installation of vasp 6.2.0 with GPU (xclib_grad_gpu.f90)

[musanna_galib]

makefile.zip

Hello,

During the installation of VASP 6.2.0 with GPU in a Linux server, I got the following error:

Code: Select all

make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gpu
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
mpif90 -fopenmp -ffree-form -ffree-line-length-none -w -march=native -O2 -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/include  -c xclib_grad_gpu.f90
xclib_grad_gpu.f90:3919:0:

 3919 | nv_profile_start(NVP_GGAALLGRID)
      | 
Error: Unclassifiable statement at (1)
make[2]: *** [makefile:181: xclib_grad_gpu.o] Error 1
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:146: all] Error 1
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
make: *** [makefile:9: gpu] Error 2
[galibubc@gra-login1 vasp.6.2.0]$ 

I am using:
StdEnv/2020 gcc/9.3.0 openmpi/4.0.3
imkl/2020.1.217
fftw-mpi/3.3.8
cuda/11.0


I am attaching the makefile here. Could you help me with this problem?

Thanks in advance,
Musanna

[fabien_tran1]

Hi,

The first thing that one can see is that your makefile.include seems to be incomplete for GPU, since it does not have
CPP_GPU =
NVCC =
CUDA_LIB =
GENCODE_ARCH =

As indicated here Installing_VASP.6.X.X, arch/makefile.include.linux_intel is a starting makefile.include that you have to adapt.