Build VASP 6.3.1 GPU with libbeef

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jsarlo@central.uh.edu
Newbie
Newbie
Posts: 3
Joined: Fri Sep 11, 2020 3:24 pm

Build VASP 6.3.1 GPU with libbeef

#1 Post by jsarlo@central.uh.edu » 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
You do not have the required permissions to view the files attached to this post.

fabien_tran1
Global Moderator
Global Moderator
Posts: 111
Joined: Mon Sep 13, 2021 11:02 am

Re: Build VASP 6.3.1 GPU with libbeef

#2 Post by fabien_tran1 » Mon Jun 27, 2022 8:26 pm

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
Newbie
Newbie
Posts: 3
Joined: Fri Sep 11, 2020 3:24 pm

Re: Build VASP 6.3.1 GPU with libbeef

#3 Post by jsarlo@central.uh.edu » Wed Jun 29, 2022 11:56 pm

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
You do not have the required permissions to view the files attached to this post.

fabien_tran1
Global Moderator
Global Moderator
Posts: 111
Joined: Mon Sep 13, 2021 11:02 am

Re: Build VASP 6.3.1 GPU with libbeef

#4 Post by fabien_tran1 » Thu Jun 30, 2022 9:28 am

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
Newbie
Newbie
Posts: 3
Joined: Fri Sep 11, 2020 3:24 pm

Re: Build VASP 6.3.1 GPU with libbeef

#5 Post by jsarlo@central.uh.edu » Thu Jun 30, 2022 7:32 pm

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

Post Reply