Build VASP 6.3.1 GPU with libbeef

[jsarlo@central.uh.edu]

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

[fabien_tran1]

Hi,

First, the zip file is empty. I suppose that without libbeef you can compile the GUP-VASP without any problem, right? Could you also give details on how you compiled libbeef.

[jsarlo@central.uh.edu]

Yes - if I don't try to use libbeef when I build, the make completes properly.

To build libbeef, I just did the following configure and then did make

./configure CC=nvc --prefix=/share/apps/vasp/libbeef-gpu

Jeff

[fabien_tran1]

The problem is that also libbeef would need to be compiled with OpenACC, which is not possible since OpenACC does not seem to be implemented in libbeef. There is the same problem with Libxc that can not be used with the GPU version of VASP.

[jsarlo@central.uh.edu]

OK - thanks. I wondered if it just wouldn't be possible.