Update files to incorporate build-issue patches

GOMC-WSU · Dec 4, 2024 · 94f35fe · 94f35fe
2 parents c05956a + 713622a
commit 94f35fe
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Showing 108 changed files with 615 additions and 605 deletions.
diff --git a/CMake/FileLists.cmake b/CMake/FileLists.cmake
@@ -191,7 +191,6 @@ set(libHeaders
    lib/AlphaNum.h
    lib/BasicTypes.h
    lib/BitLib.h
-   lib/Endian.h
    lib/GeomLib.h
    lib/Lambda.h
    lib/NumLib.h

diff --git a/CMake/GOMCCPUSetup.cmake b/CMake/GOMCCPUSetup.cmake
@@ -1,26 +1,31 @@
 #EnsemblePreprocessor defines NVT = 1, GEMC = 2, GCMC = 3, NPT = 4
-#NPT (Isothermal-Isobaric) Ensemble
-
-set(NPT_flags "-DENSEMBLE=4")
-set(NPT_name "GOMC_CPU_NPT")
 
-#Grand Canonical Monte Carlo
-set(GC_flags "-DENSEMBLE=3")
-set(GC_name "GOMC_CPU_GCMC")
+#NVT (Canonical) Ensemble
+set(NVT_flags "-DENSEMBLE=1")
+set(NVT_name "GOMC_CPU_NVT")
 
 #Gibbs Ensemble Monte Carlo
 set(GE_flags "-DENSEMBLE=2")
 set(GE_name "GOMC_CPU_GEMC")
 
-#NVT (Canonical) Ensemble
-set(NVT_flags "-DENSEMBLE=1")
-set(NVT_name "GOMC_CPU_NVT")
+#Grand Canonical Monte Carlo
+set(GC_flags "-DENSEMBLE=3")
+set(GC_name "GOMC_CPU_GCMC")
+
+#NPT (Isothermal-Isobaric) Ensemble
+set(NPT_flags "-DENSEMBLE=4")
+set(NPT_name "GOMC_CPU_NPT")
 
 set(CMAKE_CXX_STANDARD 14)
 set(CMAKE_CXX_STANDARD_REQUIRED true)
 
 if(ENSEMBLE_NVT)
    add_executable(NVT ${sources} ${headers} ${libHeaders} ${libSources})
+   # Set compiler and linker flags for each compiler
+    target_compile_options(NVT
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_COMP_FLAGS}>)
+    target_link_options(NVT
+       PUBLIC $<$<LINK_LANGUAGE:CXX>:${CMAKE_LINK_FLAGS}>)
    set_target_properties(NVT PROPERTIES 
       OUTPUT_NAME ${NVT_name}
       COMPILE_FLAGS "${NVT_flags}")
@@ -35,6 +40,11 @@ endif()
 
 if(ENSEMBLE_GEMC)
    add_executable(GEMC ${sources} ${headers} ${libHeaders} ${libSources})
+   # Set compiler and linker flags for each compiler
+    target_compile_options(GEMC
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_COMP_FLAGS}>)
+    target_link_options(GEMC
+       PUBLIC $<$<LINK_LANGUAGE:CXX>:${CMAKE_LINK_FLAGS}>)
    set_target_properties(GEMC PROPERTIES 
       OUTPUT_NAME ${GE_name}
       COMPILE_FLAGS "${GE_flags}")
@@ -49,6 +59,11 @@ endif()
 
 if(ENSEMBLE_GCMC)
    add_executable(GCMC ${sources} ${headers} ${libHeaders} ${libSources})
+   # Set compiler and linker flags for each compiler
+    target_compile_options(GCMC
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_COMP_FLAGS}>)
+    target_link_options(GCMC
+       PUBLIC $<$<LINK_LANGUAGE:CXX>:${CMAKE_LINK_FLAGS}>)
    set_target_properties(GCMC PROPERTIES 
       OUTPUT_NAME ${GC_name}
       COMPILE_FLAGS "${GC_flags}")
@@ -63,6 +78,11 @@ endif()
 
