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About D3 patch #151
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I solved this issue! |
Sorry for the late delay and inconvenience. If you have a time, could you share the cause? If it was related to lack of documentation, I want to fix it for other users. |
By the way, I found this error. I used cmake ../cmake -D PKG_MC=ON -D PKG_MOLECULE=ON -D BUILD_GPU=ON -D GPU_API=cuda -D GPU_ARCH=sm_70 -D CMAKE_C_COMPILER=$(which gcc) -D CMAKE_CXX_COMPILER=$(which g++) -D CMAKE_CUDA_COMPILER=$(which nvcc) -D CMAKE_PREFIX_PATH="$(python -c 'import torch; print(torch.utils.cmake_prefix_path)')" "src/pair_d3.cu(1081): error: no instance of overloaded function "atomicAdd" matches the argument list Please help to solve this problem. |
This error typically occurs when compiling for CUDA devices with a compute capability below 6.0. Although I don’t have direct experience using the BUILD_GPU option when building LAMMPS, there should ordinarily be no issues when targeting the sm_70 architecture. However, when compiling with SevenNet, the architecture settings might be overridden by Torch, so it’s important to check whether a lower architecture, such as below sm_60, has been selected. If a lower architecture has been selected, you should ensure that architectures below sm_60 are excluded (this is the default behavior for |
I tried applying the D3 patch.
######################
(sevn)(My name)@WS-GPU:~$ sevenn_patch_lammps ./lammps_sevenn --d3
Patching LAMMPS with the following settings:
Seems like the given LAMMPS is already patched.
Try again after removing src/pair_e3gnn.cpp to force the patch
Example build commands, under LAMMPS root:
mkdir build; cd build
cmake ../cmake -DCMAKE_PREFIX_PATH=/home/(My name)/anaconda3/envs/sevn/lib/python3.9/site-packages/torch/share/cmake
make -j 4
######################
It seems like the patch was successful.
However, in my src directory, there are no D3 patch files (such as pair_d3.cpp).
So, I removed pair_e3gnn.cpp to force the patch.
######################
(sevn) (My name)@WS-GPU:~$ sevenn_patch_lammps ./lammps_sevenn --d3
Patching LAMMPS with the following settings:
This system's OpenMPI is not 'CUDA aware', parallel performance is not optimal
Changes made:
Example build commands, under LAMMPS root
mkdir build; cd build
cmake ../cmake -DCMAKE_PREFIX_PATH=/home/(My name)/anaconda3/envs/sevn/lib/python3.9/site-packages/torch/share/cmake
make -j 4
######################
But the problem is not solved.
Without D3, everything seems to work fine.
What should i do?
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