File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwNone_GeomW4P1_sse4_1_single.c |
Location: | line 577, column 5 |
Description: | Value stored to 'crf' 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 |
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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_VdwNone_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: None |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRF_VdwNone_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 vdwioffset1; |
86 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
87 | int vdwioffset2; |
88 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
89 | int vdwioffset3; |
90 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
94 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
95 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | __m128 dummy_mask,cutoff_mask; |
99 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
100 | __m128 one = _mm_set1_ps(1.0); |
101 | __m128 two = _mm_set1_ps(2.0); |
102 | x = xx[0]; |
103 | f = ff[0]; |
104 | |
105 | nri = nlist->nri; |
106 | iinr = nlist->iinr; |
107 | jindex = nlist->jindex; |
108 | jjnr = nlist->jjnr; |
109 | shiftidx = nlist->shift; |
110 | gid = nlist->gid; |
111 | shiftvec = fr->shift_vec[0]; |
112 | fshift = fr->fshift[0]; |
113 | facel = _mm_set1_ps(fr->epsfac); |
114 | charge = mdatoms->chargeA; |
115 | krf = _mm_set1_ps(fr->ic->k_rf); |
116 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
117 | crf = _mm_set1_ps(fr->ic->c_rf); |
118 | |
119 | /* Setup water-specific parameters */ |
120 | inr = nlist->iinr[0]; |
121 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
122 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
123 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
124 | |
125 | /* Avoid stupid compiler warnings */ |
126 | jnrA = jnrB = jnrC = jnrD = 0; |
127 | j_coord_offsetA = 0; |
128 | j_coord_offsetB = 0; |
129 | j_coord_offsetC = 0; |
130 | j_coord_offsetD = 0; |
131 | |
132 | outeriter = 0; |
133 | inneriter = 0; |
134 | |
135 | for(iidx=0;iidx<4*DIM3;iidx++) |
136 | { |
137 | scratch[iidx] = 0.0; |
138 | } |
139 | |
140 | /* Start outer loop over neighborlists */ |
141 | for(iidx=0; iidx<nri; iidx++) |
142 | { |
143 | /* Load shift vector for this list */ |
144 | i_shift_offset = DIM3*shiftidx[iidx]; |
145 | |
146 | /* Load limits for loop over neighbors */ |
147 | j_index_start = jindex[iidx]; |
148 | j_index_end = jindex[iidx+1]; |
149 | |
150 | /* Get outer coordinate index */ |
151 | inr = iinr[iidx]; |
152 | i_coord_offset = DIM3*inr; |
153 | |
154 | /* Load i particle coords and add shift vector */ |
155 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3, |
156 | &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
157 | |
158 | fix1 = _mm_setzero_ps(); |
159 | fiy1 = _mm_setzero_ps(); |
160 | fiz1 = _mm_setzero_ps(); |
161 | fix2 = _mm_setzero_ps(); |
162 | fiy2 = _mm_setzero_ps(); |
163 | fiz2 = _mm_setzero_ps(); |
164 | fix3 = _mm_setzero_ps(); |
165 | fiy3 = _mm_setzero_ps(); |
166 | fiz3 = _mm_setzero_ps(); |
167 | |
168 | /* Reset potential sums */ |
169 | velecsum = _mm_setzero_ps(); |
170 | |
171 | /* Start inner kernel loop */ |
172 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
173 | { |
174 | |
175 | /* Get j neighbor index, and coordinate index */ |
176 | jnrA = jjnr[jidx]; |
177 | jnrB = jjnr[jidx+1]; |
178 | jnrC = jjnr[jidx+2]; |
179 | jnrD = jjnr[jidx+3]; |
180 | j_coord_offsetA = DIM3*jnrA; |
181 | j_coord_offsetB = DIM3*jnrB; |
182 | j_coord_offsetC = DIM3*jnrC; |
183 | j_coord_offsetD = DIM3*jnrD; |
184 | |
185 | /* load j atom coordinates */ |
