ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'kokkospod' of https://github.com/cesmix-mit/lammps into kokkospod

Browse Source
This commit is contained in:
exapde
2024-06-24 22:34:52 -04:00
parent e195f1759f eb7c6e47ae
commit ebbb2673f1
7 changed files with 17 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/Commands_pair.rst
View File

@ -246,7 +246,7 @@ OPT.
* :doc:`pace (k) <pair_pace>`
* :doc:`pace/extrapolation (k) <pair_pace>`
* :doc:`pedone (o) <pair_pedone>`
* :doc:`pod <pair_pod>`
* :doc:`pod (k) <pair_pod>`
* :doc:`peri/eps <pair_peri>`
* :doc:`peri/lps (o) <pair_peri>`
* :doc:`peri/pmb (o) <pair_peri>`

10
src/.gitignore vendored
View File

@ -109,6 +109,8 @@
/pair_pod.cpp
/pair_pod.h
/eapod.cpp
/eapod.h
/fitpod_command.cpp
/fitpod_command.h
/mlpod.cpp
@ -236,6 +238,14 @@
/compute_grid.h
/compute_grid_local.cpp
/compute_grid_local.h
/compute_pod_atom.cpp
/compute_pod_atom.h
/compute_pod_global.cpp
/compute_pod_global.h
/compute_pod_local.cpp
/compute_pod_local.h
/compute_podd_atom.cpp
/compute_podd_atom.h
/compute_sna_atom.cpp
/compute_sna_atom.h
/compute_snad_atom.cpp

4
src/Depend.sh
View File

@ -184,6 +184,10 @@ if (test $1 = "ML-PACE") then
depend KOKKOS
fi
if (test $1 = "ML-POD") then
depend KOKKOS
fi
if (test $1 = "ML-SNAP") then
depend ML-IAP
depend KOKKOS

2
src/KOKKOS/Install.sh
View File

@ -356,6 +356,8 @@ action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp
action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h
action pair_pace_extrapolation_kokkos.cpp pair_pace_extrapolation.cpp
action pair_pace_extrapolation_kokkos.h pair_pace_extrapolation.h
action pair_pod_kokkos.cpp pair_pod.cpp
action pair_pod_kokkos.h pair_pod.h
action pair_pace_kokkos.cpp pair_pace.cpp
action pair_pace_kokkos.h pair_pace.h
action pair_reaxff_kokkos.cpp pair_reaxff.cpp

1
src/KOKKOS/pair_pod_kokkos.cpp
View File

@ -229,7 +229,6 @@ void PairPODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
//k_cutsq.template sync<DeviceType>();
maxneigh = 0;
if (host_flag) {

3
src/KOKKOS/pair_pod_kokkos.h
View File

@ -44,7 +44,6 @@ class PairPODKokkos : public PairPOD {
void init_style() override;
double init_one(int, int) override;
//protected:
int inum, maxneigh;
int host_flag;
@ -54,8 +53,6 @@ class PairPODKokkos : public PairPOD {
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d d_ilist;
typename AT::t_int_1d d_numneigh;
// typename AT::t_int_1d_randomread d_ilist;
// typename AT::t_int_1d_randomread d_numneigh;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;

1
src/ML-POD/pair_pod.cpp
View File

@ -2228,4 +2228,3 @@ void PairPOD::savedatafordebugging()
savematrix2binfile("podei.bin", ei, ni, 1);
error->all(FLERR, "Save data and stop the run for debugging");
}