From b9a850d93f7f6ddd491065b8e3ff70fa6d01874a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:34:56 -0600 Subject: [PATCH 1/5] Add logic for GNU Make --- src/Depend.sh | 4 ++++ src/KOKKOS/Install.sh | 2 ++ 2 files changed, 6 insertions(+) diff --git a/src/Depend.sh b/src/Depend.sh index 3df1347e67..229c466cff 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -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 diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 75949c35d8..8149648f90 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -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 From 63f61a41dc70bb68169075b26576d0ebd827e33a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:20:48 -0600 Subject: [PATCH 2/5] Update .gitignore for POD --- src/.gitignore | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index b145f81159..d9bdcd1358 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -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 From d5e5630cc5702f8e77ffb243c3841896cb4936c9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:18:15 -0600 Subject: [PATCH 3/5] Comment out unused var --- src/ML-POD/pair_pod.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bbcc62ef3a..3ddda4b6d1 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -2032,7 +2032,7 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) double *d3 = &bd[Ni*nl2]; // nl3 double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 + //double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 From a88a22c36e941a409f6c5fd9965d7a114b576488 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:52:58 -0600 Subject: [PATCH 4/5] Small cleanup --- src/KOKKOS/pair_pod_kokkos.cpp | 1 - src/KOKKOS/pair_pod_kokkos.h | 3 --- 2 files changed, 4 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..c14eca6fd9 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -229,7 +229,6 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); - //k_cutsq.template sync(); maxneigh = 0; if (host_flag) { diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..136d01476b 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -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; From 667c6738556337f32915a3c90d8921abbb22efdf Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:55:28 -0600 Subject: [PATCH 5/5] Update docs --- doc/src/Commands_pair.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..4a6b6302db 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -246,7 +246,7 @@ OPT. * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` * :doc:`pedone (o) ` - * :doc:`pod ` + * :doc:`pod (k) ` * :doc:`peri/eps ` * :doc:`peri/lps (o) ` * :doc:`peri/pmb (o) `