186 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
187 | x+j_coord_offsetC,x+j_coord_offsetD, |
188 | &jx0,&jy0,&jz0); |
189 | |
190 | /* Calculate displacement vector */ |
191 | dx10 = _mm_sub_ps(ix1,jx0); |
192 | dy10 = _mm_sub_ps(iy1,jy0); |
193 | dz10 = _mm_sub_ps(iz1,jz0); |
194 | dx20 = _mm_sub_ps(ix2,jx0); |
195 | dy20 = _mm_sub_ps(iy2,jy0); |
196 | dz20 = _mm_sub_ps(iz2,jz0); |
197 | dx30 = _mm_sub_ps(ix3,jx0); |
198 | dy30 = _mm_sub_ps(iy3,jy0); |
199 | dz30 = _mm_sub_ps(iz3,jz0); |
200 | |
201 | /* Calculate squared distance and things based on it */ |
202 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
203 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
204 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
205 | |
206 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
207 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
208 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
209 | |
210 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
211 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
212 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
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 | /* Compute parameters for interactions between i and j atoms */ |
227 | qq10 = _mm_mul_ps(iq1,jq0); |
228 | |
229 | /* REACTION-FIELD ELECTROSTATICS */ |
230 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
231 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
232 | |
233 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
234 | velecsum = _mm_add_ps(velecsum,velec); |
235 | |
236 | fscal = felec; |
237 | |
238 | /* Calculate temporary vectorial force */ |
239 | tx = _mm_mul_ps(fscal,dx10); |
240 | ty = _mm_mul_ps(fscal,dy10); |
241 | tz = _mm_mul_ps(fscal,dz10); |
242 | |
243 | /* Update vectorial force */ |
244 | fix1 = _mm_add_ps(fix1,tx); |
245 | fiy1 = _mm_add_ps(fiy1,ty); |
246 | fiz1 = _mm_add_ps(fiz1,tz); |
247 | |
248 | fjx0 = _mm_add_ps(fjx0,tx); |
249 | fjy0 = _mm_add_ps(fjy0,ty); |
250 | fjz0 = _mm_add_ps(fjz0,tz); |
251 | |
252 | /************************** |
253 | * CALCULATE INTERACTIONS * |
254 | **************************/ |
255 | |
256 | /* Compute parameters for interactions between i and j atoms */ |
257 | qq20 = _mm_mul_ps(iq2,jq0); |
258 | |
259 | /* REACTION-FIELD ELECTROSTATICS */ |
260 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
261 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
262 | |
263 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
264 | velecsum = _mm_add_ps(velecsum,velec); |
265 | |
266 | fscal = felec; |
267 | |
268 | /* Calculate temporary vectorial force */ |
269 | tx = _mm_mul_ps(fscal,dx20); |
270 | ty = _mm_mul_ps(fscal,dy20); |
271 | tz = _mm_mul_ps(fscal,dz20); |
272 | |
273 | /* Update vectorial force */ |
274 | fix2 = _mm_add_ps(fix2,tx); |
275 | fiy2 = _mm_add_ps(fiy2,ty); |
276 | fiz2 = _mm_add_ps(fiz2,tz); |
277 | |
278 | fjx0 = _mm_add_ps(fjx0,tx); |
279 | fjy0 = _mm_add_ps(fjy0,ty); |
280 | fjz0 = _mm_add_ps(fjz0,tz); |
281 | |
282 | /************************** |
283 | * CALCULATE INTERACTIONS * |
284 | **************************/ |
285 | |
286 | /* Compute parameters for interactions between i and j atoms */ |
287 | qq30 = _mm_mul_ps(iq3,jq0); |
288 | |
289 | /* REACTION-FIELD ELECTROSTATICS */ |
290 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
291 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
292 | |
293 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
294 | velecsum = _mm_add_ps(velecsum,velec); |
295 | |
296 | fscal = felec; |
297 | |
298 | /* Calculate temporary vectorial force */ |
299 | tx = _mm_mul_ps(fscal,dx30); |
300 | ty = _mm_mul_ps(fscal,dy30); |
