lammps Installation problem❓ [QUESTION]

[deleep225]

I am able install nequip, lammps and torch separately.
when i try to patch and reinstall the lammps i got the following error.
how to solve it ?

CMake Error in CMakeLists.txt:
Target "lammps" contains relative path in its
INTERFACE_INCLUDE_DIRECTORIES:

"MKL_INCLUDE_DIR-NOTFOUND"

CMake Error in CMakeLists.txt:
Target "lammps" contains relative path in its
INTERFACE_INCLUDE_DIRECTORIES:

"MKL_INCLUDE_DIR-NOTFOUND"

CMake Error in CMakeLists.txt:
Imported target "torch" includes non-existent path

"MKL_INCLUDE_DIR-NOTFOUND"

in its INTERFACE_INCLUDE_DIRECTORIES. Possible reasons include:

• The path was deleted, renamed, or moved to another location.

• An install or uninstall procedure did not complete successfully.

• The installation package was faulty and references files it does not
  provide.

CMake Error in CMakeLists.txt:
Imported target "torch" includes non-existent path

"MKL_INCLUDE_DIR-NOTFOUND"

in its INTERFACE_INCLUDE_DIRECTORIES. Possible reasons include:

• The path was deleted, renamed, or moved to another location.

• An install or uninstall procedure did not complete successfully.

• The installation package was faulty and references files it does not
  provide.

-- Generating done
CMake Generate step failed. Build files cannot be regenerated correctly.

[simonbatzner]

Closing this since Deleep in personal communication reported this was not an issue anymore.

[chenruduan]

Hi @deleep225 @simonbatzner, Could any of you weigh in about the reasons/solutions for this? I think I am having the exact same issue on Mac. It seems it misses some MKL libs but I am not sure. Thanks!

[deleep225]

Hi Chenru, you need to install mkl libraries. After installing my libraries were installed in the path below. -DMKL_INCLUDE_DIR=/usr/include/ command for installation cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'` -DMKL_INCLUDE_DIR=/usr/include/

…

On Tue, Feb 8, 2022 at 6:47 PM Chenru Duan ***@***.***> wrote: Hi @deleep225 <https://github.com/deleep225> @simonbatzner <https://github.com/simonbatzner>, Could any of you weigh in about the reasons/solutions for this? I think I am having the exact same issue on Mac. It seems it misses some MKL libs but I am not sure. Thanks! — Reply to this email directly, view it on GitHub <#151 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AKLUWCWE5PFWP5KDKOX7NLDU2HISXANCNFSM5NUVKPLA> . Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>. You are receiving this because you were mentioned.Message ID: ***@***.***>

[simonbatzner]

Hi @chenruduan, yes, just like @deleep225 said, you need to install the MKL libraries, on my system it was

conda install mkl-include

and then set it in the cmake command, so first get the dir where mkl.h lives:

find $HOME -name  mkl.h

and then set:

cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'` -DMKL_INCLUDE_DIR=path/to/that/dir/

Let me know if that works.

[chenruduan]

@simonbatzner @deleep225 Thank you both! With that, I got the configuration step passed!