Cuda/Pytorch/Installation Issues

[Cweb118]

Hello! So I have been struggling with a strange issue that I hope you or someone would be able to help me with. Let me start by providing some information:

• OS: Ubuntu 20.04.4
• GPU: NVIDIA RTX A6000
• NVIDIA-SMI/Driver Version: 470.129.06
• CUDA Version: 11.4

So I am not sure if this is a problem with how I am attempting to install openfold, or if something else is going on. Essentially after cloning the repo the first thing I would do is run scripts/install_third_party_dependencies.sh. This would then create an environment called openfold_venv, however this environment does not seem to withhold many of the required packages (i.e. torch is absent). Following this with scripts/activate_environment.sh seems to fail. I have tried alternatively used conda env create -f environment.yml, which sets up an environment in a different location. Either way, after setting up the environment I end up with one of the following issues, either during python setup.py install or during inference:

• "The detected CUDA version (10.1) mismatches the version that was used to compile PyTorch (11.2). Please make sure to use the same CUDA versions." (despite torch.version.cuda returning 11.3)
• "runtimeerror: Cuda error: no kernal image is available for execution on the device"

These are run into on clean installs with no conda or cudatoolkits installed anywhere else on the machine, so it is rather puzzling. As I said I am not sure if this is due to performing the install sequence incorrectly but I have tried several different solutions and they all seem to circle back to one of these errors.

I apologize as I know this is rather vague, but if you can offer any sort of guidance it would be greatly appreciated!

[gahdritz]

Try uninstalling PyTorch from your conda environment and then manually reinstall it using the instructions on the website here: https://pytorch.org/get-started/locally/. LMK if that helps.

[Cweb118]

Ok so I got a fresh install set up and tried to use the pytorch installation for Cuda 11.3. I received the following error:

`(openfold_venv) cweber@Geiger:~/Desktop/openfold$ python3 setup.py install

running install

/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/install.py:37: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools.
  setuptools.SetuptoolsDeprecationWarning,

/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools

/command/easy_install.py:159: EasyInstallDeprecationWarning: easy_install command is deprecated. 

Use build and pip and other standards-based tools.
  EasyInstallDeprecationWarning,

running bdist_egg

running egg_info

writing openfold.egg-info/PKG-INFO

writing dependency_links to openfold.egg-info/dependency_links.txt

writing top-level names to openfold.egg-info/top_level.txt

reading manifest file 'openfold.egg-info/SOURCES.txt'

adding license file 'LICENSE'

writing manifest file 'openfold.egg-info/SOURCES.txt'

installing library code to build/bdist.linux-x86_64/egg

running install_lib

running build_py

running build_ext

Traceback (most recent call last):

  File "setup.py", line 95, in <module>
    'Programming Language :: Python :: 3.7,' 

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/__init__.py", line 153, in setup
    return distutils.core.setup(**attrs)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/core.py", line 148, in setup
    dist.run_commands()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/dist.py", line 966, in run_commands
    self.run_command(cmd)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/dist.py", line 985, in run_command
    cmd_obj.run()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/install.py", line 74, in run
    self.do_egg_install()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/install.py", line 116, in do_egg_install
    self.run_command('bdist_egg')

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/cmd.py", line 313, in run_command
    self.distribution.run_command(command)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/dist.py", line 985, in run_command
    cmd_obj.run()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/bdist_egg.py", line 164, in run
    cmd = self.call_command('install_lib', warn_dir=0)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/bdist_egg.py", line 150, in call_command
    self.run_command(cmdname)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/cmd.py", line 313, in run_command
    self.distribution.run_command(command)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/dist.py", line 985, in run_command
    cmd_obj.run()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/install_lib.py", line 11, in run
    self.build()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/command/install_lib.py", line 107, in build
    self.run_command('build_ext')

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/cmd.py", line 313, in run_command
    self.distribution.run_command(command)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/dist.py", line 985, in run_command
    cmd_obj.run()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/setuptools/command/build_ext.py", line 79, in run
    _build_ext.run(self)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/distutils/command/build_ext.py", line 340, in run
    self.build_extensions()

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/torch/utils/cpp_extension.py", line 434, in build_extensions
    self._check_cuda_version(compiler_name, compiler_version)

  File "/home/cweber/Desktop/openfold/lib/conda/envs/openfold_venv/lib/python3.7/site-packages/torch/utils/cpp_extension.py", line 812, in _check_cuda_version
    raise RuntimeError(CUDA_MISMATCH_MESSAGE.format(cuda_str_version, torch.version.cuda))

RuntimeError: 
The detected CUDA version (10.1) mismatches the version that was used to compile
PyTorch (11.3). Please make sure to use the same CUDA versions.`

[gahdritz]

Are you sure that your CUDA version isn't actually 10.1?

[Cweb118]

Unfortunately, yes. Running torch.version.cuda returns 11.3 and there is no evidence of 10.1 on this machine.

[gahdritz]

Not even in your virtual environment anywhere? The error message does confirm that it knows that your torch CUDA is 11.3.