301 | tz = _mm_mul_ps(fscal,dz30); |
302 | |
303 | /* Update vectorial force */ |
304 | fix3 = _mm_add_ps(fix3,tx); |
305 | fiy3 = _mm_add_ps(fiy3,ty); |
306 | fiz3 = _mm_add_ps(fiz3,tz); |
307 | |
308 | fjx0 = _mm_add_ps(fjx0,tx); |
309 | fjy0 = _mm_add_ps(fjy0,ty); |
310 | fjz0 = _mm_add_ps(fjz0,tz); |
311 | |
312 | fjptrA = f+j_coord_offsetA; |
313 | fjptrB = f+j_coord_offsetB; |
314 | fjptrC = f+j_coord_offsetC; |
315 | fjptrD = f+j_coord_offsetD; |
316 | |
317 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
318 | |
319 | /* Inner loop uses 96 flops */ |
320 | } |
321 | |
322 | if(jidx<j_index_end) |
323 | { |
324 | |
325 | /* Get j neighbor index, and coordinate index */ |
326 | jnrlistA = jjnr[jidx]; |
327 | jnrlistB = jjnr[jidx+1]; |
328 | jnrlistC = jjnr[jidx+2]; |
329 | jnrlistD = jjnr[jidx+3]; |
330 | /* Sign of each element will be negative for non-real atoms. |
331 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
332 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
333 | */ |
334 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
335 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
336 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
337 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
338 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
339 | j_coord_offsetA = DIM3*jnrA; |
340 | j_coord_offsetB = DIM3*jnrB; |
341 | j_coord_offsetC = DIM3*jnrC; |
342 | j_coord_offsetD = DIM3*jnrD; |
343 | |
344 | /* load j atom coordinates */ |
345 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
346 | x+j_coord_offsetC,x+j_coord_offsetD, |
347 | &jx0,&jy0,&jz0); |
348 | |
349 | /* Calculate displacement vector */ |
350 | dx10 = _mm_sub_ps(ix1,jx0); |
351 | dy10 = _mm_sub_ps(iy1,jy0); |
352 | dz10 = _mm_sub_ps(iz1,jz0); |
353 | dx20 = _mm_sub_ps(ix2,jx0); |
354 | dy20 = _mm_sub_ps(iy2,jy0); |
355 | dz20 = _mm_sub_ps(iz2,jz0); |
356 | dx30 = _mm_sub_ps(ix3,jx0); |
357 | dy30 = _mm_sub_ps(iy3,jy0); |
358 | dz30 = _mm_sub_ps(iz3,jz0); |
359 | |
360 | /* Calculate squared distance and things based on it */ |
361 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
362 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
363 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
364 | |
365 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
366 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
367 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
368 | |
369 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
370 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
371 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
372 | |
373 | /* Load parameters for j particles */ |
374 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
375 | charge+jnrC+0,charge+jnrD+0); |
376 | |
377 | fjx0 = _mm_setzero_ps(); |
378 | fjy0 = _mm_setzero_ps(); |
379 | fjz0 = _mm_setzero_ps(); |
380 | |
381 | /************************** |
382 | * CALCULATE INTERACTIONS * |
383 | **************************/ |
384 | |
385 | /* Compute parameters for interactions between i and j atoms */ |
386 | qq10 = _mm_mul_ps(iq1,jq0); |
387 | |
388 | /* REACTION-FIELD ELECTROSTATICS */ |
389 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
390 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
391 | |
392 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
393 | velec = _mm_andnot_ps(dummy_mask,velec); |
394 | velecsum = _mm_add_ps(velecsum,velec); |
395 | |
396 | fscal = felec; |
397 | |
398 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
399 | |
400 | /* Calculate temporary vectorial force */ |
401 | tx = _mm_mul_ps(fscal,dx10); |
402 | ty = _mm_mul_ps(fscal,dy10); |
