_double + v(4,:) = -2.0_c_double + v(5,:) = 3.0_c_double + v(6,:) = -3.0_c_double + ELSEWHERE + f(1,:) = -1.0_c_double + f(2,:) = +1.0_c_double + f(3,:) = -1.25_c_double + e = 10.0_c_double + v(1,:) = 10.0_c_double + v(2,:) = 20.0_c_double + v(3,:) = -10.0_c_double + v(4,:) = -20.0_c_double + v(5,:) = 30.0_c_double + v(6,:) = -30.0_c_double + END WHERE + SELECT TYPE (instance) + CLASS IS (lammps) + CALL instance%fix_external_set_energy_peratom('ext1', e) + CALL instance%fix_external_set_virial_peratom('ext1', v) + CLASS DEFAULT + WRITE(error_unit,*) 'UMM...this should never happen.' + STOP 1 + END SELECT + END SUBROUTINE f_callback_ss + + SUBROUTINE f_callback_sb(instance, timestep, id, x, f) + CLASS(*), INTENT(INOUT) :: instance + INTEGER(c_int64_t) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f + REAL(c_double), DIMENSION(SIZE(id)) :: e + REAL(c_double), DIMENSION(6,SIZE(id)) :: v + + WHERE (id == 1_c_int) + f(1,:) = 1.0_c_double + f(2,:) = -1.0_c_double + f(3,:) = 1.25_c_double + e = 1.0_c_double + v(1,:) = 1.0_c_double + v(2,:) = 2.0_c_double + v(3,:) = -1.0_c_double + v(4,:) = -2.0_c_double + v(5,:) = 3.0_c_double + v(6,:) = -3.0_c_double + ELSEWHERE + f(1,:) = -1.0_c_double + f(2,:) = +1.0_c_double + f(3,:) = -1.25_c_double + e = 10.0_c_double + v(1,:) = 10.0_c_double + v(2,:) = 20.0_c_double + v(3,:) = -10.0_c_double + v(4,:) = -20.0_c_double + v(5,:) = 30.0_c_double + v(6,:) = -30.0_c_double + END WHERE + SELECT TYPE (instance) + CLASS IS (lammps) + CALL instance%fix_external_set_energy_peratom('ext1', e) + CALL instance%fix_external_set_virial_peratom('ext1', v) + CLASS DEFAULT + WRITE(error_unit,*) 'UMM...this should never happen.' + STOP 1 + END SELECT + END SUBROUTINE f_callback_sb + + SUBROUTINE f_callback_bb(instance, timestep, id, x, f) + CLASS(*), INTENT(INOUT) :: instance + INTEGER(c_int64_t) :: timestep + INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f + REAL(c_double), DIMENSION(SIZE(id)) :: e + REAL(c_double), DIMENSION(6,SIZE(id)) :: v + + WHERE (id == 1_c_int64_t) + f(1,:) = 1.0_c_double + f(2,:) = -1.0_c_double + f(3,:) = 1.25_c_double + e = 1.0_c_double + v(1,:) = 1.0_c_double + v(2,:) = 2.0_c_double + v(3,:) = -1.0_c_double + v(4,:) = -2.0_c_double + v(5,:) = 3.0_c_double + v(6,:) = -3.0_c_double + ELSEWHERE + f(1,:) = -1.0_c_double + f(2,:) = +1.0_c_double + f(3,:) = -1.25_c_double + e = 10.0_c_double + v(1,:) = 10.0_c_double + v(2,:) = 20.0_c_double + v(3,:) = -10.0_c_double + v(4,:) = -20.0_c_double + v(5,:) = 30.0_c_double + v(6,:) = -30.0_c_double + END WHERE + SELECT TYPE (instance) + CLASS IS (lammps) + CALL instance%fix_external_set_energy_peratom('ext1', e) + CALL instance%fix_external_set_virial_peratom('ext1', v) + CLASS DEFAULT + WRITE(error_unit,*) 'UMM...this should never happen.' + STOP 1 + END SELECT + END SUBROUTINE f_callback_bb + + SUBROUTINE f_callback2_ss(entity, timestep, id, x, f) + CLASS(*), INTENT(INOUT), target :: entity + INTEGER(c_int) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f + + SELECT TYPE (entity) + TYPE IS (REAL(c_double)) + WHERE (id == 1_c_int) + f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double + f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double) + f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double + ELSEWHERE + f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double) + f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double + f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double) + END WHERE + CLASS DEFAULT + WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in& + & f_callback2_ss' + STOP 1 + END SELECT + END SUBROUTINE f_callback2_ss + + SUBROUTINE