File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse4_1_single.c |
Location: | line 143, column 5 |
Description: | Value stored to 'jnrA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128i vfitab; |
108 | __m128i ifour = _mm_set1_epi32(4); |
109 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
110 | real *vftab; |
111 | __m128 dummy_mask,cutoff_mask; |
112 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
113 | __m128 one = _mm_set1_ps(1.0); |
114 | __m128 two = _mm_set1_ps(2.0); |
115 | x = xx[0]; |
116 | f = ff[0]; |
117 | |
118 | nri = nlist->nri; |
119 | iinr = nlist->iinr; |
120 | jindex = nlist->jindex; |
121 | jjnr = nlist->jjnr; |
122 | shiftidx = nlist->shift; |
123 | gid = nlist->gid; |
124 | shiftvec = fr->shift_vec[0]; |
125 | fshift = fr->fshift[0]; |
126 | facel = _mm_set1_ps(fr->epsfac); |
127 | charge = mdatoms->chargeA; |
128 | nvdwtype = fr->ntype; |
129 | vdwparam = fr->nbfp; |
130 | vdwtype = mdatoms->typeA; |
131 | |
132 | vftab = kernel_data->table_elec_vdw->data; |
133 | vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale); |
134 | |
135 | /* Setup water-specific parameters */ |
136 | inr = nlist->iinr[0]; |
137 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
138 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
139 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
140 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
141 | |
142 | /* Avoid stupid compiler warnings */ |
143 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
144 | j_coord_offsetA = 0; |
145 | j_coord_offsetB = 0; |
146 | j_coord_offsetC = 0; |
147 | j_coord_offsetD = 0; |
148 | |
149 | outeriter = 0; |
150 | inneriter = 0; |
151 | |
152 | for(iidx=0;iidx<4*DIM3;iidx++) |
153 | { |
154 | scratch[iidx] = 0.0; |
155 | } |
156 | |
157 | /* Start outer loop over neighborlists */ |
158 | for(iidx=0; iidx<nri; iidx++) |
159 | { |
160 | /* Load shift vector for this list */ |
161 | i_shift_offset = DIM3*shiftidx[iidx]; |
162 | |
163 | /* Load limits for loop over neighbors */ |
164 | j_index_start = jindex[iidx]; |
165 | j_index_end = jindex[iidx+1]; |
166 | |
167 | /* Get outer coordinate index */ |
168 | inr = iinr[iidx]; |
169 | i_coord_offset = DIM3*inr; |
170 | |
171 | /* Load i particle coords and add shift vector */ |
172 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
173 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
174 | |
175 | fix0 = _mm_setzero_ps(); |
176 | fiy0 = _mm_setzero_ps(); |
177 | fiz0 = _mm_setzero_ps(); |
178 | fix1 = _mm_setzero_ps(); |
179 | fiy1 = _mm_setzero_ps(); |
180 | fiz1 = _mm_setzero_ps(); |
181 | fix2 = _mm_setzero_ps(); |
182 | fiy2 = _mm_setzero_ps(); |
183 | fiz2 = _mm_setzero_ps(); |
184 | fix3 = _mm_setzero_ps(); |
185 | fiy3 = _mm_setzero_ps(); |
186 | fiz3 = _mm_setzero_ps(); |
187 | |
188 | /* Reset potential sums */ |
189 | velecsum = _mm_setzero_ps(); |
190 | vvdwsum = _mm_setzero_ps(); |
191 | |
192 | /* Start inner kernel loop */ |
193 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
194 | { |
195 | |
196 | /* Get j neighbor index, and coordinate index */ |
197 | jnrA = jjnr[jidx]; |
198 | jnrB = jjnr[jidx+1]; |
199 | jnrC = jjnr[jidx+2]; |
200 | jnrD = jjnr[jidx+3]; |
201 | j_coord_offsetA = DIM3*jnrA; |
202 | j_coord_offsetB = DIM3*jnrB; |
203 | j_coord_offsetC = DIM3*jnrC; |
204 | j_coord_offsetD = DIM3*jnrD; |
205 | |
206 | /* load j atom coordinates */ |
207 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
208 | x+j_coord_offsetC,x+j_coord_offsetD, |
209 | &jx0,&jy0,&jz0); |
210 | |
211 | /* Calculate displacement vector */ |
212 | dx00 = _mm_sub_ps(ix0,jx0); |
213 | dy00 = _mm_sub_ps(iy0,jy0); |
214 | dz00 = _mm_sub_ps(iz0,jz0); |
215 | dx10 = _mm_sub_ps(ix1,jx0); |
216 | dy10 = _mm_sub_ps(iy1,jy0); |
217 | dz10 = _mm_sub_ps(iz1,jz0); |
218 | dx20 = _mm_sub_ps(ix2,jx0); |
219 | dy20 = _mm_sub_ps(iy2,jy0); |
220 | dz20 = _mm_sub_ps(iz2,jz0); |
221 | dx30 = _mm_sub_ps(ix3,jx0); |
222 | dy30 = _mm_sub_ps(iy3,jy0); |
223 | dz30 = _mm_sub_ps(iz3,jz0); |
224 | |
225 | /* Calculate squared distance and things based on it */ |
226 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
227 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
228 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
229 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
230 | |
231 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
232 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
233 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
234 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
235 | |
236 | /* Load parameters for j particles */ |
237 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
238 | charge+jnrC+0,charge+jnrD+0); |
239 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
240 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
241 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
242 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
243 | |
244 | fjx0 = _mm_setzero_ps(); |
245 | fjy0 = _mm_setzero_ps(); |
246 | fjz0 = _mm_setzero_ps(); |
247 | |
248 | /************************** |
249 | * CALCULATE INTERACTIONS * |
250 | **************************/ |
251 | |
252 | r00 = _mm_mul_ps(rsq00,rinv00); |
253 | |
254 | /* Compute parameters for interactions between i and j atoms */ |
255 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
256 | vdwparam+vdwioffset0+vdwjidx0B, |
257 | vdwparam+vdwioffset0+vdwjidx0C, |
258 | vdwparam+vdwioffset0+vdwjidx0D, |
259 | &c6_00,&c12_00); |
260 | |
261 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
262 | rt = _mm_mul_ps(r00,vftabscale); |
263 | vfitab = _mm_cvttps_epi32(rt); |
264 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
265 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
266 | |
267 | /* CUBIC SPLINE TABLE DISPERSION */ |
268 | vfitab = _mm_add_epi32(vfitab,ifour); |
269 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
270 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
271 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
272 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
273 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
274 | Heps = _mm_mul_ps(vfeps,H); |
275 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
276 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
277 | vvdw6 = _mm_mul_ps(c6_00,VV); |
278 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
279 | fvdw6 = _mm_mul_ps(c6_00,FF); |
280 | |
281 | /* CUBIC SPLINE TABLE REPULSION */ |
