File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwNone_GeomW3P1_sse4_1_single.c |
Location: | line 691, 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_VdwNone_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: None |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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 vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | __m128i vfitab; |
99 | __m128i ifour = _mm_set1_epi32(4); |
100 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
101 | real *vftab; |
102 | __m128 dummy_mask,cutoff_mask; |
103 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
104 | __m128 one = _mm_set1_ps(1.0); |
105 | __m128 two = _mm_set1_ps(2.0); |
106 | x = xx[0]; |
107 | f = ff[0]; |
108 | |
109 | nri = nlist->nri; |
110 | iinr = nlist->iinr; |
111 | jindex = nlist->jindex; |
112 | jjnr = nlist->jjnr; |
113 | shiftidx = nlist->shift; |
114 | gid = nlist->gid; |
115 | shiftvec = fr->shift_vec[0]; |
116 | fshift = fr->fshift[0]; |
117 | facel = _mm_set1_ps(fr->epsfac); |
118 | charge = mdatoms->chargeA; |
119 | |
120 | vftab = kernel_data->table_elec->data; |
121 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
122 | |
123 | /* Setup water-specific parameters */ |
124 | inr = nlist->iinr[0]; |
125 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
126 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
127 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
128 | |
129 | /* Avoid stupid compiler warnings */ |
130 | jnrA = jnrB = jnrC = jnrD = 0; |
131 | j_coord_offsetA = 0; |
132 | j_coord_offsetB = 0; |
133 | j_coord_offsetC = 0; |
134 | j_coord_offsetD = 0; |
135 | |
136 | outeriter = 0; |
137 | inneriter = 0; |
138 | |
139 | for(iidx=0;iidx<4*DIM3;iidx++) |
140 | { |
141 | scratch[iidx] = 0.0; |
142 | } |
143 | |
144 | /* Start outer loop over neighborlists */ |
145 | for(iidx=0; iidx<nri; iidx++) |
146 | { |
147 | /* Load shift vector for this list */ |
148 | i_shift_offset = DIM3*shiftidx[iidx]; |
149 | |
150 | /* Load limits for loop over neighbors */ |
151 | j_index_start = jindex[iidx]; |
152 | j_index_end = jindex[iidx+1]; |
153 | |
154 | /* Get outer coordinate index */ |
155 | inr = iinr[iidx]; |
156 | i_coord_offset = DIM3*inr; |
157 | |
158 | /* Load i particle coords and add shift vector */ |
159 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
160 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
161 | |
162 | fix0 = _mm_setzero_ps(); |
163 | fiy0 = _mm_setzero_ps(); |
164 | fiz0 = _mm_setzero_ps(); |
165 | fix1 = _mm_setzero_ps(); |
166 | fiy1 = _mm_setzero_ps(); |
167 | fiz1 = _mm_setzero_ps(); |
168 | fix2 = _mm_setzero_ps(); |
169 | fiy2 = _mm_setzero_ps(); |
170 | fiz2 = _mm_setzero_ps(); |
171 | |
172 | /* Reset potential sums */ |
173 | velecsum = _mm_setzero_ps(); |
174 | |
175 | /* Start inner kernel loop */ |
176 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
177 | { |
178 | |
179 | /* Get j neighbor index, and coordinate index */ |
180 | jnrA = jjnr[jidx]; |
181 | jnrB = jjnr[jidx+1]; |
182 | jnrC = jjnr[jidx+2]; |
183 | jnrD = jjnr[jidx+3]; |
184 | j_coord_offsetA = DIM3*jnrA; |
185 | j_coord_offsetB = DIM3*jnrB; |
186 | j_coord_offsetC = DIM3*jnrC; |
187 | j_coord_offsetD = DIM3*jnrD; |
188 | |
189 | /* load j atom coordinates */ |
190 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
191 | x+j_coord_offsetC,x+j_coord_offsetD, |
192 | &jx0,&jy0,&jz0); |
193 | |
194 | /* Calculate displacement vector */ |
195 | dx00 = _mm_sub_ps(ix0,jx0); |
196 | dy00 = _mm_sub_ps(iy0,jy0); |
197 | dz00 = _mm_sub_ps(iz0,jz0); |
198 | dx10 = _mm_sub_ps(ix1,jx0); |
199 | dy10 = _mm_sub_ps(iy1,jy0); |
200 | dz10 = _mm_sub_ps(iz1,jz0); |
201 | dx20 = _mm_sub_ps(ix2,jx0); |
202 | dy20 = _mm_sub_ps(iy2,jy0); |
203 | dz20 = _mm_sub_ps(iz2,jz0); |
204 | |
205 | /* Calculate squared distance and things based on it */ |
206 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
207 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
208 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
209 | |
210 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
211 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
212 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
213 | |
214 | /* Load parameters for j particles */ |
215 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
216 | charge+jnrC+0,charge+jnrD+0); |
217 | |
218 | fjx0 = _mm_setzero_ps(); |
219 | fjy0 = _mm_setzero_ps(); |
220 | fjz0 = _mm_setzero_ps(); |
221 | |
222 | /************************** |
223 | * CALCULATE INTERACTIONS * |
224 | **************************/ |
225 | |
226 | r00 = _mm_mul_ps(rsq00,rinv00); |
227 | |
