Errors with Install openmm_deepmd_plugin

[mdionic]

Dear all,
Hi, I want to install the dp plugin for OpenMM for its better supports GPUs. And I follow the instructions according to the link (https://github.com/JingHuangLab/openmm_deepmd_plugin). Everything went well until the command "make test“ in the 6th step. The erros are:
"
Start 1: TestSerializeDeepmdForce
1/5 Test #1: TestSerializeDeepmdForce .........***Failed 0.51 sec
Start 2: TestDeepmdPlugin4Reference
2/5 Test #2: TestDeepmdPlugin4Reference .......***Failed 0.44 sec
Start 3: TestDeepmdPlugin4CUDASingle
3/5 Test #3: TestDeepmdPlugin4CUDASingle ......***Failed 0.50 sec
Start 4: TestDeepmdPlugin4CUDAMixed
4/5 Test #4: TestDeepmdPlugin4CUDAMixed .......***Failed 0.50 sec
Start 5: TestDeepmdPlugin4CUDADouble
5/5 Test #5: TestDeepmdPlugin4CUDADouble ......***Failed 0.50 sec
0% tests passed, 5 tests failed out of 5
Total Test time (real) = 2.46 sec
The following tests FAILED:
1 - TestSerializeDeepmdForce (Failed)
2 - TestDeepmdPlugin4Reference (Failed)
3 - TestDeepmdPlugin4CUDASingle (Failed)
4 - TestDeepmdPlugin4CUDAMixed (Failed)
5 - TestDeepmdPlugin4CUDADouble (Failed)
Errors while running CTest
make: *** [test] Error 8"
And output of the command ./TestDeepmdPlugin4CUDA is:
"I tensorflow/core/util/port.cc:110] oneDNN custom operations are on. You may see slightly different numerical results due to floating-point round-off errors from different computation orders. To turn them off, set the environment variable TF_ENABLE_ONEDNN_OPTS=0.
DeePMD-kit: Successfully load libcudart.so
OpenMMException: Graph file not found: ../tests/frozen_model/water.pb"

The OpenMM version is 8.0, I also tested python with many versions (including 3.11,3.10,3.8), but it did not work.
Could anyone give me some suggestions?

[njzjz]

DeePMD-kit: Successfully load libcudart.so OpenMMException: Graph file not found: ../tests/frozen_model/water.pb"

It seems to me that the model file does not exist or is not put into the correct directory. CC @dingye18

[dingye18]

Sorry, it's my fault. I did delete the tests directory several days ago. Currently, water.pb file is placed in python/OpenMMDeepmdPlugin/data/water.pb. I have update the path to water.pb in these test files in the latest PR. Can you try again with the latest code in OpenMM Deepmd Plugin?

[mdionic]

Thank you for the reply. But some new errors occurs.
" Start 1: TestSerializeDeepmdForce
1/5 Test #1: TestSerializeDeepmdForce .........Failed 0.49 sec
Start 2: TestDeepmdPlugin4Reference
2/5 Test #2: TestDeepmdPlugin4Reference .......Failed 0.44 sec
Start 3: TestDeepmdPlugin4CUDASingle
3/5 Test #3: TestDeepmdPlugin4CUDASingle ......Child abortedException: 0.97 sec
Start 4: TestDeepmdPlugin4CUDAMixed
4/5 Test #4: TestDeepmdPlugin4CUDAMixed .......Child abortedException: 0.61 sec
Start 5: TestDeepmdPlugin4CUDADouble
5/5 Test #5: TestDeepmdPlugin4CUDADouble ......Child aborted***Exception: 0.53 sec
0% tests passed, 5 tests failed out of 5
Total Test time (real) = 3.08 sec
The following tests FAILED:
1 - TestSerializeDeepmdForce (Failed)
2 - TestDeepmdPlugin4Reference (Failed)
3 - TestDeepmdPlugin4CUDASingle (Child aborted)
4 - TestDeepmdPlugin4CUDAMixed (Child aborted)
5 - TestDeepmdPlugin4CUDADouble (Child aborted)
Errors while running CTest
make: *** [test] Error 8"
and the output for the command ./TestDeepmdPlugin4CUDA is,
"DeePMD-kit: Successfully load libcudart.so
DATA_LOSS: Can't parse ../python/OpenMMDeepmdPlugin/data/water.pb as binary proto
terminate called after throwing an instance of 'deepmd::hpp::deepmd_exception'
what(): DeePMD-kit C API Error: DeePMD-kit Error: TensorFlow Error: DATA_LOSS: Can't parse ../python/OpenMMDeepmdPlugin/data/water.pb as binary proto
Aborted (core dumped)"
What are the pre-requirements before the installation? I also want to know if the current version for the python(3.8), OpenMM(8.0) is OK? Do I need to install the TensorFlow before the installation? If so, what is the suitable version ?

Thank you in advance!

[dingye18]

The current version is ok (both python and OpenMM, I did test on them before). TensorFlow is not needed when you using this plugin for simulation. Library of TensorFlow is already installed in libdeepmd_c.

[dingye18]

Since the water.pb file is stored in git repo by git lfs. The file water.pb need to pull by git lfs pull in this repo. To use the git lfs command, you need to install git-lfs through this link first. After installation , try to run git lfs pull in the plugin repo directory. And run make test again.

Sorry that I didn’t realize this problem before. I will update the readme later.