[CP2K-user] [CP2K:19921] Compilation with DeepMD

[Colin]

Hi,

Does anyone of you have experience with compiling CP2K with DeepMD support? 
Specifically, I am using the CRAY-XC50-gnu.smp architecture file that is 
provided added the --with-deepmd flag as requested:
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 
-j${maxtasks} --no-arch-files --with-deepmd --with-gcc=system --with-hdf5 
--with-libvdwxc --with-pexsi --with-plumed --with-sirius=no; \

and uncommented USE_DEEPMD = ... (line 82).

Then, I source the file and use make to compile it. However, when I try to 
use cp2k, I get the following error: "CP2K was compiled without libdeepmd_c 
library." Is there another change that has to be made somewhere?

Any help would be appreciated. Thanks!

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