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[gromacs.git] / src / gromacs / nbnxm / pairlist_simd_2xmm.h
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36 /*! \internal \file
38 * \brief
39 * Declares inline-friendly code for making 2xNN pairlists
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_nbnxm
46 //! Stride of the packed x coordinate array
47 static constexpr int c_xStride2xNN = (GMX_SIMD_REAL_WIDTH >= 2 * c_nbnxnCpuIClusterSize)
48 ? GMX_SIMD_REAL_WIDTH / 2
49 : c_nbnxnCpuIClusterSize;
51 //! Copies PBC shifted i-cell packed atom coordinates to working array
52 static inline void icell_set_x_simd_2xnn(int ci,
53 real shx,
54 real shy,
55 real shz,
56 int gmx_unused stride,
57 const real* x,
58 NbnxnPairlistCpuWork* work)
60 int ia;
61 real* x_ci_simd = work->iClusterData.xSimd.data();
63 ia = xIndexFromCi<NbnxnLayout::Simd2xNN>(ci);
65 store(x_ci_simd + 0 * GMX_SIMD_REAL_WIDTH,
66 loadU1DualHsimd(x + ia + 0 * c_xStride2xNN + 0) + SimdReal(shx));
67 store(x_ci_simd + 1 * GMX_SIMD_REAL_WIDTH,
68 loadU1DualHsimd(x + ia + 1 * c_xStride2xNN + 0) + SimdReal(shy));
69 store(x_ci_simd + 2 * GMX_SIMD_REAL_WIDTH,
70 loadU1DualHsimd(x + ia + 2 * c_xStride2xNN + 0) + SimdReal(shz));
71 store(x_ci_simd + 3 * GMX_SIMD_REAL_WIDTH,
72 loadU1DualHsimd(x + ia + 0 * c_xStride2xNN + 2) + SimdReal(shx));
73 store(x_ci_simd + 4 * GMX_SIMD_REAL_WIDTH,
74 loadU1DualHsimd(x + ia + 1 * c_xStride2xNN + 2) + SimdReal(shy));
75 store(x_ci_simd + 5 * GMX_SIMD_REAL_WIDTH,
76 loadU1DualHsimd(x + ia + 2 * c_xStride2xNN + 2) + SimdReal(shz));
79 /*! \brief SIMD code for checking and adding cluster-pairs to the list using coordinates in packed format.
81 * Checks bouding box distances and possibly atom pair distances.
82 * This is an accelerated version of make_cluster_list_simple.
84 * \param[in] jGrid The j-grid
85 * \param[in,out] nbl The pair-list to store the cluster pairs in
86 * \param[in] icluster The index of the i-cluster
87 * \param[in] firstCell The first cluster in the j-range, using i-cluster size indexing
88 * \param[in] lastCell The last cluster in the j-range, using i-cluster size indexing
89 * \param[in] excludeSubDiagonal Exclude atom pairs with i-index > j-index
90 * \param[in] x_j Coordinates for the j-atom, in SIMD packed format
91 * \param[in] rlist2 The squared list cut-off
92 * \param[in] rbb2 The squared cut-off for putting cluster-pairs in the list based on bounding box distance only
93 * \param[in,out] numDistanceChecks The number of distance checks performed
95 static inline void makeClusterListSimd2xnn(const Grid& jGrid,
96 NbnxnPairlistCpu* nbl,
97 int icluster,
98 int firstCell,
99 int lastCell,
100 bool excludeSubDiagonal,
101 const real* gmx_restrict x_j,
102 real rlist2,
103 float rbb2,
104 int* gmx_restrict numDistanceChecks)
106 using namespace gmx;
107 const real* gmx_restrict x_ci_simd = nbl->work->iClusterData.xSimd.data();
108 const BoundingBox* gmx_restrict bb_ci = nbl->work->iClusterData.bb.data();
110 SimdReal jx_S, jy_S, jz_S;
112 SimdReal dx_S0, dy_S0, dz_S0;
113 SimdReal dx_S2, dy_S2, dz_S2;
115 SimdReal rsq_S0;
116 SimdReal rsq_S2;
118 SimdBool wco_S0;
119 SimdBool wco_S2;
120 SimdBool wco_any_S;
122 SimdReal rc2_S;
124 gmx_bool InRange;
125 float d2;
126 int xind_f, xind_l;
128 int jclusterFirst = cjFromCi<NbnxnLayout::Simd2xNN, 0>(firstCell);
129 int jclusterLast = cjFromCi<NbnxnLayout::Simd2xNN, 1>(lastCell);
130 GMX_ASSERT(jclusterLast >= jclusterFirst,
131 "We should have a non-empty j-cluster range, since the calling code should have "
132 "ensured a non-empty cell range");
134 rc2_S = SimdReal(rlist2);
136 InRange = FALSE;
137 while (!InRange && jclusterFirst <= jclusterLast)
139 d2 = clusterBoundingBoxDistance2(bb_ci[0], jGrid.jBoundingBoxes()[jclusterFirst]);
140 *numDistanceChecks += 2;
142 /* Check if the distance is within the distance where
143 * we use only the bounding box distance rbb,
144 * or within the cut-off and there is at least one atom pair
145 * within the cut-off.