[bing-song]

I saw the same problem, namely, ""runtimeerror: Cuda error: no kernal image is available for execution on the device" when I run run_pretrained_openfold.py.

I am using Azure GPU and follows installation (Linux). No code has been changed.

[Cweb118]

Not even in your virtual environment anywhere? The error message does confirm that it knows that your torch CUDA is 11.3.

Not that I can see anywhere. After purging the machine of all conda stuff to try and avoid this conflict, the only things I have done are run the install_third_party_dependencies.sh and the torch command you shared. Searching through the packages in the lib does not return any results for versions of cudatoolkit other than for 11.3

[lzhangUT]

Any solution to this issue @gahdritz I have been running into the same issue, and tried to install the CUDA and the whole thing. Following the instructions in the github, I was able to run precomputed_alignments_mmseqs.py, and got the alignments as expected. then I tried to run run_pretrained_openfold.py, my script and the error is like this: it seems like starting to run model interference, but then ran into this cuda python issue. I also tried to conda install pytorch again, stil the same issue. and I checked my cuda: and pytorch, it seems like they are fine.

I am stuck here completely for my projects, any help will be appreciated.

[gahdritz]

Could you send the output of pip freeze?

Next, could you try downgrading to torch 1.10.1 and re-running python3 setup.py install? We recently upgraded to torch 1.12.0, so that might be the cause (granted, I can't reproduce this even with torch.1.12.0).

[bing-song]

Since this problem is very common to many people, I would like to give my detailed investigation and hopefully it will help to fix the problem soon.

I tested on two GPUs (Tesla K80 and Tesla M60) on with Microsoft Azure Machine Learning Studio. I observed the same problem on both GPUs. Here is the GPU info.

I tested both main and v1.0.0 branch. The issues are different. However, both issues have been reported on this thread and on #161. On v1.0.0, I observed something similar to # 161. On main, I observed what people reported here.

I tested with and without Docker container. The results are the same.

Here is Python and PyTorch information.

For v1.0.0

For main

The command line input with docker containers are

The error message for main is

There is no error message for v1.0.0 since both relax and no-relax pdb file has been produced. However, the pdb file is garbage as shown in the following image.

@gahdritz Let me know if you need more information and how can I help to fix this problem.

[gahdritz]

Interesting---this seems to be the first time this is happening on non-Pascal GPUs.

I still can't reproduce this @bing-song, so I'll need some extra help here, if you don't mind. in openfold/utils/kernel/attention_core.py, on the newest version of OF, would you mind printing both attention_logits.device and v.device right before line 53 where it crashes?

Thanks btw for putting this all together!

[bing-song]

@gahdritz Here is the prints that I added around line 53 for main branch

Here is the output (Not sure why END is not printed). The device cuda:0 is the correct one.

[gahdritz]

What happens if you put torch.cuda.synchronize() right before that matmul, below the custom kernel call?

So strange that the kernel executes multiple times without crashing...

[bing-song]

It is the same. Here is the code that includes more prints. I added prints on the matmul on line 38 also. That is fine.

[bing-song]

@gahdritz Here is the fasta file for this test.

7s0c_A_unpacked_A TNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVI RGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEI YQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFE

If you have a fasta file that you want me to try on my machine, let me know.

[gahdritz]

I don't think this has to do with any particular input sequence, since I can't reproduce this on my machine. One last thing, if you don't mind: could you try running it with that CUDA flag (CUDA_LAUNCH_BLOCKING) mentioned in the error message set to 1?

[bing-song]

After set CUDO_LAUCH_BLOCKING=1, I did not see more debug info in the output.

Here is the output.

[bing-song]

@gahdritz I am thinking about to open a ssh for my Azure GPU server for you to debug. Do you think this will help?

[gahdritz]

Yeah that would be great actually.

[bing-song]

@gahdritz Can you let me know how to give you the ssh login info?

[gahdritz]

Send it to my Gmail, which is just my GitHub username.

[gahdritz]

I think I resolved this in 6c89015. @lzhangUT, @bing-song, @epenning could you verify that the inference script works on your systems now?

[bing-song]

@gahdritz Just tried. I checked out the openfold main branch and rebuild docker container and run the inference with the precomputed MSA alignment data. I have exact the same error.

[gahdritz]

Could you try without docker?

[bing-song]

@gahdritz , it is working well without docker. The predicted structure is good compared with the electron microscopy.

[gahdritz]

Excellent. I've since pushed a fix that should work for Docker. Could you give it a try? If that still doesn't work, could you change compute_capability, _ to compute_capability, error on line 55 of setup.py and print error?

[bing-song]

Tried docker. It still does not work. The same error message.

If change line 55 as

The setup cannot go through. Here is the error output.

[gahdritz]

You did the edit slightly wrong---you should replace compute_capability, _ with compute_capability, error and then print error, not replace it with compute_capability.

[bing-song]

not sure what you mean. Do you want the code like this?

[gahdritz]

Yes exactly.