diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8184f9784d..a6956f5f5d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -527,11 +527,6 @@ foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE endif() endforeach() -# AMOEBA is not compatible with single precision FFTs -if(PKG_AMOEBA AND FFT_SINGLE) - message(FATAL_ERROR "Package AMOEBA is not compatible with single precision FFTs") -endif() - # optionally enable building script wrappers using swig option(WITH_SWIG "Build scripting language wrappers with SWIG" OFF) if(WITH_SWIG) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 89e15e548b..2c766a2540 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -31,6 +31,10 @@ endif() option(GPU_DEBUG "Enable debugging code of the GPU package" OFF) mark_as_advanced(GPU_DEBUG) +if(PKG_AMOEBA AND FFT_SINGLE) + message(FATAL_ERROR "GPU acceleration of AMOEBA is not (yet) compatible with single precision FFT") +endif() + file(GLOB GPU_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst index 79b3daf22f..6ef92a6938 100644 --- a/doc/src/pair_amoeba.rst +++ b/doc/src/pair_amoeba.rst @@ -206,6 +206,9 @@ These pair styles can only be used via the *pair* keyword of the when compiling the GPU package for OpenCL has a few known issues when running on integrated GPUs and the calculation may crash. + The GPU accelerated pair styles are also not (yet) compatible + with single precision FFTs. + ---------- Restrictions