File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse4_1_single.c |
Location: | line 146, 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_ElecRF_VdwCSTab_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRF_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 | krf = _mm_set1_ps(fr->ic->k_rf); |
129 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
130 | crf = _mm_set1_ps(fr->ic->c_rf); |
131 | nvdwtype = fr->ntype; |
132 | vdwparam = fr->nbfp; |
133 | vdwtype = mdatoms->typeA; |
134 | |
135 | vftab = kernel_data->table_vdw->data; |
136 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
137 | |
138 | /* Setup water-specific parameters */ |
139 | inr = nlist->iinr[0]; |
140 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
141 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
142 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
143 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
144 | |
145 | /* Avoid stupid compiler warnings */ |
146 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
147 | j_coord_offsetA = 0; |
148 | j_coord_offsetB = 0; |
149 | j_coord_offsetC = 0; |
150 | j_coord_offsetD = 0; |
151 | |
152 | outeriter = 0; |
153 | inneriter = 0; |
154 | |
155 | for(iidx=0;iidx<4*DIM3;iidx++) |
156 | { |
157 | scratch[iidx] = 0.0; |
158 | } |
159 | |
160 | /* Start outer loop over neighborlists */ |
161 | for(iidx=0; iidx<nri; iidx++) |
162 | { |
163 | /* Load shift vector for this list */ |
164 | i_shift_offset = DIM3*shiftidx[iidx]; |
165 | |
166 | /* Load limits for loop over neighbors */ |
167 | j_index_start = jindex[iidx]; |
168 | j_index_end = jindex[iidx+1]; |
169 | |
170 | /* Get outer coordinate index */ |
171 | inr = iinr[iidx]; |
172 | i_coord_offset = DIM3*inr; |
173 | |
174 | /* Load i particle coords and add shift vector */ |
175 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
176 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
177 | |
178 | fix0 = _mm_setzero_ps(); |
179 | fiy0 = _mm_setzero_ps(); |
180 | fiz0 = _mm_setzero_ps(); |
181 | fix1 = _mm_setzero_ps(); |
182 | fiy1 = _mm_setzero_ps(); |
183 | fiz1 = _mm_setzero_ps(); |
184 | fix2 = _mm_setzero_ps(); |
185 | fiy2 = _mm_setzero_ps(); |
186 | fiz2 = _mm_setzero_ps(); |
187 | fix3 = _mm_setzero_ps(); |
188 | fiy3 = _mm_setzero_ps(); |
189 | fiz3 = _mm_setzero_ps(); |
190 | |
191 | /* Reset potential sums */ |
192 | velecsum = _mm_setzero_ps(); |
193 | vvdwsum = _mm_setzero_ps(); |
194 | |
195 | /* Start inner kernel loop */ |
196 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
197 | { |
198 | |
199 | /* Get j neighbor index, and coordinate index */ |
200 | jnrA = jjnr[jidx]; |
201 | jnrB = jjnr[jidx+1]; |
202 | jnrC = jjnr[jidx+2]; |
203 | jnrD = jjnr[jidx+3]; |
204 | j_coord_offsetA = DIM3*jnrA; |
205 | j_coord_offsetB = DIM3*jnrB; |
206 | j_coord_offsetC = DIM3*jnrC; |
207 | j_coord_offsetD = DIM3*jnrD; |
208 | |
209 | /* load j atom coordinates */ |
210 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
211 | x+j_coord_offsetC,x+j_coord_offsetD, |
212 | &jx0,&jy0,&jz0); |
213 | |
214 | /* Calculate displacement vector */ |
215 | dx00 = _mm_sub_ps(ix0,jx0); |
216 | dy00 = _mm_sub_ps(iy0,jy0); |
217 | dz00 = _mm_sub_ps(iz0,jz0); |
218 | dx10 = _mm_sub_ps(ix1,jx0); |
219 | dy10 = _mm_sub_ps(iy1,jy0); |
220 | dz10 = _mm_sub_ps(iz1,jz0); |
221 | dx20 = _mm_sub_ps(ix2,jx0); |
222 | dy20 = _mm_sub_ps(iy2,jy0); |
223 | dz20 = _mm_sub_ps(iz2,jz0); |
224 | dx30 = _mm_sub_ps(ix3,jx0); |
225 | dy30 = _mm_sub_ps(iy3,jy0); |
226 | dz30 = _mm_sub_ps(iz3,jz0); |
227 | |
228 | /* Calculate squared distance and things based on it */ |
229 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
230 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
231 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
232 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
233 | |
234 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
235 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
236 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
237 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
238 | |
239 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
240 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
241 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
242 | |
243 | /* Load parameters for j particles */ |
244 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
245 | charge+jnrC+0,charge+jnrD+0); |
246 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
247 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
248 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
249 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
250 | |
251 | fjx0 = _mm_setzero_ps(); |
252 | fjy0 = _mm_setzero_ps(); |
253 | fjz0 = _mm_setzero_ps(); |
254 | |
255 | /************************** |
256 | * CALCULATE INTERACTIONS * |
257 | **************************/ |
258 | |
259 | r00 = _mm_mul_ps(rsq00,rinv00); |
260 | |
261 | /* Compute parameters for interactions between i and j atoms */ |
262 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
263 | vdwparam+vdwioffset0+vdwjidx0B, |
264 | vdwparam+vdwioffset0+vdwjidx0C, |
265 | vdwparam+vdwioffset0+vdwjidx0D, |
266 | &c6_00,&c12_00); |
267 | |
268 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