282 | vfitab = _mm_add_epi32(vfitab,ifour); |
283 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
284 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
285 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
286 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
287 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
288 | Heps = _mm_mul_ps(vfeps,H); |
289 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
290 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
291 | vvdw12 = _mm_mul_ps(c12_00,VV); |
292 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
293 | fvdw12 = _mm_mul_ps(c12_00,FF); |
294 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
295 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
296 | |
297 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
298 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
299 | |
300 | fscal = fvdw; |
301 | |
302 | /* Calculate temporary vectorial force */ |
303 | tx = _mm_mul_ps(fscal,dx00); |
304 | ty = _mm_mul_ps(fscal,dy00); |
305 | tz = _mm_mul_ps(fscal,dz00); |
306 | |
307 | /* Update vectorial force */ |
308 | fix0 = _mm_add_ps(fix0,tx); |
309 | fiy0 = _mm_add_ps(fiy0,ty); |
310 | fiz0 = _mm_add_ps(fiz0,tz); |
311 | |
312 | fjx0 = _mm_add_ps(fjx0,tx); |
313 | fjy0 = _mm_add_ps(fjy0,ty); |
314 | fjz0 = _mm_add_ps(fjz0,tz); |
315 | |
316 | /************************** |
317 | * CALCULATE INTERACTIONS * |
318 | **************************/ |
319 | |
320 | r10 = _mm_mul_ps(rsq10,rinv10); |
321 | |
322 | /* Compute parameters for interactions between i and j atoms */ |
323 | qq10 = _mm_mul_ps(iq1,jq0); |
324 | |
325 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
326 | rt = _mm_mul_ps(r10,vftabscale); |
327 | vfitab = _mm_cvttps_epi32(rt); |
328 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
329 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
330 | |
331 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
332 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
333 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
334 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
335 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
336 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
337 | Heps = _mm_mul_ps(vfeps,H); |
338 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
339 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
340 | velec = _mm_mul_ps(qq10,VV); |
341 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
342 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
343 | |
344 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
345 | velecsum = _mm_add_ps(velecsum,velec); |
346 | |
347 | fscal = felec; |
348 | |
349 | /* Calculate temporary vectorial force */ |
350 | tx = _mm_mul_ps(fscal,dx10); |
351 | ty = _mm_mul_ps(fscal,dy10); |
352 | tz = _mm_mul_ps(fscal,dz10); |
353 | |
354 | /* Update vectorial force */ |
355 | fix1 = _mm_add_ps(fix1,tx); |
356 | fiy1 = _mm_add_ps(fiy1,ty); |
357 | fiz1 = _mm_add_ps(fiz1,tz); |
358 | |
359 | fjx0 = _mm_add_ps(fjx0,tx); |
360 | fjy0 = _mm_add_ps(fjy0,ty); |
361 | fjz0 = _mm_add_ps(fjz0,tz); |
362 | |
363 | /************************** |
364 | * CALCULATE INTERACTIONS * |
365 | **************************/ |
366 | |
367 | r20 = _mm_mul_ps(rsq20,rinv20); |
368 | |
369 | /* Compute parameters for interactions between i and j atoms */ |
370 | qq20 = _mm_mul_ps(iq2,jq0); |
371 | |
372 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
373 | rt = _mm_mul_ps(r20,vftabscale); |
374 | vfitab = _mm_cvttps_epi32(rt); |
375 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
376 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
377 | |
378 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
379 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
380 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
381 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
382 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
383 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
384 | Heps = _mm_mul_ps(vfeps,H); |
385 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
386 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
387 | velec = _mm_mul_ps(qq20,VV); |
388 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
389 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
390 | |
391 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
392 | velecsum = _mm_add_ps(velecsum,velec); |
393 | |
394 | fscal = felec; |
395 | |
396 | /* Calculate temporary vectorial force */ |
397 | tx = _mm_mul_ps(fscal,dx20); |
398 | ty = _mm_mul_ps(fscal,dy20); |
399 | tz = _mm_mul_ps(fscal,dz20); |
400 | |
401 | /* Update vectorial force */ |
402 | fix2 = _mm_add_ps(fix2,tx); |
403 | fiy2 = _mm_add_ps(fiy2,ty); |
404 | fiz2 = _mm_add_ps(fiz2,tz); |
405 | |
406 | fjx0 = _mm_add_ps(fjx0,tx); |
407 | fjy0 = _mm_add_ps(fjy0,ty); |
408 | fjz0 = _mm_add_ps(fjz0,tz); |
409 | |
410 | /************************** |
411 | * CALCULATE INTERACTIONS * |
412 | **************************/ |
413 | |
414 | r30 = _mm_mul_ps(rsq30,rinv30); |
415 | |
416 | /* Compute parameters for interactions between i and j atoms */ |
417 | qq30 = _mm_mul_ps(iq3,jq0); |
418 | |
419 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
420 | rt = _mm_mul_ps(r30,vftabscale); |
421 | vfitab = _mm_cvttps_epi32(rt); |
422 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
423 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
424 | |
425 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
426 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
427 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
428 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
429 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
430 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
431 | Heps = _mm_mul_ps(vfeps,H); |
432 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
433 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
434 | velec = _mm_mul_ps(qq30,VV); |
435 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
436 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
437 | |
438 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
439 | velecsum = _mm_add_ps(velecsum,velec); |
440 | |
441 | fscal = felec; |
442 | |
443 | /* Calculate temporary vectorial force */ |
444 | tx = _mm_mul_ps(fscal,dx30); |
445 | ty = _mm_mul_ps(fscal,dy30); |
446 | tz = _mm_mul_ps(fscal,dz30); |
447 | |
448 | /* Update vectorial force */ |
449 | fix3 = _mm_add_ps(fix3,tx); |