 if(ENSEMBLE_NPT)
    add_executable(NPT ${sources} ${headers} ${libHeaders} ${libSources})
+   # Set compiler and linker flags for each compiler
+    target_compile_options(NPT
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_COMP_FLAGS}>)
+    target_link_options(NPT
+       PUBLIC $<$<LINK_LANGUAGE:CXX>:${CMAKE_LINK_FLAGS}>)
    set_target_properties(NPT PROPERTIES 
       OUTPUT_NAME ${NPT_name}
       COMPILE_FLAGS "${NPT_flags}")
@@ -74,4 +94,3 @@ if(ENSEMBLE_NPT)
       target_link_libraries(NPT ${MPI_LIBRARIES})
    endif()
 endif()
-
diff --git a/CMake/GOMCCUDASetup.cmake b/CMake/GOMCCUDASetup.cmake
@@ -1,118 +1,150 @@
-# Find CUDA is enabled, set it up
-
-if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-	message("-- Debug build type detected, passing : '-g -G --keep' to nvcc")
-	set(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS} -g -G --keep")
-endif()
-
-
-set(GEN_COMP_flag "-DGOMC_CUDA -DTHRUST_IGNORE_DEPRECATED_CPP_DIALECT ")
-
-if (GOMC_NVTX_ENABLED)
-	message("-- Enabling profiling with NVTX for GPU")
-	set(GEN_COMP_flag "${GEN_COMP_flag} -DGOMC_NVTX_ENABLED")
-endif()
-
-
-include_directories(src/GPU)
-
-set(GPU_NPT_flags "-DENSEMBLE=4 ${GEN_COMP_flag}")
-set(GPU_NPT_name "GOMC_GPU_NPT")
-set(GPU_GC_flags "-DENSEMBLE=3 ${GEN_COMP_flag}")
-set(GPU_GC_name "GOMC_GPU_GCMC")
-set(GPU_GE_flags "-DENSEMBLE=2 ${GEN_COMP_flag}")
-set(GPU_GE_name "GOMC_GPU_GEMC")
-set(GPU_NVT_flags "-DENSEMBLE=1 ${GEN_COMP_flag}")
-set(GPU_NVT_name "GOMC_GPU_NVT")
-
-set(CMAKE_CUDA_STANDARD 14)
-set(CMAKE_CUDA_STANDARD_REQUIRED true)
-set(CMAKE_CXX_STANDARD 14)
-set(CMAKE_CXX_STANDARD_REQUIRED true)
-
-# Set host compiler
-set(CCBIN "-ccbin=${CMAKE_CXX_COMPILER}")
-set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} ${CCBIN} -Wno-deprecated-gpu-targets" )
-
-include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
-
-#####################################
-if(ENSEMBLE_GPU_NVT)
-    add_executable(GPU_NVT ${cudaSources} ${cudaHeaders}
-    ${sources} ${headers} ${libHeaders} ${libSources})
-    set_target_properties(GPU_NVT PROPERTIES
-        CUDA_SEPARABLE_COMPILATION ON
-        OUTPUT_NAME ${GPU_NVT_name}
-        CUDA_ARCHITECTURES "35;60;70;80"
-        COMPILE_FLAGS "${GPU_NVT_flags}")
-	if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-		message("-- Debug build type detected, GPU_NVT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
-    	set_property(TARGET GPU_NVT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
-	endif()
-    if(WIN32)
-        target_link_libraries(GPU_NVT ws2_32)
-    endif()
-    if(MPI_FOUND)
-	    target_link_libraries(GPU_NVT ${MPI_LIBRARIES})
-    endif()
-endif()
-
-if(ENSEMBLE_GPU_GEMC)
-    add_executable(GPU_GEMC ${cudaSources} ${cudaHeaders} ${sources}
-    ${headers} ${libHeaders} ${libSources})
-    set_target_properties(GPU_GEMC PROPERTIES
-        CUDA_SEPARABLE_COMPILATION ON
-        OUTPUT_NAME ${GPU_GE_name}
-        CUDA_ARCHITECTURES "35;60;70;80"
-        COMPILE_FLAGS "${GPU_GE_flags}")
-	if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-		message("-- Debug build type detected, GPU_GEMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
-    	set_property(TARGET GPU_GEMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
-	endif()
-    if(WIN32)
-        target_link_libraries(GPU_GEMC ws2_32)
-    endif()
-    if(MPI_FOUND)
-	    target_link_libraries(GPU_GEMC ${MPI_LIBRARIES})
-    endif()
-endif()
-
-if(ENSEMBLE_GPU_GCMC)
-    add_executable(GPU_GCMC ${cudaSources} ${cudaHeaders} ${sources}
-    ${headers} ${libHeaders} ${libSources})
-    set_target_properties(GPU_GCMC PROPERTIES
-        CUDA_SEPARABLE_COMPILATION ON
-        OUTPUT_NAME ${GPU_GC_name}
-        CUDA_ARCHITECTURES "35;60;70;80"
-        COMPILE_FLAGS "${GPU_GC_flags}")