228 | /* Compute parameters for interactions between i and j atoms */ |
229 | qq00 = _mm_mul_ps(iq0,jq0); |
230 | |
231 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
232 | rt = _mm_mul_ps(r00,vftabscale); |
233 | vfitab = _mm_cvttps_epi32(rt); |
234 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
235 | vfitab = _mm_slli_epi32(vfitab,2); |
236 | |
237 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
238 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
239 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
240 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
241 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
242 | _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); |
243 | Heps = _mm_mul_ps(vfeps,H); |
244 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
245 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
246 | velec = _mm_mul_ps(qq00,VV); |
247 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
248 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
249 | |
250 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
251 | velecsum = _mm_add_ps(velecsum,velec); |
252 | |
253 | fscal = felec; |
254 | |
255 | /* Calculate temporary vectorial force */ |
256 | tx = _mm_mul_ps(fscal,dx00); |
257 | ty = _mm_mul_ps(fscal,dy00); |
258 | tz = _mm_mul_ps(fscal,dz00); |
259 | |
260 | /* Update vectorial force */ |
261 | fix0 = _mm_add_ps(fix0,tx); |
262 | fiy0 = _mm_add_ps(fiy0,ty); |
263 | fiz0 = _mm_add_ps(fiz0,tz); |
264 | |
265 | fjx0 = _mm_add_ps(fjx0,tx); |
266 | fjy0 = _mm_add_ps(fjy0,ty); |
267 | fjz0 = _mm_add_ps(fjz0,tz); |
268 | |
269 | /************************** |
270 | * CALCULATE INTERACTIONS * |
271 | **************************/ |
272 | |
273 | r10 = _mm_mul_ps(rsq10,rinv10); |
274 | |
275 | /* Compute parameters for interactions between i and j atoms */ |
276 | qq10 = _mm_mul_ps(iq1,jq0); |
277 | |
278 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
279 | rt = _mm_mul_ps(r10,vftabscale); |
280 | vfitab = _mm_cvttps_epi32(rt); |
281 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
282 | vfitab = _mm_slli_epi32(vfitab,2); |
283 | |
284 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
285 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
286 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
287 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
288 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
289 | _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); |
290 | Heps = _mm_mul_ps(vfeps,H); |
291 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
292 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
293 | velec = _mm_mul_ps(qq10,VV); |
294 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
295 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
296 | |
297 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
298 | velecsum = _mm_add_ps(velecsum,velec); |
299 | |
300 | fscal = felec; |
301 | |
302 | /* Calculate temporary vectorial force */ |
303 | tx = _mm_mul_ps(fscal,dx10); |
304 | ty = _mm_mul_ps(fscal,dy10); |
305 | tz = _mm_mul_ps(fscal,dz10); |
306 | |
307 | /* Update vectorial force */ |
308 | fix1 = _mm_add_ps(fix1,tx); |
309 | fiy1 = _mm_add_ps(fiy1,ty); |
310 | fiz1 = _mm_add_ps(fiz1,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 | r20 = _mm_mul_ps(rsq20,rinv20); |
321 | |
322 | /* Compute parameters for interactions between i and j atoms */ |
323 | qq20 = _mm_mul_ps(iq2,jq0); |
324 | |
325 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
326 | rt = _mm_mul_ps(r20,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(vfitab,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(qq20,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(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
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,dx20); |
351 | ty = _mm_mul_ps(fscal,dy20); |
352 | tz = _mm_mul_ps(fscal,dz20); |
353 | |
354 | /* Update vectorial force */ |
355 | fix2 = _mm_add_ps(fix2,tx); |
356 | fiy2 = _mm_add_ps(fiy2,ty); |
357 | fiz2 = _mm_add_ps(fiz2,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 | fjptrA = f+j_coord_offsetA; |
364 | fjptrB = f+j_coord_offsetB; |
365 | fjptrC = f+j_coord_offsetC; |
366 | fjptrD = f+j_coord_offsetD; |
367 | |
368 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
369 | |
370 | /* Inner loop uses 129 flops */ |
371 | } |
372 | |
373 | if(jidx<j_index_end) |
374 | { |
375 | |
376 | /* Get j neighbor index, and coordinate index */ |
377 | jnrlistA = jjnr[jidx]; |
378 | jnrlistB = jjnr[jidx+1]; |
379 | jnrlistC = jjnr[jidx+2]; |
380 | jnrlistD = jjnr[jidx+3]; |
381 | /* Sign of each element will be negative for non-real atoms. |
