Issue compiling OpenACC + OpenMP
Posted: Mon Aug 12, 2024 2:48 am
I am currently trying to compile VASP 6.4.3 with both OpenACC GPU and OpenMP support. I have already successfully built the OpenACC version using nvhpc 22.7 containing cuda 11.7 via nvompi. The cluster has both FFTW and ScaLAPACK modules built.
The version with only OpenACC compiles fine and I've able to test and use it.
When trying to compile the OpenACC + OpenMP, I followed the makefile.include.nvhpc_omp_acc to update my working makefile to include the CPP flag -D_OPENMP flag, and the -mp flag to CC, FC, and FCL lines as well as -lfftw3_omp to the LLIBS line for FFTW.
However, when compiling, I get the following error when it gets to chi_base.f90:
NVFORTRAN-S-1062-Support procedure called within a compute region - __kmpc_threadprivate_cached (chi_base.f90: 6767)
0 inform, 0 warnings, 1 severes, 0 fatal for empty_xi_orbital
NVFORTRAN-S-1062-Support procedure called within a compute region - __kmpc_threadprivate_cached (chi_base.f90: 6840)
0 inform, 0 warnings, 1 severes, 0 fatal for filled_xi_orbital
Is there any advice available from the community or VASP group as to what I might need to do to fix this? Thank you for your help.
The version with only OpenACC compiles fine and I've able to test and use it.
When trying to compile the OpenACC + OpenMP, I followed the makefile.include.nvhpc_omp_acc to update my working makefile to include the CPP flag -D_OPENMP flag, and the -mp flag to CC, FC, and FCL lines as well as -lfftw3_omp to the LLIBS line for FFTW.
However, when compiling, I get the following error when it gets to chi_base.f90:
NVFORTRAN-S-1062-Support procedure called within a compute region - __kmpc_threadprivate_cached (chi_base.f90: 6767)
0 inform, 0 warnings, 1 severes, 0 fatal for empty_xi_orbital
NVFORTRAN-S-1062-Support procedure called within a compute region - __kmpc_threadprivate_cached (chi_base.f90: 6840)
0 inform, 0 warnings, 1 severes, 0 fatal for filled_xi_orbital
Is there any advice available from the community or VASP group as to what I might need to do to fix this? Thank you for your help.