ML-MACE-RBMD

[randbatch-md]

[zkhxsz]

The adaptation of MACE on c++ is completed initially.

[zkhxsz]

MACE was connected to RBMD, but its correctness has not been verified yet.

[zkhxsz]

Mace model path and virial flag(true or false) can be entering,For each cycle, it should renew box, positions, edges_index, then forward output forces.

[zkhxsz]

[zkhxsz]

In second step, there is a slight error in the force, should check edge_index

[zkhxsz]

After data to float, positions had error and it caused the occurrence of force errors.

[zkhxsz]

[zkhxsz]

but error in force seems small and acceptable

[zkhxsz]

For 192.168.30.25, make over.

[zkhxsz]

cmake .. -DCMAKE_BUILD_TYPE=Release -DCMAKE_LINKER=/data/zkh_mace/rbmd/framework/tools/Linux/Release/jsoncpp/lib -DCMAKE_CUDA_COMPILER=/usr/local/cuda-11.8/bin/nvcc
make -j$(nproc) VERBOSE=1

[zkhxsz]

failed to open libnvrtc-builtins.so.11.8.

[zkhxsz]

For glibc2.17, pre-cxx11 libtorch can be integrated to support the calculation and operation of ML-MACE. The energy output part has not been done yet, and the model path interface has not been given in json.

[zkhxsz]

The optimization has not been completed yet, and some CUDA tools have not been installed.