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KOKKOS: remove silent fp32/fp64 conversions package-wide #49

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10 changes: 5 additions & 5 deletions src/KOKKOS/angle_charmm_kokkos.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -155,7 +155,7 @@ void AngleCharmmKokkos<DeviceType>::operator()(TagAngleCharmmCompute<NEWTON_BOND
const KK_FLOAT delz1 = x(i1,2) - x(i2,2);

const KK_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
const KK_FLOAT r1 = sqrt(rsq1);
const KK_FLOAT r1 = Kokkos::sqrt(rsq1);

// 2nd bond

Expand All @@ -164,7 +164,7 @@ void AngleCharmmKokkos<DeviceType>::operator()(TagAngleCharmmCompute<NEWTON_BOND
const KK_FLOAT delz2 = x(i3,2) - x(i2,2);

const KK_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
const KK_FLOAT r2 = sqrt(rsq2);
const KK_FLOAT r2 = Kokkos::sqrt(rsq2);

// Urey-Bradley bond

Expand All @@ -173,7 +173,7 @@ void AngleCharmmKokkos<DeviceType>::operator()(TagAngleCharmmCompute<NEWTON_BOND
const KK_FLOAT delzUB = x(i3,2) - x(i1,2);

const KK_FLOAT rsqUB = delxUB*delxUB + delyUB*delyUB + delzUB*delzUB;
const KK_FLOAT rUB = sqrt(rsqUB);
const KK_FLOAT rUB = Kokkos::sqrt(rsqUB);

// Urey-Bradley force & energy

Expand All @@ -194,13 +194,13 @@ void AngleCharmmKokkos<DeviceType>::operator()(TagAngleCharmmCompute<NEWTON_BOND
if (c > static_cast<KK_FLOAT>(1.0)) c = static_cast<KK_FLOAT>(1.0);
if (c < static_cast<KK_FLOAT>(-1.0)) c = static_cast<KK_FLOAT>(-1.0);

KK_FLOAT s = sqrt(static_cast<KK_FLOAT>(1.0) - c*c);
KK_FLOAT s = Kokkos::sqrt(static_cast<KK_FLOAT>(1.0) - c*c);
if (s < static_cast<KK_FLOAT>(SMALL)) s = static_cast<KK_FLOAT>(SMALL);
s = static_cast<KK_FLOAT>(1.0) / s;

// harmonic force & energy

const KK_FLOAT dtheta = acos(c) - d_theta0[type];
const KK_FLOAT dtheta = Kokkos::acos(c) - d_theta0[type];
const KK_FLOAT tk = d_k[type] * dtheta;

if (eflag) eangle += tk*dtheta;
Expand Down
196 changes: 98 additions & 98 deletions src/KOKKOS/angle_class2_kokkos.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -130,14 +130,14 @@ void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}

if (eflag_global) energy += ev.evdwl;
if (eflag_global) energy += static_cast<double>(ev.evdwl);
if (vflag_global) {
virial[0] += ev.v[0];
virial[1] += ev.v[1];
virial[2] += ev.v[2];
virial[3] += ev.v[3];
virial[4] += ev.v[4];
virial[5] += ev.v[5];
virial[0] += static_cast<double>(ev.v[0]);
virial[1] += static_cast<double>(ev.v[1]);
virial[2] += static_cast<double>(ev.v[2]);
virial[3] += static_cast<double>(ev.v[3]);
virial[4] += static_cast<double>(ev.v[4]);
virial[5] += static_cast<double>(ev.v[5]);
}

if (eflag_atom) {
Expand Down Expand Up @@ -176,7 +176,7 @@ void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND
const KK_FLOAT delz1 = x(i1,2) - x(i2,2);

const KK_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
const KK_FLOAT r1 = sqrt(rsq1);
const KK_FLOAT r1 = Kokkos::sqrt(rsq1);

// 2nd bond

Expand All @@ -185,28 +185,28 @@ void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND
const KK_FLOAT delz2 = x(i3,2) - x(i2,2);

const KK_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
const KK_FLOAT r2 = sqrt(rsq2);
const KK_FLOAT r2 = Kokkos::sqrt(rsq2);

// angle (cos and sin)

KK_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;
c /= r1*r2;

if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
if (c > static_cast<KK_FLOAT>(1.0)) c = static_cast<KK_FLOAT>(1.0);
if (c < static_cast<KK_FLOAT>(-1.0)) c = static_cast<KK_FLOAT>(-1.0);

