492362591 发表于 2015-9-30 09:51:03

【新人求助】安装gromacs遇到的问题

本帖最后由 492362591 于 2015-9-30 09:54 编辑

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 发表于 2015-9-30 10:57:09

编译器老了
更换新点的gcc48

greatzdl 发表于 2015-9-30 11:01:44

http://bioms.org/home.php?mod=space&uid=7190
找这位高手
专门帮助我们小白的
菩萨心肠

prince好先森 发表于 2015-10-3 16:12:55

greatzdl 发表于 2015-9-30 11:01
http://bioms.org/home.php?mod=space&uid=7190
找这位高手
专门帮助我们小白的


你这个人是不是有毛病？

tp1039 发表于 2015-10-16 23:48:44

设置-DGMX_SIMD=SSE2，系统版本比较老，只能把CPU指令集调低

shwfzmnltmlc 发表于 2015-10-24 11:21:58

图1的问题是没有安装CUDA到工具包吧

时代弄潮儿 发表于 2015-11-9 20:41:47

# 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。
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