VASP 6.2.0 OpenACC build failing with NVIDIA HPC-SDK 21.2

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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ivan.kondov@kit.edu
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VASP 6.2.0 OpenACC build failing with NVIDIA HPC-SDK 21.2

#1 Post by ivan.kondov@kit.edu » Thu Apr 22, 2021 8:08 pm

Hello:

following the instructions under wiki/index.php/OpenACC_GPU_port_of_VASP#Building I used the file arch/makefile.include.linux_nv_acc that is identical with this wiki/index.php/Makefile.include.linux_nv_acc.

After running "make gpu" I get this error:

Code: Select all

nvc-Error-Switch -I expects an argument
-I<incdir>          Add directory to include file search path
I could fix this by adding

Code: Select all

MPI_INC = $(NVROOT)/comm_libs/mpi/include
to makefile.include. After "make veryclean; make gpu" I get a bit further another error:

Code: Select all

/software/all/devel/nvidia_hpc_sdk/21.2/Linux_x86_64/21.2/compilers/bin/nvc   -m64 -DKERNEL_DP -DKERNEL_ZP -DDEBUG -DUSE_STREAM -DMPICH_IGNORE_CXX_SEEK -D__PARA  -I/include
 -I/include -I/software/all/devel/nvidia_hpc_sdk/21.2/Linux_x86_64/21.2/comm_libs/mpi/include -I. -I/include -I/samples/common/inc  -DUNIX -O3 -g  -o obj/x86_64/release/fortran.c.o -c fortran.c
"fortran.c", line 68: catastrophic error: cannot open source file "cuda_runtime.h"
  #include <cuda_runtime.h>
I fixed this with adding this line to makefile.include:

Code: Select all

CUDA_ROOT = $(NVROOT)/cuda
[\code]

but now after long compiling I get this error:

[code]
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3907)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3920)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3925)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3936)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3942)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3944)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3948)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3953)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3954)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3979)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3980)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3985)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3989)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3991)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3997)
NVFORTRAN-S-0034-Syntax error at or near end of line (xclib_grad_gpu.F: 3998)
Would you please tell me what I am doing wrong? Please find attached full make logs. Thanks in advance!

Best regards,
Ivan
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ivan.kondov@kit.edu
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Re: VASP 6.2.0 OpenACC build failing with NVIDIA HPC-SDK 21.2

#2 Post by ivan.kondov@kit.edu » Fri Apr 23, 2021 8:08 am

Hello everybody,

I would only add that the depricated CUDA-C build worked in the identical settings. I would appreciate very much if someone can give me a hint how to solve the issue with the OpenACC build. Thanks!

Best regards,
Ivan

ferenc_karsai
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Re: VASP 6.2.0 OpenACC build failing with NVIDIA HPC-SDK 21.2

#3 Post by ferenc_karsai » Mon May 03, 2021 10:43 am

Please try using make std, gam and ncl, since the open ACC code uses precompiler flags to distinguish it from the normal code.

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