269 | rt = _mm_mul_ps(r00,vftabscale); |
270 | vfitab = _mm_cvttps_epi32(rt); |
271 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
272 | vfitab = _mm_slli_epi32(vfitab,3); |
273 | |
274 | /* CUBIC SPLINE TABLE DISPERSION */ |
275 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
276 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
277 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
278 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
279 | _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); |
280 | Heps = _mm_mul_ps(vfeps,H); |
281 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
282 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
283 | vvdw6 = _mm_mul_ps(c6_00,VV); |
284 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
285 | fvdw6 = _mm_mul_ps(c6_00,FF); |
286 | |
287 | /* CUBIC SPLINE TABLE REPULSION */ |
288 | vfitab = _mm_add_epi32(vfitab,ifour); |
289 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
290 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
291 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
292 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
293 | _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); |
294 | Heps = _mm_mul_ps(vfeps,H); |
295 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
296 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
297 | vvdw12 = _mm_mul_ps(c12_00,VV); |
298 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
299 | fvdw12 = _mm_mul_ps(c12_00,FF); |
300 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
301 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
302 | |
303 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
304 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
305 | |
306 | fscal = fvdw; |
307 | |
308 | /* Calculate temporary vectorial force */ |
309 | tx = _mm_mul_ps(fscal,dx00); |
310 | ty = _mm_mul_ps(fscal,dy00); |
311 | tz = _mm_mul_ps(fscal,dz00); |
312 | |
313 | /* Update vectorial force */ |
314 | fix0 = _mm_add_ps(fix0,tx); |
315 | fiy0 = _mm_add_ps(fiy0,ty); |
316 | fiz0 = _mm_add_ps(fiz0,tz); |
317 | |
318 | fjx0 = _mm_add_ps(fjx0,tx); |
319 | fjy0 = _mm_add_ps(fjy0,ty); |
320 | fjz0 = _mm_add_ps(fjz0,tz); |
321 | |
322 | /************************** |
323 | * CALCULATE INTERACTIONS * |
324 | **************************/ |
325 | |
326 | /* Compute parameters for interactions between i and j atoms */ |
327 | qq10 = _mm_mul_ps(iq1,jq0); |
328 | |
329 | /* REACTION-FIELD ELECTROSTATICS */ |
330 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
331 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
332 | |
333 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
334 | velecsum = _mm_add_ps(velecsum,velec); |
335 | |
336 | fscal = felec; |
337 | |
338 | /* Calculate temporary vectorial force */ |
339 | tx = _mm_mul_ps(fscal,dx10); |
340 | ty = _mm_mul_ps(fscal,dy10); |
341 | tz = _mm_mul_ps(fscal,dz10); |
342 | |
343 | /* Update vectorial force */ |
344 | fix1 = _mm_add_ps(fix1,tx); |
345 | fiy1 = _mm_add_ps(fiy1,ty); |
346 | fiz1 = _mm_add_ps(fiz1,tz); |
347 | |
348 | fjx0 = _mm_add_ps(fjx0,tx); |
349 | fjy0 = _mm_add_ps(fjy0,ty); |
350 | fjz0 = _mm_add_ps(fjz0,tz); |
351 | |
352 | /************************** |
353 | * CALCULATE INTERACTIONS * |
354 | **************************/ |
355 | |
356 | /* Compute parameters for interactions between i and j atoms */ |
357 | qq20 = _mm_mul_ps(iq2,jq0); |
358 | |
359 | /* REACTION-FIELD ELECTROSTATICS */ |
360 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
361 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
362 | |
363 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
364 | velecsum = _mm_add_ps(velecsum,velec); |
365 | |
366 | fscal = felec; |
367 | |
368 | /* Calculate temporary vectorial force */ |
369 | tx = _mm_mul_ps(fscal,dx20); |
370 | ty = _mm_mul_ps(fscal,dy20); |
371 | tz = _mm_mul_ps(fscal,dz20); |
372 | |
373 | /* Update vectorial force */ |
374 | fix2 = _mm_add_ps(fix2,tx); |
375 | fiy2 = _mm_add_ps(fiy2,ty); |
376 | fiz2 = _mm_add_ps(fiz2,tz); |
377 | |
378 | fjx0 = _mm_add_ps(fjx0,tx); |
379 | fjy0 = _mm_add_ps(fjy0,ty); |
380 | fjz0 = _mm_add_ps(fjz0,tz); |
381 | |
382 | /************************** |
383 | * CALCULATE INTERACTIONS * |
384 | **************************/ |
385 | |
386 | /* Compute parameters for interactions between i and j atoms */ |
387 | qq30 = _mm_mul_ps(iq3,jq0); |
388 | |
389 | /* REACTION-FIELD ELECTROSTATICS */ |
390 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
391 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
392 | |
393 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
394 | velecsum = _mm_add_ps(velecsum,velec); |
395 | |
396 | fscal = felec; |
397 | |
398 | /* Calculate temporary vectorial force */ |
399 | tx = _mm_mul_ps(fscal,dx30); |
400 | ty = _mm_mul_ps(fscal,dy30); |
401 | tz = _mm_mul_ps(fscal,dz30); |
402 | |
403 | /* Update vectorial force */ |
404 | fix3 = _mm_add_ps(fix3,tx); |
405 | fiy3 = _mm_add_ps(fiy3,ty); |
406 | fiz3 = _mm_add_ps(fiz3,tz); |
407 | |
408 | fjx0 = _mm_add_ps(fjx0,tx); |
409 | fjy0 = _mm_add_ps(fjy0,ty); |
410 | fjz0 = _mm_add_ps(fjz0,tz); |
411 | |
412 | fjptrA = f+j_coord_offsetA; |
413 | fjptrB = f+j_coord_offsetB; |
414 | fjptrC = f+j_coord_offsetC; |
415 | fjptrD = f+j_coord_offsetD; |