382 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
383 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
384 | */ |
385 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
386 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
387 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
388 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
389 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
390 | j_coord_offsetA = DIM3*jnrA; |
391 | j_coord_offsetB = DIM3*jnrB; |
392 | j_coord_offsetC = DIM3*jnrC; |
393 | j_coord_offsetD = DIM3*jnrD; |
394 | |
395 | /* load j atom coordinates */ |
396 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
397 | x+j_coord_offsetC,x+j_coord_offsetD, |
398 | &jx0,&jy0,&jz0); |
399 | |
400 | /* Calculate displacement vector */ |
401 | dx00 = _mm_sub_ps(ix0,jx0); |
402 | dy00 = _mm_sub_ps(iy0,jy0); |
403 | dz00 = _mm_sub_ps(iz0,jz0); |
404 | dx10 = _mm_sub_ps(ix1,jx0); |
405 | dy10 = _mm_sub_ps(iy1,jy0); |
406 | dz10 = _mm_sub_ps(iz1,jz0); |
407 | dx20 = _mm_sub_ps(ix2,jx0); |
408 | dy20 = _mm_sub_ps(iy2,jy0); |
409 | dz20 = _mm_sub_ps(iz2,jz0); |
410 | |
411 | /* Calculate squared distance and things based on it */ |
412 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
413 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
414 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
415 | |
416 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
417 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
418 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
419 | |
420 | /* Load parameters for j particles */ |
421 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
422 | charge+jnrC+0,charge+jnrD+0); |
423 | |
424 | fjx0 = _mm_setzero_ps(); |
425 | fjy0 = _mm_setzero_ps(); |
426 | fjz0 = _mm_setzero_ps(); |
427 | |
428 | /************************** |
429 | * CALCULATE INTERACTIONS * |
430 | **************************/ |
431 | |
432 | r00 = _mm_mul_ps(rsq00,rinv00); |
433 | r00 = _mm_andnot_ps(dummy_mask,r00); |
434 | |
435 | /* Compute parameters for interactions between i and j atoms */ |
436 | qq00 = _mm_mul_ps(iq0,jq0); |
437 | |
438 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
439 | rt = _mm_mul_ps(r00,vftabscale); |
440 | vfitab = _mm_cvttps_epi32(rt); |
441 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
442 | vfitab = _mm_slli_epi32(vfitab,2); |
443 | |
444 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
445 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
446 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
447 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
448 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
449 | _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); |
450 | Heps = _mm_mul_ps(vfeps,H); |
451 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
452 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
453 | velec = _mm_mul_ps(qq00,VV); |
454 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
455 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
456 | |
457 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
458 | velec = _mm_andnot_ps(dummy_mask,velec); |
459 | velecsum = _mm_add_ps(velecsum,velec); |
460 | |
461 | fscal = felec; |
462 | |
463 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
464 | |
465 | /* Calculate temporary vectorial force */ |
466 | tx = _mm_mul_ps(fscal,dx00); |
467 | ty = _mm_mul_ps(fscal,dy00); |
468 | tz = _mm_mul_ps(fscal,dz00); |
469 | |
470 | /* Update vectorial force */ |
471 | fix0 = _mm_add_ps(fix0,tx); |
472 | fiy0 = _mm_add_ps(fiy0,ty); |
473 | fiz0 = _mm_add_ps(fiz0,tz); |
474 | |
475 | fjx0 = _mm_add_ps(fjx0,tx); |
476 | fjy0 = _mm_add_ps(fjy0,ty); |
477 | fjz0 = _mm_add_ps(fjz0,tz); |
478 | |
479 | /************************** |
480 | * CALCULATE INTERACTIONS * |
481 | **************************/ |
482 | |
483 | r10 = _mm_mul_ps(rsq10,rinv10); |
484 | r10 = _mm_andnot_ps(dummy_mask,r10); |
485 | |
486 | /* Compute parameters for interactions between i and j atoms */ |
487 | qq10 = _mm_mul_ps(iq1,jq0); |
488 | |
489 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
490 | rt = _mm_mul_ps(r10,vftabscale); |
491 | vfitab = _mm_cvttps_epi32(rt); |
492 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
493 | vfitab = _mm_slli_epi32(vfitab,2); |
494 | |
495 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
496 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
497 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
498 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
499 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
