Build VASP 6.3.1 GPU with libbeef
Posted: Mon Jun 27, 2022 7:54 pm
I am trying to build the GPU version of VASP 6.3.1 with libbeef. I am not sure if it is possible or not. I am using nvhpc 22.5 and I built libbeef with the same compiler. I added the information that I normally add for libbeef to the makefile.include. It compiles for a while, but then gives the error
mpif90 -acc -gpu=cc70,cuda11.0 -Mfree -Mbackslash -Mlarge_arrays -tp host -fast -I/share/apps/nvhpc_sdk-22.5/Linux_x86_64/22.5/compilers/extras/qd/include/qd -I/share/apps/vasp/fftw-gpu/include -c xclib_grad.f90
NVFORTRAN-S-1061-Procedures called in a compute region must have acc routine information - beefx (xclib_grad.f90: 314)
0 inform, 0 warnings, 1 severes, 0 fatal for ggaall
NVFORTRAN-S-1061-Procedures called in a compute region must have acc routine information - beefx (xclib_grad.f90: 3418)
0 inform, 0 warnings, 1 severes, 0 fatal for ggaspin
make[2]: *** [makefile:166: xclib_grad.o] Error 2
I am not a programmer, so I am not sure if it is a coding issue or something I need to do different in the makefile.include or if it is just not longer possible to build the GPU version with libbeef.
Jeff
mpif90 -acc -gpu=cc70,cuda11.0 -Mfree -Mbackslash -Mlarge_arrays -tp host -fast -I/share/apps/nvhpc_sdk-22.5/Linux_x86_64/22.5/compilers/extras/qd/include/qd -I/share/apps/vasp/fftw-gpu/include -c xclib_grad.f90
NVFORTRAN-S-1061-Procedures called in a compute region must have acc routine information - beefx (xclib_grad.f90: 314)
0 inform, 0 warnings, 1 severes, 0 fatal for ggaall
NVFORTRAN-S-1061-Procedures called in a compute region must have acc routine information - beefx (xclib_grad.f90: 3418)
0 inform, 0 warnings, 1 severes, 0 fatal for ggaspin
make[2]: *** [makefile:166: xclib_grad.o] Error 2
I am not a programmer, so I am not sure if it is a coding issue or something I need to do different in the makefile.include or if it is just not longer possible to build the GPU version with libbeef.
Jeff