[AMBER] CUDA version installation error: undefined reference to 'gpu_aoint_'

From: Abdelaty, Mohamed via AMBER <amber.ambermd.org>
Date: Sat, 2 Mar 2024 14:28:59 -0500

Dear Users,

I am installing the CUDA version of Amber22 using cuda 11.4.2 binary by
editing the CMAKE Linux part as follows:


# Assume this is Linux:

  cmake $AMBER_PREFIX/amber22_src \
    -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber22 \
    -DCOMPILER=INTEL \
    -DFORCE_EXTERNAL_LIBS=mkl \
    -DMPI=TRUE \
    -DCUDA=TRUE \
    -DINSTALL_TESTS=TRUE \
    -DDOWNLOAD_MINICONDA=TRUE \
    2>&1 | tee cmake.log

Compilation seems fine, however, during installation, the following error
is produced:

[ 48%] Linking CXX shared library libquick_cuda.so
CMakeFiles/libquick_cuda.dir/modules/quick_eri_module.f90.o: In function
`quick_cshell_eri_module_mp_aoint_':
quick_eri_module.f90:(.text+0x4773): undefined reference to `gpu_aoint_'
CMakeFiles/libquick_cuda.dir/modules/oshell_quick_eri_module.f90.o: In
function `quick_oshell_eri_module_mp_aoint_':
oshell_quick_eri_module.f90:(.text+0x4343): undefined reference to
`gpu_aoint_'
make[2]: ***
[AmberTools/src/quick/src/CMakeFiles/libquick_cuda.dir/build.make:2493:
AmberTools/src/quick/src/libquick_cuda.so] Error 1
make[1]: *** [CMakeFiles/Makefile2:8588:
AmberTools/src/quick/src/CMakeFiles/libquick_cuda.dir/all] Error 2
make: *** [Makefile:156: all] Error 2

Can you please guide me on how to solve this?

Sincerely,
Mohamed.
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Received on Sat Mar 02 2024 - 11:30:02 PST
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