From 34785af4a6a04ab092b893dc2f8eeaa55a207b19 Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 22 Jan 2016 23:35:38 +0000
Subject: [PATCH] Fixing Kokkos bugs
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14472 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/KOKKOS/pair_kokkos.h | 28 ++++++++++++++--------------
src/KOKKOS/pair_lj_cut_kokkos.cpp | 29 ++++++++++++++++++++++++++++-
src/KOKKOS/pair_lj_cut_kokkos.h | 3 +++
3 files changed, 45 insertions(+), 15 deletions(-)
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index eb188f9c14..b880654fbf 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -246,8 +246,8 @@ struct PairComputeFunctor {
if (EFLAG) {
if (c.eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair;
- if (NEWTON_PAIR || i < c.nlocal) eatom[i] += epairhalf;
- if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) eatom[j] += epairhalf;
+ if (NEWTON_PAIR || i < c.nlocal) c.d_eatom[i] += epairhalf;
+ if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) c.d_eatom[j] += epairhalf;
}
}
@@ -298,20 +298,20 @@ struct PairComputeFunctor {
if (c.vflag_atom) {
if (NEWTON_PAIR || i < c.nlocal) {
- vatom(i,0) += 0.5*v0;
- vatom(i,1) += 0.5*v1;
- vatom(i,2) += 0.5*v2;
- vatom(i,3) += 0.5*v3;
- vatom(i,4) += 0.5*v4;
- vatom(i,5) += 0.5*v5;
+ c.d_vatom(i,0) += 0.5*v0;
+ c.d_vatom(i,1) += 0.5*v1;
+ c.d_vatom(i,2) += 0.5*v2;
+ c.d_vatom(i,3) += 0.5*v3;
+ c.d_vatom(i,4) += 0.5*v4;
+ c.d_vatom(i,5) += 0.5*v5;
}
if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) {
- vatom(j,0) += 0.5*v0;
- vatom(j,1) += 0.5*v1;
- vatom(j,2) += 0.5*v2;
- vatom(j,3) += 0.5*v3;
- vatom(j,4) += 0.5*v4;
- vatom(j,5) += 0.5*v5;
+ c.d_vatom(j,0) += 0.5*v0;
+ c.d_vatom(j,1) += 0.5*v1;
+ c.d_vatom(j,2) += 0.5*v2;
+ c.d_vatom(j,3) += 0.5*v3;
+ c.d_vatom(j,4) += 0.5*v4;
+ c.d_vatom(j,5) += 0.5*v5;
}
}
}
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 1e400c6413..3fd73350ed 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -57,8 +57,12 @@ template<class DeviceType>
PairLJCutKokkos<DeviceType>::~PairLJCutKokkos()
{
if (allocated) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
memory->sfree(cutsq);
+ eatom = NULL;
+ vatom = NULL;
cutsq = NULL;
}
}
@@ -88,6 +92,19 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
+ // reallocate per-atom arrays if necessary
+
+ if (eflag_atom) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ d_eatom = k_eatom.view<DeviceType>();
+ }
+ if (vflag_atom) {
+ memory->destroy_kokkos(k_vatom,vatom);
+ memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ d_vatom = k_vatom.view<DeviceType>();
+ }
+
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_params.template sync<DeviceType>();
@@ -112,7 +129,7 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
EV_FLOAT ev = pair_compute<PairLJCutKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
DeviceType::fence();
- if (eflag) eng_vdwl += ev.evdwl;
+ if (eflag_global) eng_vdwl += ev.evdwl;
if (vflag_global) {
virial[0] += ev.v[0];
virial[1] += ev.v[1];
@@ -123,6 +140,16 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+ if (eflag_atom) {
+ k_eatom.template modify<DeviceType>();
+ k_eatom.template sync<LMPHostType>();
+ }
+
+ if (vflag_atom) {
+ k_vatom.template modify<DeviceType>();
+ k_vatom.template sync<LMPHostType>();
+ }
}
template<class DeviceType>
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index 37046e457a..88e13ea9ad 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -77,6 +77,9 @@ class PairLJCutKokkos : public PairLJCut {
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+
+ DAT::tdual_efloat_1d k_eatom;
+ DAT::tdual_virial_array k_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
--
GitLab