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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_ps(fr->ic->k_rf);
124 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm_set1_ps(fr->ic->c_rf);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
130 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
131 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 jq0 = _mm_set1_ps(charge[inr+0]);
134 jq1 = _mm_set1_ps(charge[inr+1]);
135 jq2 = _mm_set1_ps(charge[inr+2]);
136 qq00 = _mm_mul_ps(iq0,jq0);
137 qq01 = _mm_mul_ps(iq0,jq1);
138 qq02 = _mm_mul_ps(iq0,jq2);
139 qq10 = _mm_mul_ps(iq1,jq0);
140 qq11 = _mm_mul_ps(iq1,jq1);
141 qq12 = _mm_mul_ps(iq1,jq2);
142 qq20 = _mm_mul_ps(iq2,jq0);
143 qq21 = _mm_mul_ps(iq2,jq1);
144 qq22 = _mm_mul_ps(iq2,jq2);
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = 0;
156 for(iidx=0;iidx<4*DIM;iidx++)
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
171 /* Get outer coordinate index */
173 i_coord_offset = DIM*inr;
175 /* Load i particle coords and add shift vector */
176 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
177 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
179 fix0 = _mm_setzero_ps();
180 fiy0 = _mm_setzero_ps();
181 fiz0 = _mm_setzero_ps();
182 fix1 = _mm_setzero_ps();
183 fiy1 = _mm_setzero_ps();
184 fiz1 = _mm_setzero_ps();
185 fix2 = _mm_setzero_ps();
186 fiy2 = _mm_setzero_ps();
187 fiz2 = _mm_setzero_ps();
189 /* Reset potential sums */
190 velecsum = _mm_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
209 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_ps(ix0,jx0);
213 dy00 = _mm_sub_ps(iy0,jy0);
214 dz00 = _mm_sub_ps(iz0,jz0);
215 dx01 = _mm_sub_ps(ix0,jx1);
216 dy01 = _mm_sub_ps(iy0,jy1);
217 dz01 = _mm_sub_ps(iz0,jz1);
218 dx02 = _mm_sub_ps(ix0,jx2);
219 dy02 = _mm_sub_ps(iy0,jy2);
220 dz02 = _mm_sub_ps(iz0,jz2);
221 dx10 = _mm_sub_ps(ix1,jx0);
222 dy10 = _mm_sub_ps(iy1,jy0);
223 dz10 = _mm_sub_ps(iz1,jz0);
224 dx11 = _mm_sub_ps(ix1,jx1);
225 dy11 = _mm_sub_ps(iy1,jy1);
226 dz11 = _mm_sub_ps(iz1,jz1);
227 dx12 = _mm_sub_ps(ix1,jx2);
228 dy12 = _mm_sub_ps(iy1,jy2);
229 dz12 = _mm_sub_ps(iz1,jz2);
230 dx20 = _mm_sub_ps(ix2,jx0);
231 dy20 = _mm_sub_ps(iy2,jy0);
232 dz20 = _mm_sub_ps(iz2,jz0);
233 dx21 = _mm_sub_ps(ix2,jx1);
234 dy21 = _mm_sub_ps(iy2,jy1);
235 dz21 = _mm_sub_ps(iz2,jz1);
236 dx22 = _mm_sub_ps(ix2,jx2);
237 dy22 = _mm_sub_ps(iy2,jy2);
238 dz22 = _mm_sub_ps(iz2,jz2);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
242 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
243 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
244 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
245 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
246 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
247 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
248 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
249 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
251 rinv00 = gmx_mm_invsqrt_ps(rsq00);
252 rinv01 = gmx_mm_invsqrt_ps(rsq01);
253 rinv02 = gmx_mm_invsqrt_ps(rsq02);
254 rinv10 = gmx_mm_invsqrt_ps(rsq10);
255 rinv11 = gmx_mm_invsqrt_ps(rsq11);
256 rinv12 = gmx_mm_invsqrt_ps(rsq12);
257 rinv20 = gmx_mm_invsqrt_ps(rsq20);
258 rinv21 = gmx_mm_invsqrt_ps(rsq21);
259 rinv22 = gmx_mm_invsqrt_ps(rsq22);
261 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
262 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
263 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
264 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
265 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
266 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
267 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
268 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
269 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
271 fjx0 = _mm_setzero_ps();
272 fjy0 = _mm_setzero_ps();
273 fjz0 = _mm_setzero_ps();
274 fjx1 = _mm_setzero_ps();
275 fjy1 = _mm_setzero_ps();
276 fjz1 = _mm_setzero_ps();
277 fjx2 = _mm_setzero_ps();
278 fjy2 = _mm_setzero_ps();
279 fjz2 = _mm_setzero_ps();
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 /* REACTION-FIELD ELECTROSTATICS */
286 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
287 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 velecsum = _mm_add_ps(velecsum,velec);
294 /* Update vectorial force */
295 fix0 = _mm_macc_ps(dx00,fscal,fix0);
296 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
297 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
299 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
300 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