f_callback2_sb(entity, timestep, id, x, f) + CLASS(*), INTENT(INOUT), target :: entity + INTEGER(c_int64_t) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f + + SELECT TYPE (entity) + TYPE IS (REAL(c_double)) + WHERE (id == 1_c_int) + f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double + f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double) + f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double + ELSEWHERE + f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double) + f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double + f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double) + END WHERE + CLASS DEFAULT + WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in& + & f_callback2_sb' + STOP 1 + END SELECT + END SUBROUTINE f_callback2_sb + + SUBROUTINE f_callback2_bb(entity, timestep, id, x, f) + CLASS(*), INTENT(INOUT), target :: entity + INTEGER(c_int64_t) :: timestep + INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f + + SELECT TYPE (entity) + TYPE IS (REAL(c_double)) + WHERE (id == 1_c_int64_t) + f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double + f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double) + f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double + ELSEWHERE + f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double) + f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double + f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double) + END WHERE + CLASS DEFAULT + WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in& + & f_callback2_sb' + STOP 1 + END SELECT + END SUBROUTINE f_callback2_bb +END MODULE ext_stuff + +FUNCTION f_lammps_with_args() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr + USE liblammps + USE keepstuff, ONLY: lmp + IMPLICIT NONE + TYPE(c_ptr) :: f_lammps_with_args + + CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = & + [ CHARACTER(len=12) :: 'liblammps', '-log', 'none', & + '-echo','screen','-nocite','-var','zpos','1.5','-var','x','2'] + + lmp = lammps(args) + f_lammps_with_args = lmp%handle +END FUNCTION f_lammps_with_args + +SUBROUTINE f_lammps_close() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_null_ptr + USE liblammps + USE keepstuff, ONLY: lmp + IMPLICIT NONE + + CALL lmp%close() + lmp%handle = c_null_ptr +END SUBROUTINE f_lammps_close + +SUBROUTINE f_lammps_setup_fix_external_callback() BIND(C) + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input + USE ext_stuff, ONLY : vec_length + IMPLICIT NONE + + CALL lmp%commands_list(demo_input) + CALL lmp%commands_list(cont_input) + CALL lmp%commands_list(pair_input) + CALL lmp%command('neigh_modify exclude group all all') + CALL lmp%command('fix ext1 all external pf/callback 1 1') + CALL lmp%command('fix ext2 all external pf/callback 1 1') + CALL lmp%fix_external_set_vector_length('ext2', vec_length) +END SUBROUTINE f_lammps_setup_fix_external_callback + +SUBROUTINE f_lammps_setup_fix_external_array() BIND(C) + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input + USE ext_stuff, ONLY : f3, f4 + IMPLICIT NONE + + CALL lmp%commands_list(demo_input) + CALL lmp%commands_list(cont_input) + CALL lmp%commands_list(pair_input) + CALL lmp%command('neigh_modify exclude group all all') + CALL lmp%command('fix ext3 all external pf/array 1') + CALL lmp%command('fix ext4 all external pf/array 1') + CALL lmp%command('thermo_style custom step pxx pe etotal') + CALL lmp%command('thermo_modify norm no') + CALL lmp%command('thermo 100') + f3 = lmp%fix_external_get_force('ext3') + f4 = lmp%fix_external_get_force('ext4') +END SUBROUTINE f_lammps_setup_fix_external_array + +SUBROUTINE