KK_FLOAT s = sqrt(1.0 - c*c);
if (s < SMALL) s = SMALL;
s = 1.0/s;
KK_FLOAT s = Kokkos::sqrt(static_cast<KK_FLOAT>(1.0) - c*c);
if (s < static_cast<KK_FLOAT>(SMALL)) s = static_cast<KK_FLOAT>(SMALL);
s = static_cast<KK_FLOAT>(1.0)/s;

// force & energy for angle term

const KK_FLOAT dtheta = acos(c) - d_theta0[type];
const KK_FLOAT dtheta = Kokkos::acos(c) - d_theta0[type];
const KK_FLOAT dtheta2 = dtheta*dtheta;
const KK_FLOAT dtheta3 = dtheta2*dtheta;
const KK_FLOAT dtheta4 = dtheta3*dtheta;

const KK_FLOAT de_angle = 2.0*d_k2[type]*dtheta + 3.0*d_k3[type]*dtheta2 + 4.0*d_k4[type]*dtheta3;
const KK_FLOAT de_angle = static_cast<KK_FLOAT>(2.0)*d_k2[type]*dtheta + static_cast<KK_FLOAT>(3.0)*d_k3[type]*dtheta2 + static_cast<KK_FLOAT>(4.0)*d_k4[type]*dtheta3;

const KK_FLOAT a = -de_angle*s;
const KK_FLOAT a11 = a*c / rsq1;
Expand Down Expand Up @@ -286,21 +286,21 @@ void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND
// apply force to each of 3 atoms

if (NEWTON_BOND || i1 < nlocal) {
a_f(i1,0) += f1[0];
a_f(i1,1) += f1[1];
a_f(i1,2) += f1[2];
a_f(i1,0) += static_cast<KK_ACC_FLOAT>(f1[0]);
a_f(i1,1) += static_cast<KK_ACC_FLOAT>(f1[1]);
a_f(i1,2) += static_cast<KK_ACC_FLOAT>(f1[2]);
}

if (NEWTON_BOND || i2 < nlocal) {
a_f(i2,0) -= f1[0] + f3[0];
a_f(i2,1) -= f1[1] + f3[1];
a_f(i2,2) -= f1[2] + f3[2];
a_f(i2,0) -= static_cast<KK_ACC_FLOAT>(f1[0] + f3[0]);
a_f(i2,1) -= static_cast<KK_ACC_FLOAT>(f1[1] + f3[1]);
a_f(i2,2) -= static_cast<KK_ACC_FLOAT>(f1[2] + f3[2]);
}

if (NEWTON_BOND || i3 < nlocal) {
a_f(i3,0) += f3[0];
a_f(i3,1) += f3[1];
a_f(i3,2) += f3[2];
a_f(i3,0) += static_cast<KK_ACC_FLOAT>(f3[0]);
a_f(i3,1) += static_cast<KK_ACC_FLOAT>(f3[1]);
a_f(i3,2) += static_cast<KK_ACC_FLOAT>(f3[2]);
}

if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
Expand Down Expand Up @@ -373,21 +373,21 @@ void AngleClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error);

for (int i = ilo; i <= ihi; i++) {
k_k2.view_host()[i] = k2[i];
k_k3.view_host()[i] = k3[i];
k_k4.view_host()[i] = k4[i];
k_bb_k.view_host()[i] = bb_k[i];
k_bb_r1.view_host()[i] = bb_r1[i];
k_bb_r2.view_host()[i] = bb_r2[i];
k_ba_k1.view_host()[i] = ba_k1[i];
k_ba_k2.view_host()[i] = ba_k2[i];
k_ba_r1.view_host()[i] = ba_r1[i];
k_ba_r2.view_host()[i] = ba_r2[i];
k_k2.view_host()[i] = static_cast<KK_FLOAT>(k2[i]);
k_k3.view_host()[i] = static_cast<KK_FLOAT>(k3[i]);
k_k4.view_host()[i] = static_cast<KK_FLOAT>(k4[i]);
k_bb_k.view_host()[i] = static_cast<KK_FLOAT>(bb_k[i]);
k_bb_r1.view_host()[i] = static_cast<KK_FLOAT>(bb_r1[i]);
k_bb_r2.view_host()[i] = static_cast<KK_FLOAT>(bb_r2[i]);
k_ba_k1.view_host()[i] = static_cast<KK_FLOAT>(ba_k1[i]);
k_ba_k2.view_host()[i] = static_cast<KK_FLOAT>(ba_k2[i]);
k_ba_r1.view_host()[i] = static_cast<KK_FLOAT>(ba_r1[i]);
k_ba_r2.view_host()[i] = static_cast<KK_FLOAT>(ba_r2[i]);
k_setflag.view_host()[i] = setflag[i];
k_setflag_a.view_host()[i] = setflag_a[i];
k_setflag_bb.view_host()[i] = setflag_bb[i];
k_setflag_ba.view_host()[i] = setflag_ba[i];
k_theta0.view_host()[i] = theta0[i];
k_theta0.view_host()[i] = static_cast<KK_FLOAT>(theta0[i]);
}