450 | fiy3 = _mm_add_ps(fiy3,ty); |
451 | fiz3 = _mm_add_ps(fiz3,tz); |
452 | |
453 | fjx0 = _mm_add_ps(fjx0,tx); |
454 | fjy0 = _mm_add_ps(fjy0,ty); |
455 | fjz0 = _mm_add_ps(fjz0,tz); |
456 | |
457 | fjptrA = f+j_coord_offsetA; |
458 | fjptrB = f+j_coord_offsetB; |
459 | fjptrC = f+j_coord_offsetC; |
460 | fjptrD = f+j_coord_offsetD; |
461 | |
462 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
463 | |
464 | /* Inner loop uses 185 flops */ |
465 | } |
466 | |
467 | if(jidx<j_index_end) |
468 | { |
469 | |
470 | /* Get j neighbor index, and coordinate index */ |
471 | jnrlistA = jjnr[jidx]; |
472 | jnrlistB = jjnr[jidx+1]; |
473 | jnrlistC = jjnr[jidx+2]; |
474 | jnrlistD = jjnr[jidx+3]; |
475 | /* Sign of each element will be negative for non-real atoms. |
476 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
477 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
478 | */ |
479 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
480 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
481 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
482 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
483 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
484 | j_coord_offsetA = DIM3*jnrA; |
485 | j_coord_offsetB = DIM3*jnrB; |
486 | j_coord_offsetC = DIM3*jnrC; |
487 | j_coord_offsetD = DIM3*jnrD; |
488 | |
489 | /* load j atom coordinates */ |
490 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
491 | x+j_coord_offsetC,x+j_coord_offsetD, |
492 | &jx0,&jy0,&jz0); |
493 | |
494 | /* Calculate displacement vector */ |
495 | dx00 = _mm_sub_ps(ix0,jx0); |
496 | dy00 = _mm_sub_ps(iy0,jy0); |
497 | dz00 = _mm_sub_ps(iz0,jz0); |
498 | dx10 = _mm_sub_ps(ix1,jx0); |
499 | dy10 = _mm_sub_ps(iy1,jy0); |
500 | dz10 = _mm_sub_ps(iz1,jz0); |
501 | dx20 = _mm_sub_ps(ix2,jx0); |
502 | dy20 = _mm_sub_ps(iy2,jy0); |
503 | dz20 = _mm_sub_ps(iz2,jz0); |
504 | dx30 = _mm_sub_ps(ix3,jx0); |
505 | dy30 = _mm_sub_ps(iy3,jy0); |
506 | dz30 = _mm_sub_ps(iz3,jz0); |
507 | |
508 | /* Calculate squared distance and things based on it */ |
509 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
510 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
511 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
512 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
513 | |
514 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
515 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
516 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
517 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
518 | |
519 | /* Load parameters for j particles */ |
520 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
521 | charge+jnrC+0,charge+jnrD+0); |
522 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
523 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
524 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
525 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
526 | |
527 | fjx0 = _mm_setzero_ps(); |
528 | fjy0 = _mm_setzero_ps(); |
529 | fjz0 = _mm_setzero_ps(); |
530 | |
531 | /************************** |
532 | * CALCULATE INTERACTIONS * |
533 | **************************/ |
534 | |
535 | r00 = _mm_mul_ps(rsq00,rinv00); |
536 | r00 = _mm_andnot_ps(dummy_mask,r00); |
537 | |
538 | /* Compute parameters for interactions between i and j atoms */ |
539 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
540 | vdwparam+vdwioffset0+vdwjidx0B, |
541 | vdwparam+vdwioffset0+vdwjidx0C, |
542 | vdwparam+vdwioffset0+vdwjidx0D, |
543 | &c6_00,&c12_00); |
544 | |
545 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
546 | rt = _mm_mul_ps(r00,vftabscale); |
547 | vfitab = _mm_cvttps_epi32(rt); |
548 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
549 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
550 | |
551 | /* CUBIC SPLINE TABLE DISPERSION */ |
552 | vfitab = _mm_add_epi32(vfitab,ifour); |
553 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
554 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
555 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
556 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
557 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
558 | Heps = _mm_mul_ps(vfeps,H); |
559 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
560 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
561 | vvdw6 = _mm_mul_ps(c6_00,VV); |
562 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
563 | fvdw6 = _mm_mul_ps(c6_00,FF); |
564 | |
565 | /* CUBIC SPLINE TABLE REPULSION */ |
566 | vfitab = _mm_add_epi32(vfitab,ifour); |
567 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
568 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
569 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
570 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
571 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
572 | Heps = _mm_mul_ps(vfeps,H); |
573 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
574 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
575 | vvdw12 = _mm_mul_ps(c12_00,VV); |
576 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
577 | fvdw12 = _mm_mul_ps(c12_00,FF); |
578 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
579 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
580 | |
581 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
582 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
583 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
584 | |
585 | fscal = fvdw; |
586 | |
587 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
588 | |
589 | /* Calculate temporary vectorial force */ |
590 | tx = _mm_mul_ps(fscal,dx00); |
591 | ty = _mm_mul_ps(fscal,dy00); |
592 | tz = _mm_mul_ps(fscal,dz00); |
593 | |
594 | /* Update vectorial force */ |
595 | fix0 = _mm_add_ps(fix0,tx); |
596 | fiy0 = _mm_add_ps(fiy0,ty); |
597 | fiz0 = _mm_add_ps(fiz0,tz); |
598 | |
599 | fjx0 = _mm_add_ps(fjx0,tx); |
600 | fjy0 = _mm_add_ps(fjy0,ty); |
601 | fjz0 = _mm_add_ps(fjz0,tz); |
602 | |
603 | /************************** |
604 | * CALCULATE INTERACTIONS * |
605 | **************************/ |
606 | |
607 | r10 = _mm_mul_ps(rsq10,rinv10); |
608 | r10 = _mm_andnot_ps(dummy_mask,r10); |
609 | |
610 | /* Compute parameters for interactions between i and j atoms */ |
611 | qq10 = _mm_mul_ps(iq1,jq0); |
612 | |
613 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
614 | rt = _mm_mul_ps(r10,vftabscale); |
615 | vfitab = _mm_cvttps_epi32(rt); |
616 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
