Hi Rohit,
This is probably a bug in QUICK that may show up with certain compilers.
Please let us know which compilers and compiler versions you are using (C, Fortran, CUDA) so we can test and fix this as required.
In the meantime there are two ways forward. 1) Use different compilers, 2) If you do not plan to use QUICK, disable it by passing -DDISABLE_TOOLS=quick to cmake.
Thanks,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Feb 28, 2024, at 11:11 AM, Dhariwal, Rohit via AMBER <amber.ambermd.org> wrote:
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 Thu Feb 29 2024 - 13:30:02 PST