500 | _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); |
501 | Heps = _mm_mul_ps(vfeps,H); |
502 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
503 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
504 | velec = _mm_mul_ps(qq10,VV); |
505 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
506 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
507 | |
508 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
509 | velec = _mm_andnot_ps(dummy_mask,velec); |
510 | velecsum = _mm_add_ps(velecsum,velec); |
511 | |
512 | fscal = felec; |
513 | |
514 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
515 | |
516 | /* Calculate temporary vectorial force */ |
517 | tx = _mm_mul_ps(fscal,dx10); |
518 | ty = _mm_mul_ps(fscal,dy10); |
519 | tz = _mm_mul_ps(fscal,dz10); |
520 | |
521 | /* Update vectorial force */ |
522 | fix1 = _mm_add_ps(fix1,tx); |
523 | fiy1 = _mm_add_ps(fiy1,ty); |
524 | fiz1 = _mm_add_ps(fiz1,tz); |
525 | |
526 | fjx0 = _mm_add_ps(fjx0,tx); |
527 | fjy0 = _mm_add_ps(fjy0,ty); |
528 | fjz0 = _mm_add_ps(fjz0,tz); |
529 | |
530 | /************************** |
531 | * CALCULATE INTERACTIONS * |
532 | **************************/ |
533 | |
534 | r20 = _mm_mul_ps(rsq20,rinv20); |
535 | r20 = _mm_andnot_ps(dummy_mask,r20); |
536 | |
537 | /* Compute parameters for interactions between i and j atoms */ |
538 | qq20 = _mm_mul_ps(iq2,jq0); |
539 | |
540 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
541 | rt = _mm_mul_ps(r20,vftabscale); |
542 | vfitab = _mm_cvttps_epi32(rt); |
543 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
544 | vfitab = _mm_slli_epi32(vfitab,2); |
545 | |
546 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
547 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
548 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
549 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
550 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
551 | _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); |
552 | Heps = _mm_mul_ps(vfeps,H); |
553 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
554 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
555 | velec = _mm_mul_ps(qq20,VV); |
556 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
557 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
558 | |
559 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
560 | velec = _mm_andnot_ps(dummy_mask,velec); |
561 | velecsum = _mm_add_ps(velecsum,velec); |
562 | |
563 | fscal = felec; |
564 | |
565 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
566 | |
567 | /* Calculate temporary vectorial force */ |
568 | tx = _mm_mul_ps(fscal,dx20); |
569 | ty = _mm_mul_ps(fscal,dy20); |
570 | tz = _mm_mul_ps(fscal,dz20); |
571 | |
572 | /* Update vectorial force */ |
573 | fix2 = _mm_add_ps(fix2,tx); |
574 | fiy2 = _mm_add_ps(fiy2,ty); |
575 | fiz2 = _mm_add_ps(fiz2,tz); |
576 | |
577 | fjx0 = _mm_add_ps(fjx0,tx); |
578 | fjy0 = _mm_add_ps(fjy0,ty); |
579 | fjz0 = _mm_add_ps(fjz0,tz); |
580 | |
581 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
582 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
583 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
584 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
585 | |
586 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
587 | |
588 | /* Inner loop uses 132 flops */ |
589 | } |
590 | |
591 | /* End of innermost loop */ |
592 | |
593 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
594 | f+i_coord_offset,fshift+i_shift_offset); |
595 | |
596 | ggid = gid[iidx]; |
597 | /* Update potential energies */ |
598 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
599 | |
600 | /* Increment number of inner iterations */ |
601 | inneriter += j_index_end - j_index_start; |
602 | |
603 | /* Outer loop uses 19 flops */ |
604 | } |
605 | |
606 | /* Increment number of outer iterations */ |
607 | outeriter += nri; |
608 | |
609 | /* Update outer/inner flops */ |
610 | |
611 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*132)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*19 + inneriter *132; |
612 | } |
613 | /* |
614 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse4_1_single |
615 | * Electrostatics interaction: CubicSplineTable |
616 | * VdW interaction: None |
617 | * Geometry: Water3-Particle |
618 | * Calculate force/pot: Force |
619 | */ |
620 | void |
621 | nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse4_1_single |
622 | (t_nblist * gmx_restrict nlist, |
623 | rvec * gmx_restrict xx, |
624 | rvec * gmx_restrict ff, |
625 | t_forcerec * gmx_restrict fr, |
626 | t_mdatoms * gmx_restrict mdatoms, |
627 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