k_k2.modify_host();
Expand Down Expand Up @@ -452,21 +452,21 @@ void AngleClass2Kokkos<DeviceType>::read_restart(FILE *fp)

//int n = atom->nangletypes;
for (int i = 1; i <= n; i++) {
k_k2.view_host()[i] = k2[i];
k_k3.view_host()[i] = k3[i];
k_k4.view_host()[i] = k4[i];
k_bb_k.view_host()[i] = bb_k[i];
k_bb_r1.view_host()[i] = bb_r1[i];
k_bb_r2.view_host()[i] = bb_r2[i];
k_ba_k1.view_host()[i] = ba_k1[i];
k_ba_k2.view_host()[i] = ba_k2[i];
k_ba_r1.view_host()[i] = ba_r1[i];
k_ba_r2.view_host()[i] = ba_r2[i];
k_k2.view_host()[i] = static_cast<KK_FLOAT>(k2[i]);
k_k3.view_host()[i] = static_cast<KK_FLOAT>(k3[i]);
k_k4.view_host()[i] = static_cast<KK_FLOAT>(k4[i]);
k_bb_k.view_host()[i] = static_cast<KK_FLOAT>(bb_k[i]);
k_bb_r1.view_host()[i] = static_cast<KK_FLOAT>(bb_r1[i]);
k_bb_r2.view_host()[i] = static_cast<KK_FLOAT>(bb_r2[i]);
k_ba_k1.view_host()[i] = static_cast<KK_FLOAT>(ba_k1[i]);
k_ba_k2.view_host()[i] = static_cast<KK_FLOAT>(ba_k2[i]);
k_ba_r1.view_host()[i] = static_cast<KK_FLOAT>(ba_r1[i]);
k_ba_r2.view_host()[i] = static_cast<KK_FLOAT>(ba_r2[i]);
k_setflag.view_host()[i] = setflag[i];
k_setflag_a.view_host()[i] = setflag_a[i];
k_setflag_bb.view_host()[i] = setflag_bb[i];
k_setflag_ba.view_host()[i] = setflag_ba[i];
k_theta0.view_host()[i] = theta0[i];
k_theta0.view_host()[i] = static_cast<KK_FLOAT>(theta0[i]);
}

k_k2.modify_host();
Expand Down Expand Up @@ -509,21 +509,21 @@ void AngleClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in

if (eflag_either) {
if (eflag_global) {
if (newton_bond) ev.evdwl += eangle;
if (newton_bond) ev.evdwl += static_cast<KK_ACC_FLOAT>(eangle);
else {
eanglethird = THIRD*eangle;
eanglethird = static_cast<KK_FLOAT>(THIRD)*eangle;

if (i < nlocal) ev.evdwl += eanglethird;
if (j < nlocal) ev.evdwl += eanglethird;
if (k < nlocal) ev.evdwl += eanglethird;
if (i < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(eanglethird);
if (j < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(eanglethird);
if (k < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(eanglethird);
}
}
if (eflag_atom) {
eanglethird = THIRD*eangle;
eanglethird = static_cast<KK_FLOAT>(THIRD)*eangle;

if (newton_bond || i < nlocal) v_eatom[i] += eanglethird;
if (newton_bond || j < nlocal) v_eatom[j] += eanglethird;
if (newton_bond || k < nlocal) v_eatom[k] += eanglethird;
if (newton_bond || i < nlocal) v_eatom[i] += static_cast<KK_ACC_FLOAT>(eanglethird);
if (newton_bond || j < nlocal) v_eatom[j] += static_cast<KK_ACC_FLOAT>(eanglethird);
if (newton_bond || k < nlocal) v_eatom[k] += static_cast<KK_ACC_FLOAT>(eanglethird);
}
}

