return vtot;
}
+#if GMX_SIMD_HAVE_REAL
+
+/* As urey_bradley, but using SIMD to calculate many potentials at once.
+ * This routines does not calculate energies and shift forces.
+ */
+void urey_bradley_noener_simd(int nbonds,
+ const t_iatom forceatoms[], const t_iparams forceparams[],
+ const rvec x[], rvec4 f[],
+ const t_pbc *pbc, const t_graph gmx_unused *g,
+ real gmx_unused lambda,
+ const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
+ int gmx_unused *global_atom_index)
+{
+ constexpr int nfa1 = 4;
+ GMX_ALIGNED(int, GMX_SIMD_REAL_WIDTH) ai[GMX_SIMD_REAL_WIDTH];
+ GMX_ALIGNED(int, GMX_SIMD_REAL_WIDTH) aj[GMX_SIMD_REAL_WIDTH];
+ GMX_ALIGNED(int, GMX_SIMD_REAL_WIDTH) ak[GMX_SIMD_REAL_WIDTH];
+ GMX_ALIGNED(real, GMX_SIMD_REAL_WIDTH) coeff[4*GMX_SIMD_REAL_WIDTH];
+ GMX_ALIGNED(real, GMX_SIMD_REAL_WIDTH) pbc_simd[9*GMX_SIMD_REAL_WIDTH];
+
+ set_pbc_simd(pbc, pbc_simd);
+
+ /* nbonds is the number of angles times nfa1, here we step GMX_SIMD_REAL_WIDTH angles */
+ for (int i = 0; i < nbonds; i += GMX_SIMD_REAL_WIDTH*nfa1)
+ {
+ /* Collect atoms for GMX_SIMD_REAL_WIDTH angles.
+ * iu indexes into forceatoms, we should not let iu go beyond nbonds.
+ */
+ int iu = i;
+ for (int s = 0; s < GMX_SIMD_REAL_WIDTH; s++)
+ {
+ const int type = forceatoms[iu];
+ ai[s] = forceatoms[iu+1];
+ aj[s] = forceatoms[iu+2];
+ ak[s] = forceatoms[iu+3];
+
+ /* At the end fill the arrays with the last atoms and 0 params */
+ if (i + s*nfa1 < nbonds)
+ {
+ coeff[s] = forceparams[type].u_b.kthetaA;
+ coeff[GMX_SIMD_REAL_WIDTH+s] = forceparams[type].u_b.thetaA;
+ coeff[GMX_SIMD_REAL_WIDTH*2+s] = forceparams[type].u_b.kUBA;
+ coeff[GMX_SIMD_REAL_WIDTH*3+s] = forceparams[type].u_b.r13A;
+
+ if (iu + nfa1 < nbonds)
+ {
+ iu += nfa1;
+ }
+ }
+ else
+ {
+ coeff[s] = 0;
+ coeff[GMX_SIMD_REAL_WIDTH+s] = 0;
+ coeff[GMX_SIMD_REAL_WIDTH*2+s] = 0;
+ coeff[GMX_SIMD_REAL_WIDTH*3+s] = 0;
+ }
+ }
+
+ SimdReal xi_S, yi_S, zi_S;
+ SimdReal xj_S, yj_S, zj_S;
+ SimdReal xk_S, yk_S, zk_S;
+
+ /* Store the non PBC corrected distances packed and aligned */
+ gatherLoadUTranspose<3>(reinterpret_cast<const real *>(x), ai, &xi_S, &yi_S, &zi_S);
+ gatherLoadUTranspose<3>(reinterpret_cast<const real *>(x), aj, &xj_S, &yj_S, &zj_S);
+ gatherLoadUTranspose<3>(reinterpret_cast<const real *>(x), ak, &xk_S, &yk_S, &zk_S);
+ SimdReal rijx_S = xi_S - xj_S;
+ SimdReal rijy_S = yi_S - yj_S;
+ SimdReal rijz_S = zi_S - zj_S;
+ SimdReal rkjx_S = xk_S - xj_S;
+ SimdReal rkjy_S = yk_S - yj_S;
+ SimdReal rkjz_S = zk_S - zj_S;
+ SimdReal rikx_S = xi_S - xk_S;
+ SimdReal riky_S = yi_S - yk_S;
+ SimdReal rikz_S = zi_S - zk_S;
+
+ const SimdReal ktheta_S = load<SimdReal>(coeff);
+ const SimdReal theta0_S = load<SimdReal>(coeff+GMX_SIMD_REAL_WIDTH) * DEG2RAD;
