Thanks very much for your reply.
Best,
Jinfeng
David A Case <david.case.rutgers.edu> 於 2021年12月10日 週五 下午10:36寫道：
> On Fri, Dec 10, 2021, jinfeng liu wrote:
> >
> >I am trying to install the GPU version of Amber20 on my centos7 server
> with
> >A100 GPU card. Both of the GNU (gcc version 8.3.1) and INTEL (intel
> oneapi,
> >icc version 2021.1) compilers have been tried, and all failed during the
> >make install procudure.
> >
> >When I used the GNU compiler, the error message is like the following,
> >
> >*[ 65%] Linking CXX executable
>
> I'll leave this one to Dan: full error message is in the original post;
> last
> few lines are here:
>
>
> >*CMakeFiles/cpptraj_common_obj.dir/DataIO_Cpout.cpp.o：在函数‘DataIO_Cpout::ReadCpin(FileName
>
> >const&)’中：DataIO_Cpout.cpp:(.text+0x3775)：对‘std::__throw_out_of_range_fmt(char
> >const*,
>
> >...)’未定义的引用CMakeFiles/cpptraj_common_obj.dir/DataIO_Cpout.cpp.o:DataIO_Cpout.cpp:(.text+0x38d1):
> >跟着更多未定义的参考到 std::__throw_out_of_range_fmt(char const*, ...)collect2:
> error:
> >ld returned 1 exit statusmake[2]: *** [AmberTools/src/cpptraj/src/cpptraj]
> >错误 1make[1]: *** [AmberTools/src/cpptraj/src/CMakeFiles/cpptraj.dir/all]
> 错误
> >2make: *** [all] 错误 2*
> >
> >When I used the INTEL compiler, the error message is like the following,
>
> >*/usr/local/cuda-11.1/include/crt/host_config.h(110): error: #error
> >directive: -- unsupported ICC configuration! Only ICC 15.0, ICC 16.0, ICC
> >17.0, ICC 18.0 and ICC 19.x on Linux x86_64 are supported!
>
> This message comes from NVIDIA, not Amber. There is (generally) no reason
> to use Intel compilers for GPU builds, since optimization at the CPU level
> is irrelevant.
>
> >What should I do to solve this problem ? Does Amber20 support A100 card ?
>
> Yes.
>
> >May I skip the cpptraj installation to avoid this problem ?
>
> That is certainly worth a try. Add this line to your run_cmake script:
>
> -DDISABLE_TOOLS="cpptraj"
>
> and re-run run_cmake. More info is here:
>
> https://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
>
> ...good luck....dac
>
>
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>
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Received on Fri Dec 10 2021 - 08:00:02 PST
