Merge release-4-6 into master

[alexxy/gromacs.git] / src / contrib / CMakeLists.txt

diff --git a/src/contrib/CMakeLists.txt b/src/contrib/CMakeLists.txt
index b43b007dff191b8f90c63f07bcd0ed82730aa89f..4ed8a48a09f64fe5a8b979d6a1ff59b3ac22b2bc 100644 (file)
--- a/src/contrib/CMakeLists.txt
+++ b/src/contrib/CMakeLists.txt
@@ -1,7 +1,84 @@
 set(CONTRIB_PROGRAMS 
      #add here any programs you want to compile
+
 )
 
+# Uncomment the next line to build OpenMM:
+#option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (no longer supported" ON)
+
+# At run time, you may need to set the environment variable
+# OPENMM_PLUGIN_DIR=PATH_TO_GROMACS/openmm/lib/plugins
+# to make things work
+
+if(GMX_OPENMM)
+    if(GMX_GPU)
+        message(FATAL_ERROR "The OpenMM build is not compatible with the native GPU build")
+    endif()
+
+    enable_language(CXX)
+    set (GMX_BINARY_SUFFIX "-openmm")
+    set (GMX_LIBS_SUFFIX "_openmm")
+
+#######################################################################
+# Check for options incompatible with OpenMM build                    #
+#######################################################################
+    # we'll use the built-in fft to avoid unnecessary dependencies
+    string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
+    if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
+        message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
+        set(GMX_FFT_LIBRARY "fftpack" CACHE STRING 
+               "No external FFT libraries needed for the OpenMM build, switching to  fftpack!" FORCE)
+    endif()
+    if(GMX_MPI)
+        message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
+    endif(GMX_MPI)
+    if(GMX_THREAD_MPI)
+        message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
+        set(GMX_THREAD_MPI OFF CACHE BOOL
+               "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
+    endif(GMX_THREAD_MPI)
+    if(GMX_OPENMP)
+        message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
+        set(GMX_OPENMP OFF CACHE BOOL
+            "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
+    endif()
+    if(GMX_SOFTWARE_INVSQRT)
+        set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING 
+                "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
+    endif(GMX_SOFTWARE_INVSQRT)
+    string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
+    if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
+        message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
+        set(GMX_CPU_ACCELERATION "None" CACHE STRING
+            "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
+    endif()
+    if(GMX_FAHCORE)
+        message(FATAL_ERROR "The OpenMM build does not support FAH build!")
+    endif(GMX_FAHCORE)
+    if(GMX_DOUBLE)
+        message(FATAL_ERROR  "The OpenMM-build does not support double precision calculations!")
+    endif()
+
+    set(CUDA_BUILD_EMULATION OFF)
+    find_package(CUDA 3.1 REQUIRED)
+    add_definitions(-DGMX_OPENMM)
+    if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")    
+        set(CUDA_VERBOSE_BUILD ON)
+    endif()
+    list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/src/contrib)
+    find_package(OpenMM) 
+
+    # mark as advanced the unused variables
+    mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY 
+        GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
+
+else(GMX_OPENMM)
+
+     mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY 
+        GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
+
+endif(GMX_OPENMM)
+
 foreach(PROG ${CONTRIB_PROGRAMS})
         add_executable(${PROG} ${PROG}.c ${NGMX_COMMON_SOURCE})
        set_target_properties(${PROG} PROPERTIES OUTPUT_NAME "${PROG}${GMX_BINARY_SUFFIX}")