628 | t_nrnb * gmx_restrict nrnb) |
629 | { |
630 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
631 | * just 0 for non-waters. |
632 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
633 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
634 | */ |
635 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
636 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
637 | int jnrA,jnrB,jnrC,jnrD; |
638 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
639 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
640 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
641 | real rcutoff_scalar; |
642 | real *shiftvec,*fshift,*x,*f; |
643 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
644 | real scratch[4*DIM3]; |
645 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
646 | int vdwioffset0; |
647 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
648 | int vdwioffset1; |
649 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
650 | int vdwioffset2; |
651 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
652 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
653 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
654 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
655 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
656 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
657 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
658 | real *charge; |
659 | __m128i vfitab; |
660 | __m128i ifour = _mm_set1_epi32(4); |
661 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
662 | real *vftab; |
663 | __m128 dummy_mask,cutoff_mask; |
664 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
665 | __m128 one = _mm_set1_ps(1.0); |
666 | __m128 two = _mm_set1_ps(2.0); |
667 | x = xx[0]; |
668 | f = ff[0]; |
669 | |
670 | nri = nlist->nri; |
671 | iinr = nlist->iinr; |
672 | jindex = nlist->jindex; |
673 | jjnr = nlist->jjnr; |
674 | shiftidx = nlist->shift; |
675 | gid = nlist->gid; |
676 | shiftvec = fr->shift_vec[0]; |
677 | fshift = fr->fshift[0]; |
678 | facel = _mm_set1_ps(fr->epsfac); |
679 | charge = mdatoms->chargeA; |
680 | |
681 | vftab = kernel_data->table_elec->data; |
682 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
683 | |
684 | /* Setup water-specific parameters */ |
685 | inr = nlist->iinr[0]; |
686 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
687 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
688 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
689 | |
690 | /* Avoid stupid compiler warnings */ |
691 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
692 | j_coord_offsetA = 0; |
693 | j_coord_offsetB = 0; |
694 | j_coord_offsetC = 0; |
695 | j_coord_offsetD = 0; |
696 | |
697 | outeriter = 0; |
698 | inneriter = 0; |
699 | |
700 | for(iidx=0;iidx<4*DIM3;iidx++) |
701 | { |
702 | scratch[iidx] = 0.0; |
703 | } |
704 | |
705 | /* Start outer loop over neighborlists */ |
706 | for(iidx=0; iidx<nri; iidx++) |
707 | { |
708 | /* Load shift vector for this list */ |
709 | i_shift_offset = DIM3*shiftidx[iidx]; |
710 | |
711 | /* Load limits for loop over neighbors */ |
712 | j_index_start = jindex[iidx]; |
713 | j_index_end = jindex[iidx+1]; |
714 | |
715 | /* Get outer coordinate index */ |
716 | inr = iinr[iidx]; |
717 | i_coord_offset = DIM3*inr; |
718 | |
719 | /* Load i particle coords and add shift vector */ |
720 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
721 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
722 | |
723 | fix0 = _mm_setzero_ps(); |
724 | fiy0 = _mm_setzero_ps(); |
725 | fiz0 = _mm_setzero_ps(); |
726 | fix1 = _mm_setzero_ps(); |
727 | fiy1 = _mm_setzero_ps(); |
728 | fiz1 = _mm_setzero_ps(); |
729 | fix2 = _mm_setzero_ps(); |
730 | fiy2 = _mm_setzero_ps(); |
731 | fiz2 = _mm_setzero_ps(); |
732 | |
733 | /* Start inner kernel loop */ |
734 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
735 | { |
736 | |
737 | /* Get j neighbor index, and coordinate index */ |
738 | jnrA = jjnr[jidx]; |
739 | jnrB = jjnr[jidx+1]; |
740 | jnrC = jjnr[jidx+2]; |
741 | jnrD = jjnr[jidx+3]; |
742 | j_coord_offsetA = DIM3*jnrA; |
743 | j_coord_offsetB = DIM3*jnrB; |
744 | j_coord_offsetC = DIM3*jnrC; |
745 | j_coord_offsetD = DIM3*jnrD; |
746 | |
747 | /* load j atom coordinates */ |
748 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
749 | x+j_coord_offsetC,x+j_coord_offsetD, |
750 | &jx0,&jy0,&jz0); |
751 | |
752 | /* Calculate displacement vector */ |
753 | dx00 = _mm_sub_ps(ix0,jx0); |
754 | dy00 = _mm_sub_ps(iy0,jy0); |
755 | dz00 = _mm_sub_ps(iz0,jz0); |
756 | dx10 = _mm_sub_ps(ix1,jx0); |
757 | dy10 = _mm_sub_ps(iy1,jy0); |
758 | dz10 = _mm_sub_ps(iz1,jz0); |
