Merge release-5-0 into master

[alexxy/gromacs.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ce27e95cc1aa3c395bf6e2a00234fc5ff225a8f1..748220857183b9628fae154aea6d960493d8e2fa 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -83,6 +83,7 @@ if(CMAKE_CONFIGURATION_TYPES)
 endif()
 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBUGINFO RELWITHASSERT MINSIZEREL PROFILE)
 
+set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
 set(CPACK_PACKAGE_NAME "gromacs")
 set(CPACK_PACKAGE_VERSION_MAJOR ${GMX_VERSION_MAJOR})
 set(CPACK_PACKAGE_VERSION_MINOR ${GMX_VERSION_MINOR})
@@ -138,6 +139,16 @@ if(CMAKE_HOST_UNIX)
             "Hostname of the machine where the cache was generated.")
 endif()
 
+########################################################################
+# Detect architecture before setting options so we can alter defaults
+########################################################################
+# Detect the architecture the compiler is targetting, detect
+# SIMD instructions possibilities on that hardware, suggest SIMD instruction set
+# to use if none is specified, and populate the cache option for CPU
+# SIMD.
+include(gmxDetectTargetArchitecture)
+gmx_detect_target_architecture()
+
 ########################################################################
 # User input options                                                   #
 ########################################################################
@@ -145,7 +156,16 @@ include(gmxOptionUtilities)
 
 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
 
-option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
+if(GMX_TARGET_FUJITSU_SPARC64)
+    # Fujitsu only has SIMD in double precision, so this will be faster
+    set(GMX_DOUBLE_DEFAULT ON)
+else()
+    set(GMX_DOUBLE_DEFAULT OFF)
+endif()
+option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
+option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
+mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
+
 option(GMX_MPI    "Build a parallel (message-passing) version of GROMACS" OFF)
 option(GMX_THREAD_MPI  "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
 gmx_dependent_option(
@@ -173,13 +193,6 @@ endif()
 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 2.0)
 include(gmxManageGPU)
 
-# Detect the architecture the compiler is targetting, detect
-# SIMD instructions possibilities on that hardware, suggest SIMD instruction set
-# to use if none is specified, and populate the cache option for CPU
-# SIMD.
-include(gmxDetectTargetArchitecture)
-gmx_detect_target_architecture()
-
 if(GMX_CPU_ACCELERATION)
     # Stay compatible with old Jenkins command line options for specific SIMD acceleration
     set(GMX_SIMD "${GMX_CPU_ACCELERATION}" CACHE STRING "SIMD instruction set level and compiler optimization" FORCE)
@@ -198,7 +211,7 @@ gmx_option_multichoice(
     GMX_SIMD
     "SIMD instruction set for CPU kernels and compiler optimization"
     "${GMX_SUGGESTED_SIMD}"
-    None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
+    None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 ARM_NEON ARM_NEON_ASIMD IBM_QPX Sparc64_HPC_ACE Reference)
 
 gmx_option_multichoice(
     GMX_FFT_LIBRARY
@@ -315,21 +328,17 @@ endif()
 if(GMX_DOUBLE)
     add_definitions(-DGMX_DOUBLE)
     list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE")
+    if(GMX_RELAXED_DOUBLE_PRECISION)
+        add_definitions(-DGMX_RELAXED_DOUBLE_PRECISION)
+    endif()
 endif()
 if(GMX_SOFTWARE_INVSQRT)
     list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_SOFTWARE_INVSQRT")
 endif()
 
 if(WIN32 AND NOT CYGWIN)
-    set(GMX_WSOCKLIB_PATH CACHE PATH "Path to winsock (wsock32.lib) library.")
-    mark_as_advanced(GMX_WSOCKLIB_PATH)
-    find_library(WSOCK32_LIBRARY NAMES wsock32 PATHS ${GMX_WSOCKLIB_PATH})
-    if(WSOCK32_LIBRARY)
-        list(APPEND GMX_EXTRA_LIBRARIES ${WSOCK32_LIBRARY})
-        add_definitions(-DGMX_HAVE_WINSOCK)
-    else()
-        message(STATUS "No winsock found. Cannot use interactive molecular dynamics (IMD).")
-    endif(WSOCK32_LIBRARY)
+    list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
+    add_definitions(-DGMX_HAVE_WINSOCK)
 endif()
 
 
@@ -388,6 +397,10 @@ if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
     include(gmxManageBlueGene)
 endif()
 
+if(GMX_TARGET_FUJITSU_SPARC64)
+    include(gmxManageFujitsuSparc64)
+endif()
+
 ########################################################################
 #Process MPI settings
 ########################################################################
@@ -520,6 +533,13 @@ if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
         "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
 endif()
 
+if(GMX_USE_TNG AND NOT GMX_EXTERNAL_TNG)
+    # TNG wants zlib if it is available
+    find_package(ZLIB QUIET)
+    include(gmxTestZLib)
+    gmx_test_zlib(HAVE_ZLIB)
+endif()
+
 ########################################################################
 # Our own GROMACS tests
 ########################################################################