[CP2K-user] [CP2K:17581] Building v2022.1 with HIP: 'omp.h' file not found

[Vladimir Stegailov]

Dear colleagues,

I am trying building CP2K with HIP:

After building the toolchain

./install_cp2k_toolchain.sh --with-mpich --with-elpa=no --with-cosma=no 
--enable-hip --gpu-ver=Mi50

I do the make

make -j 8 ARCH=local_hip VERSION=psmp

and it fails with

*/mnt/storage/home/vvsteg/repos/cp2k/cp2k-2022.1/src/dbm/dbm_shard.h:10:10: 
**fatal error: **'omp.h' file not found*

I have been able to overcome this error disabling 2 types of GPU 
acceleration options:
-D__NO_OFFLOAD_GRID -D__NO_OFFLOAD_DBM

As far as I understand, the problem is connected with the fact that hipcc 
(clang) does not see omp.h

Please let me know if it is possible to make a full HIP build without 
switching off those 2 GPU acceleration options?

Building for CUDA (--enable-cuda) does not show such a problem.

Best regards,
Vladimir

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