Dear all,
I am getting the following error while building Amber22 with Cuda support on our HPC cluster and I'm using cuda/11.0.3 . I was successfully able to install the serial and parallel (MPI) versions of Amber. I would really appreciate if you could help me in resolving this issue.
===============
[100%] Building Fortran object AmberTools/src/quick/src/CMakeFiles/libquick_cuda.dir/getMol.f90.o
[100%] Building Fortran object AmberTools/src/quick/src/CMakeFiles/libquick_cuda.dir/read_job_and_atom.f90.o
[100%] 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+0x4563): 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+0x40e3): undefined reference to `gpu_aoint_'
make[2]: *** [AmberTools/src/quick/src/libquick_cuda.so] Error 1
make[1]: *** [AmberTools/src/quick/src/CMakeFiles/libquick_cuda.dir/all] Error 2
make: *** [all] Error 2
===============
Best,
Rohit
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Received on Wed Feb 28 2024 - 08:30:02 PST