416 | |
417 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
418 | |
419 | /* Inner loop uses 152 flops */ |
420 | } |
421 | |
422 | if(jidx<j_index_end) |
423 | { |
424 | |
425 | /* Get j neighbor index, and coordinate index */ |
426 | jnrlistA = jjnr[jidx]; |
427 | jnrlistB = jjnr[jidx+1]; |
428 | jnrlistC = jjnr[jidx+2]; |
429 | jnrlistD = jjnr[jidx+3]; |
430 | /* Sign of each element will be negative for non-real atoms. |
431 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
432 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
433 | */ |
434 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
435 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
436 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
437 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
438 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
439 | j_coord_offsetA = DIM3*jnrA; |
440 | j_coord_offsetB = DIM3*jnrB; |
441 | j_coord_offsetC = DIM3*jnrC; |
442 | j_coord_offsetD = DIM3*jnrD; |
443 | |
444 | /* load j atom coordinates */ |
445 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
446 | x+j_coord_offsetC,x+j_coord_offsetD, |
447 | &jx0,&jy0,&jz0); |
448 | |
449 | /* Calculate displacement vector */ |
450 | dx00 = _mm_sub_ps(ix0,jx0); |
451 | dy00 = _mm_sub_ps(iy0,jy0); |
452 | dz00 = _mm_sub_ps(iz0,jz0); |
453 | dx10 = _mm_sub_ps(ix1,jx0); |
454 | dy10 = _mm_sub_ps(iy1,jy0); |
455 | dz10 = _mm_sub_ps(iz1,jz0); |
456 | dx20 = _mm_sub_ps(ix2,jx0); |
457 | dy20 = _mm_sub_ps(iy2,jy0); |
458 | dz20 = _mm_sub_ps(iz2,jz0); |
459 | dx30 = _mm_sub_ps(ix3,jx0); |
460 | dy30 = _mm_sub_ps(iy3,jy0); |
461 | dz30 = _mm_sub_ps(iz3,jz0); |
462 | |
463 | /* Calculate squared distance and things based on it */ |
464 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
465 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
466 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
467 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
468 | |
469 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
470 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
471 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
472 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
473 | |
474 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
475 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
476 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
477 | |
478 | /* Load parameters for j particles */ |
479 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
480 | charge+jnrC+0,charge+jnrD+0); |
481 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
482 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
483 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
484 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
485 | |
486 | fjx0 = _mm_setzero_ps(); |
487 | fjy0 = _mm_setzero_ps(); |
488 | fjz0 = _mm_setzero_ps(); |
489 | |
490 | /************************** |
491 | * CALCULATE INTERACTIONS * |
492 | **************************/ |
493 | |
494 | r00 = _mm_mul_ps(rsq00,rinv00); |
495 | r00 = _mm_andnot_ps(dummy_mask,r00); |
496 | |
497 | /* Compute parameters for interactions between i and j atoms */ |
498 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
499 | vdwparam+vdwioffset0+vdwjidx0B, |
500 | vdwparam+vdwioffset0+vdwjidx0C, |
501 | vdwparam+vdwioffset0+vdwjidx0D, |
502 | &c6_00,&c12_00); |
503 | |
504 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
505 | rt = _mm_mul_ps(r00,vftabscale); |
506 | vfitab = _mm_cvttps_epi32(rt); |
507 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
508 | vfitab = _mm_slli_epi32(vfitab,3); |
509 | |
510 | /* CUBIC SPLINE TABLE DISPERSION */ |
511 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
512 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
513 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
514 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
515 | _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); |
516 | Heps = _mm_mul_ps(vfeps,H); |
517 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
518 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
519 | vvdw6 = _mm_mul_ps(c6_00,VV); |
520 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
521 | fvdw6 = _mm_mul_ps(c6_00,FF); |
522 | |
523 | /* CUBIC SPLINE TABLE REPULSION */ |
524 | vfitab = _mm_add_epi32(vfitab,ifour); |
525 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
526 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
527 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
528 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
529 | _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); |
530 | Heps = _mm_mul_ps(vfeps,H); |
531 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
532 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
533 | vvdw12 = _mm_mul_ps(c12_00,VV); |
534 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
535 | fvdw12 = _mm_mul_ps(c12_00,FF); |
536 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
537 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
538 | |
539 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
540 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
541 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
542 | |
543 | fscal = fvdw; |
544 | |
