Vasp GPU 6.4.1 Installation issues

[minchp2]

I have been trying to install the gpu version of VASP 6.4.1, however I have been getting the following error when compiling the code:

Code: Select all

nvfortran -Mpreprocess -Mfree -Mextend -E -DHOST=\"LinuxNV\" -DMPI -DMPI_INPLACE -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DCACHE_SIZE=4000 -Davoidalloc -Dvasp6 -Duse_bse_te -Dtbdyn -Dqd_emulate -Dfock_dblbuf -D_OPENACC -DUSENCCL -DUSENCCLP2P xclib.F > xclib.f90 -DNGZhalf
mpif90 -acc -gpu=cc70,cuda11.2 -Mfree -Mbackslash -Mlarge_arrays -tp host -fast -I/opt/nvidia/hpc_sdk/Linux_ppc64le/21.3/compilers/extras/qd/include/qd -I/gpfs/u/home/MINF/MINFprmn/barn/vasp-6.4.0/fftw-3.3.5/include  -c xclib.f90
NVFORTRAN-S-1000-Call in OpenACC region to procedure 'gcor_xc' which has no acc routine information (xclib.f90: 574)
NVFORTRAN-S-1000-Call in OpenACC region to procedure 'gcor_xc' which has no acc routine information (xclib.f90: 574)
NVFORTRAN-S-1000-Call in OpenACC region to procedure 'gcor_xc' which has no acc routine information (xclib.f90: 574)
  0 inform,   0 warnings,   3 severes, 0 fatal for corpbe_lda
make[2]: *** [makefile:167: xclib.o] Error 2
make[2]: Leaving directory '/gpfs/u/barn/MINF/MINFprmn/vasp-6.4.0/vasp.6.4.1/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/gpfs/u/barn/MINF/MINFprmn/vasp-6.4.0/vasp.6.4.1/build/std'
make: *** [makefile:17: std] Error 2

Is there a way to resolve this error? The cuda version is 11.2 and the nv hpc_sdk version is 21.3

[alejandro_estana]

Hello @minchp2,
Have you solved the problem?
I'm facing exactly the same error.
As in your case, the definition -D_OPENACC is correctly added.

I'm using cuda version 11.0 and nvhpc version 20.9

Thank you in advance

[fabien_tran1]

Hi,

minchp2: This is a compilation error that I can not reproduce, in particular because I don't have access to the cuda and hpc_sdk versions that you are using.

alejandro_estana: could you please provide your makefile.include?

Do you think that the following thread may be relevant?
https://www.vasp.at/forum/viewtopic.php?f=2&t=17988

[alejandro_estana]

Hi fabien_tran1,

I've attached the 'makefile.include' as requested.

I had previously reviewed the thread you suggested.
The issue I'm encountering might not align with the one discussed there,
as I compile the code directly using 'make' and I've verified that the generated file 'xclib.f90' contains the code corresponding to the definition "_OPENACC".

I've also included here the preprocessed file 'xclib.f90' in case it can helps.

Thank you !

[fabien_tran1]

Thanks for the files. I guess you are also using VASP.6.4.1, right?

[alejandro_estana]

No, in my case the version is 6.4.2

[fabien_tran1]

The makefile.include provided by you and minchp2 seem to be ok.

As mentioned, we can not reproduce this problem, that may be due to a compiler bug. The only suggestion that we can make is to use a more recent version of the compiler.