301 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
309 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 velecsum = _mm_add_ps(velecsum,velec);
316 /* Update vectorial force */
317 fix0 = _mm_macc_ps(dx01,fscal,fix0);
318 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
319 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
321 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
322 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
323 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 /* REACTION-FIELD ELECTROSTATICS */
330 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
331 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm_add_ps(velecsum,velec);
338 /* Update vectorial force */
339 fix0 = _mm_macc_ps(dx02,fscal,fix0);
340 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
341 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
343 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
344 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
345 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
353 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_ps(velecsum,velec);
360 /* Update vectorial force */
361 fix1 = _mm_macc_ps(dx10,fscal,fix1);
362 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
363 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
365 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
366 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
367 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
373 /* REACTION-FIELD ELECTROSTATICS */
374 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
375 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm_add_ps(velecsum,velec);
382 /* Update vectorial force */
383 fix1 = _mm_macc_ps(dx11,fscal,fix1);
384 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
385 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
387 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
388 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
389 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
397 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm_add_ps(velecsum,velec);
404 /* Update vectorial force */
405 fix1 = _mm_macc_ps(dx12,fscal,fix1);
406 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
407 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
409 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
410 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
411 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 /* REACTION-FIELD ELECTROSTATICS */
418 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
419 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velecsum = _mm_add_ps(velecsum,velec);
426 /* Update vectorial force */
427 fix2 = _mm_macc_ps(dx20,fscal,fix2);
428 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
429 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
431 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
432 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
433 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
441 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm_add_ps(velecsum,velec);
448 /* Update vectorial force */
449 fix2 = _mm_macc_ps(dx21,fscal,fix2);
450 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
451 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
453 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
454 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
455 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 /* REACTION-FIELD ELECTROSTATICS */
462 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
463 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
465 /* Update potential sum for this i atom from the interaction with this j atom. */
466 velecsum = _mm_add_ps(velecsum,velec);
470 /* Update vectorial force */
471 fix2 = _mm_macc_ps(dx22,fscal,fix2);
472 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
473 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
475 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
476 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
477 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
479 fjptrA = f+j_coord_offsetA;
480 fjptrB = f+j_coord_offsetB;
481 fjptrC = f+j_coord_offsetC;
482 fjptrD = f+j_coord_offsetD;
484 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
485 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
487 /* Inner loop uses 315 flops */
493 /* Get j neighbor index, and coordinate index */
494 jnrlistA = jjnr[jidx];
495 jnrlistB = jjnr[jidx+1];
496 jnrlistC = jjnr[jidx+2];
497 jnrlistD = jjnr[jidx+3];
498 /* Sign of each element will be negative for non-real atoms.
