commit: dfb5e4969403efb9f58cfea999c35f09d613c1a3 Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> AuthorDate: Tue Apr 25 09:49:08 2023 +0000 Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> CommitDate: Tue Apr 25 09:50:01 2023 +0000 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=dfb5e496
sci-chemistry/gromacs: Fix build with cuda-12 Thanks to pacho <AT> gentoo.org for patch Closes: https://bugs.gentoo.org/900204 Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org> .../files/gromacs-2021-cuda-detection.patch | 339 +++++++++++++++++++++ sci-chemistry/gromacs/gromacs-2021.7.ebuild | 5 +- 2 files changed, 343 insertions(+), 1 deletion(-) diff --git a/sci-chemistry/gromacs/files/gromacs-2021-cuda-detection.patch b/sci-chemistry/gromacs/files/gromacs-2021-cuda-detection.patch new file mode 100644 index 000000000000..8b458e96cb53 --- /dev/null +++ b/sci-chemistry/gromacs/files/gromacs-2021-cuda-detection.patch @@ -0,0 +1,339 @@ +--- gromacs-2021.7/cmake/gmxManageNvccConfig.cmake 2023-01-31 12:45:45.000000000 +0100 ++++ gromacs-2022.5/cmake/gmxManageNvccConfig.cmake 2023-02-03 12:53:34.000000000 +0100 +@@ -1,11 +1,9 @@ + # + # This file is part of the GROMACS molecular simulation package. + # +-# Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team. +-# Copyright (c) 2017,2018,2019,2020,2021, by the GROMACS development team, led by +-# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, +-# and including many others, as listed in the AUTHORS file in the +-# top-level source directory and at http://www.gromacs.org. ++# Copyright 2012- The GROMACS Authors ++# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel. ++# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details. + # + # GROMACS is free software; you can redistribute it and/or + # modify it under the terms of the GNU Lesser General Public License +@@ -19,7 +17,7 @@ + # + # You should have received a copy of the GNU Lesser General Public + # License along with GROMACS; if not, see +-# http://www.gnu.org/licenses, or write to the Free Software Foundation, ++# https://www.gnu.org/licenses, or write to the Free Software Foundation, + # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + # + # If you want to redistribute modifications to GROMACS, please +@@ -28,10 +26,10 @@ + # consider code for inclusion in the official distribution, but + # derived work must not be called official GROMACS. Details are found + # in the README & COPYING files - if they are missing, get the +-# official version at http://www.gromacs.org. ++# official version at https://www.gromacs.org. + # + # To help us fund GROMACS development, we humbly ask that you cite +-# the research papers on the package. Check out http://www.gromacs.org. ++# the research papers on the package. Check out https://www.gromacs.org. + + # Manage CUDA nvcc compilation configuration, try to be smart to ease the users' + # pain as much as possible: +@@ -51,7 +49,7 @@ + # glibc source shows that _FORCE_INLINES is only used in this string.h + # feature and performance of memcpy variants is unimportant for CUDA + # code in GROMACS. So this workaround is good enough to keep problems +-# away from users installing GROMACS. See Issue #1942. ++# away from users installing GROMACS. See Issue #1982. + function(work_around_glibc_2_23) + try_compile(IS_GLIBC_2_23_OR_HIGHER ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/TestGlibcVersion.cpp) + if(IS_GLIBC_2_23_OR_HIGHER) +@@ -83,67 +81,158 @@ + mark_as_advanced(CUDA_HOST_COMPILER CUDA_HOST_COMPILER_OPTIONS) + endif() + ++# We would like to be helpful and reject the host compiler with a ++# clear error message at configure time, rather than let nvcc ++# later reject the host compiler as not supported when the first ++# CUDA source file is built. We've implemented that for current ++# nvcc running on Unix-like systems, but e.g. changes to nvcc ++# will further affect the limited portability of this checking ++# code. Set the CMake variable GMX_NVCC_WORKS on if you want to ++# bypass this check. ++if((_cuda_nvcc_executable_or_flags_changed OR CUDA_HOST_COMPILER_CHANGED OR NOT GMX_NVCC_WORKS) AND NOT WIN32) ++ message(STATUS "Check for working NVCC/C++ compiler combination with nvcc '${CUDA_NVCC_EXECUTABLE}'") ++ execute_process(COMMAND ${CUDA_NVCC_EXECUTABLE} --compiler-bindir=${CUDA_HOST_COMPILER} -c ${CUDA_NVCC_FLAGS} ${CUDA_NVCC_FLAGS_${_build_type}} ${CMAKE_SOURCE_DIR}/cmake/TestCUDA.cu ++ RESULT_VARIABLE _cuda_test_res ++ OUTPUT_VARIABLE _cuda_test_out ++ ERROR_VARIABLE _cuda_test_err ++ OUTPUT_STRIP_TRAILING_WHITESPACE) ++ ++ if(${_cuda_test_res}) ++ message(STATUS "Check for working NVCC/C compiler combination - broken") ++ message(STATUS "${CUDA_NVCC_EXECUTABLE} standard output: '${_cuda_test_out}'") ++ message(STATUS "${CUDA_NVCC_EXECUTABLE} standard error: '${_cuda_test_err}'") ++ if(${_cuda_test_err} MATCHES "nsupported") ++ message(FATAL_ERROR "NVCC/C++ compiler combination does not seem to be supported. CUDA frequently does not support the latest versions of the host compiler, so you might want to try an earlier C++ compiler version and make sure your CUDA compiler and driver are as recent as possible. Set the GMX_NVCC_WORKS CMake cache variable to bypass this check if you know what you are doing.") ++ elseif(CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 11.2 AND CUDA_VERSION VERSION_GREATER 11.4 AND CUDA_VERSION VERSION_LESS 11.7) # Issue #4574, #4641 ++ # Above, we should be checking for VERSION_LESS 11.6.2, but CUDA_VERSION is only "major.minor" ++ message(FATAL_ERROR "CUDA versions 11.5-11.6.1 are known to be incompatible with some GCC 11.x. Use a different GCC or update your CUDA installation to at least CUDA 11.6.2") ++ else() ++ message(FATAL_ERROR "CUDA compiler does not seem to be functional or is not compatible with the host compiler. Set the GMX_NVCC_WORKS CMake cache variable to bypass this check if you know what you are doing.") ++ endif() ++ elseif(NOT GMX_CUDA_TEST_COMPILER_QUIETLY) ++ message(STATUS "Check for working NVCC/C++ compiler combination - works") ++ set(GMX_NVCC_WORKS TRUE CACHE INTERNAL "Nvcc can compile a trivial test program") ++ endif() ++endif() # GMX_CHECK_NVCC ++ ++# Tests a single flag to use with nvcc. ++# ++# If the flags are accepted, they are appended to the variable named ++# in the first argument. The cache variable named in the second ++# argument is used to avoid rerunning the check in future invocations ++# of cmake. The list of flags to check follows these two required ++# arguments. ++# ++# Note that a space-separated string of flags, or a flag-value pair ++# separated by spaces will not work. Use the single-argument forms ++# accepted by nvcc, like "--arg=value". ++# ++# As this code is not yet tested on Windows, it always accepts the ++# flags in that case. ++function(gmx_add_nvcc_flag_if_supported _output_variable_name_to_append_to _flags_cache_variable_name) ++ # If the check has already been run, do not re-run it ++ if (NOT ${_flags_cache_variable_name} AND NOT WIN32) ++ message(STATUS "Checking if nvcc accepts flags ${ARGN}") ++ # See detailed comment about gcc 7 below ++ if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8) ++ set(_cache_variable_value TRUE) ++ message(STATUS "Checking if nvcc accepts flags ${ARGN} - Assuming success when using gcc 7") ++ else() ++ if(NOT(CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 11)) ++ set(CCBIN "--compiler-bindir=${CUDA_HOST_COMPILER}") ++ endif() ++ execute_process( ++ COMMAND ${CUDA_NVCC_EXECUTABLE} ${ARGN} ${CCBIN} "${CMAKE_SOURCE_DIR}/cmake/TestCUDA.cu" ++ RESULT_VARIABLE _cuda_success ++ OUTPUT_QUIET ++ ERROR_QUIET ++ ) ++ # Convert the success value to a boolean and report status ++ if (_cuda_success EQUAL 0) ++ set(_cache_variable_value TRUE) ++ message(STATUS "Checking if nvcc accepts flags ${ARGN} - Success") ++ else() ++ set(_cache_variable_value FALSE) ++ message(STATUS "Checking if nvcc accepts flags ${ARGN} - Failed") ++ endif() ++ endif() ++ set(${_flags_cache_variable_name} ${_cache_variable_value} CACHE BOOL "Whether NVCC supports flag(s) ${ARGN}") ++ endif() ++ # Append the flags to the output variable if they have been tested to work ++ if (${_flags_cache_variable_name} OR WIN32) ++ list(APPEND ${_output_variable_name_to_append_to} ${ARGN}) ++ set(${_output_variable_name_to_append_to} ${${_output_variable_name_to_append_to}} PARENT_SCOPE) ++ endif() ++endfunction() ++ ++# Versions of gcc 7 have differing behavior when executing ++# ++# nvcc $args --compiler-bindir=gcc TestCUDA.cu ++# ++# and would need e.g. adding -lstdc++ to the command line so that ++# linking of a C++/CUDA