403 | tz = _mm_mul_ps(fscal,dz10); |
404 | |
405 | /* Update vectorial force */ |
406 | fix1 = _mm_add_ps(fix1,tx); |
407 | fiy1 = _mm_add_ps(fiy1,ty); |
408 | fiz1 = _mm_add_ps(fiz1,tz); |
409 | |
410 | fjx0 = _mm_add_ps(fjx0,tx); |
411 | fjy0 = _mm_add_ps(fjy0,ty); |
412 | fjz0 = _mm_add_ps(fjz0,tz); |
413 | |
414 | /************************** |
415 | * CALCULATE INTERACTIONS * |
416 | **************************/ |
417 | |
418 | /* Compute parameters for interactions between i and j atoms */ |
419 | qq20 = _mm_mul_ps(iq2,jq0); |
420 | |
421 | /* REACTION-FIELD ELECTROSTATICS */ |
422 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
423 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
424 | |
425 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
426 | velec = _mm_andnot_ps(dummy_mask,velec); |
427 | velecsum = _mm_add_ps(velecsum,velec); |
428 | |
429 | fscal = felec; |
430 | |
431 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
432 | |
433 | /* Calculate temporary vectorial force */ |
434 | tx = _mm_mul_ps(fscal,dx20); |
435 | ty = _mm_mul_ps(fscal,dy20); |
436 | tz = _mm_mul_ps(fscal,dz20); |
437 | |
438 | /* Update vectorial force */ |
439 | fix2 = _mm_add_ps(fix2,tx); |
440 | fiy2 = _mm_add_ps(fiy2,ty); |
441 | fiz2 = _mm_add_ps(fiz2,tz); |
442 | |
443 | fjx0 = _mm_add_ps(fjx0,tx); |
444 | fjy0 = _mm_add_ps(fjy0,ty); |
445 | fjz0 = _mm_add_ps(fjz0,tz); |
446 | |
447 | /************************** |
448 | * CALCULATE INTERACTIONS * |
449 | **************************/ |
450 | |
451 | /* Compute parameters for interactions between i and j atoms */ |
452 | qq30 = _mm_mul_ps(iq3,jq0); |
453 | |
454 | /* REACTION-FIELD ELECTROSTATICS */ |
455 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
456 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
457 | |
458 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
459 | velec = _mm_andnot_ps(dummy_mask,velec); |
460 | velecsum = _mm_add_ps(velecsum,velec); |
461 | |
462 | fscal = felec; |
463 | |
464 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
465 | |
466 | /* Calculate temporary vectorial force */ |
467 | tx = _mm_mul_ps(fscal,dx30); |
468 | ty = _mm_mul_ps(fscal,dy30); |
469 | tz = _mm_mul_ps(fscal,dz30); |
470 | |
471 | /* Update vectorial force */ |
472 | fix3 = _mm_add_ps(fix3,tx); |
473 | fiy3 = _mm_add_ps(fiy3,ty); |
474 | fiz3 = _mm_add_ps(fiz3,tz); |
475 | |
476 | fjx0 = _mm_add_ps(fjx0,tx); |
477 | fjy0 = _mm_add_ps(fjy0,ty); |
478 | fjz0 = _mm_add_ps(fjz0,tz); |
479 | |
480 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
481 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
482 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
483 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
484 | |
485 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
486 | |
487 | /* Inner loop uses 96 flops */ |
488 | } |
489 | |
490 | /* End of innermost loop */ |
491 | |
492 | gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
493 | f+i_coord_offset+DIM3,fshift+i_shift_offset); |
494 | |
495 | ggid = gid[iidx]; |
496 | /* Update potential energies */ |
497 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
498 | |
499 | /* Increment number of inner iterations */ |
500 | inneriter += j_index_end - j_index_start; |
501 | |
502 | /* Outer loop uses 19 flops */ |
503 | } |
504 | |
505 | /* Increment number of outer iterations */ |
506 | outeriter += nri; |
507 | |
508 | /* Update outer/inner flops */ |
509 | |
510 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*96)(nrnb)->n[eNR_NBKERNEL_ELEC_W4_VF] += outeriter*19 + inneriter *96; |
511 | } |
512 | /* |
