From d20b32092ec129525c82488b6907ff4b4957f415 Mon Sep 17 00:00:00 2001
From: Anders Hafreager <andershaf@gmail.com>
Date: Tue, 8 Nov 2016 18:57:27 +0100
Subject: [PATCH] Building correct shortlists and removed rsq test in force
loops
---
src/KOKKOS/pair_vashishta_kokkos.cpp | 27 ++++++++-------------------
1 file changed, 8 insertions(+), 19 deletions(-)
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 3e4142bba4..73e4e04f98 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -201,6 +201,7 @@ template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNeigh, const int& ii) const {
const int i = d_ilist[ii];
+ const int itype = d_map[type[i]];
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
@@ -211,18 +212,20 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNei
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
-
+ const int jtype = d_map[type[j]];
+ const int ijparam = d_elem2param(itype,jtype,jtype);
+
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
- if (rsq < cutmax*cutmax) {
+ if (rsq < d_params[ijparam].cutsq) {
d_neighbors_short_2body(i,inside_2body) = j;
inside_2body++;
}
- if (rsq < cutmax_3body*cutmax_3body) {
+ if (rsq < d_params[ijparam].cutsq2) {
d_neighbors_short_3body(i,inside_3body) = j;
inside_3body++;
}
@@ -282,8 +285,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
const int ijparam = d_elem2param(itype,jtype,jtype);
- if (rsq >= d_params[ijparam].cutsq) continue;
-
+
twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
fxtmpi += delx*fpair;
@@ -310,8 +312,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
delr1[1] = x(j,1) - ytmp;
delr1[2] = x(j,2) - ztmp;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
- if (rsq1 >= d_params[ijparam].cutsq2) continue;
-
+
F_FLOAT fxtmpj = 0.0;
F_FLOAT fytmpj = 0.0;
F_FLOAT fztmpj = 0.0;
@@ -328,8 +329,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
delr2[2] = x(k,2) - ztmp;
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
- if (rsq2 >= d_params[ikparam].cutsq2) continue;
-
threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
@@ -408,8 +407,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
const int ijparam = d_elem2param(itype,jtype,jtype);
- if (rsq >= d_params[ijparam].cutsq) continue;
-
twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
fxtmpi += delx*fpair;
@@ -434,8 +431,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
delr1[2] = x(j,2) - ztmp;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
- if (rsq1 >= d_params[ijparam].cutsq2) continue;
-
for (int kk = jj+1; kk < jnumm1; kk++) {
int k = d_neighbors_short_3body(i,kk);
k &= NEIGHMASK;
@@ -448,8 +443,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
delr2[2] = x(k,2) - ztmp;
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
- if (rsq2 >= d_params[ikparam].cutsq2) continue;
-
threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
@@ -516,8 +509,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
delr1[2] = ztmpi - ztmpj;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
- if (rsq1 >= d_params[jiparam].cutsq2) continue;
-
const int j_jnum = d_numneigh_short_3body[j];
for (int kk = 0; kk < j_jnum; kk++) {
@@ -533,8 +524,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
delr2[2] = x(k,2) - ztmpj;
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
- if (rsq2 >= d_params[jkparam].cutsq2) continue;
-
if (vflag_atom)
threebody(d_params[jiparam],d_params[jkparam],d_params[jikparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
--
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