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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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The phonon spectrums calculated using the cpu version and gpu version are different？ #386

Closed wanghaopku closed 3 years ago

wanghaopku commented 3 years ago

The cpu or gpu version is installed using the conda ： conda install deepmd-kit==cpu lammps-dp==cpu -c deepmodeling or conda install deepmd-kit==gpu lammps-dp==gpu -c deepmodeling， then I installed the lammp-dp python interface by using : conda install -c deepmodeling pylammps-dp； then installed the phonolammps using ：pip install phonolammps

However，the calculated phonon spectrums are very different！It seems the CPU Version give the correct result，while the GPU version is not.

attached is files used for calculations.

I wondered whether i did mistakes in my calculations? or it's a bug? DP.zip

amcadmus commented 3 years ago

Which version of the DeePMD-kit did you use?

wanghaopku commented 3 years ago

the lammps output showes it's v1.3.0-4-g4002aa5, but the “conda list” showes it's 1.3.1

amcadmus commented 3 years ago

Thanks we will fix it asap

amcadmus commented 3 years ago

the lammps output showes it's v1.3.0-4-g4002aa5, but the “conda list” showes it's 1.3.1

@njzjz do you have any idea of the inconsistency?

njzjz commented 3 years ago

the lammps output showes it's v1.3.0-4-g4002aa5, but the “conda list” showes it's 1.3.1

@njzjz do you have any idea of the inconsistency?

Because we made the package before git tag.

njzjz commented 3 years ago

I am not sure, but it may have been fixed by #334.

amcadmus commented 3 years ago

I am not sure, but it may have been fixed by #334.

The same idea.

the lammps output showes it's v1.3.0-4-g4002aa5, but the “conda list” showes it's 1.3.1

@njzjz do you have any idea of the inconsistency?

Because we made the package before git tag.

I see. we should firstly release then make the package.

amcadmus commented 3 years ago

@wanghaopku Please try v1.3.2 and tell us if the new release fixes the reported bug https://github.com/deepmodeling/deepmd-kit/releases/tag/v1.3.2

wanghaopku commented 3 years ago

i try the V1.3.2 version, now the gpu result is correct as well as the cpu version！Thanks a lot！