Comments (6)
Dear Teruo:
Thanks for reporting that. CUDA 9 is way too old for RTX 3080. Could you please try CUDA10/Python 3.6 branch: https://github.com/isayev/ASE_ANI/tree/centos_cuda10_py36
If not, we probably need to update the code. Unfortunately, I do not have a 3 series card to test real quick.
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This has to do with what compute architecture the binary was built for, which is CUDA compute 8.6 for the GTX 3080 I think. None of the current binaries are built for this, so it cannot be fixed without recompiling the code. I will try to upload a new set of binaries soon.
from ase_ani.
Dear Prof. Isayev and Dr. Smith,
I truly appreciate your quick reply.
Firstly, I tried to use ASE_ANI on CUDA10/Python 3.6 Branch,
however, I got the same error:
% python ani_quicktest.py
ERROR: CUDA throw detected! Attempting to shut down nicely!
CUDA Error -- "invalid device symbol"
13 in location -- /home/jujuman/Gits/NeuroChem/src-aevlib/cuda_aev/cuaev_compute.cu:1939
in function -- cuaev_compute_base()Traceback (most recent call last):
File "ani_quicktest.py", line 21, in
mol.set_calculator(ANIENS(aniensloader('../ani_models/ani-1ccx_8x.info',0)))
File "/home/micro/local/ASE_ANI/lib/ase_interface.py", line 1038, in aniensloader
return ensemblemolecule(cnstfile, saefile, nnfdir, Nn, gpu)
File "/home/micro/local/ASE_ANI/lib/ase_interface.py", line 477, in init
self.ncl = [pync.molecule(cnstfile, saefile, nnfprefix + str(i+net_start_id) + '/networks/', 1, gpuid, sinet) for i in
File "/home/micro/local/ASE_ANI/lib/ase_interface.py", line 477, in
self.ncl = [pync.molecule(cnstfile, saefile, nnfprefix + str(i+net_start_id) + '/networks/', 1, gpuid, sinet) for i in
RuntimeError: unidentifiable C++ exception
Let me inform you of an overview of the PC:
Operating system: Ubuntu Desktop 18.04.5
Nvidia Driver Version: 460.32.03
CUDA toolkit version: 10.0
Python version: 3.8.5
CPU: Intel(R) Core(TM) i9-10900F CPU @ 2.80GHz
Memory: 64 GB
GPU: Nvidia Geforce RTX 3080 (10GB)
This has to do with what compute architecture the binary was built for, which is CUDA compute 8.6 for the GTX 3080 I think. None of the current binaries are built for this, so it cannot be fixed without recompiling the code. I will try to upload a new set of binaries soon.
Thank you very much for your prompt attention to this matter.
That would really help me if itβs not too much trouble for you.
If there is anything else I could do to help you then please do ask, like an operation test for the recompiled ASE_ANI.
I have bought two PCs, each of which has Geforce RTX 3080/3090.
Best regards,
from ase_ani.
Dear @TeruoHIRAKAWA, have you solved the problem you described (related to usage of RTX3080 with CUDA10)? If so, I'd be grateful if you could share the details about it since I'm having the same trouble.
Best regards!
from ase_ani.
Hello,
I'm also having the same issue. I tried to run the code with different CUDA versions such as 9.2, 10.0 and 10.2. But I was not able to solve the issue. It always throws "ERROR: CUDA throw detected! Attempting to shut down nicely!"
Do you have any suggestion for this problem?
Thanks for your help.
Best regards
from ase_ani.
Hey @MiracAydin1, this code is now legacy, as it was customarily compiled for specific CUDA and Nvidia architectures. I strongly encourage you to use TorchANI https://github.com/aiqm/torchani instead.
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Related Issues (20)
- wB97 single vs double precision? HOT 1
- Clarification on training the model HOT 2
- Cuda 9.1/9.2 support HOT 8
- Portable version? HOT 15
- Would angluar shifts from 0 to +pi be sufficient? HOT 2
- geometry optimization doesn't work HOT 1
- problem installing ASED3 HOT 4
- libAEV.so can not open HOT 2
- What is 'default_neighborlist' method in aev.py doing? HOT 3
- computing energy of a benzene crystal results in a RuntimeError HOT 7
- Example of generating the feature vector from a geometry HOT 1
- `ani_quicktest.py` example requires changes to script HOT 4
- Libraries for OpenMM-ANI HOT 2
- libAtomicNNP.so: undefined symbol HOT 1
- Periodic Boundary Conditions HOT 4
- ANI-2X
- Import Error: cannot open shared object file: No such file or directory HOT 5
- ANI-2x training data set
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