Hi Rohit,
Thank you for providing this information.
The issue shows up with Intel compilers. I think we identified the underlying problem. We will work on a bugfix.
All the best,
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 Mar 1, 2024, at 11:35 AM, Dhariwal, Rohit <rohit.dhariwal.wsu.edu> wrote:
Hi Andy,
Thanks a lot for your reply. Below are the compilers and their versions (from cmake.log) that I am currently using:
-- Setting C compiler to icc
-- Setting CXX compiler to icpc
-- Setting Fortran compiler to ifort
-- Amber source found, building AmberTools and Amber
-- The C compiler identification is Intel 19.1.2.20200623
-- The CXX compiler identification is Intel 19.1.2.20200623
-- The Fortran compiler identification is Intel 19.1.2.20200623
-- CUDA version 11.0 detected
I'm also providing the cmake options that I'm using for your reference:
export INSTALL_DIR=/opt/apps/amber
export PYTHON_EXEC=/opt/apps/anaconda3/22.10.0/bin/python3
export CUDA_HOME=/opt/apps/cuda/11.0.3
cmake $AMBER_PREFIX/amber22_src \
-DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/amber22 \
-DCOMPILER=INTEL -DPYTHON_EXECUTABLE=$PYTHON_EXEC \
-DMPI=FALSE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=FALSE -DMKL_HOME=$MKLROOT \
-DCUDA_TOOLKIT_ROOT_DIR=$CUDA_HOME \
2>&1 | tee cmake.log
I'll also try different versions of compilers and let you know how it goes.
Best,
Rohit
________________________________
From: Goetz, Andreas <awgoetz.ucsd.edu<mailto:awgoetz.ucsd.edu>>
Sent: Thursday, February 29, 2024 1:14 PM
To: Dhariwal, Rohit <rohit.dhariwal.wsu.edu<mailto:rohit.dhariwal.wsu.edu>>; AMBER Mailing List <amber.ambermd.org<mailto:amber.ambermd.org>>
Subject: Re: [AMBER] Error building Amber22 with cuda
[EXTERNAL EMAIL]
Hi Rohit,
This is probably a bug in QUICK that may show up with certain compilers.
Please let us know which compilers and compiler versions you are using (C, Fortran, CUDA) so we can test and fix this as required.
In the meantime there are two ways forward. 1) Use different compilers, 2) If you do not plan to use QUICK, disable it by passing -DDISABLE_TOOLS=quick to cmake.
Thanks,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de<https://urldefense.com/v3/__http://www.awgoetz.de__;!!JmPEgBY0HMszNaDT!t_ekqlgGUa2CvlLE-DE8ws40YHbkpyEoqZ7ERvKMHtB-2A6aQdjhk2QIO7f9CIJ1Iltak8Hh2QEZjEayEiL0DA$>
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 Sat Mar 02 2024 - 15:30:02 PST