545 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
546 | |
547 | /* Calculate temporary vectorial force */ |
548 | tx = _mm_mul_ps(fscal,dx00); |
549 | ty = _mm_mul_ps(fscal,dy00); |
550 | tz = _mm_mul_ps(fscal,dz00); |
551 | |
552 | /* Update vectorial force */ |
553 | fix0 = _mm_add_ps(fix0,tx); |
554 | fiy0 = _mm_add_ps(fiy0,ty); |
555 | fiz0 = _mm_add_ps(fiz0,tz); |
556 | |
557 | fjx0 = _mm_add_ps(fjx0,tx); |
558 | fjy0 = _mm_add_ps(fjy0,ty); |
559 | fjz0 = _mm_add_ps(fjz0,tz); |
560 | |
561 | /************************** |
562 | * CALCULATE INTERACTIONS * |
563 | **************************/ |
564 | |
565 | /* Compute parameters for interactions between i and j atoms */ |
566 | qq10 = _mm_mul_ps(iq1,jq0); |
567 | |
568 | /* REACTION-FIELD ELECTROSTATICS */ |
569 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
570 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
571 | |
572 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
573 | velec = _mm_andnot_ps(dummy_mask,velec); |
574 | velecsum = _mm_add_ps(velecsum,velec); |
575 | |
576 | fscal = felec; |
577 | |
578 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
579 | |
580 | /* Calculate temporary vectorial force */ |
581 | tx = _mm_mul_ps(fscal,dx10); |
582 | ty = _mm_mul_ps(fscal,dy10); |
583 | tz = _mm_mul_ps(fscal,dz10); |
584 | |
585 | /* Update vectorial force */ |
586 | fix1 = _mm_add_ps(fix1,tx); |
587 | fiy1 = _mm_add_ps(fiy1,ty); |
588 | fiz1 = _mm_add_ps(fiz1,tz); |
589 | |
590 | fjx0 = _mm_add_ps(fjx0,tx); |
591 | fjy0 = _mm_add_ps(fjy0,ty); |
592 | fjz0 = _mm_add_ps(fjz0,tz); |
593 | |
594 | /************************** |
595 | * CALCULATE INTERACTIONS * |
596 | **************************/ |
597 | |
598 | /* Compute parameters for interactions between i and j atoms */ |
599 | qq20 = _mm_mul_ps(iq2,jq0); |
600 | |
601 | /* REACTION-FIELD ELECTROSTATICS */ |
602 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
603 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
604 | |
605 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
606 | velec = _mm_andnot_ps(dummy_mask,velec); |
607 | velecsum = _mm_add_ps(velecsum,velec); |
608 | |
609 | fscal = felec; |
610 | |
611 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
612 | |
613 | /* Calculate temporary vectorial force */ |
614 | tx = _mm_mul_ps(fscal,dx20); |
615 | ty = _mm_mul_ps(fscal,dy20); |
616 | tz = _mm_mul_ps(fscal,dz20); |
617 | |
618 | /* Update vectorial force */ |
619 | fix2 = _mm_add_ps(fix2,tx); |
620 | fiy2 = _mm_add_ps(fiy2,ty); |
621 | fiz2 = _mm_add_ps(fiz2,tz); |
622 | |
623 | fjx0 = _mm_add_ps(fjx0,tx); |
624 | fjy0 = _mm_add_ps(fjy0,ty); |
625 | fjz0 = _mm_add_ps(fjz0,tz); |
626 | |
627 | /************************** |
628 | * CALCULATE INTERACTIONS * |
629 | **************************/ |
630 | |
631 | /* Compute parameters for interactions between i and j atoms */ |
632 | qq30 = _mm_mul_ps(iq3,jq0); |
633 | |
634 | /* REACTION-FIELD ELECTROSTATICS */ |
635 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
636 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
637 | |
638 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
639 | velec = _mm_andnot_ps(dummy_mask,velec); |
640 | velecsum = _mm_add_ps(velecsum,velec); |
641 | |
642 | fscal = felec; |
643 | |
644 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
645 | |
646 | /* Calculate temporary vectorial force */ |
647 | tx = _mm_mul_ps(fscal,dx30); |
648 | ty = _mm_mul_ps(fscal,dy30); |
649 | tz = _mm_mul_ps(fscal,dz30); |
650 | |
651 | /* Update vectorial force */ |
652 | fix3 = _mm_add_ps(fix3,tx); |
653 | fiy3 = _mm_add_ps(fiy3,ty); |
654 | fiz3 = _mm_add_ps(fiz3,tz); |
655 | |
656 | fjx0 = _mm_add_ps(fjx0,tx); |
657 | fjy0 = _mm_add_ps(fjy0,ty); |
658 | fjz0 = _mm_add_ps(fjz0,tz); |
659 | |
660 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
661 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
662 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
663 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
664 | |
665 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
666 | |
667 | /* Inner loop uses 153 flops */ |
668 | } |
669 | |
670 | /* End of innermost loop */ |
671 | |
672 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
673 | f+i_coord_offset,fshift+i_shift_offset); |
674 | |
675 | ggid = gid[iidx]; |
676 | /* Update potential energies */ |
677 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
678 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
679 | |
680 | /* Increment number of inner iterations */ |
681 | inneriter += j_index_end - j_index_start; |
682 | |
683 | /* Outer loop uses 26 flops */ |
684 | } |
685 | |
686 | /* Increment number of outer iterations */ |
687 | outeriter += nri; |
688 | |
689 | /* Update outer/inner flops */ |
690 | |
691 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*153)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *153; |
692 | } |
693 | /* |
694 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single |
695 | * Electrostatics interaction: ReactionField |
696 | * VdW interaction: CubicSplineTable |
697 | * Geometry: Water4-Particle |
698 | * Calculate force/pot: Force |
699 | */ |
700 | void |
701 | nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single |