617 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
618 | |
619 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
620 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
621 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
622 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
623 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
624 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
625 | Heps = _mm_mul_ps(vfeps,H); |
626 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
627 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
628 | velec = _mm_mul_ps(qq10,VV); |
629 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
630 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
631 | |
632 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
633 | velec = _mm_andnot_ps(dummy_mask,velec); |
634 | velecsum = _mm_add_ps(velecsum,velec); |
635 | |
636 | fscal = felec; |
637 | |
638 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
639 | |
640 | /* Calculate temporary vectorial force */ |
641 | tx = _mm_mul_ps(fscal,dx10); |
642 | ty = _mm_mul_ps(fscal,dy10); |
643 | tz = _mm_mul_ps(fscal,dz10); |
644 | |
645 | /* Update vectorial force */ |
646 | fix1 = _mm_add_ps(fix1,tx); |
647 | fiy1 = _mm_add_ps(fiy1,ty); |
648 | fiz1 = _mm_add_ps(fiz1,tz); |
649 | |
650 | fjx0 = _mm_add_ps(fjx0,tx); |
651 | fjy0 = _mm_add_ps(fjy0,ty); |
652 | fjz0 = _mm_add_ps(fjz0,tz); |
653 | |
654 | /************************** |
655 | * CALCULATE INTERACTIONS * |
656 | **************************/ |
657 | |
658 | r20 = _mm_mul_ps(rsq20,rinv20); |
659 | r20 = _mm_andnot_ps(dummy_mask,r20); |
660 | |
661 | /* Compute parameters for interactions between i and j atoms */ |
662 | qq20 = _mm_mul_ps(iq2,jq0); |
663 | |
664 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
665 | rt = _mm_mul_ps(r20,vftabscale); |
666 | vfitab = _mm_cvttps_epi32(rt); |
667 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
668 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
669 | |
670 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
671 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
672 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
673 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
674 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
675 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
676 | Heps = _mm_mul_ps(vfeps,H); |
677 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
678 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
679 | velec = _mm_mul_ps(qq20,VV); |
680 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
681 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
682 | |
683 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
684 | velec = _mm_andnot_ps(dummy_mask,velec); |
685 | velecsum = _mm_add_ps(velecsum,velec); |
686 | |
687 | fscal = felec; |
688 | |
689 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
690 | |
691 | /* Calculate temporary vectorial force */ |
692 | tx = _mm_mul_ps(fscal,dx20); |
693 | ty = _mm_mul_ps(fscal,dy20); |
694 | tz = _mm_mul_ps(fscal,dz20); |
695 | |
696 | /* Update vectorial force */ |
697 | fix2 = _mm_add_ps(fix2,tx); |
698 | fiy2 = _mm_add_ps(fiy2,ty); |
699 | fiz2 = _mm_add_ps(fiz2,tz); |
700 | |
701 | fjx0 = _mm_add_ps(fjx0,tx); |
702 | fjy0 = _mm_add_ps(fjy0,ty); |
703 | fjz0 = _mm_add_ps(fjz0,tz); |
704 | |
705 | /************************** |
706 | * CALCULATE INTERACTIONS * |
707 | **************************/ |
708 | |
709 | r30 = _mm_mul_ps(rsq30,rinv30); |
710 | r30 = _mm_andnot_ps(dummy_mask,r30); |
711 | |
712 | /* Compute parameters for interactions between i and j atoms */ |
713 | qq30 = _mm_mul_ps(iq3,jq0); |
714 | |
715 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
716 | rt = _mm_mul_ps(r30,vftabscale); |
717 | vfitab = _mm_cvttps_epi32(rt); |
718 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
719 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
720 | |
721 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
722 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
723 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
724 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
725 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
726 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
727 | Heps = _mm_mul_ps(vfeps,H); |
728 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
729 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
730 | velec = _mm_mul_ps(qq30,VV); |
731 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
732 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
733 | |
734 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
735 | velec = _mm_andnot_ps(dummy_mask,velec); |
736 | velecsum = _mm_add_ps(velecsum,velec); |
737 | |
738 | fscal = felec; |
739 | |
740 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
741 | |
742 | /* Calculate temporary vectorial force */ |
743 | tx = _mm_mul_ps(fscal,dx30); |
744 | ty = _mm_mul_ps(fscal,dy30); |
745 | tz = _mm_mul_ps(fscal,dz30); |
746 | |
747 | /* Update vectorial force */ |
748 | fix3 = _mm_add_ps(fix3,tx); |
749 | fiy3 = _mm_add_ps(fiy3,ty); |
750 | fiz3 = _mm_add_ps(fiz3,tz); |
751 | |
752 | fjx0 = _mm_add_ps(fjx0,tx); |
753 | fjy0 = _mm_add_ps(fjy0,ty); |
754 | fjz0 = _mm_add_ps(fjz0,tz); |
755 | |
756 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
757 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
758 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
759 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
760 | |
761 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
762 | |
763 | /* Inner loop uses 189 flops */ |
764 | } |
765 | |
766 | /* End of innermost loop */ |
767 | |
768 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
769 | f+i_coord_offset,fshift+i_shift_offset); |
770 | |
771 | ggid = gid[iidx]; |
772 | /* Update potential energies */ |
773 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
774 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
775 | |
776 | /* Increment number of inner iterations */ |
777 | inneriter += j_index_end - j_index_start; |
778 | |
779 | /* Outer loop uses 26 flops */ |
780 | } |
781 | |
782 | /* Increment number of outer iterations */ |
783 | outeriter += nri; |
784 | |
785 | /* Update outer/inner flops */ |
786 | |
787 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*189)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *189; |
788 | } |
789 | /* |
790 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_single |