f_lammps_set_fix_external_callbacks() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + USE ext_stuff + IMPLICIT NONE + INTEGER :: size_bigint, size_tagint, nlocal + + nlocal = lmp%extract_setting('nlocal') + + size_bigint = lmp%extract_setting('bigint') + size_tagint = lmp%extract_setting('tagint') + IF (size_bigint == 4_c_int .AND. size_tagint == 4_c_int) THEN + CALL lmp%set_fix_external_callback('ext1', f_callback_ss, lmp) + CALL lmp%set_fix_external_callback('ext2', f_callback2_ss, direction) + ELSE IF (size_bigint == 8_c_int .AND. size_tagint == 8_c_int) THEN + CALL lmp%set_fix_external_callback('ext1', f_callback_bb, lmp) + CALL lmp%set_fix_external_callback('ext2', f_callback2_bb, direction) + ELSE + CALL lmp%set_fix_external_callback('ext1', f_callback_sb, lmp) + CALL lmp%set_fix_external_callback('ext2', f_callback2_sb, direction) + END IF +END SUBROUTINE f_lammps_set_fix_external_callbacks + +SUBROUTINE f_lammps_get_force (i, ptr) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_ptr, C_F_POINTER + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: i + TYPE(c_ptr), INTENT(IN), VALUE :: ptr + REAL(c_double), DIMENSION(:,:), POINTER :: force => NULL() + REAL(c_double), DIMENSION(:), POINTER :: f => NULL() + + CALL C_F_POINTER(ptr, f, [3]) + force = lmp%extract_atom('f') + f = force(:,i) +END SUBROUTINE f_lammps_get_force + +SUBROUTINE f_lammps_find_forces() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + USE ext_stuff, ONLY : f3, f4 + IMPLICIT NONE + INTEGER(c_int) :: size_tagint + INTEGER(c_int), DIMENSION(:), POINTER :: id + INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag + + f3(:,:) = 0.0_c_double + f4(:,:) = 0.0_c_double + size_tagint = lmp%extract_setting('tagint') + IF (size_tagint == 4_c_int) THEN + id = lmp%extract_atom('id') + WHERE (id == 1_c_int) + f3(1,:) = 4.0_c_double + f3(2,:) = -4.0_c_double + f3(3,:) = 6.0_c_double + f4(1,:) = 10.0_c_double + f4(2,:) = -10.0_c_double + f4(3,:) = 12.0_c_double + ELSEWHERE + f3(1,:) = 5.0_c_double + f3(2,:) = -5.0_c_double + f3(3,:) = 7.0_c_double + f4(1,:) = 11.0_c_double + f4(2,:) = -11.0_c_double + f4(3,:) = 13.0_c_double + END WHERE + ELSE + tag = lmp%extract_atom('id') + WHERE (tag == 1_c_int64_t) + f3(1,:) = 4.0_c_double + f3(2,:) = -4.0_c_double + f3(3,:) = 6.0_c_double + f4(1,:) = 10.0_c_double + f4(2,:) = -10.0_c_double + f4(3,:) = 12.0_c_double + ELSEWHERE + f3(1,:) = 5.0_c_double + f3(2,:) = -5.0_c_double + f3(3,:) = 7.0_c_double + f4(1,:) = 11.0_c_double + f4(2,:) = -11.0_c_double + f4(3,:) = 13.0_c_double + END WHERE + END IF +END SUBROUTINE f_lammps_find_forces + +SUBROUTINE f_lammps_add_energy() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + + CALL lmp%fix_external_set_energy_global('ext3', -20.2_c_double); +END SUBROUTINE f_lammps_add_energy + +SUBROUTINE f_lammps_set_virial() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + + CALL lmp%fix_external_set_virial_global('ext4', [1.0_c_double, & + 2.0_c_double, 2.5_c_double, -1.0_c_double, -2.25_c_double, -3.02_c_double]) +END SUBROUTINE f_lammps_set_virial + +FUNCTION f_lammps_find_peratom_energy(i) RESULT(energy) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: i + REAL(c_double) :: energy + REAL(c_double), DIMENSION(:), POINTER :: e + + e = lmp%extract_compute('peratom', lmp%style%atom, lmp%type%vector) + energy = e(i) +END FUNCTION f_lammps_Find_peratom_energy + +SUBROUTINE f_lammps_find_peratom_virial(v, i) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + REAL(c_double), DIMENSION(6) :: v + INTEGER(c_int), INTENT(IN), VALUE :: i + REAL(c_double), DIMENSION(:,:), POINTER :: virial + + virial = lmp%extract_compute('vperatom', lmp%style%atom, lmp%type%array) + v = virial(:,i) +END SUBROUTINE f_lammps_find_peratom_virial + +SUBROUTINE f_lammps_fixexternal_set_vector() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + USE ext_stuff, ONLY : vec_length + IMPLICIT NONE + REAL(c_double), DIMENSION(vec_length) :: v + INTEGER :: i + DO i = 1, vec_length + v(i) = REAL(i, c_double) + CALL lmp%fix_external_set_vector('ext2', i, v(i)) + END DO +END SUBROUTINE f_lammps_fixexternal_set_vector diff --git a/unittest/fortran/test_fortran_gather_scatter.f90 b/unittest/fortran/test_fortran_gather_scatter.f90 index 2115a10394..ab345127e5 100644 --- a/unittest/fortran/test_fortran_gather_scatter.f90 +++ b/unittest/fortran/test_fortran_gather_scatter.f90 @@ -24,13 +24,17 @@ END SUBROUTINE f_lammps_close SUBROUTINE f_lammps_setup_gather_scatter() BIND(C) USE LIBLAMMPS - USE keepstuff, ONLY : lmp, big_input, cont_input, more_input + USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input IMPLICIT NONE CALL lmp%command('atom_modify map array') CALL lmp%commands_list(big_input) CALL lmp%commands_list(cont_input) CALL lmp%commands_list(more_input) + CALL lmp%commands_list(pair_input) + CALL lmp%command('mass 1 1.0') + CALL lmp%command("compute pe all pe/atom") + CALL lmp%command("fix dummy all ave/atom 1 1 1 c_pe") END SUBROUTINE f_lammps_setup_gather_scatter FUNCTION f_lammps_gather_atoms_mask(i) BIND(C) @@ -262,3 +266,90 @@ FUNCTION f_lammps_test_gather_bonds_big() BIND(C) RESULT(success) success = 0_c_int END IF END FUNCTION f_lammps_test_gather_bonds_big + +FUNCTION f_lammps_gather_pe_atom(i) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: i + REAL(c_double) :: f_lammps_gather_pe_atom + REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom + + CALL lmp%gather('c_pe', 1_c_int, pe_atom) + f_lammps_gather_pe_atom = pe_atom(i) +END FUNCTION f_lammps_gather_pe_atom + +FUNCTION f_lammps_gather_pe_atom_concat(i) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: i + REAL(c_double) :: f_lammps_gather_pe_atom_concat + REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom + INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tag + INTEGER :: j + + CALL lmp%gather_concat('id', 1_c_int, tag) + CALL lmp%gather_concat('c_pe', 1_c_int, pe_atom) + DO j = 1, SIZE(tag) + IF (tag(j) == i) THEN + f_lammps_gather_pe_atom_concat = pe_atom(j) + EXIT + END IF + END DO + f_lammps_gather_pe_atom_concat = pe_atom(i) +END FUNCTION f_lammps_gather_pe_atom_concat + +SUBROUTINE f_lammps_gather_pe_atom_subset(ids, pe) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), INTENT(IN) :: ids(2) + REAL(c_double), INTENT(OUT) :: pe(2) + REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom + INTEGER(c_int) :: natoms + + natoms = NINT(lmp%get_natoms(), c_int) + CALL lmp%gather_subset('c_pe', 1, ids, pe_atom) + pe(1:2) = pe_atom(1:2) +END SUBROUTINE f_lammps_gather_pe_atom_subset + +SUBROUTINE f_lammps_scatter_compute() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom + REAL(c_double) :: swap + + CALL lmp%gather('c_pe', 1_c_int, pe_atom) + + ! swap the computed energy of atoms 1 and 3 + swap = pe_atom(1) + pe_atom(1) = pe_atom(3) + pe_atom(3) = swap + + CALL lmp%scatter('c_pe', pe_atom) ! push the swap back to LAMMPS +END SUBROUTINE f_lammps_scatter_compute + +SUBROUTINE f_lammps_scatter_subset_compute() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), PARAMETER :: ids(2) = [3,1] + REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom + REAL(c_double) :: swap + + CALL lmp%gather_subset('c_pe', 1_c_int, ids, pe_atom) + + ! swap the computed energy of atoms 1 and 3 + swap = pe_atom(1) + pe_atom(1) = pe_atom(2) + pe_atom(2) = swap + + CALL lmp%scatter_subset('c_pe', ids, pe_atom) ! push the swap back to LAMMPS +END SUBROUTINE f_lammps_scatter_subset_compute diff --git a/unittest/fortran/test_fortran_properties.f90 b/unittest/fortran/test_fortran_properties.f90 index b68794ce14..4f22321076 100644 --- a/unittest/fortran/test_fortran_properties.f90 +++ b/unittest/fortran/test_fortran_properties.f90 @@ -72,10 +72,12 @@ FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C) CALL lmp%get_last_error_message(buffer, status) f_lammps_get_last_error_message = status ! and copy to C style string + errmesg(1:errlen) = c_null_char DO i=1, errlen errmesg(i) = buffer(i:i) IF (buffer(i:i) == c_null_char) EXIT END DO + errmesg(errlen) = c_null_char DEALLOCATE(buffer) END FUNCTION f_lammps_get_last_error_message diff --git a/unittest/fortran/wrap_create.cpp b/unittest/fortran/wrap_create.cpp index 04a62e4040..789e9fca6a 100644 --- a/unittest/fortran/wrap_create.cpp +++ b/unittest/fortran/wrap_create.cpp @@ -17,6 +17,14 @@ void f_lammps_close(); int f_lammps_get_comm(); } +// C wrapper to split MPI communicator w/o requiring a Fortran MPI lib +extern "C" int create_mpi_comm_split(int color, int key) +{ + MPI_Comm c_newcomm = MPI_COMM_NULL; + MPI_Comm_split(MPI_COMM_WORLD, color, key, &c_newcomm); + return MPI_Comm_c2f(c_newcomm); +} + TEST(open_no_mpi, no_args) { ::testing::internal::CaptureStdout(); diff --git a/unittest/fortran/wrap_fixexternal.cpp b/unittest/fortran/wrap_fixexternal.cpp new file mode 100644 index 0000000000..694aceb009 --- /dev/null +++ b/unittest/fortran/wrap_fixexternal.cpp @@ -0,0 +1,194 @@ + +// unit tests for gathering and scattering data from a LAMMPS instance through +// the Fortran wrapper + +#include "lammps.h" +#include "library.h" +#include +#include +#include +#include + +#include "gtest/gtest.h" + +// prototypes for Fortran reverse wrapper functions +extern "C" { +void *f_lammps_with_args(); +void f_lammps_close(); +void f_lammps_setup_fix_external_callback(); +void f_lammps_setup_fix_external_array(); +void f_lammps_set_fix_external_callbacks(); +void f_lammps_get_force(int, double*); +void f_lammps_reverse_direction(); +void f_lammps_find_forces(); +void f_lammps_add_energy(); +void f_lammps_set_virial(); +double f_lammps_find_peratom_energy(int); +void f_lammps_find_peratom_virial(double[6], int); +void f_lammps_fixexternal_set_vector(); +} + +using namespace LAMMPS_NS; + +class LAMMPS_fixexternal : public ::testing::Test { +protected: + LAMMPS_NS::LAMMPS *lmp; + LAMMPS_fixexternal() = default; + ~LAMMPS_fixexternal() override = default; + + void SetUp() override + { + ::testing::internal::CaptureStdout(); + lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); + } + void TearDown() override + { + ::testing::internal::CaptureStdout(); + f_lammps_close(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:"); + lmp = nullptr; + } +}; + +TEST_F(LAMMPS_fixexternal, callback) +{ + f_lammps_setup_fix_external_callback(); + f_lammps_set_fix_external_callbacks(); + lammps_command(lmp, "run 0"); + double f[3]; + f_lammps_get_force(1,f); + EXPECT_DOUBLE_EQ(f[0], 3.0); + EXPECT_DOUBLE_EQ(f[1], -3.0); + EXPECT_DOUBLE_EQ(f[2], 3.75); + f_lammps_get_force(2,f); + EXPECT_DOUBLE_EQ(f[0], -3.0); + EXPECT_DOUBLE_EQ(f[1], 3.0); + EXPECT_DOUBLE_EQ(f[2], -3.75); + + f_lammps_reverse_direction(); + f_lammps_set_fix_external_callbacks(); + lammps_command(lmp, "run 0"); + f_lammps_get_force(1,f); + EXPECT_DOUBLE_EQ(f[0], -1.0); + EXPECT_DOUBLE_EQ(f[1], 1.0); + EXPECT_DOUBLE_EQ(f[2], -1.25); + f_lammps_get_force(2,f); + EXPECT_DOUBLE_EQ(f[0], 1.0); + EXPECT_DOUBLE_EQ(f[1], -1.0); + EXPECT_DOUBLE_EQ(f[2], 