499 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
500 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
502 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
503 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
504 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
505 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
506 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
507 j_coord_offsetA = DIM*jnrA;
508 j_coord_offsetB = DIM*jnrB;
509 j_coord_offsetC = DIM*jnrC;
510 j_coord_offsetD = DIM*jnrD;
512 /* load j atom coordinates */
513 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
514 x+j_coord_offsetC,x+j_coord_offsetD,
515 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
517 /* Calculate displacement vector */
518 dx00 = _mm_sub_ps(ix0,jx0);
519 dy00 = _mm_sub_ps(iy0,jy0);
520 dz00 = _mm_sub_ps(iz0,jz0);
521 dx01 = _mm_sub_ps(ix0,jx1);
522 dy01 = _mm_sub_ps(iy0,jy1);
523 dz01 = _mm_sub_ps(iz0,jz1);
524 dx02 = _mm_sub_ps(ix0,jx2);
525 dy02 = _mm_sub_ps(iy0,jy2);
526 dz02 = _mm_sub_ps(iz0,jz2);
527 dx10 = _mm_sub_ps(ix1,jx0);
528 dy10 = _mm_sub_ps(iy1,jy0);
529 dz10 = _mm_sub_ps(iz1,jz0);
530 dx11 = _mm_sub_ps(ix1,jx1);
531 dy11 = _mm_sub_ps(iy1,jy1);
532 dz11 = _mm_sub_ps(iz1,jz1);
533 dx12 = _mm_sub_ps(ix1,jx2);
534 dy12 = _mm_sub_ps(iy1,jy2);
535 dz12 = _mm_sub_ps(iz1,jz2);
536 dx20 = _mm_sub_ps(ix2,jx0);
537 dy20 = _mm_sub_ps(iy2,jy0);
538 dz20 = _mm_sub_ps(iz2,jz0);
539 dx21 = _mm_sub_ps(ix2,jx1);
540 dy21 = _mm_sub_ps(iy2,jy1);
541 dz21 = _mm_sub_ps(iz2,jz1);
542 dx22 = _mm_sub_ps(ix2,jx2);
543 dy22 = _mm_sub_ps(iy2,jy2);
544 dz22 = _mm_sub_ps(iz2,jz2);
546 /* Calculate squared distance and things based on it */
547 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
548 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
549 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
550 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
551 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
552 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
553 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
554 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
555 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
557 rinv00 = gmx_mm_invsqrt_ps(rsq00);
558 rinv01 = gmx_mm_invsqrt_ps(rsq01);
559 rinv02 = gmx_mm_invsqrt_ps(rsq02);
560 rinv10 = gmx_mm_invsqrt_ps(rsq10);
561 rinv11 = gmx_mm_invsqrt_ps(rsq11);
562 rinv12 = gmx_mm_invsqrt_ps(rsq12);
563 rinv20 = gmx_mm_invsqrt_ps(rsq20);
564 rinv21 = gmx_mm_invsqrt_ps(rsq21);
565 rinv22 = gmx_mm_invsqrt_ps(rsq22);
567 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
568 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
569 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
570 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
571 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
572 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
573 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
574 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
575 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
577 fjx0 = _mm_setzero_ps();
578 fjy0 = _mm_setzero_ps();
579 fjz0 = _mm_setzero_ps();
580 fjx1 = _mm_setzero_ps();
581 fjy1 = _mm_setzero_ps();
582 fjz1 = _mm_setzero_ps();
583 fjx2 = _mm_setzero_ps();
584 fjy2 = _mm_setzero_ps();
585 fjz2 = _mm_setzero_ps();
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 /* REACTION-FIELD ELECTROSTATICS */
592 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
593 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
595 /* Update potential sum for this i atom from the interaction with this j atom. */
596 velec = _mm_andnot_ps(dummy_mask,velec);
597 velecsum = _mm_add_ps(velecsum,velec);
601 fscal = _mm_andnot_ps(dummy_mask,fscal);
603 /* Update vectorial force */
604 fix0 = _mm_macc_ps(dx00,fscal,fix0);
605 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
606 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
608 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
609 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
610 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 /* REACTION-FIELD ELECTROSTATICS */
617 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
618 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
620 /* Update potential sum for this i atom from the interaction with this j atom. */
621 velec = _mm_andnot_ps(dummy_mask,velec);
622 velecsum = _mm_add_ps(velecsum,velec);
626 fscal = _mm_andnot_ps(dummy_mask,fscal);
628 /* Update vectorial force */
629 fix0 = _mm_macc_ps(dx01,fscal,fix0);
630 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
631 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
633 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
634 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
635 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 /* REACTION-FIELD ELECTROSTATICS */
642 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
643 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
645 /* Update potential sum for this i atom from the interaction with this j atom. */
646 velec = _mm_andnot_ps(dummy_mask,velec);
647 velecsum = _mm_add_ps(velecsum,velec);
651 fscal = _mm_andnot_ps(dummy_mask,fscal);
653 /* Update vectorial force */
654 fix0 = _mm_macc_ps(dx02,fscal,fix0);
655 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
656 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
658 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
659 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
660 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 /* REACTION-FIELD ELECTROSTATICS */
667 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
668 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm_andnot_ps(dummy_mask,velec);
672 velecsum = _mm_add_ps(velecsum,velec);
676 fscal = _mm_andnot_ps(dummy_mask,fscal);
678 /* Update vectorial force */
679 fix1 = _mm_macc_ps(dx10,fscal,fix1);