759 | dx20 = _mm_sub_ps(ix2,jx0); |
760 | dy20 = _mm_sub_ps(iy2,jy0); |
761 | dz20 = _mm_sub_ps(iz2,jz0); |
762 | |
763 | /* Calculate squared distance and things based on it */ |
764 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
765 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
766 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
767 | |
768 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
769 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
770 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
771 | |
772 | /* Load parameters for j particles */ |
773 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
774 | charge+jnrC+0,charge+jnrD+0); |
775 | |
776 | fjx0 = _mm_setzero_ps(); |
777 | fjy0 = _mm_setzero_ps(); |
778 | fjz0 = _mm_setzero_ps(); |
779 | |
780 | /************************** |
781 | * CALCULATE INTERACTIONS * |
782 | **************************/ |
783 | |
784 | r00 = _mm_mul_ps(rsq00,rinv00); |
785 | |
786 | /* Compute parameters for interactions between i and j atoms */ |
787 | qq00 = _mm_mul_ps(iq0,jq0); |
788 | |
789 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
790 | rt = _mm_mul_ps(r00,vftabscale); |
791 | vfitab = _mm_cvttps_epi32(rt); |
792 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
793 | vfitab = _mm_slli_epi32(vfitab,2); |
794 | |
795 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
796 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
797 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
798 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
799 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
800 | _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); |
801 | Heps = _mm_mul_ps(vfeps,H); |
802 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
803 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
804 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
805 | |
806 | fscal = felec; |
807 | |
808 | /* Calculate temporary vectorial force */ |
809 | tx = _mm_mul_ps(fscal,dx00); |
810 | ty = _mm_mul_ps(fscal,dy00); |
811 | tz = _mm_mul_ps(fscal,dz00); |
812 | |
813 | /* Update vectorial force */ |
814 | fix0 = _mm_add_ps(fix0,tx); |
815 | fiy0 = _mm_add_ps(fiy0,ty); |
816 | fiz0 = _mm_add_ps(fiz0,tz); |
817 | |
818 | fjx0 = _mm_add_ps(fjx0,tx); |
819 | fjy0 = _mm_add_ps(fjy0,ty); |
820 | fjz0 = _mm_add_ps(fjz0,tz); |
821 | |
822 | /************************** |
823 | * CALCULATE INTERACTIONS * |
824 | **************************/ |
825 | |
826 | r10 = _mm_mul_ps(rsq10,rinv10); |
827 | |
828 | /* Compute parameters for interactions between i and j atoms */ |
829 | qq10 = _mm_mul_ps(iq1,jq0); |
830 | |
831 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
832 | rt = _mm_mul_ps(r10,vftabscale); |
833 | vfitab = _mm_cvttps_epi32(rt); |
834 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
835 | vfitab = _mm_slli_epi32(vfitab,2); |
836 | |
837 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
838 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
839 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
840 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
841 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
842 | _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); |
843 | Heps = _mm_mul_ps(vfeps,H); |
844 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
845 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
846 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
847 | |
848 | fscal = felec; |
849 | |
850 | /* Calculate temporary vectorial force */ |
851 | tx = _mm_mul_ps(fscal,dx10); |
852 | ty = _mm_mul_ps(fscal,dy10); |
853 | tz = _mm_mul_ps(fscal,dz10); |
854 | |
855 | /* Update vectorial force */ |
856 | fix1 = _mm_add_ps(fix1,tx); |
857 | fiy1 = _mm_add_ps(fiy1,ty); |
858 | fiz1 = _mm_add_ps(fiz1,tz); |
859 | |
860 | fjx0 = _mm_add_ps(fjx0,tx); |
861 | fjy0 = _mm_add_ps(fjy0,ty); |
862 | fjz0 = _mm_add_ps(fjz0,tz); |
863 | |
864 | /************************** |
865 | * CALCULATE INTERACTIONS * |
866 | **************************/ |
867 | |
868 | r20 = _mm_mul_ps(rsq20,rinv20); |
869 | |
870 | /* Compute parameters for interactions between i and j atoms */ |
871 | qq20 = _mm_mul_ps(iq2,jq0); |
872 | |
873 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
874 | rt = _mm_mul_ps(r20,vftabscale); |
875 | vfitab = _mm_cvttps_epi32(rt); |
876 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
877 | vfitab = _mm_slli_epi32(vfitab,2); |
878 | |
879 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
880 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
881 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
