Fix grompp .edr IO estimate for free-energy calcs

[alexxy/gromacs.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 628e30d4c610001f59e46c8af6fe6750656dca59..4f4088153535b8cb58c9400ed3bb08ffffcda0f0 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -105,6 +105,9 @@ set(API_VERSION ${NUM_VERSION})
 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
     set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
 endif()
+if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
+    message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
+endif()
 
 include(gmxBuildTypeReference)
 include(gmxBuildTypeTSAN)
@@ -265,10 +268,16 @@ gmx_option_multichoice(
     "${GMX_SUGGESTED_SIMD}"
     None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
 
+if(GMX_TARGET_MIC)
+    set(GMX_FFT_LIBRARY_DEFAULT "mkl")
+else()
+    set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
+endif()
+
 gmx_option_multichoice(
     GMX_FFT_LIBRARY
     "FFT library"
-    "fftw3"
+    "${GMX_FFT_LIBRARY_DEFAULT}"
     fftw3 mkl "fftpack[built-in]")
 gmx_dependent_option(
     GMX_BUILD_OWN_FFTW