Others are much more knowledgeable than me on this, but I would try older
CUDA. Try something like 11.8.
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On Sat, Apr 4, 2026, 5:37 PM Frederico Henrique Ferreira via AMBER <
amber.ambermd.org> wrote:
> Good afternoon,
>
> I have been trying to install pmemd package on my Ubuntu system, but I
> consistently get an error when trying to install it. I am using the
> following cmake options:
>
> cmake $AMBER_PREFIX/pmemd24_src \
> -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/pmemd24 \
> -DCOMPILER=GNU \
> -DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
> -DDOWNLOAD_MINICONDA=FALSE -DBUILD_PYTHON=FALSE \
> -DBUILD_PERL=FALSE -DBUILD_GUI=FALSE \
> -DPMEMD_ONLY=TRUE -DCHECK_UPDATES=FALSE \
> 2>&1 | tee cmake.log
>
>
>
>
>
> [ 6%] 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"
> (declared at line 2601 of /usr/local/cuda/include/crt/ma
> th_functions.h)
> extern double cospi (double __x) noexcept (true); extern double __cospi
> (double __x) noexcept (true);
> ^
> /usr/include/x86_64-linux-gnu/bits/mathcalls.h(85): error: exception
> specification is incompatible with that of previous function "sinpi"
> (declared at line 2556 of /usr/local/cuda/include/crt/ma
> th_functions.h)
> extern double sinpi (double __x) noexcept (true); extern double __sinpi
> (double __x) noexcept (true);
> ^
> /usr/include/x86_64-linux-gnu/bits/mathcalls.h(206): error: exception
> specification is incompatible with that of previous function "rsqrt"
> (declared at line 597 of /usr/local/cuda/include/crt/ma
> th_functions.h)
> extern double rsqrt (double __x) noexcept (true); extern double __rsqrt
> (double __x) noexcept (true);
> ^
> /usr/include/x86_64-linux-gnu/bits/mathcalls.h(83): error: exception
> specification is incompatible with that of previous function "cospif"
> (declared at line 2623 of /usr/local/cuda/include/crt/m
> ath_functions.h)
> extern float cospif (float __x) noexcept (true); extern float __cospif
> (float __x) noexcept (true);
> ^
> /usr/include/x86_64-linux-gnu/bits/mathcalls.h(85): error: exception
> specification is incompatible with that of previous function "sinpif"
> (declared at line 2579 of /usr/local/cuda/include/crt/m
> ath_functions.h)
> extern float sinpif (float __x) noexcept (true); extern float __sinpif
> (float __x) noexcept (true);
> ^
> /usr/include/x86_64-linux-gnu/bits/mathcalls.h(206): error: exception
> specification is incompatible with that of previous function "rsqrtf"
> (declared at line 621 of /usr/local/cuda/include/crt/m
> ath_functions.h)
> extern float rsqrtf (float __x) noexcept (true); extern float __rsqrtf
> (float __x) noexcept (true);
> ^
> 6 errors detected in the compilation of
> "/home/fred4h/softwares/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/fred4h/softwares/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:4930:
> 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/Makefile2:1530:
> src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/all] Error 2
> make: *** [Makefile:156: all] Error 2
>
> I am currently running Kubuntu 25.10 and I have tried installing alongside
> cudas 12.6, 12.8 and 13.2, but they all returned the same error.
>
> Thank you,
>
>
> Frederico Henrique do Carmo Rufino Ferreira
> NEQC-Núcleo de Estudos em Química Computacional
> Universidade Federal de Juiz de Fora / Instituto de Ciências Exatas -
> Departamento de Química
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Sat Apr 04 2026 - 16:00:03 PDT
