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Update to KK tersoff styles for consistent nofdotr

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Inspired by f82096c46c
This commit is contained in:
Richard Berger
2022-01-27 14:36:38 -05:00
parent e0cde6270e
commit 735d6926a1
3 changed files with 54 additions and 33 deletions
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29
src/KOKKOS/pair_tersoff_kokkos.cpp
View File

@ -171,7 +171,7 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
if (vflag_either) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
@ -271,7 +271,7 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
if (vflag_either) {
if (need_dup)
Kokkos::Experimental::contribute(d_vatom, dup_vatom);
k_vatom.template modify<DeviceType>();
@ -480,7 +480,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeHalf<NEIGHFL
a_f(k,1) += fk[1];
a_f(k,2) += fk[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrij[3], delrik[3];
delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@ -639,7 +639,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeFullA<NEIGHF
f_y += fi[1];
f_z += fi[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrij[3], delrik[3];
delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@ -764,7 +764,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeFullB<NEIGHF
f_y += fj[1];
f_z += fj[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrji[3], delrjk[3];
delrji[0] = -delx1; delrji[1] = -dely1; delrji[2] = -delz1;
delrjk[0] = -delx2; delrjk[1] = -dely2; delrjk[2] = -delz2;
@ -1216,12 +1216,12 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
F_FLOAT v[6];
v[0] = THIRD * (drij[0]*fj[0] + drik[0]*fk[0]);
v[1] = THIRD * (drij[1]*fj[1] + drik[1]*fk[1]);
v[2] = THIRD * (drij[2]*fj[2] + drik[2]*fk[2]);
v[3] = THIRD * (drij[0]*fj[1] + drik[0]*fk[1]);
v[4] = THIRD * (drij[0]*fj[2] + drik[0]*fk[2]);
v[5] = THIRD * (drij[1]*fj[2] + drik[1]*fk[2]);
v[0] = (drij[0]*fj[0] + drik[0]*fk[0]);
v[1] = (drij[1]*fj[1] + drik[1]*fk[1]);
v[2] = (drij[2]*fj[2] + drik[2]*fk[2]);
v[3] = (drij[0]*fj[1] + drik[0]*fk[1]);
v[4] = (drij[0]*fj[2] + drik[0]*fk[2]);
v[5] = (drij[1]*fj[2] + drik[1]*fk[2]);
if (vflag_global) {
ev.v[0] += v[0];
@ -1233,6 +1233,13 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
}
if (vflag_atom) {
v[0] *= THIRD;
v[1] *= THIRD;
v[2] *= THIRD;
v[3] *= THIRD;
v[4] *= THIRD;
v[5] *= THIRD;
a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
if (NEIGHFLAG != FULL) {

29
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

@ -171,7 +171,7 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
if (vflag_either) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
@ -271,7 +271,7 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
if (vflag_either) {
if (need_dup)
Kokkos::Experimental::contribute(d_vatom, dup_vatom);
k_vatom.template modify<DeviceType>();
@ -480,7 +480,7 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODComputeHalf<N
a_f(k,1) += fk[1];
a_f(k,2) += fk[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrij[3], delrik[3];
delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@ -639,7 +639,7 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODComputeFullA<
f_y += fi[1];
f_z += fi[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrij[3], delrik[3];
delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@ -764,7 +764,7 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODComputeFullB<
f_y += fj[1];
f_z += fj[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrji[3], delrjk[3];
delrji[0] = -delx1; delrji[1] = -dely1; delrji[2] = -delz1;
delrjk[0] = -delx2; delrjk[1] = -dely2; delrjk[2] = -delz2;
@ -1219,12 +1219,12 @@ void PairTersoffMODKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
F_FLOAT v[6];
v[0] = THIRD * (drij[0]*fj[0] + drik[0]*fk[0]);
v[1] = THIRD * (drij[1]*fj[1] + drik[1]*fk[1]);
v[2] = THIRD * (drij[2]*fj[2] + drik[2]*fk[2]);
v[3] = THIRD * (drij[0]*fj[1] + drik[0]*fk[1]);
v[4] = THIRD * (drij[0]*fj[2] + drik[0]*fk[2]);
v[5] = THIRD * (drij[1]*fj[2] + drik[1]*fk[2]);
v[0] = (drij[0]*fj[0] + drik[0]*fk[0]);
v[1] = (drij[1]*fj[1] + drik[1]*fk[1]);
v[2] = (drij[2]*fj[2] + drik[2]*fk[2]);
v[3] = (drij[0]*fj[1] + drik[0]*fk[1]);
v[4] = (drij[0]*fj[2] + drik[0]*fk[2]);
v[5] = (drij[1]*fj[2] + drik[1]*fk[2]);
if (vflag_global) {
ev.v[0] += v[0];
@ -1236,6 +1236,13 @@ void PairTersoffMODKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
}
if (vflag_atom) {
v[0] *= THIRD;
v[1] *= THIRD;
v[2] *= THIRD;
v[3] *= THIRD;
v[4] *= THIRD;
v[5] *= THIRD;
a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
if (NEIGHFLAG != FULL) {

29
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
View File

@ -187,7 +187,7 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
if (vflag_either) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
@ -287,7 +287,7 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
if (vflag_either) {
if (need_dup)
Kokkos::Experimental::contribute(d_vatom, dup_vatom);
k_vatom.template modify<DeviceType>();
@ -526,7 +526,7 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeHalf<N
a_f(k,1) += fk[1];
a_f(k,2) += fk[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrij[3], delrik[3];
delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@ -715,7 +715,7 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeFullA<
f_y += fi[1];
f_z += fi[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrij[3], delrik[3];
delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@ -840,7 +840,7 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeFullB<
f_y += fj[1];
f_z += fj[2];
if (vflag_atom) {
if (vflag_either) {
F_FLOAT delrji[3], delrjk[3];
delrji[0] = -delx1; delrji[1] = -dely1; delrji[2] = -delz1;
delrjk[0] = -delx2; delrjk[1] = -dely2; delrjk[2] = -delz2;
@ -1315,12 +1315,12 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
F_FLOAT v[6];
v[0] = THIRD * (drij[0]*fj[0] + drik[0]*fk[0]);
v[1] = THIRD * (drij[1]*fj[1] + drik[1]*fk[1]);
v[2] = THIRD * (drij[2]*fj[2] + drik[2]*fk[2]);
v[3] = THIRD * (drij[0]*fj[1] + drik[0]*fk[1]);
v[4] = THIRD * (drij[0]*fj[2] + drik[0]*fk[2]);
v[5] = THIRD * (drij[1]*fj[2] + drik[1]*fk[2]);
v[0] = (drij[0]*fj[0] + drik[0]*fk[0]);
v[1] = (drij[1]*fj[1] + drik[1]*fk[1]);
v[2] = (drij[2]*fj[2] + drik[2]*fk[2]);
v[3] = (drij[0]*fj[1] + drik[0]*fk[1]);
v[4] = (drij[0]*fj[2] + drik[0]*fk[2]);
v[5] = (drij[1]*fj[2] + drik[1]*fk[2]);
if (vflag_global) {
ev.v[0] += v[0];
@ -1332,6 +1332,13 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
}
if (vflag_atom) {
v[0] *= THIRD;
v[1] *= THIRD;
v[2] *= THIRD;
v[3] *= THIRD;
v[4] *= THIRD;
v[5] *= THIRD;
a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
if (NEIGHFLAG != FULL) {