Re: [AMBER] install error for GPU version of Amber20 on A100 GPU card

From: David A Case <>
Date: Fri, 10 Dec 2021 09:35:53 -0500

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:

>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 ?


>May I skip the cpptraj installation to avoid this problem ?

That is certainly worth a try. Add this line to your run_cmake script:


and re-run run_cmake. More info is here:

...good luck....dac

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Received on Fri Dec 10 2021 - 07:00:02 PST
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