Justin Smith

Hi, You are correct, the binaries we have built will only work with CUDA9.0. The next release of the binaries will include upgrades to the latest CUDA (this should be...

Alex, A quick update, We now have a CUDA 9.2 version in the branch 'test_branch'. We have a few people running tests on this branch to ensure a smooth transition...

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...

Hi Xin, We are preparing to release a LAMMPS interface for the NeuroChem binaries (https://github.com/isayev/ASE_ANI). Expect to see it in a month or two.

We computed the energies using Gaussian 09. If you are using a different package there is a very good chance your total energies will be different. This is a fact...