513 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_F_sse4_1_single |
514 | * Electrostatics interaction: ReactionField |
515 | * VdW interaction: None |
516 | * Geometry: Water4-Particle |
517 | * Calculate force/pot: Force |
518 | */ |
519 | void |
520 | nb_kernel_ElecRF_VdwNone_GeomW4P1_F_sse4_1_single |
521 | (t_nblist * gmx_restrict nlist, |
522 | rvec * gmx_restrict xx, |
523 | rvec * gmx_restrict ff, |
524 | t_forcerec * gmx_restrict fr, |
525 | t_mdatoms * gmx_restrict mdatoms, |
526 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
527 | t_nrnb * gmx_restrict nrnb) |
528 | { |
529 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
530 | * just 0 for non-waters. |
531 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
532 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
533 | */ |
534 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
535 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
536 | int jnrA,jnrB,jnrC,jnrD; |
537 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
538 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
539 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
540 | real rcutoff_scalar; |
541 | real *shiftvec,*fshift,*x,*f; |
542 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
543 | real scratch[4*DIM3]; |
544 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
545 | int vdwioffset1; |
546 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
547 | int vdwioffset2; |
548 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
549 | int vdwioffset3; |
550 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
551 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
552 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
553 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
554 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
555 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
556 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
557 | real *charge; |
558 | __m128 dummy_mask,cutoff_mask; |
559 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
560 | __m128 one = _mm_set1_ps(1.0); |
561 | __m128 two = _mm_set1_ps(2.0); |
562 | x = xx[0]; |
563 | f = ff[0]; |
564 | |
565 | nri = nlist->nri; |
566 | iinr = nlist->iinr; |
567 | jindex = nlist->jindex; |
568 | jjnr = nlist->jjnr; |
569 | shiftidx = nlist->shift; |
570 | gid = nlist->gid; |
571 | shiftvec = fr->shift_vec[0]; |
572 | fshift = fr->fshift[0]; |
573 | facel = _mm_set1_ps(fr->epsfac); |
574 | charge = mdatoms->chargeA; |
575 | krf = _mm_set1_ps(fr->ic->k_rf); |
576 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
577 | crf = _mm_set1_ps(fr->ic->c_rf); |
Value stored to 'crf' is never read | |
578 | |
579 | /* Setup water-specific parameters */ |
580 | inr = nlist->iinr[0]; |
581 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
582 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
583 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
584 | |
585 | /* Avoid stupid compiler warnings */ |
586 | jnrA = jnrB = jnrC = jnrD = 0; |
587 | j_coord_offsetA = 0; |
588 | j_coord_offsetB = 0; |
589 | j_coord_offsetC = 0; |
590 | j_coord_offsetD = 0; |
591 | |
592 | outeriter = 0; |
593 | inneriter = 0; |
594 | |
595 | for(iidx=0;iidx<4*DIM3;iidx++) |
596 | { |
597 | scratch[iidx] = 0.0; |
598 | } |
599 | |
600 | /* Start outer loop over neighborlists */ |
601 | for(iidx=0; iidx<nri; iidx++) |
602 | { |
603 | /* Load shift vector for this list */ |
604 | i_shift_offset = DIM3*shiftidx[iidx]; |
605 | |
606 | /* Load limits for loop over neighbors */ |
607 | j_index_start = jindex[iidx]; |
608 | j_index_end = jindex[iidx+1]; |
609 | |
610 | /* Get outer coordinate index */ |
