Dear developer team of AMBER MD software,
When installing Amber24 with CUDA 11.8 in a Linux environment, this message
came up:
[ 16%] Building NVCC (Device) object
src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/src/xray/pmemd_xray_cuda_generated_xray_non_bulk.cu.o
/usr/include/x86_64-linux-gnu/bits/mathcalls.h(83): error: exception
specification is incompatible with that of previous function "cospi"
/usr/local/cuda-11.8/include/crt/math_functions.h(5551): here
/usr/include/x86_64-linux-gnu/bits/mathcalls.h(85): error: exception
specification is incompatible with that of previous function "sinpi"
/usr/local/cuda-11.8/include/crt/math_functions.h(5439): here
/usr/include/x86_64-linux-gnu/bits/mathcalls.h(206): error: exception
specification is incompatible with that of previous function "rsqrt"
/usr/local/cuda-11.8/include/crt/math_functions.h(774): here
/usr/include/x86_64-linux-gnu/bits/mathcalls.h(83): error: exception
specification is incompatible with that of previous function "cospif"
/usr/local/cuda-11.8/include/crt/math_functions.h(5603): here
/usr/include/x86_64-linux-gnu/bits/mathcalls.h(85): error: exception
specification is incompatible with that of previous function "sinpif"
/usr/local/cuda-11.8/include/crt/math_functions.h(5499): here
/usr/include/x86_64-linux-gnu/bits/mathcalls.h(206): error: exception
specification is incompatible with that of previous function "rsqrtf"
/usr/local/cuda-11.8/include/crt/math_functions.h(844): here
6 errors detected in the compilation of
"/home/<USERNAME>/pmemd24_src/src/pmemd/src/xray/cuda/src/xray/
xray_non_bulk.cu".
CMake Error at
pmemd_xray_cuda_generated_xray_non_bulk.cu.o.RELEASE.cmake:278 (message):
Error generating file
/home/<USERNAME>/pmemd24_src/build/src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/src/xray/./pmemd_xray_cuda_generated_xray_non_bulk.cu.o
make[2]: ***
[src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/build.make:4139:
src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/src/xray/pmemd_xray_cuda_generated_xray_non_bulk.cu.o]
Error 1
make[1]: *** [CMakeFiles/Makefile2:2459:
src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/all] Error 2
make: *** [Makefile:156: all] Error 2
By running the following commands and installing again, the installation
went on smoothly:
sudo sed -i -E 's/(extern.*(sinpi|cospi|rsqrt)[f]?\(.*\));/\1
noexcept(true);/g'
/usr/local/cuda-11.8/targets/x86_64-linux/include/crt/math_functions.h
sudo sed -i -E 's/(__func__\(.*(sinpi|cospi|rsqrt)[f]?\(.*\))\);/\1
noexcept(true)\);/g'
/usr/local/cuda-11.8/targets/x86_64-linux/include/crt/math_functions.h
Could anyone clarify if this was okay? Only CUDA 11.8 version seemed to
work for the AMBER installation.
Thank you.
Regards,
Manasa Bharath
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Received on Tue Jan 06 2026 - 22:30:03 PST