-	if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-		message("-- Debug build type detected, GPU_GCMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
-    	set_property(TARGET GPU_GCMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
-	endif()
-    if(WIN32)
-        target_link_libraries(GPU_GCMC ws2_32)
-    endif()
-    if(MPI_FOUND)
-	    target_link_libraries(GPU_GCMC ${MPI_LIBRARIES})
-    endif()
-endif()
-
-if(ENSEMBLE_GPU_NPT)
-    add_executable(GPU_NPT ${cudaSources} ${cudaHeaders} ${sources}
-    ${headers} ${libHeaders} ${libSources})
-    set_target_properties(GPU_NPT PROPERTIES
-        CUDA_SEPARABLE_COMPILATION ON
-        OUTPUT_NAME ${GPU_NPT_name}
-        CUDA_ARCHITECTURES "35;60;70;80"
-        COMPILE_FLAGS "${GPU_NPT_flags}")
-	if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-		message("-- Debug build type detected, GPU_NPT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
-    	set_property(TARGET GPU_NPT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
-	endif()
-    if(WIN32)
-        target_link_libraries(GPU_NPT ws2_32)
-    endif()
-    if(MPI_FOUND)
-	    target_link_libraries(GPU_NPT ${MPI_LIBRARIES})
-    endif()
-endif()
+# Find CUDA is enabled, set it up
+set(CMAKE_CUDA_COMP_FLAGS -DGOMC_CUDA -DTHRUST_IGNORE_DEPRECATED_CPP_DIALECT)
+set(CMAKE_HOST_COMP_FLAGS ${CMAKE_COMP_FLAGS} -DGOMC_CUDA)
+
+if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+    message("-- Debug build type detected, passing '-g -G --keep' to nvcc")
+    set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} -g -G --keep)
+    set(CMAKE_CUDA_LINK_FLAGS -g -G --keep)
+endif()
+
+if(GOMC_NVTX_ENABLED)
+    message("-- Enabling profiling with NVTX for GPU")
+    set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} -DGOMC_NVTX_ENABLED)
+endif()
+
+# Set architecture flags based on the CMake version
+# Once CMake 3.23 has been available for a while, we should just use
+# set(CMAKE_CUDA_ARCHITECTURES all) and remove the if block
+if (CMAKE_MAJOR_VERSION VERSION_GREATER 3 OR CMAKE_MINOR_VERSION VERSION_GREATER_EQUAL 23)
+    set(CMAKE_CUDA_ARCHITECTURES all)
+else()
+    set(CMAKE_CUDA_ARCHITECTURES 60;70;75;80)
+endif()
+
+include_directories(src/GPU)
+
+set(GPU_NVT_flags "-DENSEMBLE=1")
+set(GPU_NVT_name "GOMC_GPU_NVT")
+set(GPU_GE_flags "-DENSEMBLE=2")
+set(GPU_GE_name "GOMC_GPU_GEMC")
+set(GPU_GC_flags "-DENSEMBLE=3")
+set(GPU_GC_name "GOMC_GPU_GCMC")
+set(GPU_NPT_flags "-DENSEMBLE=4")
+set(GPU_NPT_name "GOMC_GPU_NPT")
+
+set(CMAKE_CUDA_STANDARD 14)
+set(CMAKE_CUDA_STANDARD_REQUIRED true)
+set(CMAKE_CXX_STANDARD 14)
+set(CMAKE_CXX_STANDARD_REQUIRED true)
+
+# Disable the warning on deprecated GPU targets
+set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} -Wno-deprecated-gpu-targets)
+set(CMAKE_CUDA_LINK_FLAGS ${CMAKE_CUDA_LINK_FLAGS} -Wno-deprecated-gpu-targets)
+
+include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
+
+#####################################
+if(ENSEMBLE_GPU_NVT)
+    add_executable(GPU_NVT ${cudaSources} ${cudaHeaders} ${sources}
+    ${headers} ${libHeaders} ${libSources})
+    # Set compiler and linker flags for NVCC and the host compiler
+    target_compile_options(GPU_NVT
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_HOST_COMP_FLAGS}>
+              $<$<COMPILE_LANGUAGE:CUDA>:${CMAKE_CUDA_COMP_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    target_link_options(GPU_NVT
+       PUBLIC $<HOST_LINK:${CMAKE_LINK_FLAGS}>
+              $<DEVICE_LINK:${CMAKE_CUDA_LINK_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    set_target_properties(GPU_NVT PROPERTIES
+        CUDA_SEPARABLE_COMPILATION ON
+        OUTPUT_NAME ${GPU_NVT_name}
+        COMPILE_FLAGS "${GPU_NVT_flags}")
+    if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+        message("-- Debug build type detected, GPU_NVT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
+        set_property(TARGET GPU_NVT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
+    endif()
+    if(WIN32)
+        target_link_libraries(GPU_NVT ws2_32)
+    endif()
+    if(MPI_FOUND)
+        target_link_libraries(GPU_NVT ${MPI_LIBRARIES})
+    endif()
+endif()
+
+if(ENSEMBLE_GPU_GEMC)
+    add_executable(GPU_GEMC ${cudaSources} ${cudaHeaders} ${sources}
+    ${headers} ${libHeaders} ${libSources})
+    # Set compiler and linker flags for NVCC and the host compiler
+    target_compile_options(GPU_GEMC
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_HOST_COMP_FLAGS}>
+              $<$<COMPILE_LANGUAGE:CUDA>:${CMAKE_CUDA_COMP_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    target_link_options(GPU_GEMC
+       PUBLIC $<HOST_LINK:${CMAKE_LINK_FLAGS}>
+              $<DEVICE_LINK:${CMAKE_CUDA_LINK_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    set_target_properties(GPU_GEMC PROPERTIES
+        CUDA_SEPARABLE_COMPILATION ON
+        OUTPUT_NAME ${GPU_GE_name}
+        COMPILE_FLAGS "${GPU_GE_flags}")
+    if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+        message("-- Debug build type detected, GPU_GEMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
+        set_property(TARGET GPU_GEMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
+    endif()
+    if(WIN32)
+        target_link_libraries(GPU_GEMC ws2_32)
+    endif()
+    if(MPI_FOUND)
+        target_link_libraries(GPU_GEMC ${MPI_LIBRARIES})
+    endif()
+endif()
+
+if(ENSEMBLE_GPU_GCMC)
+    add_executable(GPU_GCMC ${cudaSources} ${cudaHeaders} ${sources}
+    ${headers} ${libHeaders} ${libSources})
+    # Set compiler and linker flags for NVCC and the host compiler
+    target_compile_options(GPU_GCMC
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_HOST_COMP_FLAGS}>
+              $<$<COMPILE_LANGUAGE:CUDA>:${CMAKE_CUDA_COMP_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    target_link_options(GPU_GCMC
+       PUBLIC $<HOST_LINK:${CMAKE_LINK_FLAGS}>
+              $<DEVICE_LINK:${CMAKE_CUDA_LINK_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    set_target_properties(GPU_GCMC PROPERTIES
+        CUDA_SEPARABLE_COMPILATION ON
+        OUTPUT_NAME ${GPU_GC_name}
+        COMPILE_FLAGS "${GPU_GC_flags}")
+    if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+        message("-- Debug build type detected, GPU_GCMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
+        set_property(TARGET GPU_GCMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
+    endif()
+    if(WIN32)
+        target_link_libraries(GPU_GCMC ws2_32)
+    endif()
+    if(MPI_FOUND)
+        target_link_libraries(GPU_GCMC ${MPI_LIBRARIES})
+    endif()
+endif()
+
+if(ENSEMBLE_GPU_NPT)
+    add_executable(GPU_NPT ${cudaSources} ${cudaHeaders} ${sources}
+    ${headers} ${libHeaders} ${libSources})
+    # Set compiler and linker flags for NVCC and the host compiler
+    target_compile_options(GPU_NPT
+       PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${CMAKE_HOST_COMP_FLAGS}>
+              $<$<COMPILE_LANGUAGE:CUDA>:${CMAKE_CUDA_COMP_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    target_link_options(GPU_NPT
+       PUBLIC $<HOST_LINK:${CMAKE_LINK_FLAGS}>
+              $<DEVICE_LINK:${CMAKE_CUDA_LINK_FLAGS} ${CMAKE_GPU_COMP_FLAGS}>)
+    set_target_properties(GPU_NPT PROPERTIES
+        CUDA_SEPARABLE_COMPILATION ON
+        OUTPUT_NAME ${GPU_NPT_name}
+        COMPILE_FLAGS "${GPU_NPT_flags}")
+    if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+        message("-- Debug build type detected, GPU_NPT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
+        set_property(TARGET GPU_NPT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON)
+    endif()
+    if(WIN32)
+        target_link_libraries(GPU_NPT ws2_32)
+    endif()
+    if(MPI_FOUND)
+        target_link_libraries(GPU_NPT ${MPI_LIBRARIES})
+    endif()
+endif()