702 | (t_nblist * gmx_restrict nlist, |
703 | rvec * gmx_restrict xx, |
704 | rvec * gmx_restrict ff, |
705 | t_forcerec * gmx_restrict fr, |
706 | t_mdatoms * gmx_restrict mdatoms, |
707 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
708 | t_nrnb * gmx_restrict nrnb) |
709 | { |
710 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
711 | * just 0 for non-waters. |
712 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
713 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
714 | */ |
715 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
716 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
717 | int jnrA,jnrB,jnrC,jnrD; |
718 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
719 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
720 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
721 | real rcutoff_scalar; |
722 | real *shiftvec,*fshift,*x,*f; |
723 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
724 | real scratch[4*DIM3]; |
725 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
726 | int vdwioffset0; |
727 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
728 | int vdwioffset1; |
729 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
730 | int vdwioffset2; |
731 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
732 | int vdwioffset3; |
733 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
734 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
735 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
736 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
737 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
738 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
739 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
740 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
741 | real *charge; |
742 | int nvdwtype; |
743 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
744 | int *vdwtype; |
745 | real *vdwparam; |
746 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
747 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
748 | __m128i vfitab; |
749 | __m128i ifour = _mm_set1_epi32(4); |
750 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
751 | real *vftab; |
752 | __m128 dummy_mask,cutoff_mask; |
753 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
754 | __m128 one = _mm_set1_ps(1.0); |
755 | __m128 two = _mm_set1_ps(2.0); |
756 | x = xx[0]; |
757 | f = ff[0]; |
758 | |
759 | nri = nlist->nri; |
760 | iinr = nlist->iinr; |
761 | jindex = nlist->jindex; |
762 | jjnr = nlist->jjnr; |
763 | shiftidx = nlist->shift; |
764 | gid = nlist->gid; |
765 | shiftvec = fr->shift_vec[0]; |
766 | fshift = fr->fshift[0]; |
767 | facel = _mm_set1_ps(fr->epsfac); |
768 | charge = mdatoms->chargeA; |
769 | krf = _mm_set1_ps(fr->ic->k_rf); |
770 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
771 | crf = _mm_set1_ps(fr->ic->c_rf); |
772 | nvdwtype = fr->ntype; |
773 | vdwparam = fr->nbfp; |
774 | vdwtype = mdatoms->typeA; |
775 | |
776 | vftab = kernel_data->table_vdw->data; |
777 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
778 | |
779 | /* Setup water-specific parameters */ |
780 | inr = nlist->iinr[0]; |
781 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
782 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
783 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
784 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
785 | |
786 | /* Avoid stupid compiler warnings */ |
787 | jnrA = jnrB = jnrC = jnrD = 0; |
788 | j_coord_offsetA = 0; |
789 | j_coord_offsetB = 0; |
790 | j_coord_offsetC = 0; |
791 | j_coord_offsetD = 0; |
792 | |
793 | outeriter = 0; |
794 | inneriter = 0; |
795 | |
796 | for(iidx=0;iidx<4*DIM3;iidx++) |
797 | { |
798 | scratch[iidx] = 0.0; |
799 | } |
800 | |
801 | /* Start outer loop over neighborlists */ |
802 | for(iidx=0; iidx<nri; iidx++) |
803 | { |
804 | /* Load shift vector for this list */ |
805 | i_shift_offset = DIM3*shiftidx[iidx]; |
806 | |
807 | /* Load limits for loop over neighbors */ |
808 | j_index_start = jindex[iidx]; |
809 | j_index_end = jindex[iidx+1]; |
810 | |
811 | /* Get outer coordinate index */ |
812 | inr = iinr[iidx]; |
813 | i_coord_offset = DIM3*inr; |
814 | |
815 | /* Load i particle coords and add shift vector */ |
816 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
817 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
818 | |
819 | fix0 = _mm_setzero_ps(); |
820 | fiy0 = _mm_setzero_ps(); |
821 | fiz0 = _mm_setzero_ps(); |
822 | fix1 = _mm_setzero_ps(); |
823 | fiy1 = _mm_setzero_ps(); |
824 | fiz1 = _mm_setzero_ps(); |
825 | fix2 = _mm_setzero_ps(); |
826 | fiy2 = _mm_setzero_ps(); |
827 | fiz2 = _mm_setzero_ps(); |
828 | fix3 = _mm_setzero_ps(); |
829 | fiy3 = _mm_setzero_ps(); |
830 | fiz3 = _mm_setzero_ps(); |
831 | |
832 | /* Start inner kernel loop */ |
833 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
834 | { |
835 | |
836 | /* Get j neighbor index, and coordinate index */ |
837 | jnrA = jjnr[jidx]; |
838 | jnrB = jjnr[jidx+1]; |
839 | jnrC = jjnr[jidx+2]; |
840 | jnrD = jjnr[jidx+3]; |
841 | j_coord_offsetA = DIM3*jnrA; |
842 | j_coord_offsetB = DIM3*jnrB; |
843 | j_coord_offsetC = DIM3*jnrC; |
844 | j_coord_offsetD = DIM3*jnrD; |
845 | |
846 | /* load j atom coordinates */ |
847 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