1.25); +}; + +TEST_F(LAMMPS_fixexternal, array) +{ + f_lammps_setup_fix_external_array(); + double **f; + f = (double**) lammps_extract_atom(lmp, "f"); + f_lammps_find_forces(); + lammps_command(lmp, "run 0"); + EXPECT_DOUBLE_EQ(f[0][0], 14.0); + EXPECT_DOUBLE_EQ(f[0][1], -14.0); + EXPECT_DOUBLE_EQ(f[0][2], 18.0); + EXPECT_DOUBLE_EQ(f[1][0], 16.0); + EXPECT_DOUBLE_EQ(f[1][1], -16.0); + EXPECT_DOUBLE_EQ(f[1][2], 20.0); +}; + +TEST_F(LAMMPS_fixexternal, energy_global) +{ + f_lammps_setup_fix_external_array(); + double energy; + f_lammps_add_energy(); + lammps_command(lmp, "run 0"); + energy = lammps_get_thermo(lmp, "etotal"); + EXPECT_DOUBLE_EQ(energy, -20.2); +}; + +TEST_F(LAMMPS_fixexternal, virial_global) +{ + f_lammps_setup_fix_external_array(); + double virial[6], volume; + f_lammps_set_virial(); + lammps_command(lmp, "run 0"); + volume = lammps_get_thermo(lmp, "vol"); + virial[0] = lammps_get_thermo(lmp, "pxx"); + virial[1] = lammps_get_thermo(lmp, "pyy"); + virial[2] = lammps_get_thermo(lmp, "pzz"); + virial[3] = lammps_get_thermo(lmp, "pxy"); + virial[4] = lammps_get_thermo(lmp, "pxz"); + virial[5] = lammps_get_thermo(lmp, "pyz"); + EXPECT_DOUBLE_EQ(virial[0], 1.0/volume); + EXPECT_DOUBLE_EQ(virial[1], 2.0/volume); + EXPECT_DOUBLE_EQ(virial[2], 2.5/volume); + EXPECT_DOUBLE_EQ(virial[3], -1.0/volume); + EXPECT_DOUBLE_EQ(virial[4], -2.25/volume); + EXPECT_DOUBLE_EQ(virial[5], -3.02/volume); +}; + +TEST_F(LAMMPS_fixexternal, energy_peratom) +{ + f_lammps_setup_fix_external_callback(); + f_lammps_set_fix_external_callbacks(); + lammps_command(lmp, "compute peratom all pe/atom"); + double energy; + lammps_command(lmp, "run 0"); + int nlocal = lammps_extract_setting(lmp, "nlocal"); + for (int i = 1; i <= nlocal; i++) + { + energy = f_lammps_find_peratom_energy(i); + if (i == 1) + EXPECT_DOUBLE_EQ(energy, 1.0); + else + EXPECT_DOUBLE_EQ(energy, 10.0); + } +}; + +TEST_F(LAMMPS_fixexternal, virial_peratom) +{ + f_lammps_setup_fix_external_callback(); + f_lammps_set_fix_external_callbacks(); + lammps_command(lmp, "compute vperatom all stress/atom NULL"); + double virial[6]; + lammps_command(lmp, "run 0"); + int nlocal = lammps_extract_setting(lmp, "nlocal"); + for (int i = 1; i <= nlocal; i++) + { + f_lammps_find_peratom_virial(virial, i); + if (i == 1) + { + EXPECT_DOUBLE_EQ(virial[0], -1.0); + EXPECT_DOUBLE_EQ(virial[1], -2.0); + EXPECT_DOUBLE_EQ(virial[2], 1.0); + EXPECT_DOUBLE_EQ(virial[3], 2.0); + EXPECT_DOUBLE_EQ(virial[4], -3.0); + EXPECT_DOUBLE_EQ(virial[5], 3.0); + } + else + { + EXPECT_DOUBLE_EQ(virial[0], -10.0); + EXPECT_DOUBLE_EQ(virial[1], -20.0); + EXPECT_DOUBLE_EQ(virial[2], 10.0); + EXPECT_DOUBLE_EQ(virial[3], 20.0); + EXPECT_DOUBLE_EQ(virial[4], -30.0); + EXPECT_DOUBLE_EQ(virial[5], 30.0); + } + } +}; + +TEST_F(LAMMPS_fixexternal, vector) +{ + f_lammps_setup_fix_external_callback(); + f_lammps_set_fix_external_callbacks(); + f_lammps_fixexternal_set_vector(); + lammps_command(lmp, "run 0"); + double *v; + for (int i = 0; i < 8; i++) + { + v = (double*) lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL, + LMP_TYPE_VECTOR, i, 1); + EXPECT_DOUBLE_EQ(i+1, *v); + std::free(v); + } +}; diff --git a/unittest/fortran/wrap_gather_scatter.cpp b/unittest/fortran/wrap_gather_scatter.cpp index 9eb6082202..5eecf763a6 100644 --- a/unittest/fortran/wrap_gather_scatter.cpp +++ b/unittest/fortran/wrap_gather_scatter.cpp @@ -3,6 +3,7 @@ #include "lammps.h" #include "library.h" +#include "atom.h" #include #include #include @@ -26,6 +27,11 @@ void f_lammps_scatter_atoms_positions(); void f_lammps_setup_gather_bonds(); int f_lammps_test_gather_bonds_small(); int