Expand All @@ -537,65 +537,65 @@ void AngleClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in

if (vflag_global) {
if (newton_bond) {
ev.v[0] += v[0];
ev.v[1] += v[1];
ev.v[2] += v[2];
ev.v[3] += v[3];
ev.v[4] += v[4];
ev.v[5] += v[5];
ev.v[0] += static_cast<KK_ACC_FLOAT>(v[0]);
ev.v[1] += static_cast<KK_ACC_FLOAT>(v[1]);
ev.v[2] += static_cast<KK_ACC_FLOAT>(v[2]);
ev.v[3] += static_cast<KK_ACC_FLOAT>(v[3]);
ev.v[4] += static_cast<KK_ACC_FLOAT>(v[4]);
ev.v[5] += static_cast<KK_ACC_FLOAT>(v[5]);
} else {
if (i < nlocal) {
ev.v[0] += THIRD*v[0];
ev.v[1] += THIRD*v[1];
ev.v[2] += THIRD*v[2];
ev.v[3] += THIRD*v[3];
ev.v[4] += THIRD*v[4];
ev.v[5] += THIRD*v[5];
ev.v[0] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[0]);
ev.v[1] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[1]);
ev.v[2] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[2]);
ev.v[3] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[3]);
ev.v[4] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[4]);
ev.v[5] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[5]);
}
if (j < nlocal) {
ev.v[0] += THIRD*v[0];
ev.v[1] += THIRD*v[1];
ev.v[2] += THIRD*v[2];
ev.v[3] += THIRD*v[3];
ev.v[4] += THIRD*v[4];
ev.v[5] += THIRD*v[5];
ev.v[0] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[0]);
ev.v[1] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[1]);
ev.v[2] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[2]);
ev.v[3] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[3]);
ev.v[4] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[4]);
ev.v[5] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[5]);
}
if (k < nlocal) {
ev.v[0] += THIRD*v[0];
ev.v[0] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[0]);

ev.v[1] += THIRD*v[1];
ev.v[2] += THIRD*v[2];
ev.v[3] += THIRD*v[3];
ev.v[4] += THIRD*v[4];
ev.v[5] += THIRD*v[5];
ev.v[1] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[1]);
ev.v[2] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[2]);
ev.v[3] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[3]);
ev.v[4] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[4]);
ev.v[5] += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[5]);
}
}
}

if (vflag_atom) {
if (newton_bond || i < nlocal) {
v_vatom(i,0) += THIRD*v[0];
v_vatom(i,1) += THIRD*v[1];
v_vatom(i,2) += THIRD*v[2];
v_vatom(i,3) += THIRD*v[3];
v_vatom(i,4) += THIRD*v[4];
v_vatom(i,5) += THIRD*v[5];
v_vatom(i,0) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[0]);
v_vatom(i,1) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[1]);
v_vatom(i,2) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[2]);
v_vatom(i,3) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[3]);
v_vatom(i,4) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[4]);
v_vatom(i,5) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[5]);
}
if (newton_bond || j < nlocal) {
v_vatom(j,0) += THIRD*v[0];
v_vatom(j,1) += THIRD*v[1];
v_vatom(j,2) += THIRD*v[2];
v_vatom(j,3) += THIRD*v[3];
v_vatom(j,4) += THIRD*v[4];
v_vatom(j,5) += THIRD*v[5];
v_vatom(j,0) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[0]);
v_vatom(j,1) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[1]);
v_vatom(j,2) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[2]);
v_vatom(j,3) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[3]);
v_vatom(j,4) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[4]);
v_vatom(j,5) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[5]);
}
if (newton_bond || k < nlocal) {
v_vatom(k,0) += THIRD*v[0];
v_vatom(k,1) += THIRD*v[1];
v_vatom(k,2) += THIRD*v[2];
v_vatom(k,3) += THIRD*v[3];
v_vatom(k,4) += THIRD*v[4];
v_vatom(k,5) += THIRD*v[5];
v_vatom(k,0) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[0]);
v_vatom(k,1) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[1]);
v_vatom(k,2) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[2]);
v_vatom(k,3) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[3]);
v_vatom(k,4) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[4]);
v_vatom(k,5) += static_cast<KK_ACC_FLOAT>(THIRD)*static_cast<KK_ACC_FLOAT>(v[5]);

}
}
Expand Down
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