gromacs-gpu安装报错（ubuntu20.04）

neocc

请问ubuntu2004里面安装gromacs-2020.6，在make install的时候报错是怎么回事呢？gcc版本还是anaconda出问题了？


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/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/optional(1230): error: too few template parameters -- does not match previous declaration (declared
/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/array(243): here)

/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/optional(1230): error: expected a ";"

/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/bits/unordered_map.h(1151): error: argument list for class template "std::unordered_map" is missing

/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/bits/unordered_map.h(1151): error: expected a ")"

/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/bits/unordered_map.h(1151): error: template parameter "_InputIterator" may not be redeclared in this scope

/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/bits/unordered_map.h(1152): error: expected a ";"

/home/xx/anaconda3/envs/myenv/x86_64-conda-linux-gnu/include/c++/9.3.0/bits/unordered_map.h(1164): error: argument list for class template "std::unordered_map" is missing

Error limit reached.
100 errors detected in the compilation of "/opt/softs/gromacs-2020.6/src/gromacs/nbnxm/cuda/nbnxm_cuda.cu".
Compilation terminated.
CMake Error at libgromacs_generated_nbnxm_cuda.cu.o.Release.cmake:280 (message):
  Error generating file
  /opt/softs/gromacs-2020.6/build/src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/cuda/./libgromacs_generated_nbnxm_cuda.cu.o


make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/build.make:65: src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/cuda/libgromacs_generated_nbnxm_cuda.cu.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:4200: src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make: *** [Makefile:163: all] Error 2

abin

链接: https://pan.baidu.com/s/1trZXmA0XVN5YlpyO2CYisw?pwd=bn7t 提取码: bn7t

gromacs2019.6-intel2019u5-centos7-cuda10.1

你需要在你的机器上, 安装cuda10.1才可以, 其他不需要.

不过, 以上文件, 不支持AMD处理器.

neocc

abin 发表于 2022-3-14 21:26
链接: https://pan.baidu.com/s/1trZXmA0XVN5YlpyO2CYisw?pwd=bn7t 提取码: bn7t

gromacs2019.6-intel2 ...

好的，谢谢老师
另外请问老师为什么不能安装最新的cuda呢，是Ubuntu自己的问题嚒

abin

neocc 发表于 2022-3-15 01:57
好的，谢谢老师
另外请问老师为什么不能安装最新的cuda呢，是Ubuntu自己的问题嚒

每一个版本的gmx 支持的cuda 版本有差异。