147 if (d2 < rbb2)
149 InRange = TRUE;
151 else if (d2 < rlist2)
153 xind_f = xIndexFromCj<NbnxnLayout::Simd2xNN>(
154 cjFromCi<NbnxnLayout::Simd2xNN, 0>(jGrid.cellOffset()) + jclusterFirst);
156 jx_S = loadDuplicateHsimd(x_j + xind_f + 0 * c_xStride2xNN);
157 jy_S = loadDuplicateHsimd(x_j + xind_f + 1 * c_xStride2xNN);
158 jz_S = loadDuplicateHsimd(x_j + xind_f + 2 * c_xStride2xNN);
160 /* Calculate distance */
161 dx_S0 = load<SimdReal>(x_ci_simd + 0 * GMX_SIMD_REAL_WIDTH) - jx_S;
162 dy_S0 = load<SimdReal>(x_ci_simd + 1 * GMX_SIMD_REAL_WIDTH) - jy_S;
163 dz_S0 = load<SimdReal>(x_ci_simd + 2 * GMX_SIMD_REAL_WIDTH) - jz_S;
164 dx_S2 = load<SimdReal>(x_ci_simd + 3 * GMX_SIMD_REAL_WIDTH) - jx_S;
165 dy_S2 = load<SimdReal>(x_ci_simd + 4 * GMX_SIMD_REAL_WIDTH) - jy_S;
166 dz_S2 = load<SimdReal>(x_ci_simd + 5 * GMX_SIMD_REAL_WIDTH) - jz_S;
168 /* rsq = dx*dx+dy*dy+dz*dz */
169 rsq_S0 = norm2(dx_S0, dy_S0, dz_S0);
170 rsq_S2 = norm2(dx_S2, dy_S2, dz_S2);
172 wco_S0 = (rsq_S0 < rc2_S);
173 wco_S2 = (rsq_S2 < rc2_S);
175 wco_any_S = wco_S0 || wco_S2;
177 InRange = anyTrue(wco_any_S);
179 *numDistanceChecks += 2 * GMX_SIMD_REAL_WIDTH;
181 if (!InRange)
183 jclusterFirst++;
186 if (!InRange)
188 return;
191 InRange = FALSE;
192 while (!InRange && jclusterLast > jclusterFirst)
194 d2 = clusterBoundingBoxDistance2(bb_ci[0], jGrid.jBoundingBoxes()[jclusterLast]);
195 *numDistanceChecks += 2;
197 /* Check if the distance is within the distance where
198 * we use only the bounding box distance rbb,
199 * or within the cut-off and there is at least one atom pair
200 * within the cut-off.
202 if (d2 < rbb2)
204 InRange = TRUE;
206 else if (d2 < rlist2)
208 xind_l = xIndexFromCj<NbnxnLayout::Simd2xNN>(
209 cjFromCi<NbnxnLayout::Simd2xNN, 0>(jGrid.cellOffset()) + jclusterLast);
211 jx_S = loadDuplicateHsimd(x_j + xind_l + 0 * c_xStride2xNN);
212 jy_S = loadDuplicateHsimd(x_j + xind_l + 1 * c_xStride2xNN);
213 jz_S = loadDuplicateHsimd(x_j + xind_l + 2 * c_xStride2xNN);
215 /* Calculate distance */
216 dx_S0 = load<SimdReal>(x_ci_simd + 0 * GMX_SIMD_REAL_WIDTH) - jx_S;
217 dy_S0 = load<SimdReal>(x_ci_simd + 1 * GMX_SIMD_REAL_WIDTH) - jy_S;
218 dz_S0 = load<SimdReal>(x_ci_simd + 2 * GMX_SIMD_REAL_WIDTH) - jz_S;
219 dx_S2 = load<SimdReal>(x_ci_simd + 3 * GMX_SIMD_REAL_WIDTH) - jx_S;
220 dy_S2 = load<SimdReal>(x_ci_simd + 4 * GMX_SIMD_REAL_WIDTH) - jy_S;
221 dz_S2 = load<SimdReal>(x_ci_simd + 5 * GMX_SIMD_REAL_WIDTH) - jz_S;
223 /* rsq = dx*dx+dy*dy+dz*dz */
224 rsq_S0 = norm2(dx_S0, dy_S0, dz_S0);
225 rsq_S2 = norm2(dx_S2, dy_S2, dz_S2);
227 wco_S0 = (rsq_S0 < rc2_S);
228 wco_S2 = (rsq_S2 < rc2_S);
230 wco_any_S = wco_S0 || wco_S2;
232 InRange = anyTrue(wco_any_S);
234 *numDistanceChecks += 2 * GMX_SIMD_REAL_WIDTH;
236 if (!InRange)
238 jclusterLast--;
242 if (jclusterFirst <= jclusterLast)
244 for (int jcluster = jclusterFirst; jcluster <= jclusterLast; jcluster++)
246 /* Store cj and the interaction mask */
247 nbnxn_cj_t cjEntry;
248 cjEntry.cj = cjFromCi<NbnxnLayout::Simd2xNN, 0>(jGrid.cellOffset()) + jcluster;
249 cjEntry.excl = get_imask_simd_2xnn(excludeSubDiagonal, icluster, jcluster);
250 nbl->cj.push_back(cjEntry);
252 /* Increase the closing index in the i list */
253 nbl->ci.back().cj_ind_end = nbl->cj.size();