791 | * Electrostatics interaction: CubicSplineTable |
792 | * VdW interaction: CubicSplineTable |
793 | * Geometry: Water4-Particle |
794 | * Calculate force/pot: Force |
795 | */ |
796 | void |
797 | nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_single |
798 | (t_nblist * gmx_restrict nlist, |
799 | rvec * gmx_restrict xx, |
800 | rvec * gmx_restrict ff, |
801 | t_forcerec * gmx_restrict fr, |
802 | t_mdatoms * gmx_restrict mdatoms, |
803 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
804 | t_nrnb * gmx_restrict nrnb) |
805 | { |
806 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
807 | * just 0 for non-waters. |
808 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
809 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
810 | */ |
811 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
812 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
813 | int jnrA,jnrB,jnrC,jnrD; |
814 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
815 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
816 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
817 | real rcutoff_scalar; |
818 | real *shiftvec,*fshift,*x,*f; |
819 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
820 | real scratch[4*DIM3]; |
821 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
822 | int vdwioffset0; |
823 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
824 | int vdwioffset1; |
825 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
826 | int vdwioffset2; |
827 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
828 | int vdwioffset3; |
829 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
830 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
831 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
832 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
833 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
834 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
835 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
836 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
837 | real *charge; |
838 | int nvdwtype; |
839 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
840 | int *vdwtype; |
841 | real *vdwparam; |
842 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
843 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
844 | __m128i vfitab; |
845 | __m128i ifour = _mm_set1_epi32(4); |
846 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
847 | real *vftab; |
848 | __m128 dummy_mask,cutoff_mask; |
849 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
850 | __m128 one = _mm_set1_ps(1.0); |
851 | __m128 two = _mm_set1_ps(2.0); |
852 | x = xx[0]; |
853 | f = ff[0]; |
854 | |
855 | nri = nlist->nri; |
856 | iinr = nlist->iinr; |
857 | jindex = nlist->jindex; |
858 | jjnr = nlist->jjnr; |
859 | shiftidx = nlist->shift; |
860 | gid = nlist->gid; |
861 | shiftvec = fr->shift_vec[0]; |
862 | fshift = fr->fshift[0]; |
863 | facel = _mm_set1_ps(fr->epsfac); |
864 | charge = mdatoms->chargeA; |
865 | nvdwtype = fr->ntype; |
866 | vdwparam = fr->nbfp; |
867 | vdwtype = mdatoms->typeA; |
868 | |
869 | vftab = kernel_data->table_elec_vdw->data; |
870 | vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale); |
871 | |
872 | /* Setup water-specific parameters */ |
873 | inr = nlist->iinr[0]; |
874 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
875 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
876 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
877 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
878 | |
879 | /* Avoid stupid compiler warnings */ |
880 | jnrA = jnrB = jnrC = jnrD = 0; |
881 | j_coord_offsetA = 0; |
882 | j_coord_offsetB = 0; |
883 | j_coord_offsetC = 0; |
884 | j_coord_offsetD = 0; |
885 | |
886 | outeriter = 0; |
887 | inneriter = 0; |
888 | |
889 | for(iidx=0;iidx<4*DIM3;iidx++) |
890 | { |
891 | scratch[iidx] = 0.0; |
892 | } |
893 | |
894 | /* Start outer loop over neighborlists */ |
895 | for(iidx=0; iidx<nri; iidx++) |
896 | { |
897 | /* Load shift vector for this list */ |
898 | i_shift_offset = DIM3*shiftidx[iidx]; |
899 | |
900 | /* Load limits for loop over neighbors */ |
901 | j_index_start = jindex[iidx]; |
902 | j_index_end = jindex[iidx+1]; |
903 | |
904 | /* Get outer coordinate index */ |
905 | inr = iinr[iidx]; |
906 | i_coord_offset = DIM3*inr; |
907 | |
908 | /* Load i particle coords and add shift vector */ |
909 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
910 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
911 | |
912 | fix0 = _mm_setzero_ps(); |
913 | fiy0 = _mm_setzero_ps(); |
914 | fiz0 = _mm_setzero_ps(); |
915 | fix1 = _mm_setzero_ps(); |
916 | fiy1 = _mm_setzero_ps(); |
917 | fiz1 = _mm_setzero_ps(); |
918 | fix2 = _mm_setzero_ps(); |
919 | fiy2 = _mm_setzero_ps(); |
920 | fiz2 = _mm_setzero_ps(); |
921 | fix3 = _mm_setzero_ps(); |
922 | fiy3 = _mm_setzero_ps(); |
923 | fiz3 = _mm_setzero_ps(); |
924 | |
925 | /* Start inner kernel loop */ |
926 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
927 | { |
928 | |
929 | /* Get j neighbor index, and coordinate index */ |
930 | jnrA = jjnr[jidx]; |
931 | jnrB = jjnr[jidx+1]; |
932 | jnrC = jjnr[jidx+2]; |
933 | jnrD = jjnr[jidx+3]; |
934 | j_coord_offsetA = DIM3*jnrA; |
935 | j_coord_offsetB = DIM3*jnrB; |
936 | j_coord_offsetC = DIM3*jnrC; |
937 | j_coord_offsetD = DIM3*jnrD; |
938 | |
939 | /* load j atom coordinates */ |
940 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
941 | x+j_coord_offsetC,x+j_coord_offsetD, |
942 | &jx0,&jy0,&jz0); |
943 | |
944 | /* Calculate displacement vector */ |
945 | dx00 = _mm_sub_ps(ix0,jx0); |
946 | dy00 = _mm_sub_ps(iy0,jy0); |
947 | dz00 = _mm_sub_ps(iz0,jz0); |
948 | dx10 = _mm_sub_ps(ix1,jx0); |
949 | dy10 = _mm_sub_ps(iy1,jy0); |
950 | dz10 = _mm_sub_ps(iz1,jz0); |
951 | dx20 = _mm_sub_ps(ix2,jx0); |
952 | dy20 = _mm_sub_ps(iy2,jy0); |
953 | dz20 = _mm_sub_ps(iz2,jz0); |
954 | dx30 = _mm_sub_ps(ix3,jx0); |
955 | dy30 = _mm_sub_ps(iy3,jy0); |
956 | dz30 = _mm_sub_ps(iz3,jz0); |
957 | |
958 | /* Calculate squared distance and things based on it */ |
959 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
960 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
961 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
962 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
963 | |
964 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
965 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
966 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
