Hi Mohamed,
We were recently made aware of this issue, which is related to QUICK and shows up with Intel compilers. I think we identified the underlying problem. We will work on a bugfix.
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.
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 2, 2024, at 2:28 PM, Abdelaty, Mohamed via AMBER <amber.ambermd.org> wrote:
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.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
https://urldefense.com/v3/__http://lists.ambermd.org/mailman/listinfo/amber__;!!Mih3wA!AXK5O5TK8xFKDfZ2X4N1DNzndUJy6FopjGMPQaC_AqnA4kRA3mw1xPWG7pX_Q5OaaVJynQgxi0e5EQ$
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Mar 02 2024 - 15:30:03 PST