object by the C-compiler flavor of gcc works. ++# This means we can't reliably test compiler flags in this case ++# without risking creating other problems. Instead we assume (above) ++# that all compiler flags will work, and issue this warning. ++# We also want to skip this warning during GROMACS CI testing. ++if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8 ++ AND NOT DEFINED ENV{GITLAB_CI}) ++ message(WARNING "You are using gcc version 7 with the CUDA compiler nvcc. GROMACS cannot reliably test compiler arguments for this combination, so if you later experience errors in building GROMACS, please use a more recent version of gcc.") ++endif() ++ + # If any of these manual override variables for target CUDA GPU architectures + # or virtual architecture is set, parse the values and assemble the nvcc + # command line for these. Otherwise use our defaults. + # Note that the manual override variables require a semicolon separating + # architecture codes. ++set(GMX_CUDA_NVCC_GENCODE_FLAGS) + if (GMX_CUDA_TARGET_SM OR GMX_CUDA_TARGET_COMPUTE) +- set(GMX_CUDA_NVCC_GENCODE_FLAGS) + set(_target_sm_list ${GMX_CUDA_TARGET_SM}) + foreach(_target ${_target_sm_list}) +- list(APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_${_target},code=sm_${_target}") ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_${_target} "--generate-code=arch=compute_${_target},code=sm_${_target}") ++ if (NOT NVCC_HAS_GENCODE_COMPUTE_AND_SM_${_target} AND NOT WIN32) ++ message(FATAL_ERROR "Your choice of ${_target} in GMX_CUDA_TARGET_SM was not accepted by nvcc, please choose a target that it accepts") ++ endif() + endforeach() + set(_target_compute_list ${GMX_CUDA_TARGET_COMPUTE}) + foreach(_target ${_target_compute_list}) +- list(APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_${_target},code=compute_${_target}") ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_${_target} --generate-code=arch=compute_${_target},code=compute_${_target}) ++ if (NOT NVCC_HAS_GENCODE_COMPUTE_${_target} AND NOT WIN32) ++ message(FATAL_ERROR "Your choice of ${_target} in GMX_CUDA_TARGET_COMPUTE was not accepted by nvcc, please choose a target that it accepts") ++ endif() + endforeach() + else() + # Set the CUDA GPU architectures to compile for: +- # - with CUDA >=9.0 CC 7.0 is supported and CC 2.0 is no longer supported +- # => compile sm_30, sm_35, sm_37, sm_50, sm_52, sm_60, sm_61, sm_70 SASS, and compute_35, compute_70 PTX +- # - with CUDA >=10.0 CC 7.5 is supported +- # => compile sm_30, sm_35, sm_37, sm_50, sm_52, sm_60, sm_61, sm_70, sm_75 SASS, and compute_35, compute_75 PTX + # - with CUDA >=11.0 CC 8.0 is supported + # => compile sm_35, sm_37, sm_50, sm_52, sm_60, sm_61, sm_70, sm_75, sm_80 SASS, and compute_35, compute_80 PTX + + # First add flags that trigger SASS (binary) code generation for physical arch +- if(CUDA_VERSION VERSION_LESS "11.0") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_30,code=sm_30") +- endif() +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_35,code=sm_35") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_37,code=sm_37") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_50,code=sm_50") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_52,code=sm_52") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_60,code=sm_60") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_61,code=sm_61") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_70,code=sm_70") +- if(NOT CUDA_VERSION VERSION_LESS "10.0") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_75,code=sm_75") +- endif() +- if(NOT CUDA_VERSION VERSION_LESS "11.0") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_80,code=sm_80") +- # Requesting sm or compute 35, 37, or 50 triggers deprecation messages with +- # nvcc 11.0, which we need to suppress for use in CI +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-Wno-deprecated-gpu-targets") +- endif() +- if(NOT CUDA_VERSION VERSION_LESS "11.1") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_86,code=sm_86") ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_35 --generate-code=arch=compute_35,code=sm_35) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_37 --generate-code=arch=compute_37,code=sm_37) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_50 --generate-code=arch=compute_50,code=sm_50) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_52 --generate-code=arch=compute_52,code=sm_52) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_60 --generate-code=arch=compute_60,code=sm_60) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_61 --generate-code=arch=compute_61,code=sm_61) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_70 --generate-code=arch=compute_70,code=sm_70) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_75 --generate-code=arch=compute_75,code=sm_75) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_80 --generate-code=arch=compute_80,code=sm_80) ++ # Don't attempt to add newest architectures with old GNU compiler, to avoid issues in CI ++ # related to being unable to test which flags are supported ++ if (NOT (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8)) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_86 --generate-code=arch=compute_86,code=sm_86) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_89 --generate-code=arch=compute_89,code=sm_89) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_90 --generate-code=arch=compute_90,code=sm_90) + endif() ++ # Requesting sm or compute 35, 37, or 50 triggers deprecation messages with ++ # nvcc 11.0, which we need to suppress for use in CI ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_WARNING_NO_DEPRECATED_GPU_TARGETS -Wno-deprecated-gpu-targets) + + # Next add flags that trigger PTX code generation for the + # newest supported virtual arch that's useful to JIT to future architectures + # as well as an older one suitable for JIT-ing to any rare intermediate arch + # (like that of Jetson / Drive PX devices) +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_35,code=compute_35") +- if(CUDA_VERSION VERSION_LESS "11.0") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_32,code=compute_32") +- else() +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_53,code=compute_53") +- endif() +- if(NOT CUDA_VERSION VERSION_LESS "11.0") +- list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_80,code=compute_80") +- endif() ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_53 --generate-code=arch=compute_53,code=sm_53) ++ gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_80 --generate-code=arch=compute_80,code=sm_80) + endif() + + if (GMX_CUDA_TARGET_SM) +@@ -158,27 +247,20 @@ + # FindCUDA.cmake is unaware of the mechanism used by cmake to embed + # the compiler flag for the required C++ standard in the generated + # build files, so we have to pass it ourselves +-if (CUDA_VERSION VERSION_LESS 11.0) +- # CUDA doesn't formally support C++17 until version 11.0, so for +- # now host-side code that compiles with CUDA is restricted to +- # C++14. This needs to be expressed formally for older CUDA +- # version. ++ ++# gcc-7 pre-dated C++17, so uses the -std=c++1z compiler flag for it, ++# which modern nvcc does not recognize. So we work around that by ++# compiling in C++14 mode. Clang doesn't have this problem because nvcc ++# only supports version of clang that already understood -std=c++17 ++if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8) + list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX14_STANDARD_COMPILE_OPTION}") + else() +- # gcc-7 pre-dated C++17, so uses the -std=c++1z compiler flag for it, +- # which modern nvcc does not recognize. So we work around that by +- # compiling in C++14 mode. Clang doesn't have this problem because nvcc +- # only supports version of clang that already understood -std=c++17 +- if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8) +- list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX14_STANDARD_COMPILE_OPTION}") +- else() +- list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX17_STANDARD_COMPILE_OPTION}") +- endif() ++ list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX17_STANDARD_COMPILE_OPTION}") + endif() + + # assemble the CUDA flags + list(APPEND GMX_CUDA_NVCC_FLAGS "${GMX_CUDA_NVCC_GENCODE_FLAGS}") +-list(APPEND GMX_CUDA_NVCC_FLAGS "-use_fast_math") ++gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_FLAGS NVCC_HAS_USE_FAST_MATH -use_fast_math) + + # assemble the CUDA host compiler flags + list(APPEND GMX_CUDA_NVCC_FLAGS "${CUDA_HOST_COMPILER_OPTIONS}") +@@ -187,12 +269,18 @@ + # CUDA header cuda_runtime_api.h in at least CUDA 10.1 uses 0 + # where nullptr would be preferable. GROMACS can't fix these, so + # must suppress them. +- GMX_TEST_CXXFLAG(CXXFLAGS_NO_ZERO_AS_NULL_POINTER_CONSTANT "-Wno-zero-as-null-pointer-constant" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS) ++ GMX_TEST_CXXFLAG(HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT "-Wno-zero-as-null-pointer-constant" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS) + + # CUDA header crt/math_functions.h in at least CUDA 10.x and 11.1 + # used throw() specifications that are deprecated in more recent + # C++ versions. GROMACS can't fix these, so must suppress them. +- GMX_TEST_CXXFLAG(CXXFLAGS_NO_DEPRECATED_DYNAMIC_EXCEPTION_SPEC "-Wno-deprecated-dynamic-exception-spec" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS) ++ GMX_TEST_CXXFLAG(HAS_WARNING_NO_DEPRECATED_DYNAMIC_EXCEPTION_SPEC "-Wno-deprecated-dynamic-exception-spec" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS) ++ ++ # CUDA headers cuda_runtime.h and channel_descriptor.h in at least ++ # CUDA 11.0 uses many C-style casts, which are ncessary for this ++ # header to work for C. GROMACS can't fix these, so must suppress ++ # the warnings they generate ++ GMX_TEST_CXXFLAG(HAS_WARNING_NO_OLD_STYLE_CAST "-Wno-old-style-cast" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS) + + # Add these flags to those used for the host compiler. The + # "-Xcompiler" prefix directs nvcc to only use them for host +@@ -205,37 +293,6 @@ + string(TOUPPER "${CMAKE_BUILD_TYPE}" _build_type) + gmx_check_if_changed(_cuda_nvcc_executable_or_flags_changed CUDA_NVCC_EXECUTABLE CUDA_NVCC_FLAGS CUDA_NVCC_FLAGS_${_build_type}) + +-# We would like to be helpful and reject the host compiler with a +-# clear error message at configure time, rather than let nvcc +-# later reject the host compiler as not supported when the first +-# CUDA source file is built. We've implemented that for current +-# nvcc running on Unix-like systems, but e.g. changes to nvcc +-# will further affect the limited portability of this checking +-# code. Set the CMake variable GMX_NVCC_WORKS on if you want to +-# bypass this check. +-if((_cuda_nvcc_executable_or_flags_changed OR CUDA_HOST_COMPILER_CHANGED OR NOT GMX_NVCC_WORKS) AND NOT WIN32) +- message(STATUS "Check for working NVCC/C++ compiler combination with nvcc '${CUDA_NVCC_EXECUTABLE}'") +- execute_process(COMMAND ${CUDA_NVCC_EXECUTABLE} -ccbin ${CUDA_HOST_COMPILER} -c ${CUDA_NVCC_FLAGS} ${CUDA_NVCC_FLAGS_${_build_type}} ${CMAKE_SOURCE_DIR}/cmake/TestCUDA.cu +- RESULT_VARIABLE _cuda_test_res +- OUTPUT_VARIABLE _cuda_test_out +- ERROR_VARIABLE _cuda_test_err +- OUTPUT_STRIP_TRAILING_WHITESPACE) +- +- if(${_cuda_test_res}) +- message(STATUS "Check for working NVCC/C compiler combination - broken") +- message(STATUS "${CUDA_NVCC_EXECUTABLE} standard output: '${_cuda_test_out}'") +- message(STATUS "${CUDA_NVCC_EXECUTABLE} standard error: '${_cuda_test_err}'") +- if(${_cuda_test_err} MATCHES "nsupported") +- message(FATAL_ERROR "NVCC/C++ compiler combination does not seem to be supported. CUDA frequently does not support the latest versions of the host compiler, so you might want to try an earlier C++ compiler version and make sure your CUDA compiler and driver are as recent as possible.") +- else() +- message(FATAL_ERROR "CUDA compiler does not seem to be functional.") +- endif() +- elseif(NOT GMX_CUDA_TEST_COMPILER_QUIETLY) +- message(STATUS "Check for working NVCC/C++ compiler combination - works") +- set(GMX_NVCC_WORKS TRUE CACHE INTERNAL "Nvcc can compile a trivial test program") +- endif() +-endif() # GMX_CHECK_NVCC +- + + # The flags are set as local variables which shadow the cache variables. The cache variables + # (can be set by the user) are appended. This is done in a macro to set the flags when all diff --git a/sci-chemistry/gromacs/gromacs-2021.7.ebuild b/sci-chemistry/gromacs/gromacs-2021.7.ebuild index 8cb244317617..1a6dbcab47f4 100644 --- a/sci-chemistry/gromacs/gromacs-2021.7.ebuild +++ b/sci-chemistry/gromacs/gromacs-2021.7.ebuild @@ -85,7 +85,10 @@ DOCS=( AUTHORS README ) RESTRICT="!test? ( test )" -PATCHES=( "${FILESDIR}/${PN}-2021-musl-stdint.patch" ) +PATCHES=( + "${FILESDIR}/${PN}-2021-musl-stdint.patch" + "${FILESDIR}/${PN}-2021-cuda-detection.patch" +) if [[ ${PV} != *9999 ]]; then S="${WORKDIR}/${PN}-${PV/_/-}"
