【新人求助】安装gromacs遇到的问题

492362591

按照 “viger87” 的教程-----[原创] gromacs 5.0.2 mpi+GPU+gnu安装教程（联网+单机安装） 安装gromacs，前面的fftw，mpi，cmake安装都成功了，也都写进了环境变量里面，但是到最后安装gromacs的时候出现问题，如图所示，1是开始安装的问题，2是把GPU选项OFF掉了之后的过程，纯新手小白，求大神指点啊！！！

greatzdl

编译器老了
更换新点的gcc48

greatzdl

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菩萨心肠

prince好先森

greatzdl 发表于 2015-9-30 11:01
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你这个人是不是有毛病？

tp1039

设置-DGMX_SIMD=SSE2，系统版本比较老，只能把CPU指令集调低

shwfzmnltmlc

图1的问题是没有安装CUDA到工具包吧

时代弄潮儿

[root@myserver build-gpumpi]# cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=ON -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs
-- The C compiler identification is GNU 4.4.7
-- The CXX compiler identification is unknown
-- Check for working C compiler: /usr/bin/cc
-- Check for working C compiler: /usr/bin/cc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
CMake Error: your CXX compiler: "CMAKE_CXX_COMPILER-NOTFOUND" was not found.   Please set CMAKE_CXX_COMPILER to a valid compiler path or name.
CMake Error: your CXX compiler: "CMAKE_CXX_COMPILER-NOTFOUND" was not found.   Please set CMAKE_CXX_COMPILER to a valid compiler path or name.
-- Looking for NVIDIA GPUs present in the system
-- Number of NVIDIA GPUs detected: 1
CUDA_TOOLKIT_ROOT_DIR not found or specified
-- Could NOT find CUDA (missing:  CUDA_TOOLKIT_ROOT_DIR CUDA_NVCC_EXECUTABLE CUDA_INCLUDE_DIRS CUDA_CUDART_LIBRARY) (Required is at least version "4.0")
CMake Error at cmake/gmxManageGPU.cmake:135 (message):
  mdrun supports native GPU acceleration on NVIDIA hardware with compute
  capability >= 2.0 (Fermi or later).  This requires the NVIDIA CUDA toolkit,
  which was not found.  Its location can be hinted by setting the
  CUDA_TOOLKIT_ROOT_DIR CMake option (does not work as an environment
  variable).  The typical location would be /usr/local/cuda[-version].  Note
  that CPU or GPU acceleration can be selected at runtime.

  

  1 NVIDIA GPU(s) found in the system:

  GeForce GTX 560

  Compute capability information not available, consult the NVIDIA website:

  https://developer.nvidia.com/cuda-gpus
Call Stack (most recent call first):
  CMakeLists.txt:246 (include)


-- Configuring incomplete, errors occurred!
See also "/usr/local/gromacs-5.0.4/build-gpumpi/CMakeFiles/CMakeOutput.log".
See also "/usr/local/gromacs-5.0.4/build-gpumpi/CMakeFiles/CMakeError.log".
貌似我也遇到了同样的问题。计算机小白同求帮助。