[CP2K-user] [CP2K:17826] pw_gpu_internal error using Intel compilers

[jerryt...@gmail.com]

Dear Forum,
I would like to compile CP2K with intel compilers and cuda gpu libraries.  
I used the toolchain to generate arch files for v 2022.1.  The settigs are:

--with-mkl=system --enable-cuda --gpu-ver=V100 --no-check-certificate 
--with-elpa=no --with-sirius=no --with-spla=no --with-cosma=no 
--with-spglib=no --with-cmake=system --with-intel=system --with-plumed

I'm using cuda-11.2, Intel 2021.3. The psmp arch file is attached.
I am getting the error below during cp2k compile.

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(228): 
error #188: enumerated type mixed with another type
    fft_3d(OFFLOAD_FFT_FORWARD, npts[2], npts[1], npts[0], buffer_dev_2);
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(273): 
error #188: enumerated type mixed with another type
    fft_3d(OFFLOAD_FFT_INVERSE, npts[2], npts[1], npts[0], buffer_dev_2);
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(305): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_FORWARD, npts[2], npts[0] * npts[1], buffer_dev_2,
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(307): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_FORWARD, npts[1], npts[0] * npts[2], buffer_dev_1,
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(338): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_INVERSE, npts[1], npts[0] * npts[2], buffer_dev_1,
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(340): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_INVERSE, npts[2], npts[0] * npts[1], buffer_dev_2,
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(372): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_FORWARD, npts[2], npts[0] * npts[1], buffer_dev_2,
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(402): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_INVERSE, npts[2], npts[0] * npts[1], buffer_dev_1,
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(434): 
error #188: enumerated type mixed with another type
      fft_1d(OFFLOAD_FFT_FORWARD, n, m, buffer_dev_1, buffer_dev_2);
             ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(436): 
error #188: enumerated type mixed with another type
      fft_1d(OFFLOAD_FFT_INVERSE, n, m, buffer_dev_1, buffer_dev_2);
             ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(470): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_FORWARD, npts[0], mmax, buffer_dev_1, buffer_dev_2);
           ^

/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c(515): 
error #188: enumerated type mixed with another type
    fft_1d(OFFLOAD_FFT_INVERSE, npts[0], mmax, buffer_dev_2, buffer_dev_1);
           ^

compilation aborted for 
/cluster/home/tanoury/CP2K/cp2k-2022.1_Intel2/src/pw/gpu/pw_gpu_internal.c 
(code 2)
make[3]: *** [pw_gpu_internal.o] Error 2
make[3]: *** Waiting for unfinished jobs....
icc: command line warning #10006: ignoring unknown option '-nofor-main'
icc: command line warning #10148: option '-Wno-vla-parameter' not supported
make[2]: *** [all] Error 2
make[1]: *** [ssmp] Error 2
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make[3]: *** wait: No child processes.  Stop.
make[2]: *** [all] Error 2
make[1]: *** [sdbg] Error 2
make: *** [all] Error 2

How can I fix this?  Thank you for your help.

Jerry

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