848 | x+j_coord_offsetC,x+j_coord_offsetD, |
849 | &jx0,&jy0,&jz0); |
850 | |
851 | /* Calculate displacement vector */ |
852 | dx00 = _mm_sub_ps(ix0,jx0); |
853 | dy00 = _mm_sub_ps(iy0,jy0); |
854 | dz00 = _mm_sub_ps(iz0,jz0); |
855 | dx10 = _mm_sub_ps(ix1,jx0); |
856 | dy10 = _mm_sub_ps(iy1,jy0); |
857 | dz10 = _mm_sub_ps(iz1,jz0); |
858 | dx20 = _mm_sub_ps(ix2,jx0); |
859 | dy20 = _mm_sub_ps(iy2,jy0); |
860 | dz20 = _mm_sub_ps(iz2,jz0); |
861 | dx30 = _mm_sub_ps(ix3,jx0); |
862 | dy30 = _mm_sub_ps(iy3,jy0); |
863 | dz30 = _mm_sub_ps(iz3,jz0); |
864 | |
865 | /* Calculate squared distance and things based on it */ |
866 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
867 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
868 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
869 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
870 | |
871 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
872 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
873 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
874 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
875 | |
876 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
877 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
878 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
879 | |
880 | /* Load parameters for j particles */ |
881 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
882 | charge+jnrC+0,charge+jnrD+0); |
883 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
884 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
885 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
886 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
887 | |
888 | fjx0 = _mm_setzero_ps(); |
889 | fjy0 = _mm_setzero_ps(); |
890 | fjz0 = _mm_setzero_ps(); |
891 | |
892 | /************************** |
893 | * CALCULATE INTERACTIONS * |
894 | **************************/ |
895 | |
896 | r00 = _mm_mul_ps(rsq00,rinv00); |
897 | |
898 | /* Compute parameters for interactions between i and j atoms */ |
899 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
900 | vdwparam+vdwioffset0+vdwjidx0B, |
901 | vdwparam+vdwioffset0+vdwjidx0C, |
902 | vdwparam+vdwioffset0+vdwjidx0D, |
903 | &c6_00,&c12_00); |
904 | |
905 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
906 | rt = _mm_mul_ps(r00,vftabscale); |
907 | vfitab = _mm_cvttps_epi32(rt); |
908 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
909 | vfitab = _mm_slli_epi32(vfitab,3); |
910 | |
911 | /* CUBIC SPLINE TABLE DISPERSION */ |
912 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
913 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
914 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
915 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
916 | _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); |
917 | Heps = _mm_mul_ps(vfeps,H); |
918 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
919 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
920 | fvdw6 = _mm_mul_ps(c6_00,FF); |
921 | |
922 | /* CUBIC SPLINE TABLE REPULSION */ |
923 | vfitab = _mm_add_epi32(vfitab,ifour); |
924 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
925 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
926 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
927 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
928 | _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); |
929 | Heps = _mm_mul_ps(vfeps,H); |
930 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
931 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
932 | fvdw12 = _mm_mul_ps(c12_00,FF); |
933 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
934 | |
935 | fscal = fvdw; |
936 | |
937 | /* Calculate temporary vectorial force */ |
938 | tx = _mm_mul_ps(fscal,dx00); |
939 | ty = _mm_mul_ps(fscal,dy00); |
940 | tz = _mm_mul_ps(fscal,dz00); |
941 | |
942 | /* Update vectorial force */ |
943 | fix0 = _mm_add_ps(fix0,tx); |
944 | fiy0 = _mm_add_ps(fiy0,ty); |
945 | fiz0 = _mm_add_ps(fiz0,tz); |
946 | |
947 | fjx0 = _mm_add_ps(fjx0,tx); |
948 | fjy0 = _mm_add_ps(fjy0,ty); |
949 | fjz0 = _mm_add_ps(fjz0,tz); |
950 | |
951 | /************************** |
952 | * CALCULATE INTERACTIONS * |
953 | **************************/ |
954 | |
955 | /* Compute parameters for interactions between i and j atoms */ |
956 | qq10 = _mm_mul_ps(iq1,jq0); |
957 | |
958 | /* REACTION-FIELD ELECTROSTATICS */ |
959 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
960 | |
961 | fscal = felec; |
962 | |
963 | /* Calculate temporary vectorial force */ |
964 | tx = _mm_mul_ps(fscal,dx10); |
965 | ty = _mm_mul_ps(fscal,dy10); |
966 | tz = _mm_mul_ps(fscal,dz10); |
967 | |
968 | /* Update vectorial force */ |
969 | fix1 = _mm_add_ps(fix1,tx); |
970 | fiy1 = _mm_add_ps(fiy1,ty); |
971 | fiz1 = _mm_add_ps(fiz1,tz); |
972 | |
973 | fjx0 = _mm_add_ps(fjx0,tx); |
974 | fjy0 = _mm_add_ps(fjy0,ty); |
975 | fjz0 = _mm_add_ps(fjz0,tz); |
976 | |
977 | /************************** |
978 | * CALCULATE INTERACTIONS * |
979 | **************************/ |
980 | |
981 | /* Compute parameters for interactions between i and j atoms */ |
982 | qq20 = _mm_mul_ps(iq2,jq0); |
983 | |
984 | /* REACTION-FIELD ELECTROSTATICS */ |
985 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