f_lammps_test_gather_bonds_big(); +double f_lammps_gather_pe_atom(int); +double f_lammps_gather_pe_atom_concat(int); +void f_lammps_gather_pe_atom_subset(int*, double*); +void f_lammps_scatter_compute(); +void f_lammps_scatter_subset_compute(); } using namespace LAMMPS_NS; @@ -208,11 +214,121 @@ TEST_F(LAMMPS_gather_scatter, scatter_atoms_subset_mask) TEST_F(LAMMPS_gather_scatter, gather_bonds) { - f_lammps_setup_gather_bonds(); + if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP(); + f_lammps_setup_gather_bonds(); #ifdef LAMMPS_BIGBIG - EXPECT_EQ(f_lammps_test_gather_bonds_big(), 1); + EXPECT_EQ(f_lammps_test_gather_bonds_big(), 1); #else - EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1); + EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1); +#endif +}; + +TEST_F(LAMMPS_gather_scatter, gather_compute) +{ +#ifdef LAMMPS_BIGBIG + GTEST_SKIP(); +#else + f_lammps_setup_gather_scatter(); + lammps_command(lmp, "run 0"); + int natoms = lmp->atom->natoms; + int *tag = lmp->atom->tag; + double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, + LMP_TYPE_VECTOR); + for (int i = 0; i < natoms; i++) + EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]); +#endif +}; + +TEST_F(LAMMPS_gather_scatter, gather_compute_concat) +{ +#ifdef LAMMPS_BIGBIG + GTEST_SKIP(); +#else + f_lammps_setup_gather_scatter(); + lammps_command(lmp, "run 0"); + int natoms = lmp->atom->natoms; + int *tag = lmp->atom->tag; + double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, + LMP_TYPE_VECTOR); + for (int i = 0; i < natoms; i++) + EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]); +#endif +}; + +TEST_F(LAMMPS_gather_scatter, gather_compute_subset) +{ +#ifdef LAMMPS_BIGBIG + GTEST_SKIP(); +#else + f_lammps_setup_gather_scatter(); + lammps_command(lmp, "run 0"); + int ids[2] = {3, 1}; + int *tag = lmp->atom->tag; + double pe[2] = {0.0, 0.0}; + int nlocal = lammps_extract_setting(lmp, "nlocal"); + double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, + LMP_TYPE_VECTOR); + + for (int i = 0; i < nlocal; i++) { + if(tag[i] == ids[0]) pe[0] = pa_pe[i]; + if(tag[i] == ids[1]) pe[1] = pa_pe[i]; + } + + double ftn_pe[2]; + f_lammps_gather_pe_atom_subset(ids, ftn_pe); + EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]); + EXPECT_DOUBLE_EQ(ftn_pe[1], pe[1]); +#endif +}; + +TEST_F(LAMMPS_gather_scatter, scatter_compute) +{ +#ifdef LAMMPS_BIGBIG + GTEST_SKIP(); +#else + f_lammps_setup_gather_scatter(); + int natoms = lmp->atom->natoms; + double *pe = new double[natoms]; + lammps_command(lmp, "run 0"); + lammps_gather(lmp, "c_pe", 1, 1, pe); + double *old_pe = new double[natoms]; + for (int i = 0; i < natoms; i++) + old_pe[i] = pe[i]; + EXPECT_DOUBLE_EQ(pe[0], old_pe[0]); + EXPECT_DOUBLE_EQ(pe[1], old_pe[1]); + EXPECT_DOUBLE_EQ(pe[2], old_pe[2]); + f_lammps_scatter_compute(); + lammps_gather(lmp, "c_pe", 1, 1, pe); + EXPECT_DOUBLE_EQ(pe[0], old_pe[2]); + EXPECT_DOUBLE_EQ(pe[1], old_pe[1]); + EXPECT_DOUBLE_EQ(pe[2], old_pe[0]); + delete[] old_pe; + delete[] pe; +#endif +}; + +TEST_F(LAMMPS_gather_scatter, scatter_subset_compute) +{ +#ifdef LAMMPS_BIGBIG + GTEST_SKIP(); +#else + f_lammps_setup_gather_scatter(); + int natoms = lmp->atom->natoms; + double *pe = new double[natoms]; + lammps_command(lmp, "run 0"); + lammps_gather(lmp, "c_pe", 1, 1, pe); + double *old_pe = new double[natoms]; + for (int i = 0; i < natoms; i++) + old_pe[i] = pe[i]; + EXPECT_DOUBLE_EQ(pe[0], old_pe[0]); + EXPECT_DOUBLE_EQ(pe[1], old_pe[1]); + EXPECT_DOUBLE_EQ(pe[2], old_pe[2]); + f_lammps_scatter_subset_compute(); + lammps_gather(lmp, "c_pe", 1, 