Dear Amber developers,
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%] Building CXX object
AmberTools/src/cpptraj/src/CMakeFiles/cpptraj.dir/main.cpp.o*
*[ 65%] Linking CXX executable
cpptrajCMakeFiles/cpptraj.dir/ReadLine.cpp.o：在函数‘ReadLine::AddHistory(char
const*)’中：ReadLine.cpp:(.text+0x28c)：对‘std::runtime_error::runtime_error(char
const*)’未定义的引用CMakeFiles/cpptraj_common_obj.dir/Analysis_CurveFit.cpp.o：在函数‘Analysis_CurveFit::Internal_setup(std::string
const&, ArgList&, DataSetList&, DataFileList&,
int)’中：Analysis_CurveFit.cpp:(.text+0x40d1)：对‘std::__throw_out_of_range_fmt(char
const*, ...)’未定义的引用*
*CMakeFiles/cpptraj_common_obj.dir/CIFfile.cpp.o：在函数‘CIFfile::DataBlock::ParseData(std::string
const&, std::string&,
std::string&)’中：CIFfile.cpp:(.text+0x1ac)：对‘std::__throw_out_of_range_fmt(char
const*,
...)’未定义的引用CMakeFiles/cpptraj_common_obj.dir/CIFfile.cpp.o：在函数‘CIFfile::DataBlock::GetColumnData(int,
BufferedLine&,
bool)’中：CIFfile.cpp:(.text+0x1a8c)：对‘std::__throw_out_of_range_fmt(char
const*,
...)’未定义的引用CMakeFiles/cpptraj_common_obj.dir/CmdInput.cpp.o：在函数‘CmdInput::AddInput(char
const*)’中：CmdInput.cpp:(.text+0x491)：对‘std::__throw_out_of_range_fmt(char
const*, ...)’未定义的引用*
*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,
*In file included from /usr/local/cuda-11.1/include/cuda_runtime.h(83),*
* from
/home/jinfeng/soft/amber20_src/AmberTools/src/cpptraj/src/cuda_kernels/kernel_wrappers.cu
<
http://kernel_wrappers.cu>(0):*
*/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! The nvcc flag
'-allow-unsupported-compiler' can be used to override this version check;
however, using an unsupported host compiler may cause compilation failure
or incorrect run time execution. Use at your own risk.*
* #error -- 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! The nvcc flag
'-allow-unsupported-compiler' can be used to override this version check;
however, using an unsupported host compiler may cause compilation failure
or incorrect run time execution. Use at your own risk.*
* ^*
*CMake Error at
cpptraj_cuda_routines_generated_kernel_wrappers.cu.o.RELEASE.cmake:218
(message):*
* Error generating*
*
/home/jinfeng/soft/amber20_src/build/AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir//./cpptraj_cuda_routines_generated_kernel_wrappers.cu.o*
*make[2]: ***
[AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/cpptraj_cuda_routines_generated_kernel_wrappers.cu.o]
错误 1*
*make[1]: ***
[AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/all]
错误 2*
*make: *** [all] 错误 2*
What should I do to solve this problem ? Does Amber20 support A100 card ?
May I skip the cpptraj installation to avoid this problem ? I am looking
forward to your reply, and thanks very much !
Best,
Jinfeng
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Received on Fri Dec 10 2021 - 05:00:02 PST
