2 #add here any programs you want to compile
6 # Uncomment the next line to build OpenMM:
7 #option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (no longer supported" ON)
9 # At run time, you may need to set the environment variable
10 # OPENMM_PLUGIN_DIR=PATH_TO_GROMACS/openmm/lib/plugins
15 message(FATAL_ERROR "The OpenMM build is not compatible with the native GPU build")
19 set (GMX_BINARY_SUFFIX "-openmm")
20 set (GMX_LIBS_SUFFIX "_openmm")
22 #######################################################################
23 # Check for options incompatible with OpenMM build #
24 #######################################################################
25 # we'll use the built-in fft to avoid unnecessary dependencies
26 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
27 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
28 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
29 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
30 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
33 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
36 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
37 set(GMX_THREAD_MPI OFF CACHE BOOL
38 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
41 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
42 set(GMX_OPENMP OFF CACHE BOOL
43 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
45 if(GMX_SOFTWARE_INVSQRT)
46 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
47 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
48 endif(GMX_SOFTWARE_INVSQRT)
49 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
50 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
51 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
52 set(GMX_CPU_ACCELERATION "None" CACHE STRING
53 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
56 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
59 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
62 set(CUDA_BUILD_EMULATION OFF)
63 find_package(CUDA 3.1 REQUIRED)
64 add_definitions(-DGMX_OPENMM)
65 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
66 set(CUDA_VERBOSE_BUILD ON)
68 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/src/contrib)
71 # mark as advanced the unused variables
72 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
73 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
77 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
78 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
82 foreach(PROG ${CONTRIB_PROGRAMS})
83 add_executable(${PROG} ${PROG}.c ${NGMX_COMMON_SOURCE})
84 set_target_properties(${PROG} PROPERTIES OUTPUT_NAME "${PROG}${GMX_BINARY_SUFFIX}")