882 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
883 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
884 | _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); |
885 | Heps = _mm_mul_ps(vfeps,H); |
886 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
887 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
888 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
889 | |
890 | fscal = felec; |
891 | |
892 | /* Calculate temporary vectorial force */ |
893 | tx = _mm_mul_ps(fscal,dx20); |
894 | ty = _mm_mul_ps(fscal,dy20); |
895 | tz = _mm_mul_ps(fscal,dz20); |
896 | |
897 | /* Update vectorial force */ |
898 | fix2 = _mm_add_ps(fix2,tx); |
899 | fiy2 = _mm_add_ps(fiy2,ty); |
900 | fiz2 = _mm_add_ps(fiz2,tz); |
901 | |
902 | fjx0 = _mm_add_ps(fjx0,tx); |
903 | fjy0 = _mm_add_ps(fjy0,ty); |
904 | fjz0 = _mm_add_ps(fjz0,tz); |
905 | |
906 | fjptrA = f+j_coord_offsetA; |
907 | fjptrB = f+j_coord_offsetB; |
908 | fjptrC = f+j_coord_offsetC; |
909 | fjptrD = f+j_coord_offsetD; |
910 | |
911 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
912 | |
913 | /* Inner loop uses 117 flops */ |
914 | } |
915 | |
916 | if(jidx<j_index_end) |
917 | { |
918 | |
919 | /* Get j neighbor index, and coordinate index */ |
920 | jnrlistA = jjnr[jidx]; |
921 | jnrlistB = jjnr[jidx+1]; |
922 | jnrlistC = jjnr[jidx+2]; |
923 | jnrlistD = jjnr[jidx+3]; |
924 | /* Sign of each element will be negative for non-real atoms. |
925 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
926 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
927 | */ |
928 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
929 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
930 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
931 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
932 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
933 | j_coord_offsetA = DIM3*jnrA; |
934 | j_coord_offsetB = DIM3*jnrB; |
935 | j_coord_offsetC = DIM3*jnrC; |
936 | j_coord_offsetD = DIM3*jnrD; |
937 | |
938 | /* load j atom coordinates */ |
939 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
940 | x+j_coord_offsetC,x+j_coord_offsetD, |
941 | &jx0,&jy0,&jz0); |
942 | |
943 | /* Calculate displacement vector */ |
944 | dx00 = _mm_sub_ps(ix0,jx0); |
945 | dy00 = _mm_sub_ps(iy0,jy0); |
946 | dz00 = _mm_sub_ps(iz0,jz0); |
947 | dx10 = _mm_sub_ps(ix1,jx0); |
948 | dy10 = _mm_sub_ps(iy1,jy0); |
949 | dz10 = _mm_sub_ps(iz1,jz0); |
950 | dx20 = _mm_sub_ps(ix2,jx0); |
951 | dy20 = _mm_sub_ps(iy2,jy0); |
952 | dz20 = _mm_sub_ps(iz2,jz0); |
953 | |
954 | /* Calculate squared distance and things based on it */ |
955 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
956 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
957 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
958 | |
959 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
960 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
961 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
962 | |
963 | /* Load parameters for j particles */ |
964 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
965 | charge+jnrC+0,charge+jnrD+0); |
966 | |
967 | fjx0 = _mm_setzero_ps(); |
968 | fjy0 = _mm_setzero_ps(); |
969 | fjz0 = _mm_setzero_ps(); |
970 | |
971 | /************************** |
972 | * CALCULATE INTERACTIONS * |
973 | **************************/ |
974 | |
975 | r00 = _mm_mul_ps(rsq00,rinv00); |
976 | r00 = _mm_andnot_ps(dummy_mask,r00); |
977 | |
978 | /* Compute parameters for interactions between i and j atoms */ |
979 | qq00 = _mm_mul_ps(iq0,jq0); |
980 | |
981 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
982 | rt = _mm_mul_ps(r00,vftabscale); |
983 | vfitab = _mm_cvttps_epi32(rt); |
984 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
985 | vfitab = _mm_slli_epi32(vfitab,2); |
986 | |
987 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
988 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
989 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
990 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
991 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
992 | _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); |
993 | Heps = _mm_mul_ps(vfeps,H); |
994 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
995 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
996 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
997 | |
998 | fscal = felec; |
999 | |
1000 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1001 | |
1002 | /* Calculate temporary vectorial force */ |
1003 | tx = _mm_mul_ps(fscal,dx00); |
1004 | ty = _mm_mul_ps(fscal,dy00); |
1005 | tz = _mm_mul_ps(fscal,dz00); |
1006 | |