967 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
968 | |
969 | /* Load parameters for j particles */ |
970 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
971 | charge+jnrC+0,charge+jnrD+0); |
972 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
973 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
974 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
975 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
976 | |
977 | fjx0 = _mm_setzero_ps(); |
978 | fjy0 = _mm_setzero_ps(); |
979 | fjz0 = _mm_setzero_ps(); |
980 | |
981 | /************************** |
982 | * CALCULATE INTERACTIONS * |
983 | **************************/ |
984 | |
985 | r00 = _mm_mul_ps(rsq00,rinv00); |
986 | |
987 | /* Compute parameters for interactions between i and j atoms */ |
988 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
989 | vdwparam+vdwioffset0+vdwjidx0B, |
990 | vdwparam+vdwioffset0+vdwjidx0C, |
991 | vdwparam+vdwioffset0+vdwjidx0D, |
992 | &c6_00,&c12_00); |
993 | |
994 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
995 | rt = _mm_mul_ps(r00,vftabscale); |
996 | vfitab = _mm_cvttps_epi32(rt); |
997 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
998 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
999 | |
1000 | /* CUBIC SPLINE TABLE DISPERSION */ |
1001 | vfitab = _mm_add_epi32(vfitab,ifour); |
1002 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1003 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1004 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1005 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1006 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1007 | Heps = _mm_mul_ps(vfeps,H); |
1008 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1009 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1010 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1011 | |
1012 | /* CUBIC SPLINE TABLE REPULSION */ |
1013 | vfitab = _mm_add_epi32(vfitab,ifour); |
1014 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1015 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1016 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1017 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1018 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1019 | Heps = _mm_mul_ps(vfeps,H); |
1020 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1021 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1022 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1023 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1024 | |
1025 | fscal = fvdw; |
1026 | |
1027 | /* Calculate temporary vectorial force */ |
1028 | tx = _mm_mul_ps(fscal,dx00); |
1029 | ty = _mm_mul_ps(fscal,dy00); |
1030 | tz = _mm_mul_ps(fscal,dz00); |
1031 | |
1032 | /* Update vectorial force */ |
1033 | fix0 = _mm_add_ps(fix0,tx); |
1034 | fiy0 = _mm_add_ps(fiy0,ty); |
1035 | fiz0 = _mm_add_ps(fiz0,tz); |
1036 | |
1037 | fjx0 = _mm_add_ps(fjx0,tx); |
1038 | fjy0 = _mm_add_ps(fjy0,ty); |
1039 | fjz0 = _mm_add_ps(fjz0,tz); |
1040 | |
1041 | /************************** |
1042 | * CALCULATE INTERACTIONS * |
1043 | **************************/ |
1044 | |
1045 | r10 = _mm_mul_ps(rsq10,rinv10); |
1046 | |
1047 | /* Compute parameters for interactions between i and j atoms */ |
1048 | qq10 = _mm_mul_ps(iq1,jq0); |
1049 | |
1050 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1051 | rt = _mm_mul_ps(r10,vftabscale); |
1052 | vfitab = _mm_cvttps_epi32(rt); |
1053 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1054 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1055 | |
1056 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1057 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1058 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1059 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1060 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1061 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1062 | Heps = _mm_mul_ps(vfeps,H); |
1063 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1064 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1065 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1066 | |
1067 | fscal = felec; |
1068 | |
1069 | /* Calculate temporary vectorial force */ |
1070 | tx = _mm_mul_ps(fscal,dx10); |
1071 | ty = _mm_mul_ps(fscal,dy10); |
1072 | tz = _mm_mul_ps(fscal,dz10); |
1073 | |
1074 | /* Update vectorial force */ |
1075 | fix1 = _mm_add_ps(fix1,tx); |
1076 | fiy1 = _mm_add_ps(fiy1,ty); |
1077 | fiz1 = _mm_add_ps(fiz1,tz); |
1078 | |
1079 | fjx0 = _mm_add_ps(fjx0,tx); |
1080 | fjy0 = _mm_add_ps(fjy0,ty); |
1081 | fjz0 = _mm_add_ps(fjz0,tz); |
1082 | |
1083 | /************************** |
1084 | * CALCULATE INTERACTIONS * |
1085 | **************************/ |
1086 | |
1087 | r20 = _mm_mul_ps(rsq20,rinv20); |
1088 | |
1089 | /* Compute parameters for interactions between i and j atoms */ |
1090 | qq20 = _mm_mul_ps(iq2,jq0); |
1091 | |
1092 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1093 | rt = _mm_mul_ps(r20,vftabscale); |
1094 | vfitab = _mm_cvttps_epi32(rt); |
1095 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1096 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1097 | |
1098 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1099 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1100 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1101 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1102 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1103 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1104 | Heps = _mm_mul_ps(vfeps,H); |
1105 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1106 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1107 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1108 | |
1109 | fscal = felec; |
1110 | |
1111 | /* Calculate temporary vectorial force */ |
1112 | tx = _mm_mul_ps(fscal,dx20); |
1113 | ty = _mm_mul_ps(fscal,dy20); |
1114 | tz = _mm_mul_ps(fscal,dz20); |
1115 | |
1116 | /* Update vectorial force */ |
1117 | fix2 = _mm_add_ps(fix2,tx); |
1118 | fiy2 = _mm_add_ps(fiy2,ty); |
1119 | fiz2 = _mm_add_ps(fiz2,tz); |
1120 | |
1121 | fjx0 = _mm_add_ps(fjx0,tx); |
1122 | fjy0 = _mm_add_ps(fjy0,ty); |
1123 | fjz0 = _mm_add_ps(fjz0,tz); |
1124 | |
1125 | /************************** |
1126 | * CALCULATE INTERACTIONS * |
1127 | **************************/ |
1128 | |
1129 | r30 = _mm_mul_ps(rsq30,rinv30); |
1130 | |
1131 | /* Compute parameters for interactions between i and j atoms */ |
1132 | qq30 = _mm_mul_ps(iq3,jq0); |