611 | inr = iinr[iidx]; |
612 | i_coord_offset = DIM3*inr; |
613 | |
614 | /* Load i particle coords and add shift vector */ |
615 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3, |
616 | &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
617 | |
618 | fix1 = _mm_setzero_ps(); |
619 | fiy1 = _mm_setzero_ps(); |
620 | fiz1 = _mm_setzero_ps(); |
621 | fix2 = _mm_setzero_ps(); |
622 | fiy2 = _mm_setzero_ps(); |
623 | fiz2 = _mm_setzero_ps(); |
624 | fix3 = _mm_setzero_ps(); |
625 | fiy3 = _mm_setzero_ps(); |
626 | fiz3 = _mm_setzero_ps(); |
627 | |
628 | /* Start inner kernel loop */ |
629 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
630 | { |
631 | |
632 | /* Get j neighbor index, and coordinate index */ |
633 | jnrA = jjnr[jidx]; |
634 | jnrB = jjnr[jidx+1]; |
635 | jnrC = jjnr[jidx+2]; |
636 | jnrD = jjnr[jidx+3]; |
637 | j_coord_offsetA = DIM3*jnrA; |
638 | j_coord_offsetB = DIM3*jnrB; |
639 | j_coord_offsetC = DIM3*jnrC; |
640 | j_coord_offsetD = DIM3*jnrD; |
641 | |
642 | /* load j atom coordinates */ |
643 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
644 | x+j_coord_offsetC,x+j_coord_offsetD, |
645 | &jx0,&jy0,&jz0); |
646 | |
647 | /* Calculate displacement vector */ |
648 | dx10 = _mm_sub_ps(ix1,jx0); |
649 | dy10 = _mm_sub_ps(iy1,jy0); |
650 | dz10 = _mm_sub_ps(iz1,jz0); |
651 | dx20 = _mm_sub_ps(ix2,jx0); |
652 | dy20 = _mm_sub_ps(iy2,jy0); |
653 | dz20 = _mm_sub_ps(iz2,jz0); |
654 | dx30 = _mm_sub_ps(ix3,jx0); |
655 | dy30 = _mm_sub_ps(iy3,jy0); |
656 | dz30 = _mm_sub_ps(iz3,jz0); |
657 | |
658 | /* Calculate squared distance and things based on it */ |
659 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
660 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
661 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
662 | |
663 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
664 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
665 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
666 | |
667 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
668 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
669 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
670 | |
671 | /* Load parameters for j particles */ |
672 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
673 | charge+jnrC+0,charge+jnrD+0); |
674 | |
675 | fjx0 = _mm_setzero_ps(); |
676 | fjy0 = _mm_setzero_ps(); |
677 | fjz0 = _mm_setzero_ps(); |
678 | |
679 | /************************** |
680 | * CALCULATE INTERACTIONS * |
681 | **************************/ |
682 | |
683 | /* Compute parameters for interactions between i and j atoms */ |
684 | qq10 = _mm_mul_ps(iq1,jq0); |
685 | |
686 | /* REACTION-FIELD ELECTROSTATICS */ |
687 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
688 | |
689 | fscal = felec; |
690 | |
691 | /* Calculate temporary vectorial force */ |
692 | tx = _mm_mul_ps(fscal,dx10); |
693 | ty = _mm_mul_ps(fscal,dy10); |
694 | tz = _mm_mul_ps(fscal,dz10); |
695 | |
696 | /* Update vectorial force */ |
697 | fix1 = _mm_add_ps(fix1,tx); |
698 | fiy1 = _mm_add_ps(fiy1,ty); |
699 | fiz1 = _mm_add_ps(fiz1,tz); |
700 | |
701 | fjx0 = _mm_add_ps(fjx0,tx); |
702 | fjy0 = _mm_add_ps(fjy0,ty); |
703 | fjz0 = _mm_add_ps(fjz0,tz); |
704 | |
705 | /************************** |
706 | * CALCULATE INTERACTIONS * |
707 | **************************/ |
708 | |
709 | /* Compute parameters for interactions between i and j atoms */ |
710 | qq20 = _mm_mul_ps(iq2,jq0); |
711 | |
712 | /* REACTION-FIELD ELECTROSTATICS */ |
713 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
714 | |
715 | fscal = felec; |
716 | |
717 | /* Calculate temporary vectorial force */ |
718 | tx = _mm_mul_ps(fscal,dx20); |
719 | ty = _mm_mul_ps(fscal,dy20); |
720 | tz = _mm_mul_ps(fscal,dz20); |
721 | |
722 | /* Update vectorial force */ |
723 | fix2 = _mm_add_ps(fix2,tx); |
724 | fiy2 = _mm_add_ps(fiy2,ty); |
725 | fiz2 = _mm_add_ps(fiz2,tz); |
726 | |
727 | fjx0 = _mm_add_ps(fjx0,tx); |
728 | fjy0 = _mm_add_ps(fjy0,ty); |
729 | fjz0 = _mm_add_ps(fjz0,tz); |
730 | |
731 | /************************** |
732 | * CALCULATE INTERACTIONS * |
733 | **************************/ |
734 | |
735 | /* Compute parameters for interactions between i and j atoms */ |
736 | qq30 = _mm_mul_ps(iq3,jq0); |
737 | |
738 | /* REACTION-FIELD ELECTROSTATICS */ |
739 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
740 | |
741 | fscal = felec; |
742 | |
743 | /* Calculate temporary vectorial force */ |
744 | tx = _mm_mul_ps(fscal,dx30); |
745 | ty = _mm_mul_ps(fscal,dy30); |
746 | tz = _mm_mul_ps(fscal,dz30); |
747 | |
748 | /* Update vectorial force */ |
749 | fix3 = _mm_add_ps(fix3,tx); |
750 | fiy3 = _mm_add_ps(fiy3,ty); |
751 | fiz3 = _mm_add_ps(fiz3,tz); |
752 | |
753 | fjx0 = _mm_add_ps(fjx0,tx); |
754 | fjy0 = _mm_add_ps(fjy0,ty); |
755 | fjz0 = _mm_add_ps(fjz0,tz); |
756 | |
757 | fjptrA = f+j_coord_offsetA; |
758 | fjptrB = f+j_coord_offsetB; |
759 | fjptrC = f+j_coord_offsetC; |
760 | fjptrD = f+j_coord_offsetD; |
761 | |
762 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
763 | |
764 | /* Inner loop uses 81 flops */ |
765 | } |
766 | |
767 | if(jidx<j_index_end) |
768 | { |
769 | |
770 | /* Get j neighbor index, and coordinate index */ |
771 | jnrlistA = jjnr[jidx]; |
772 | jnrlistB = jjnr[jidx+1]; |
773 | jnrlistC = jjnr[jidx+2]; |
774 | jnrlistD = jjnr[jidx+3]; |
775 | /* Sign of each element will be negative for non-real atoms. |
776 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
777 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
778 | */ |
779 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
780 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
781 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
782 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
783 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
784 | j_coord_offsetA = DIM3*jnrA; |
785 | j_coord_offsetB = DIM3*jnrB; |
786 | j_coord_offsetC = DIM3*jnrC; |
787 | j_coord_offsetD = DIM3*jnrD; |
788 | |
789 | /* load j atom coordinates */ |
790 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
791 | x+j_coord_offsetC,x+j_coord_offsetD, |
792 | &jx0,&jy0,&jz0); |
793 | |
794 | /* Calculate displacement vector */ |
795 | dx10 = _mm_sub_ps(ix1,jx0); |
796 | dy10 = _mm_sub_ps(iy1,jy0); |
797 | dz10 = _mm_sub_ps(iz1,jz0); |
798 | dx20 = _mm_sub_ps(ix2,jx0); |
799 | dy20 = _mm_sub_ps(iy2,jy0); |
800 | dz20 = _mm_sub_ps(iz2,jz0); |
801 | dx30 = _mm_sub_ps(ix3,jx0); |
802 | dy30 = _mm_sub_ps(iy3,jy0); |
803 | dz30 = _mm_sub_ps(iz3,jz0); |
804 | |
805 | /* Calculate squared distance and things based on it */ |
806 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
807 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
808 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
809 | |
810 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
811 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
812 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
813 | |
814 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
815 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
816 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
817 | |
818 | /* Load parameters for j particles */ |
819 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
820 | charge+jnrC+0,charge+jnrD+0); |
821 | |
822 | fjx0 = _mm_setzero_ps(); |
823 | fjy0 = _mm_setzero_ps(); |
824 | fjz0 = _mm_setzero_ps(); |
825 | |
826 | /************************** |
827 | * CALCULATE INTERACTIONS * |
828 | **************************/ |
829 | |
830 | /* Compute parameters for interactions between i and j atoms */ |
831 | qq10 = _mm_mul_ps(iq1,jq0); |
832 | |
833 | /* REACTION-FIELD ELECTROSTATICS */ |
834 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
835 | |
836 | fscal = felec; |
837 | |
838 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
839 | |
840 | /* Calculate temporary vectorial force */ |
841 | tx = _mm_mul_ps(fscal,dx10); |
842 | ty = _mm_mul_ps(fscal,dy10); |
843 | tz = _mm_mul_ps(fscal,dz10); |
844 | |
845 | /* Update vectorial force */ |
846 | fix1 = _mm_add_ps(fix1,tx); |
847 | fiy1 = _mm_add_ps(fiy1,ty); |
848 | fiz1 = _mm_add_ps(fiz1,tz); |
849 | |
850 | fjx0 = _mm_add_ps(fjx0,tx); |
851 | fjy0 = _mm_add_ps(fjy0,ty); |
852 | fjz0 = _mm_add_ps(fjz0,tz); |
853 | |
854 | /************************** |
855 | * CALCULATE INTERACTIONS * |
856 | **************************/ |
857 | |
858 | /* Compute parameters for interactions between i and j atoms */ |
859 | qq20 = _mm_mul_ps(iq2,jq0); |
860 | |
861 | /* REACTION-FIELD ELECTROSTATICS */ |
862 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
863 | |
864 | fscal = felec; |
865 | |
866 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
867 | |
868 | /* Calculate temporary vectorial force */ |
869 | tx = _mm_mul_ps(fscal,dx20); |
870 | ty = _mm_mul_ps(fscal,dy20); |
871 | tz = _mm_mul_ps(fscal,dz20); |
872 | |
873 | /* Update vectorial force */ |
874 | fix2 = _mm_add_ps(fix2,tx); |
875 | fiy2 = _mm_add_ps(fiy2,ty); |
876 | fiz2 = _mm_add_ps(fiz2,tz); |
877 | |
878 | fjx0 = _mm_add_ps(fjx0,tx); |
879 | fjy0 = _mm_add_ps(fjy0,ty); |
880 | fjz0 = _mm_add_ps(fjz0,tz); |
881 | |
882 | /************************** |
883 | * CALCULATE INTERACTIONS * |
884 | **************************/ |
885 | |
886 | /* Compute parameters for interactions between i and j atoms */ |
887 | qq30 = _mm_mul_ps(iq3,jq0); |
888 | |
889 | /* REACTION-FIELD ELECTROSTATICS */ |
890 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
891 | |
892 | fscal = felec; |
893 | |
894 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
895 | |
896 | /* Calculate temporary vectorial force */ |
897 | tx = _mm_mul_ps(fscal,dx30); |
898 | ty = _mm_mul_ps(fscal,dy30); |
899 | tz = _mm_mul_ps(fscal,dz30); |
900 | |
901 | /* Update vectorial force */ |
902 | fix3 = _mm_add_ps(fix3,tx); |
903 | fiy3 = _mm_add_ps(fiy3,ty); |
904 | fiz3 = _mm_add_ps(fiz3,tz); |
905 | |
906 | fjx0 = _mm_add_ps(fjx0,tx); |
907 | fjy0 = _mm_add_ps(fjy0,ty); |
908 | fjz0 = _mm_add_ps(fjz0,tz); |
909 | |
910 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
911 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
912 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
913 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
914 | |
915 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
916 | |
917 | /* Inner loop uses 81 flops */ |
918 | } |
919 | |
920 | /* End of innermost loop */ |
921 | |
922 | gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
923 | f+i_coord_offset+DIM3,fshift+i_shift_offset); |
924 | |
925 | /* Increment number of inner iterations */ |
926 | inneriter += j_index_end - j_index_start; |
927 | |
928 | /* Outer loop uses 18 flops */ |
929 | } |
930 | |
931 | /* Increment number of outer iterations */ |
932 | outeriter += nri; |
933 | |
934 | /* Update outer/inner flops */ |
935 | |
936 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_W4_F] += outeriter*18 + inneriter *81; |
937 | } |