1007 | /* Update vectorial force */ |
1008 | fix0 = _mm_add_ps(fix0,tx); |
1009 | fiy0 = _mm_add_ps(fiy0,ty); |
1010 | fiz0 = _mm_add_ps(fiz0,tz); |
1011 | |
1012 | fjx0 = _mm_add_ps(fjx0,tx); |
1013 | fjy0 = _mm_add_ps(fjy0,ty); |
1014 | fjz0 = _mm_add_ps(fjz0,tz); |
1015 | |
1016 | /************************** |
1017 | * CALCULATE INTERACTIONS * |
1018 | **************************/ |
1019 | |
1020 | r10 = _mm_mul_ps(rsq10,rinv10); |
1021 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1022 | |
1023 | /* Compute parameters for interactions between i and j atoms */ |
1024 | qq10 = _mm_mul_ps(iq1,jq0); |
1025 | |
1026 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1027 | rt = _mm_mul_ps(r10,vftabscale); |
1028 | vfitab = _mm_cvttps_epi32(rt); |
1029 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1030 | vfitab = _mm_slli_epi32(vfitab,2); |
1031 | |
1032 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1033 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1034 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1035 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1036 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1037 | _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); |
1038 | Heps = _mm_mul_ps(vfeps,H); |
1039 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1040 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1041 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1042 | |
1043 | fscal = felec; |
1044 | |
1045 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1046 | |
1047 | /* Calculate temporary vectorial force */ |
1048 | tx = _mm_mul_ps(fscal,dx10); |
1049 | ty = _mm_mul_ps(fscal,dy10); |
1050 | tz = _mm_mul_ps(fscal,dz10); |
1051 | |
1052 | /* Update vectorial force */ |
1053 | fix1 = _mm_add_ps(fix1,tx); |
1054 | fiy1 = _mm_add_ps(fiy1,ty); |
1055 | fiz1 = _mm_add_ps(fiz1,tz); |
1056 | |
1057 | fjx0 = _mm_add_ps(fjx0,tx); |
1058 | fjy0 = _mm_add_ps(fjy0,ty); |
1059 | fjz0 = _mm_add_ps(fjz0,tz); |
1060 | |
1061 | /************************** |
1062 | * CALCULATE INTERACTIONS * |
1063 | **************************/ |
1064 | |
1065 | r20 = _mm_mul_ps(rsq20,rinv20); |
1066 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1067 | |
1068 | /* Compute parameters for interactions between i and j atoms */ |
1069 | qq20 = _mm_mul_ps(iq2,jq0); |
1070 | |
1071 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1072 | rt = _mm_mul_ps(r20,vftabscale); |
1073 | vfitab = _mm_cvttps_epi32(rt); |
1074 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1075 | vfitab = _mm_slli_epi32(vfitab,2); |
1076 | |
1077 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1078 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1079 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1080 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1081 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1082 | _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); |
1083 | Heps = _mm_mul_ps(vfeps,H); |
1084 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1085 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1086 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1087 | |
1088 | fscal = felec; |
1089 | |
1090 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1091 | |
1092 | /* Calculate temporary vectorial force */ |
1093 | tx = _mm_mul_ps(fscal,dx20); |
1094 | ty = _mm_mul_ps(fscal,dy20); |
1095 | tz = _mm_mul_ps(fscal,dz20); |
1096 | |
1097 | /* Update vectorial force */ |
1098 | fix2 = _mm_add_ps(fix2,tx); |
1099 | fiy2 = _mm_add_ps(fiy2,ty); |
1100 | fiz2 = _mm_add_ps(fiz2,tz); |
1101 | |
1102 | fjx0 = _mm_add_ps(fjx0,tx); |
1103 | fjy0 = _mm_add_ps(fjy0,ty); |
1104 | fjz0 = _mm_add_ps(fjz0,tz); |
1105 | |
1106 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1107 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1108 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1109 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1110 | |
1111 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1112 | |
1113 | /* Inner loop uses 120 flops */ |
1114 | } |
1115 | |
1116 | /* End of innermost loop */ |
1117 | |
1118 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1119 | f+i_coord_offset,fshift+i_shift_offset); |
1120 | |
1121 | /* Increment number of inner iterations */ |
1122 | inneriter += j_index_end - j_index_start; |
1123 | |
1124 | /* Outer loop uses 18 flops */ |
1125 | } |
1126 | |
1127 | /* Increment number of outer iterations */ |
1128 | outeriter += nri; |
1129 | |
1130 | /* Update outer/inner flops */ |
1131 | |
1132 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*18 + inneriter *120; |
1133 | } |