680 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
681 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
683 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
684 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
685 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
687 /**************************
688 * CALCULATE INTERACTIONS *
689 **************************/
691 /* REACTION-FIELD ELECTROSTATICS */
692 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
693 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
695 /* Update potential sum for this i atom from the interaction with this j atom. */
696 velec = _mm_andnot_ps(dummy_mask,velec);
697 velecsum = _mm_add_ps(velecsum,velec);
701 fscal = _mm_andnot_ps(dummy_mask,fscal);
703 /* Update vectorial force */
704 fix1 = _mm_macc_ps(dx11,fscal,fix1);
705 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
706 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
708 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
709 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
710 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 /* REACTION-FIELD ELECTROSTATICS */
717 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
718 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
720 /* Update potential sum for this i atom from the interaction with this j atom. */
721 velec = _mm_andnot_ps(dummy_mask,velec);
722 velecsum = _mm_add_ps(velecsum,velec);
726 fscal = _mm_andnot_ps(dummy_mask,fscal);
728 /* Update vectorial force */
729 fix1 = _mm_macc_ps(dx12,fscal,fix1);
730 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
731 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
733 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
734 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
735 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
737 /**************************
738 * CALCULATE INTERACTIONS *
739 **************************/
741 /* REACTION-FIELD ELECTROSTATICS */
742 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
743 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
745 /* Update potential sum for this i atom from the interaction with this j atom. */
746 velec = _mm_andnot_ps(dummy_mask,velec);
747 velecsum = _mm_add_ps(velecsum,velec);
751 fscal = _mm_andnot_ps(dummy_mask,fscal);
753 /* Update vectorial force */
754 fix2 = _mm_macc_ps(dx20,fscal,fix2);
755 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
756 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
758 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
759 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
760 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
762 /**************************
763 * CALCULATE INTERACTIONS *
764 **************************/
766 /* REACTION-FIELD ELECTROSTATICS */
767 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
768 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
770 /* Update potential sum for this i atom from the interaction with this j atom. */
771 velec = _mm_andnot_ps(dummy_mask,velec);
772 velecsum = _mm_add_ps(velecsum,velec);
776 fscal = _mm_andnot_ps(dummy_mask,fscal);
778 /* Update vectorial force */
779 fix2 = _mm_macc_ps(dx21,fscal,fix2);
780 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
781 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
783 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
784 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
785 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 /* REACTION-FIELD ELECTROSTATICS */
792 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
793 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
795 /* Update potential sum for this i atom from the interaction with this j atom. */
796 velec = _mm_andnot_ps(dummy_mask,velec);
797 velecsum = _mm_add_ps(velecsum,velec);
801 fscal = _mm_andnot_ps(dummy_mask,fscal);
803 /* Update vectorial force */
804 fix2 = _mm_macc_ps(dx22,fscal,fix2);
805 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
806 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
808 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
809 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
810 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
812 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
813 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
814 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
815 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
817 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
818 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
820 /* Inner loop uses 315 flops */
823 /* End of innermost loop */
825 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
826 f+i_coord_offset,fshift+i_shift_offset);
829 /* Update potential energies */
830 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
832 /* Increment number of inner iterations */
833 inneriter += j_index_end - j_index_start;
835 /* Outer loop uses 19 flops */
838 /* Increment number of outer iterations */
841 /* Update outer/inner flops */
843 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*315);
846 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_128_fma_single
847 * Electrostatics interaction: ReactionField
848 * VdW interaction: None
849 * Geometry: Water3-Water3
850 * Calculate force/pot: Force
853 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_128_fma_single
854 (t_nblist * gmx_restrict nlist,
855 rvec * gmx_restrict xx,
856 rvec * gmx_restrict ff,
857 t_forcerec * gmx_restrict fr,
858 t_mdatoms * gmx_restrict mdatoms,
859 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
860 t_nrnb * gmx_restrict nrnb)
862 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
863 * just 0 for non-waters.
864 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
865 * jnr indices corresponding to data put in the four positions in the SIMD register.
