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remove CMAKE_TUNE_FLAGS

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This commit is contained in:
Axel Kohlmeyer
2025-04-06 07:06:20 -04:00
parent 0c71daabbe
commit cdea2737c7
10 changed files with 56 additions and 79 deletions
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26
cmake/CMakeLists.txt
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@ -102,31 +102,31 @@ include(CheckIncludeFileCXX)
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} /Qrestrict")
endif()
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
set(CMAKE_TUNE_DEFAULT "/QxCOMMON-AVX512")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} /QxCOMMON-AVX512")
else()
set(CMAKE_TUNE_DEFAULT "/QxHost")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} /QxHost")
endif()
else()
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -restrict")
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -xCOMMON-AVX512")
else()
set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
endif()
endif()
endif()
# silence excessive warnings for new Intel Compilers
if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
set(CMAKE_TUNE_DEFAULT "-fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument")
endif()
# silence excessive warnings for PGI/NVHPC compilers
if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI"))
set(CMAKE_TUNE_DEFAULT "-Minform=severe")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -Minform=severe")
endif()
# this hack is required to compile fmt lib with CrayClang version 15.0.2
@ -134,17 +134,17 @@ endif()
if(CMAKE_VERSION VERSION_LESS 3.28)
get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME)
if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC"))
set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -DFMT_STATIC_THOUSANDS_SEPARATOR")
endif()
else()
if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang")
set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}} -DFMT_STATIC_THOUSANDS_SEPARATOR")
endif()
endif()
# silence nvcc warnings
if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))
set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT}" "-Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128")
set(CMAKE_CXX_FLAGS_${BTYPE} "${CMAKE_CXX_FLAGS_${BTYPE}}" "-Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128")
endif()
# we *require* C++11 without extensions but prefer C++17.
@ -628,10 +628,6 @@ if(WITH_SWIG)
add_subdirectory(${LAMMPS_SWIG_DIR} swig)
endif()
set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine specific optimization flags (compilation only)")
separate_arguments(CMAKE_TUNE_FLAGS)
target_compile_options(lammps PRIVATE ${CMAKE_TUNE_FLAGS})
target_compile_options(lmp PRIVATE ${CMAKE_TUNE_FLAGS})
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################

4
cmake/Modules/Packages/COLVARS.cmake
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@ -14,10 +14,6 @@ endif()
add_library(colvars STATIC ${COLVARS_SOURCES})
target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
separate_arguments(CMAKE_TUNE_FLAGS)
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
target_compile_options(colvars PRIVATE ${_FLAG})
endforeach()
set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
# The line below is needed to locate math_eigen_impl.h

8
cmake/presets/kokkos-hip.cmake
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@ -10,7 +10,13 @@ set(Kokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS ON CACHE BOOL "" FORCE)
set(BUILD_OMP ON CACHE BOOL "" FORCE)
set(CMAKE_CXX_COMPILER hipcc CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-munsafe-fp-atomics" CACHE STRING "" FORCE)
if (CMAKE_CXX_FLAGS)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -munsafe-fp-atomics" CACHE STRING "" FORCE)
endif()
set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -munsafe-fp-atomics" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -munsafe-fp-atomics" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -munsafe-fp-atomics" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_MINSIZEREL "${CMAKE_CXX_FLAGS_MINSIZEREL} -munsafe-fp-atomics" CACHE STRING "" FORCE)
# If KSPACE is also enabled, use CUFFT for FFTs
set(FFT_KOKKOS "HIPFFT" CACHE STRING "" FORCE)

17
cmake/presets/kokkos-sycl-intel.cmake
View File

@ -21,9 +21,16 @@ set(CMAKE_C_COMPILER icx CACHE STRING "" FORCE)
set(CMAKE_Fortran_COMPILER "" CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE)
# Silence everything
set(CMAKE_CXX_FLAGS "-w" CACHE STRING "" FORCE)
# set(_intel_sycl_flags " -w -fsycl -flink-huge-device-code -fsycl-targets=spir64_gen "
set(_intel_sycl_flags " -w -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen "
if (CMAKE_CXX_FLAGS)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
endif()
set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_MINSIZEREL "${CMAKE_CXX_FLAGS_MINSIZEREL} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
#set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code -fsycl-targets=spir64_gen " CACHE STRING "" FORCE)
#set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen" CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code " CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel " CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -fsycl -flink-huge-device-code " CACHE STRING "" FORCE)

12
cmake/presets/kokkos-sycl-nvidia.cmake
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@ -14,5 +14,13 @@ set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE)
set(CMAKE_CXX_COMPILER clang++ CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "-Xsycl-target-frontend -O3" CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-fgpu-inline-threshold=100000 -Xsycl-target-frontend -O3 -Xsycl-target-frontend -ffp-contract=on -Wno-unknown-cuda-version" CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -Xsycl-target-frontend -O3 " CACHE STRING "" FORCE)
set(_intel_sycl_flags "-fgpu-inline-threshold=100000 -Xsycl-target-frontend -O3 -Xsycl-target-frontend -ffp-contract=on -Wno-unknown-cuda-version")
if (CMAKE_CXX_FLAGS)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
endif()
set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_MINSIZEREL "${CMAKE_CXX_FLAGS_MINSIZEREL} ${_intel_sycl_flags}" CACHE STRING "" FORCE)