986 | |
987 | fscal = felec; |
988 | |
989 | /* Calculate temporary vectorial force */ |
990 | tx = _mm_mul_ps(fscal,dx20); |
991 | ty = _mm_mul_ps(fscal,dy20); |
992 | tz = _mm_mul_ps(fscal,dz20); |
993 | |
994 | /* Update vectorial force */ |
995 | fix2 = _mm_add_ps(fix2,tx); |
996 | fiy2 = _mm_add_ps(fiy2,ty); |
997 | fiz2 = _mm_add_ps(fiz2,tz); |
998 | |
999 | fjx0 = _mm_add_ps(fjx0,tx); |
1000 | fjy0 = _mm_add_ps(fjy0,ty); |
1001 | fjz0 = _mm_add_ps(fjz0,tz); |
1002 | |
1003 | /************************** |
1004 | * CALCULATE INTERACTIONS * |
1005 | **************************/ |
1006 | |
1007 | /* Compute parameters for interactions between i and j atoms */ |
1008 | qq30 = _mm_mul_ps(iq3,jq0); |
1009 | |
1010 | /* REACTION-FIELD ELECTROSTATICS */ |
1011 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
1012 | |
1013 | fscal = felec; |
1014 | |
1015 | /* Calculate temporary vectorial force */ |
1016 | tx = _mm_mul_ps(fscal,dx30); |
1017 | ty = _mm_mul_ps(fscal,dy30); |
1018 | tz = _mm_mul_ps(fscal,dz30); |
1019 | |
1020 | /* Update vectorial force */ |
1021 | fix3 = _mm_add_ps(fix3,tx); |
1022 | fiy3 = _mm_add_ps(fiy3,ty); |
1023 | fiz3 = _mm_add_ps(fiz3,tz); |
1024 | |
1025 | fjx0 = _mm_add_ps(fjx0,tx); |
1026 | fjy0 = _mm_add_ps(fjy0,ty); |
1027 | fjz0 = _mm_add_ps(fjz0,tz); |
1028 | |
1029 | fjptrA = f+j_coord_offsetA; |
1030 | fjptrB = f+j_coord_offsetB; |
1031 | fjptrC = f+j_coord_offsetC; |
1032 | fjptrD = f+j_coord_offsetD; |
1033 | |
1034 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1035 | |
1036 | /* Inner loop uses 129 flops */ |
1037 | } |
1038 | |
1039 | if(jidx<j_index_end) |
1040 | { |
1041 | |
1042 | /* Get j neighbor index, and coordinate index */ |
1043 | jnrlistA = jjnr[jidx]; |
1044 | jnrlistB = jjnr[jidx+1]; |
1045 | jnrlistC = jjnr[jidx+2]; |
1046 | jnrlistD = jjnr[jidx+3]; |
1047 | /* Sign of each element will be negative for non-real atoms. |
1048 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1049 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1050 | */ |
1051 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1052 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1053 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1054 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1055 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1056 | j_coord_offsetA = DIM3*jnrA; |
1057 | j_coord_offsetB = DIM3*jnrB; |
1058 | j_coord_offsetC = DIM3*jnrC; |
1059 | j_coord_offsetD = DIM3*jnrD; |
1060 | |
1061 | /* load j atom coordinates */ |
1062 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1063 | x+j_coord_offsetC,x+j_coord_offsetD, |
1064 | &jx0,&jy0,&jz0); |
1065 | |
1066 | /* Calculate displacement vector */ |
1067 | dx00 = _mm_sub_ps(ix0,jx0); |
1068 | dy00 = _mm_sub_ps(iy0,jy0); |
1069 | dz00 = _mm_sub_ps(iz0,jz0); |
1070 | dx10 = _mm_sub_ps(ix1,jx0); |
1071 | dy10 = _mm_sub_ps(iy1,jy0); |
1072 | dz10 = _mm_sub_ps(iz1,jz0); |
1073 | dx20 = _mm_sub_ps(ix2,jx0); |
1074 | dy20 = _mm_sub_ps(iy2,jy0); |
1075 | dz20 = _mm_sub_ps(iz2,jz0); |
1076 | dx30 = _mm_sub_ps(ix3,jx0); |
1077 | dy30 = _mm_sub_ps(iy3,jy0); |
1078 | dz30 = _mm_sub_ps(iz3,jz0); |
1079 | |
1080 | /* Calculate squared distance and things based on it */ |
1081 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1082 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1083 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1084 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1085 | |
1086 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1087 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1088 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1089 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1090 | |
1091 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1092 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1093 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1094 | |
1095 | /* Load parameters for j particles */ |
1096 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1097 | charge+jnrC+0,charge+jnrD+0); |
1098 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1099 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1100 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1101 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1102 | |
1103 | fjx0 = _mm_setzero_ps(); |
1104 | fjy0 = _mm_setzero_ps(); |
1105 | fjz0 = _mm_setzero_ps(); |
1106 | |
1107 | /************************** |
1108 | * CALCULATE INTERACTIONS * |
1109 | **************************/ |
1110 | |
1111 | r00 = _mm_mul_ps(rsq00,rinv00); |
1112 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1113 | |
1114 | /* Compute parameters for interactions between i and j atoms */ |
1115 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1116 | vdwparam+vdwioffset0+vdwjidx0B, |
1117 | vdwparam+vdwioffset0+vdwjidx0C, |
1118 | vdwparam+vdwioffset0+vdwjidx0D, |
1119 | &c6_00,&c12_00); |
1120 | |
1121 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1122 | rt = _mm_mul_ps(r00,vftabscale); |
1123 | vfitab = _mm_cvttps_epi32(rt); |
1124 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1125 | vfitab = _mm_slli_epi32(vfitab,3); |
1126 | |
1127 | /* CUBIC SPLINE TABLE DISPERSION */ |