1133 | |
1134 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1135 | rt = _mm_mul_ps(r30,vftabscale); |
1136 | vfitab = _mm_cvttps_epi32(rt); |
1137 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1138 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1139 | |
1140 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1141 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1142 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1143 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1144 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1145 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1146 | Heps = _mm_mul_ps(vfeps,H); |
1147 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1148 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1149 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
1150 | |
1151 | fscal = felec; |
1152 | |
1153 | /* Calculate temporary vectorial force */ |
1154 | tx = _mm_mul_ps(fscal,dx30); |
1155 | ty = _mm_mul_ps(fscal,dy30); |
1156 | tz = _mm_mul_ps(fscal,dz30); |
1157 | |
1158 | /* Update vectorial force */ |
1159 | fix3 = _mm_add_ps(fix3,tx); |
1160 | fiy3 = _mm_add_ps(fiy3,ty); |
1161 | fiz3 = _mm_add_ps(fiz3,tz); |
1162 | |
1163 | fjx0 = _mm_add_ps(fjx0,tx); |
1164 | fjy0 = _mm_add_ps(fjy0,ty); |
1165 | fjz0 = _mm_add_ps(fjz0,tz); |
1166 | |
1167 | fjptrA = f+j_coord_offsetA; |
1168 | fjptrB = f+j_coord_offsetB; |
1169 | fjptrC = f+j_coord_offsetC; |
1170 | fjptrD = f+j_coord_offsetD; |
1171 | |
1172 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1173 | |
1174 | /* Inner loop uses 165 flops */ |
1175 | } |
1176 | |
1177 | if(jidx<j_index_end) |
1178 | { |
1179 | |
1180 | /* Get j neighbor index, and coordinate index */ |
1181 | jnrlistA = jjnr[jidx]; |
1182 | jnrlistB = jjnr[jidx+1]; |
1183 | jnrlistC = jjnr[jidx+2]; |
1184 | jnrlistD = jjnr[jidx+3]; |
1185 | /* Sign of each element will be negative for non-real atoms. |
1186 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1187 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1188 | */ |
1189 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1190 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1191 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1192 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1193 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1194 | j_coord_offsetA = DIM3*jnrA; |
1195 | j_coord_offsetB = DIM3*jnrB; |
1196 | j_coord_offsetC = DIM3*jnrC; |
1197 | j_coord_offsetD = DIM3*jnrD; |
1198 | |
1199 | /* load j atom coordinates */ |
1200 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1201 | x+j_coord_offsetC,x+j_coord_offsetD, |
1202 | &jx0,&jy0,&jz0); |
1203 | |
1204 | /* Calculate displacement vector */ |
1205 | dx00 = _mm_sub_ps(ix0,jx0); |
1206 | dy00 = _mm_sub_ps(iy0,jy0); |
1207 | dz00 = _mm_sub_ps(iz0,jz0); |
1208 | dx10 = _mm_sub_ps(ix1,jx0); |
1209 | dy10 = _mm_sub_ps(iy1,jy0); |
1210 | dz10 = _mm_sub_ps(iz1,jz0); |
1211 | dx20 = _mm_sub_ps(ix2,jx0); |
1212 | dy20 = _mm_sub_ps(iy2,jy0); |
1213 | dz20 = _mm_sub_ps(iz2,jz0); |
1214 | dx30 = _mm_sub_ps(ix3,jx0); |
1215 | dy30 = _mm_sub_ps(iy3,jy0); |
1216 | dz30 = _mm_sub_ps(iz3,jz0); |
1217 | |
1218 | /* Calculate squared distance and things based on it */ |
1219 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1220 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1221 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1222 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1223 | |
1224 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1225 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1226 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1227 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1228 | |
1229 | /* Load parameters for j particles */ |
1230 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1231 | charge+jnrC+0,charge+jnrD+0); |
1232 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1233 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1234 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1235 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1236 | |
1237 | fjx0 = _mm_setzero_ps(); |
1238 | fjy0 = _mm_setzero_ps(); |
1239 | fjz0 = _mm_setzero_ps(); |
1240 | |
1241 | /************************** |
1242 | * CALCULATE INTERACTIONS * |
1243 | **************************/ |
1244 | |
1245 | r00 = _mm_mul_ps(rsq00,rinv00); |
1246 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1247 | |
1248 | /* Compute parameters for interactions between i and j atoms */ |
1249 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1250 | vdwparam+vdwioffset0+vdwjidx0B, |
1251 | vdwparam+vdwioffset0+vdwjidx0C, |
1252 | vdwparam+vdwioffset0+vdwjidx0D, |
1253 | &c6_00,&c12_00); |
1254 | |
1255 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1256 | rt = _mm_mul_ps(r00,vftabscale); |
1257 | vfitab = _mm_cvttps_epi32(rt); |
1258 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1259 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1260 | |
1261 | /* CUBIC SPLINE TABLE DISPERSION */ |
1262 | vfitab = _mm_add_epi32(vfitab,ifour); |
1263 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1264 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1265 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1266 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1267 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1268 | Heps = _mm_mul_ps(vfeps,H); |
1269 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1270 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1271 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1272 | |
1273 | /* CUBIC SPLINE TABLE REPULSION */ |
1274 | vfitab = _mm_add_epi32(vfitab,ifour); |
1275 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1276 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1277 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1278 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1279 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1280 | Heps = _mm_mul_ps(vfeps,H); |
1281 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1282 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1283 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1284 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1285 | |
1286 | fscal = fvdw; |
1287 | |
1288 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1289 | |
1290 | /* Calculate temporary vectorial force */ |
1291 | tx = _mm_mul_ps(fscal,dx00); |
1292 | ty = _mm_mul_ps(fscal,dy00); |
