Compilation Errors with Standard Math Functions using CUDA 12.2 and NVHPC 23.7 #19
Description
Since the only available CUDA Versions on my system are 11.2, 12.1 and 12.2 I tried to install the GPU version with the newest available versions. If this is already an error or if this is rather a problem with NVIDIA HPC instead of Tinker; ignore the rest and inform me. Otherwise;
Description:
When attempting to compile Tinker-HP with CUDA version 12.2 and NVIDIA HPC SDK version 23.7, compilation errors are encountered related to standard C++ math functions not being recognized within the std namespace.
Environment:
Operating System: Rocky Linux 8.7
CUDA Version: 12.2
NVIDIA HPC SDK Version: 23.7
GCC Version: 9.2.1
Compiler Used: nvfortran from NVIDIA HPC SDK
Steps to Reproduce:
Loaded the NVIDIA HPC SDK module for version 23.7.
Set the NVHPC_CUDA_HOME to point to /usr/local/cuda-12.2.
Updated the PATH and LD_LIBRARY_PATH accordingly to include paths for the HPC SDK and CUDA toolkit.
Edited install.sh to specify cuda version 12.2
Ran the Tinker-HP install.sh script to begin the compilation process.
Encountered errors regarding standard math functions not being found in the std namespace in the file /usr/local/cuda-12.2/include/crt/math_functions.h.
Expected Behavior:
The compilation should recognize standard math functions from the C++ standard library and compile without errors.
Actual Behavior:
The following errors are displayed during the compilation process:
/usr/local/cuda-12.2/include/crt/math_functions.h: error: namespace "std" has no member "cos"
using std::cos;
(Additional similar errors for other math functions like cosh, atan, atan2, tan, tanh, etc.)
Additional Information:
The localrc file within the HPC SDK was configured to set DEFCUDAVERSION=12.2.
Unsure about compatibility of GCC 9.2.1 with CUDA 12.2
The same math functions compile correctly in non-CUDA related C++ projects
I also created a file to source with a couple of paths to ensure Tinker-HP uses the right ones during compilations. Maybe someone sees an error here:
NVARCH=`uname -s`_`uname -m`; export NVARCH
NVCOMPILERS=/opt/nvidia/hpc_sdk; export NVCOMPILERS
MANPATH=$MANPATH:$NVCOMPILERS/$NVARCH/23.7/compilers/man; export MANPATH
PATH=$NVCOMPILERS/$NVARCH/23.7/comm_libs/bin:$NVCOMPILERS/$NVARCH/23.7/compilers/bin:$NVCOMPILERS/$NVARCH/23.7/cuda/bin:$PATH; export PATH
LD_LIBRARY_PATH=$NVCOMPILERS/$NVARCH/23.7/compilers/lib:$NVCOMPILERS/$NVARCH/23.7/comm_libs/lib:$LD_LIBRARY_PATH; export LD_LIBRARY_PATH
CPATH=$NVCOMPILERS/$NVARCH/23.7/compilers/include:$CPATH; export CPATH
Attempted Fixes:
Ensuring the environment variables are correctly set.
Checking for the correct paths and versions in the localrc file.
Looking for online solutions related to similar issues.
Request:
Assistance is requested to resolve the compilation issues related to the standard C++ library functions in CUDA 12.2 headers when using the NVIDIA HPC SDK. Any known fixes, patches, or suggestions to bypass these errors would be greatly appreciated.