Made gromacs work again without MPI

[alexxy/gromacs.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 70a941f9e1c53ca0b908dd6ea971be02e5029934..0d6a4b7f2718e7669a99dc168d5d5904c96c8396 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -181,6 +181,13 @@ option(GMX_THREAD_MPI  "Build a thread-MPI-based multithreaded version of GROMAC
 
 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
 
+option(GMX_CP2K "Enable CP2K QM/MM interface (CP2K 8.1 or later is required)" OFF)
+
+# We need to enable Fortran, because CP2K will be linked
+if(GMX_CP2K)
+    enable_language(Fortran)
+endif()
+
 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
 mark_as_advanced(GMX_FAHCORE)
 
@@ -222,6 +229,12 @@ gmx_dependent_option(
 mark_as_advanced(GMX_BUILD_OWN_FFTW)
 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
 
+gmx_dependent_option(
+    GMX_USE_HEFFTE
+    "Use HeFFTe for FFT support. Used with CUDA backend"
+    OFF
+    "GMX_GPU STREQUAL CUDA;GMX_MPI")
+
 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH  "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
 
@@ -393,6 +406,11 @@ include(gmxManageMPI)
 ########################################################################
 include(gmxManageMimic)
 
+########################################################################
+#Process CP2K settings
+########################################################################
+include(gmxManageCP2K)
+
 ########################################################################
 #Process shared/static library settings
 ########################################################################
@@ -608,6 +626,16 @@ if(CYGWIN)
     set(GMX_CYGWIN 1)
 endif()
 
+if(GMX_USE_HEFFTE)
+    if(NOT GMX_GPU_CUDA)
+        message(FATAL_ERROR "HeFFTe support requires a CUDA build")
+    endif()
+    if(NOT GMX_LIB_MPI)
+        message(FATAL_ERROR "HeFFTe support requires a library MPI build")
+    endif()
+    find_package(Heffte 2.1.0 REQUIRED CUDA)
+endif()
+
 if(WIN32)
     set(GMX_NATIVE_WINDOWS 1)
     # This makes windows.h not declare min/max as macros that would break