1293 | tz = _mm_mul_ps(fscal,dz00); |
1294 | |
1295 | /* Update vectorial force */ |
1296 | fix0 = _mm_add_ps(fix0,tx); |
1297 | fiy0 = _mm_add_ps(fiy0,ty); |
1298 | fiz0 = _mm_add_ps(fiz0,tz); |
1299 | |
1300 | fjx0 = _mm_add_ps(fjx0,tx); |
1301 | fjy0 = _mm_add_ps(fjy0,ty); |
1302 | fjz0 = _mm_add_ps(fjz0,tz); |
1303 | |
1304 | /************************** |
1305 | * CALCULATE INTERACTIONS * |
1306 | **************************/ |
1307 | |
1308 | r10 = _mm_mul_ps(rsq10,rinv10); |
1309 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1310 | |
1311 | /* Compute parameters for interactions between i and j atoms */ |
1312 | qq10 = _mm_mul_ps(iq1,jq0); |
1313 | |
1314 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1315 | rt = _mm_mul_ps(r10,vftabscale); |
1316 | vfitab = _mm_cvttps_epi32(rt); |
1317 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1318 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1319 | |
1320 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1321 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1322 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1323 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1324 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1325 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1326 | Heps = _mm_mul_ps(vfeps,H); |
1327 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1328 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1329 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1330 | |
1331 | fscal = felec; |
1332 | |
1333 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1334 | |
1335 | /* Calculate temporary vectorial force */ |
1336 | tx = _mm_mul_ps(fscal,dx10); |
1337 | ty = _mm_mul_ps(fscal,dy10); |
1338 | tz = _mm_mul_ps(fscal,dz10); |
1339 | |
1340 | /* Update vectorial force */ |
1341 | fix1 = _mm_add_ps(fix1,tx); |
1342 | fiy1 = _mm_add_ps(fiy1,ty); |
1343 | fiz1 = _mm_add_ps(fiz1,tz); |
1344 | |
1345 | fjx0 = _mm_add_ps(fjx0,tx); |
1346 | fjy0 = _mm_add_ps(fjy0,ty); |
1347 | fjz0 = _mm_add_ps(fjz0,tz); |
1348 | |
1349 | /************************** |
1350 | * CALCULATE INTERACTIONS * |
1351 | **************************/ |
1352 | |
1353 | r20 = _mm_mul_ps(rsq20,rinv20); |
1354 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1355 | |
1356 | /* Compute parameters for interactions between i and j atoms */ |
1357 | qq20 = _mm_mul_ps(iq2,jq0); |
1358 | |
1359 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1360 | rt = _mm_mul_ps(r20,vftabscale); |
1361 | vfitab = _mm_cvttps_epi32(rt); |
1362 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1363 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1364 | |
1365 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1366 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1367 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1368 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1369 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1370 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1371 | Heps = _mm_mul_ps(vfeps,H); |
1372 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1373 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1374 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1375 | |
1376 | fscal = felec; |
1377 | |
1378 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1379 | |
1380 | /* Calculate temporary vectorial force */ |
1381 | tx = _mm_mul_ps(fscal,dx20); |
1382 | ty = _mm_mul_ps(fscal,dy20); |
1383 | tz = _mm_mul_ps(fscal,dz20); |
1384 | |
1385 | /* Update vectorial force */ |
1386 | fix2 = _mm_add_ps(fix2,tx); |
1387 | fiy2 = _mm_add_ps(fiy2,ty); |
1388 | fiz2 = _mm_add_ps(fiz2,tz); |
1389 | |
1390 | fjx0 = _mm_add_ps(fjx0,tx); |
1391 | fjy0 = _mm_add_ps(fjy0,ty); |
1392 | fjz0 = _mm_add_ps(fjz0,tz); |
1393 | |
1394 | /************************** |
1395 | * CALCULATE INTERACTIONS * |
1396 | **************************/ |
1397 | |
1398 | r30 = _mm_mul_ps(rsq30,rinv30); |
1399 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1400 | |
1401 | /* Compute parameters for interactions between i and j atoms */ |
1402 | qq30 = _mm_mul_ps(iq3,jq0); |
1403 | |
1404 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1405 | rt = _mm_mul_ps(r30,vftabscale); |
1406 | vfitab = _mm_cvttps_epi32(rt); |
1407 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1408 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1409 | |
1410 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1411 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1412 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1413 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1414 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1415 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1416 | Heps = _mm_mul_ps(vfeps,H); |
1417 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1418 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1419 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
1420 | |
1421 | fscal = felec; |
1422 | |
1423 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1424 | |
1425 | /* Calculate temporary vectorial force */ |
1426 | tx = _mm_mul_ps(fscal,dx30); |
1427 | ty = _mm_mul_ps(fscal,dy30); |
1428 | tz = _mm_mul_ps(fscal,dz30); |
1429 | |
1430 | /* Update vectorial force */ |
1431 | fix3 = _mm_add_ps(fix3,tx); |
1432 | fiy3 = _mm_add_ps(fiy3,ty); |
1433 | fiz3 = _mm_add_ps(fiz3,tz); |
1434 | |
1435 | fjx0 = _mm_add_ps(fjx0,tx); |
1436 | fjy0 = _mm_add_ps(fjy0,ty); |
1437 | fjz0 = _mm_add_ps(fjz0,tz); |
1438 | |
1439 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1440 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1441 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1442 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1443 | |
1444 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1445 | |
1446 | /* Inner loop uses 169 flops */ |
1447 | } |
1448 | |
1449 | /* End of innermost loop */ |
1450 | |
1451 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1452 | f+i_coord_offset,fshift+i_shift_offset); |
1453 | |
1454 | /* Increment number of inner iterations */ |
1455 | inneriter += j_index_end - j_index_start; |
1456 | |
1457 | /* Outer loop uses 24 flops */ |
1458 | } |
1459 | |
1460 | /* Increment number of outer iterations */ |
1461 | outeriter += nri; |
1462 | |
1463 | /* Update outer/inner flops */ |
1464 | |
1465 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*169)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *169; |
1466 | } |