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new compiler error after open kspace and kokkos: Force has no member named 'bounds' #287

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leiwang1989 opened this issue Nov 2, 2020 · 4 comments · Fixed by #302
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@leiwang1989
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../pair_nnp.cpp: In member function ‘virtual void LAMMPS_NS::PairNNP::coeff(int, char**)’:
../pair_nnp.cpp:819:12: error: ‘class LAMMPS_NS::Force’ has no member named ‘bounds’
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
^
../pair_nnp.cpp:820:12: error: ‘class LAMMPS_NS::Force’ has no member named ‘bounds’
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

@njzjz njzjz added the bug label Nov 2, 2020
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njzjz commented Nov 2, 2020

We have noticed that the latest LAMMPS changed some APIs. We are investigating this issue.
Please downgrade LAMMPS to 3Mar2020.

@leiwang1989
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I see, thanks.

@leiwang1989
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Previous Lammps works. I never used DP potential before, but it seems very slow compared to EAM? openmp seems work but not MPI.

@njzjz njzjz linked a pull request Nov 29, 2020 that will close this issue
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njzjz commented Nov 29, 2020

Previous Lammps works. I never used DP potential before, but it seems very slow compared to EAM? openmp seems work but not MPI.

For training, only openmp works; for MD simulations, both MPI and openmp are avaiable.

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