+ const SimdReal kUB_S = load<SimdReal>(coeff+2*GMX_SIMD_REAL_WIDTH);
+ const SimdReal r13_S = load<SimdReal>(coeff+3*GMX_SIMD_REAL_WIDTH);
+
+ pbc_correct_dx_simd(&rijx_S, &rijy_S, &rijz_S, pbc_simd);
+ pbc_correct_dx_simd(&rkjx_S, &rkjy_S, &rkjz_S, pbc_simd);
+ pbc_correct_dx_simd(&rikx_S, &riky_S, &rikz_S, pbc_simd);
+
+ const SimdReal rij_rkj_S = iprod(rijx_S, rijy_S, rijz_S,
+ rkjx_S, rkjy_S, rkjz_S);
+
+ const SimdReal dr2_S = iprod(rikx_S, riky_S, rikz_S,
+ rikx_S, riky_S, rikz_S);
+
+ const SimdReal nrij2_S = norm2(rijx_S, rijy_S, rijz_S);
+ const SimdReal nrkj2_S = norm2(rkjx_S, rkjy_S, rkjz_S);
+
+ const SimdReal nrij_1_S = invsqrt(nrij2_S);
+ const SimdReal nrkj_1_S = invsqrt(nrkj2_S);
+ const SimdReal invdr2_S = invsqrt(dr2_S);
+ const SimdReal dr_S = dr2_S*invdr2_S;
+
+ constexpr real min_one_plus_eps = -1.0 + 2.0*GMX_REAL_EPS; // Smallest number > -1
+
+ /* To allow for 180 degrees, we take the max of cos and -1 + 1bit,
+ * so we can safely get the 1/sin from 1/sqrt(1 - cos^2).
+ * This also ensures that rounding errors would cause the argument
+ * of simdAcos to be < -1.
+ * Note that we do not take precautions for cos(0)=1, so the bonds
+ * in an angle should not align at an angle of 0 degrees.
+ */
+ const SimdReal cos_S = max(rij_rkj_S * nrij_1_S * nrkj_1_S, min_one_plus_eps);
+
+ const SimdReal theta_S = acos(cos_S);
+ const SimdReal invsin_S = invsqrt( 1.0 - cos_S * cos_S );
+ const SimdReal st_S = ktheta_S * (theta0_S - theta_S) * invsin_S;
+ const SimdReal sth_S = st_S * cos_S;
+
+ const SimdReal cik_S = st_S * nrij_1_S * nrkj_1_S;
+ const SimdReal cii_S = sth_S * nrij_1_S * nrij_1_S;
+ const SimdReal ckk_S = sth_S * nrkj_1_S * nrkj_1_S;
+
+ const SimdReal sUB_S = kUB_S * (r13_S - dr_S) * invdr2_S;
+
+ const SimdReal f_ikx_S = sUB_S * rikx_S;
+ const SimdReal f_iky_S = sUB_S * riky_S;
+ const SimdReal f_ikz_S = sUB_S * rikz_S;
+
+ const SimdReal f_ix_S = fnma(cik_S, rkjx_S, cii_S * rijx_S) + f_ikx_S;
+ const SimdReal f_iy_S = fnma(cik_S, rkjy_S, cii_S * rijy_S) + f_iky_S;
+ const SimdReal f_iz_S = fnma(cik_S, rkjz_S, cii_S * rijz_S) + f_ikz_S;
+ const SimdReal f_kx_S = fnma(cik_S, rijx_S, ckk_S * rkjx_S) - f_ikx_S;
+ const SimdReal f_ky_S = fnma(cik_S, rijy_S, ckk_S * rkjy_S) - f_iky_S;
+ const SimdReal f_kz_S = fnma(cik_S, rijz_S, ckk_S * rkjz_S) - f_ikz_S;
+
+ transposeScatterIncrU<4>(reinterpret_cast<real *>(f), ai, f_ix_S, f_iy_S, f_iz_S);
+ transposeScatterDecrU<4>(reinterpret_cast<real *>(f), aj, f_ix_S + f_kx_S, f_iy_S + f_ky_S, f_iz_S + f_kz_S);
+ transposeScatterIncrU<4>(reinterpret_cast<real *>(f), ak, f_kx_S, f_ky_S, f_kz_S);
+ }
+}
+
+#endif // GMX_SIMD_HAVE_REAL
+
real quartic_angles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff