new SNAP potential for W
1cd4c48cccdb
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Authored by Steve Plimpton <sjplimp@sandia.gov> on Feb 21 2017, 23:49.

Description

new SNAP potential for W

Details

Committed

Steve Plimpton <sjplimp@sandia.gov>

Feb 21 2017, 23:49

Pushed

junge

Oct 19 2017, 09:53

Parents

rLAMMPScb982f2f28ab: sync 13Feb17 patch back to GH

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Steve Plimpton <sjplimp@sandia.gov> committed rLAMMPS1cd4c48cccdb: new SNAP potential for W (authored by Steve Plimpton <sjplimp@sandia.gov>).Feb 21 2017, 23:49

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				Path
	M			doc/src/compute_rdf.txt
	A			examples/snap/He_He_JW2013.table
	A			examples/snap/W.SNAP_HePair.pot
	A			examples/snap/W_2940_2017_2.pot.snap
	A			examples/snap/W_2940_2017_2.snapcoeff
	A			examples/snap/W_2940_2017_2.snapparam
	A			examples/snap/W_He_JW2013.table
	P			examples/snap/in.snap Deleted after being copied to multiple locations: examples/snap/in.snap.Ta06A examples/snap/in.snap.W.2940 examples/snap/in.snap.hybrid.WSNAP.HePair
	P			examples/snap/in.snap.Ta06A Copied from examples/snap/in.snap
	P			examples/snap/in.snap.W.2940 Copied from examples/snap/in.snap
	V			examples/snap/{in.snap.hybrid.WSNAP.HePair ← in.snap}
	A			examples/snap/log.21Feb17.snap.W.2940.g++.1
	A			examples/snap/log.21Feb17.snap.W.2940.g++.4
	A			examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.1
	A			examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.4
	V			examples/snap/{log.5Oct16.snap.Ta06A.g++.1 ← log.5Oct16.snap.g++.1}
	V			examples/snap/{log.5Oct16.snap.Ta06A.g++.4 ← log.5Oct16.snap.g++.4}
	V			examples/snap/{log.5Oct16.snap.g++.1 → log.5Oct16.snap.Ta06A.g++.1}
	V			examples/snap/{log.5Oct16.snap.g++.4 → log.5Oct16.snap.Ta06A.g++.4}
	A			potentials/He_He_JW2013.table
	A			potentials/W.SNAP_HePair.pot
	A			potentials/W_2940_2017_2.pot.snap
	A			potentials/W_2940_2017_2.snapcoeff
	A			potentials/W_2940_2017_2.snapparam
	A			potentials/W_He_JW2013.table
	M			src/COMPRESS/README
	M			src/GRANULAR/pair_gran_hertz_history.cpp
	M			src/GRANULAR/pair_gran_hooke_history.cpp
	M			src/KOKKOS/fix_qeq_reax_kokkos.cpp
	M			src/KOKKOS/pair_vashishta_kokkos.cpp
	M			src/KSPACE/pair_buck_long_coul_long.cpp
	M			src/KSPACE/pair_lj_charmm_coul_long.cpp
	M			src/KSPACE/pair_lj_cut_coul_long.cpp
	M			src/KSPACE/pair_lj_long_coul_long.cpp
	M			src/MAKE/OPTIONS/Makefile.kokkos_phi
	M			src/MAKE/OPTIONS/Makefile.omp
	M			src/MC/fix_gcmc.cpp
	M			src/MEAM/pair_meam.cpp
	M			src/USER-DPD/npair_halffull_newton_ssa.h
	M			src/USER-MGPT/pair_mgpt.cpp
	M			src/USER-MISC/pair_meam_spline.cpp
	M			src/USER-MISC/pair_meam_sw_spline.cpp
	M			src/USER-OMP/fix_shear_history_omp.cpp
	M			src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
	M			src/USER-OMP/npair_half_size_bin_newton_omp.cpp
	M			src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
	M			src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
	M			src/USER-OMP/npair_halffull_newtoff_omp.h
	M			src/USER-OMP/npair_halffull_newton_omp.h
	M			src/USER-OMP/npair_skip_omp.h
	M			src/USER-OMP/pair_gran_hertz_history_omp.cpp
	M			src/USER-OMP/pair_gran_hooke_history_omp.cpp
	M			src/USER-SMD/pair_smd_hertz.cpp
	M			src/USER-SMD/pair_smd_tlsph.cpp
	M			src/USER-SMD/pair_smd_triangulated_surface.cpp
	M			src/USER-SMD/pair_smd_ulsph.cpp
	M			src/compute_contact_atom.cpp
	M			src/compute_rdf.cpp
	M			src/compute_rdf.h
	M			src/finish.cpp
	M			src/fix_shear_history.cpp
	M			src/imbalance_neigh.cpp
	M			src/nbin.cpp
	M			src/nbin.h
	M			src/neigh_list.cpp
	M			src/neigh_list.h
	M			src/neigh_request.cpp
	M			src/neigh_request.h
	M			src/neighbor.cpp
	M			src/neighbor.h
	M			src/npair.cpp
	M			src/npair.h
	P			src/npair_full_bin.h Copied to multiple locations: src/npair_full_bin_atomonly.h src/npair_half_bin_atomonly_newton.h
	P			src/npair_full_bin_atomonly.cpp Copied from src/npair_skip.cpp
	P			src/npair_full_bin_atomonly.h Copied from src/npair_full_bin.h
	A			src/npair_half_bin_atomonly_newton.cpp
	P			src/npair_half_bin_atomonly_newton.h Copied from src/npair_full_bin.h
	M			src/npair_half_bin_newton.h
	M			src/npair_half_size_bin_newtoff.cpp
	M			src/npair_half_size_bin_newton.cpp
	M			src/npair_half_size_bin_newton_tri.cpp
	M			src/npair_half_size_nsq_newtoff.cpp
	M			src/npair_half_size_nsq_newton.cpp
	M			src/npair_halffull_newtoff.h
	M			src/npair_halffull_newton.h
	P			src/npair_skip.cpp Copied to src/npair_full_bin_atomonly.cpp
	M			src/npair_skip.h
	M			src/npair_skip_size.cpp
	M			src/npair_skip_size_off2on.cpp
	M			src/npair_skip_size_off2on_oneside.cpp
	M			src/nstencil.cpp
	M			src/nstencil.h
	M			src/pair.h
	M			src/pair_coul_streitz.cpp
	M			src/pair_hybrid.cpp
	M			src/pair_hybrid.h
	M			src/pair_hybrid_overlay.cpp
	M			src/pair_hybrid_overlay.h
	M			src/pair_lj96_cut.cpp
	M			src/pair_lj_cut.cpp
	M			src/pair_mie_cut.cpp