8
cmake/presets/mingw-cross.cmake
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@ -91,7 +91,13 @@ endif()
set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE)
if (CMAKE_CXX_FLAGS)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-missing-include-dirs" CACHE STRING "" FORCE)
endif()
set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_MINSIZEREL "${CMAKE_CXX_FLAGS_MINSIZEREL} -Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE)
set(BUILD_TOOLS ON CACHE BOOL "" FORCE)

8
cmake/presets/windows-intel-llvm.cmake
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@ -5,4 +5,10 @@ set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE)
set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE)
set(INTEL_LRT_MODE "C++11" CACHE STRING "" FORCE)
unset(HAVE_OMP_H_INCLUDE CACHE)
set(CMAKE_TUNE_FLAGS -Wno-unused-command-line-argument)
if (CMAKE_CXX_FLAGS)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-unused-command-line-argument" CACHE STRING "" FORCE)
endif()
set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -Wno-unused-command-line-argument" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -Wno-unused-command-line-argument" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -Wno-unused-command-line-argument" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_MINSIZEREL "${CMAKE_CXX_FLAGS_MINSIZEREL} -Wno-unused-command-line-argument" CACHE STRING "" FORCE)

10
doc/src/Build_basics.rst
View File

@ -212,11 +212,7 @@ LAMMPS.
You can tell CMake to look for a specific compiler with setting
CMake variables (listed below) during configuration. For a few
common choices, there are also presets in the ``cmake/presets``
folder. For convenience, there is a ``CMAKE_TUNE_FLAGS`` variable
that can be set to apply global compiler options (applied to
compilation only), to be used for adding compiler or host specific
optimization flags in addition to the "flags" variables listed
below. You may also specify the corresponding ``CMAKE_*_FLAGS``
folder. You may also specify the corresponding ``CMAKE_*_FLAGS``
variables individually, if you want to experiment with alternate
optimization flags. You should specify all 3 compilers, so that
the (few) LAMMPS source files written in C or Fortran are built
@ -266,10 +262,6 @@ LAMMPS.
``-C ../cmake/presets/pgi.cmake`` will switch the compiler to the PGI compilers,
and ``-C ../cmake/presets/nvhpc.cmake`` will switch to the NVHPC compilers.
Furthermore, you can set ``CMAKE_TUNE_FLAGS`` to specifically add
compiler flags to tune for optimal performance on given hosts.
This variable is empty by default.
.. note::
When the cmake command completes, it prints a summary to the

38
doc/src/Build_settings.rst
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@ -18,7 +18,6 @@ explains how to do this for building both with CMake and make.
* `Memory allocation alignment`_
* `Workaround for long long integers`_
* `Exception handling when using LAMMPS as a library`_ to capture errors
* `Trigger selected floating-point exceptions`_
----------
@ -659,40 +658,3 @@ code has to be set up to *catch* exceptions thrown from within LAMMPS.
throw an exception and thus other MPI ranks may get stuck waiting for
messages from the ones with errors.
----------
.. _trap_fpe:
Trigger selected floating-point exceptions
------------------------------------------
Many kinds of CPUs have the capability to detect when a calculation
results in an invalid math operation, like a division by zero or calling
the square root with a negative argument. The default behavior on
most operating systems is to continue and have values for ``NaN`` (= not
a number) or ``Inf`` (= infinity). This allows software to detect and
recover from such conditions. This behavior can be changed, however,
often through use of compiler flags. On Linux systems (or more general
on systems using the GNU C library), these so-called floating-point traps
can also be selectively enabled through library calls. LAMMPS supports
that by setting the ``-DLAMMPS_TRAP_FPE`` pre-processor define. As it is
done in the ``main()`` function, this applies only to the standalone
executable, not the library.
.. tabs::
.. tab:: CMake build
.. code-block:: bash
-D CMAKE_TUNE_FLAGS=-DLAMMPS_TRAP_FPE
.. tab:: Traditional make
.. code-block:: make
LMP_INC = -DLAMMPS_TRAP_FPE <other LMP_INC settings>
After compilation with this flag set, the LAMMPS executable will stop
and produce a core dump when a division by zero, overflow, illegal math
function argument or other invalid floating point operation is encountered.

4
doc/src/Howto_cmake.rst
View File

@ -285,7 +285,7 @@ when used before the CMake directory, there may be a space between the
can have boolean values (on/off, yes/no, or 1/0 are all valid) or are
strings representing a choice, or a path, or are free format. If the
string would contain whitespace, it must be put in quotes, for example
``-D CMAKE_TUNE_FLAGS="-ftree-vectorize -ffast-math"``.
``-D CMAKE_CXX_FLAGS="-O3 -Wall -ftree-vectorize -ffast-math"``.
CMake variables fall into two categories: 1) common CMake variables that
are used by default for any CMake configuration setup and 2) project
@ -341,8 +341,6 @@ Some common LAMMPS specific variables
- compile some additional executables from the ``tools`` folder (default: ``off``)
* - ``BUILD_DOC``
- include building the HTML format documentation for packaging/installing (default: ``off``)
* - ``CMAKE_TUNE_FLAGS``
- common compiler flags, for optimization or instrumentation (default:)
* - ``LAMMPS_MACHINE``
- when set to ``name`` the LAMMPS executable and library will be called ``lmp_name`` and ``liblammps_name.a``
* - ``FFT``