1, pe); + EXPECT_DOUBLE_EQ(pe[0], old_pe[2]); + EXPECT_DOUBLE_EQ(pe[1], old_pe[1]); + EXPECT_DOUBLE_EQ(pe[2], old_pe[0]); + delete[] old_pe; + delete[] pe; #endif - }; diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index bd734bbcfd..58940f6600 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -300,6 +300,26 @@ TEST(Utils, valid_double9) ASSERT_TRUE(utils::is_double("+.0")); } +TEST(Utils, valid_double10) +{ + ASSERT_TRUE(utils::is_double("-0.15")); +} + +TEST(Utils, valid_double11) +{ + ASSERT_TRUE(utils::is_double("-27.5")); +} + +TEST(Utils, valid_double12) +{ + ASSERT_TRUE(utils::is_double("+0.15")); +} + +TEST(Utils, valid_double13) +{ + ASSERT_TRUE(utils::is_double("+27.5")); +} + TEST(Utils, empty_not_an_integer) { ASSERT_FALSE(utils::is_integer("")); @@ -315,6 +335,66 @@ TEST(Utils, text_not_an_integer) ASSERT_FALSE(utils::is_integer("one")); } +TEST(Utils, minus_not_an_integer1) +{ + ASSERT_FALSE(utils::is_integer("1-")); +} + +TEST(Utils, plus_not_an_integer1) +{ + ASSERT_FALSE(utils::is_integer("1+")); +} + +TEST(Utils, minus_not_an_integer2) +{ + ASSERT_FALSE(utils::is_integer("--1")); +} + +TEST(Utils, plus_not_an_integer2) +{ + ASSERT_FALSE(utils::is_integer("++1")); +} + +TEST(Utils, plusminus_not_an_integer1) +{ + ASSERT_FALSE(utils::is_integer("-+1")); +} + +TEST(Utils, plusminus_not_an_integer2) +{ + ASSERT_FALSE(utils::is_integer("+-1")); +} + +TEST(Utils, minus_not_a_double1) +{ + ASSERT_FALSE(utils::is_double("1-")); +} + +TEST(Utils, plus_not_a_double1) +{ + ASSERT_FALSE(utils::is_double("1+")); +} + +TEST(Utils, minus_not_a_double2) +{ + ASSERT_FALSE(utils::is_double("--1")); +} + +TEST(Utils, plus_not_a_double2) +{ + ASSERT_FALSE(utils::is_double("++1")); +} + +TEST(Utils, plusminus_not_a_double1) +{ + ASSERT_FALSE(utils::is_double("+-1")); +} + +TEST(Utils, plusminus_not_a_double2) +{ + ASSERT_FALSE(utils::is_double("-+1")); +} + TEST(Utils, text_not_a_double) { ASSERT_FALSE(utils::is_double("half")); @@ -365,6 +445,11 @@ TEST(Utils, signed_double_and_exponential) ASSERT_TRUE(utils::is_double("-10E-22")); } +TEST(Utils, signed_double_and_broken_exponential) +{ + ASSERT_FALSE(utils::is_double("-10e10-2")); +} + TEST(Utils, is_double_with_d_exponential) { ASSERT_FALSE(utils::is_double("10d22")); @@ -844,6 +929,44 @@ TEST(Utils, boundsbig_case3) ASSERT_EQ(nhi, -1); } +TEST(Utils, parse_grid_id) +{ + auto words = utils::parse_grid_id(FLERR, "c_1:full:density", nullptr); + ASSERT_THAT(words[0], StrEq("c_1")); + ASSERT_THAT(words[1], StrEq("full")); + ASSERT_THAT(words[2], StrEq("density")); + + words = utils::parse_grid_id(FLERR, "c_1:full:density[1]", nullptr); + ASSERT_THAT(words[0], StrEq("c_1")); + ASSERT_THAT(words[1], StrEq("full")); + ASSERT_THAT(words[2], StrEq("density[1]")); + + words = utils::parse_grid_id(FLERR, "c_1:full:density[*]", nullptr); + ASSERT_THAT(words[0], StrEq("c_1")); + ASSERT_THAT(words[1], StrEq("full")); + ASSERT_THAT(words[2], StrEq("density[*]")); + + words = utils::parse_grid_id(FLERR, "c_1_full_density", nullptr); + ASSERT_THAT(words[0], StrEq("")); + ASSERT_THAT(words[1], StrEq("")); + ASSERT_THAT(words[0], StrEq("")); + + words = utils::parse_grid_id(FLERR, "c_1:full:", nullptr); + ASSERT_THAT(words[0], StrEq("")); + ASSERT_THAT(words[1], StrEq("")); + ASSERT_THAT(words[0], StrEq("")); + + words = utils::parse_grid_id(FLERR, ":full:density", nullptr); + ASSERT_THAT(words[0], StrEq("")); + ASSERT_THAT(words[1], StrEq("")); + ASSERT_THAT(words[0], StrEq("")); + + words = utils::parse_grid_id(FLERR, "c_1:full", nullptr); + ASSERT_THAT(words[0], StrEq("")); + ASSERT_THAT(words[1], StrEq("")); + ASSERT_THAT(words[0], StrEq("")); +} + TEST(Utils, errorurl) { auto errmesg = utils::errorurl(10);