1128 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1129 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1130 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1131 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1132 | _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); |
1133 | Heps = _mm_mul_ps(vfeps,H); |
1134 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1135 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1136 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1137 | |
1138 | /* CUBIC SPLINE TABLE REPULSION */ |
1139 | vfitab = _mm_add_epi32(vfitab,ifour); |
1140 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1141 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1142 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1143 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1144 | _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); |
1145 | Heps = _mm_mul_ps(vfeps,H); |
1146 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1147 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1148 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1149 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1150 | |
1151 | fscal = fvdw; |
1152 | |
1153 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1154 | |
1155 | /* Calculate temporary vectorial force */ |
1156 | tx = _mm_mul_ps(fscal,dx00); |
1157 | ty = _mm_mul_ps(fscal,dy00); |
1158 | tz = _mm_mul_ps(fscal,dz00); |
1159 | |
1160 | /* Update vectorial force */ |
1161 | fix0 = _mm_add_ps(fix0,tx); |
1162 | fiy0 = _mm_add_ps(fiy0,ty); |
1163 | fiz0 = _mm_add_ps(fiz0,tz); |
1164 | |
1165 | fjx0 = _mm_add_ps(fjx0,tx); |
1166 | fjy0 = _mm_add_ps(fjy0,ty); |
1167 | fjz0 = _mm_add_ps(fjz0,tz); |
1168 | |
1169 | /************************** |
1170 | * CALCULATE INTERACTIONS * |
1171 | **************************/ |
1172 | |
1173 | /* Compute parameters for interactions between i and j atoms */ |
1174 | qq10 = _mm_mul_ps(iq1,jq0); |
1175 | |
1176 | /* REACTION-FIELD ELECTROSTATICS */ |
1177 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1178 | |
1179 | fscal = felec; |
1180 | |
1181 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1182 | |
1183 | /* Calculate temporary vectorial force */ |
1184 | tx = _mm_mul_ps(fscal,dx10); |
1185 | ty = _mm_mul_ps(fscal,dy10); |
1186 | tz = _mm_mul_ps(fscal,dz10); |
1187 | |
1188 | /* Update vectorial force */ |
1189 | fix1 = _mm_add_ps(fix1,tx); |
1190 | fiy1 = _mm_add_ps(fiy1,ty); |
1191 | fiz1 = _mm_add_ps(fiz1,tz); |
1192 | |
1193 | fjx0 = _mm_add_ps(fjx0,tx); |
1194 | fjy0 = _mm_add_ps(fjy0,ty); |
1195 | fjz0 = _mm_add_ps(fjz0,tz); |
1196 | |
1197 | /************************** |
1198 | * CALCULATE INTERACTIONS * |
1199 | **************************/ |
1200 | |
1201 | /* Compute parameters for interactions between i and j atoms */ |
1202 | qq20 = _mm_mul_ps(iq2,jq0); |
1203 | |
1204 | /* REACTION-FIELD ELECTROSTATICS */ |
1205 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1206 | |
1207 | fscal = felec; |
1208 | |
1209 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1210 | |
1211 | /* Calculate temporary vectorial force */ |
1212 | tx = _mm_mul_ps(fscal,dx20); |
1213 | ty = _mm_mul_ps(fscal,dy20); |
1214 | tz = _mm_mul_ps(fscal,dz20); |
1215 | |
1216 | /* Update vectorial force */ |
1217 | fix2 = _mm_add_ps(fix2,tx); |
1218 | fiy2 = _mm_add_ps(fiy2,ty); |
1219 | fiz2 = _mm_add_ps(fiz2,tz); |
1220 | |
1221 | fjx0 = _mm_add_ps(fjx0,tx); |
1222 | fjy0 = _mm_add_ps(fjy0,ty); |
1223 | fjz0 = _mm_add_ps(fjz0,tz); |
1224 | |
1225 | /************************** |
1226 | * CALCULATE INTERACTIONS * |
1227 | **************************/ |
1228 | |
1229 | /* Compute parameters for interactions between i and j atoms */ |
1230 | qq30 = _mm_mul_ps(iq3,jq0); |
1231 | |
1232 | /* REACTION-FIELD ELECTROSTATICS */ |
1233 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
1234 | |
1235 | fscal = felec; |
1236 | |
1237 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1238 | |
1239 | /* Calculate temporary vectorial force */ |
1240 | tx = _mm_mul_ps(fscal,dx30); |
1241 | ty = _mm_mul_ps(fscal,dy30); |
1242 | tz = _mm_mul_ps(fscal,dz30); |
1243 | |
1244 | /* Update vectorial force */ |
1245 | fix3 = _mm_add_ps(fix3,tx); |
1246 | fiy3 = _mm_add_ps(fiy3,ty); |
1247 | fiz3 = _mm_add_ps(fiz3,tz); |
1248 | |
1249 | fjx0 = _mm_add_ps(fjx0,tx); |
1250 | fjy0 = _mm_add_ps(fjy0,ty); |
1251 | fjz0 = _mm_add_ps(fjz0,tz); |
1252 | |
1253 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1254 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1255 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1256 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1257 | |
1258 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1259 | |
1260 | /* Inner loop uses 130 flops */ |
1261 | } |
1262 | |
1263 | /* End of innermost loop */ |
1264 | |
1265 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1266 | f+i_coord_offset,fshift+i_shift_offset); |
1267 | |
1268 | /* Increment number of inner iterations */ |
1269 | inneriter += j_index_end - j_index_start; |
1270 | |
1271 | /* Outer loop uses 24 flops */ |
1272 | } |
1273 | |
1274 | /* Increment number of outer iterations */ |
1275 | outeriter += nri; |
1276 | |
1277 | /* Update outer/inner flops */ |
1278 | |
1279 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *130; |
1280 | } |