brucefan1983 / nep_cpu Goto Github PK

People tested that the DFT-D3 part is equivalent to that from ASE (if using the same cutoff and damping), so I think there is no need to have DFT-D3 in NEP_CPU, as it requires using a very large neighbor list (we used a fixed neighbor list size) that can cause memory problem for some calculations. @elindgren do you agree if I remove it?

I would like to be able to access gradients of descriptors w.r.t. atomic coordinates for some prototype work I am doing with Calorine. Would it be possible to write a function for this in NEP_CPU, @brucefan1983? From what I can tell, the gradients are currently baked directly into the force expressions which makes it hard for me to see which bits would go where.

Is it possible to enable OpenMP parallel computing in NEP_CPU? This may speed up the computation in some use cases. Thanks in advance!

Will do this at some poiont.

Dear Bruce
I copied the USER-NEP dir into lammps src. But when I tried "cmake -D PKG_USER-NEP=yes ." it does not add it the list of packages to be installed along with the following warning:
Manually-specified variables were not used by the project:
PKG_USER-NEP
So I added USER-NEP to the list of standard packages in lammps_root/cmake/CMakeList.txt.
Maybe it helps others.

I'm not sure whether I'm misunderstanding the physics or NEP, but I get very different results when I exclude a frozen group of atoms using neigh_modify exclude group SOLID SOLID where SOLID refers to a group of atoms that is not time-integrated and have had their forces set to 0.0 0.0 0.0

Is it expected that NEP works with excluding groups of atoms?

@brucefan1983 Would it be possible to revert back to using std::cout for logging/prints instead of printf? Capturing the output from nep.cpp becomes difficult if it is written with printf, as it does not write to the same output stream as std::cout.

Here is an example of the difference between the two:

Old:

std::cout << "Use the NEP2 potential with " << paramb.num_types << " atom type(s).\n";

New:

printf("Use the NEP2 potential with %d atom type.\n", paramb.num_types);

../pair_NEP.cpp: In member function ‘virtual void LAMMPS_NS::PairNEP::init_style()’:
../pair_NEP.cpp:88:33: error: ‘int LAMMPS_NS::NeighRequest::half’ is protected within this context
88 | neighbor->requests[irequest]->half = 0;
| ^~~~
In file included from ../pair_NEP.cpp:24:
../neigh_request.h:55:7: note: declared protected here
55 | int half; // half neigh list (set by default)
| ^~~~
../pair_NEP.cpp:89:33: error: ‘int LAMMPS_NS::NeighRequest::full’ is protected within this context
89 | neighbor->requests[irequest]->full = 1;
| ^~~~
In file included from ../pair_NEP.cpp:24:
../neigh_request.h:56:7: note: declared protected here
56 | int full; // full neigh list
| ^~~~