867 int i_shift_offset,i_coord_offset,outeriter,inneriter;
868 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
869 int jnrA,jnrB,jnrC,jnrD;
870 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
871 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
872 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
874 real *shiftvec,*fshift,*x,*f;
875 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
877 __m128 fscal,rcutoff,rcutoff2,jidxall;
879 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
881 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
883 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
884 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
885 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
886 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
887 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
888 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
889 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
890 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
891 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
892 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
893 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
894 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
895 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
896 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
897 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
898 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
899 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
901 __m128 dummy_mask,cutoff_mask;
902 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
903 __m128 one = _mm_set1_ps(1.0);
904 __m128 two = _mm_set1_ps(2.0);
910 jindex = nlist->jindex;
912 shiftidx = nlist->shift;
914 shiftvec = fr->shift_vec[0];
915 fshift = fr->fshift[0];
916 facel = _mm_set1_ps(fr->epsfac);
917 charge = mdatoms->chargeA;
918 krf = _mm_set1_ps(fr->ic->k_rf);
919 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
920 crf = _mm_set1_ps(fr->ic->c_rf);
922 /* Setup water-specific parameters */
923 inr = nlist->iinr[0];
924 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
925 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
926 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
928 jq0 = _mm_set1_ps(charge[inr+0]);
929 jq1 = _mm_set1_ps(charge[inr+1]);
930 jq2 = _mm_set1_ps(charge[inr+2]);
931 qq00 = _mm_mul_ps(iq0,jq0);
932 qq01 = _mm_mul_ps(iq0,jq1);
933 qq02 = _mm_mul_ps(iq0,jq2);
934 qq10 = _mm_mul_ps(iq1,jq0);
935 qq11 = _mm_mul_ps(iq1,jq1);
936 qq12 = _mm_mul_ps(iq1,jq2);
937 qq20 = _mm_mul_ps(iq2,jq0);
938 qq21 = _mm_mul_ps(iq2,jq1);
939 qq22 = _mm_mul_ps(iq2,jq2);
941 /* Avoid stupid compiler warnings */
942 jnrA = jnrB = jnrC = jnrD = 0;
951 for(iidx=0;iidx<4*DIM;iidx++)
956 /* Start outer loop over neighborlists */
957 for(iidx=0; iidx<nri; iidx++)
959 /* Load shift vector for this list */
960 i_shift_offset = DIM*shiftidx[iidx];
962 /* Load limits for loop over neighbors */
963 j_index_start = jindex[iidx];
964 j_index_end = jindex[iidx+1];
966 /* Get outer coordinate index */
968 i_coord_offset = DIM*inr;
970 /* Load i particle coords and add shift vector */
971 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
972 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
974 fix0 = _mm_setzero_ps();
975 fiy0 = _mm_setzero_ps();
976 fiz0 = _mm_setzero_ps();
977 fix1 = _mm_setzero_ps();
978 fiy1 = _mm_setzero_ps();
979 fiz1 = _mm_setzero_ps();
980 fix2 = _mm_setzero_ps();
981 fiy2 = _mm_setzero_ps();
982 fiz2 = _mm_setzero_ps();
984 /* Start inner kernel loop */
985 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
988 /* Get j neighbor index, and coordinate index */
993 j_coord_offsetA = DIM*jnrA;
994 j_coord_offsetB = DIM*jnrB;
995 j_coord_offsetC = DIM*jnrC;
996 j_coord_offsetD = DIM*jnrD;
998 /* load j atom coordinates */
999 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1000 x+j_coord_offsetC,x+j_coord_offsetD,
1001 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1003 /* Calculate displacement vector */
1004 dx00 = _mm_sub_ps(ix0,jx0);
1005 dy00 = _mm_sub_ps(iy0,jy0);
1006 dz00 = _mm_sub_ps(iz0,jz0);
1007 dx01 = _mm_sub_ps(ix0,jx1);
1008 dy01 = _mm_sub_ps(iy0,jy1);
1009 dz01 = _mm_sub_ps(iz0,jz1);
1010 dx02 = _mm_sub_ps(ix0,jx2);
1011 dy02 = _mm_sub_ps(iy0,jy2);
1012 dz02 = _mm_sub_ps(iz0,jz2);
1013 dx10 = _mm_sub_ps(ix1,jx0);
1014 dy10 = _mm_sub_ps(iy1,jy0);
1015 dz10 = _mm_sub_ps(iz1,jz0);
1016 dx11 = _mm_sub_ps(ix1,jx1);
1017 dy11 = _mm_sub_ps(iy1,jy1);
1018 dz11 = _mm_sub_ps(iz1,jz1);
1019 dx12 = _mm_sub_ps(ix1,jx2);
1020 dy12 = _mm_sub_ps(iy1,jy2);
1021 dz12 = _mm_sub_ps(iz1,jz2);
1022 dx20 = _mm_sub_ps(ix2,jx0);
1023 dy20 = _mm_sub_ps(iy2,jy0);
1024 dz20 = _mm_sub_ps(iz2,jz0);
1025 dx21 = _mm_sub_ps(ix2,jx1);
1026 dy21 = _mm_sub_ps(iy2,jy1);
1027 dz21 = _mm_sub_ps(iz2,jz1);
1028 dx22 = _mm_sub_ps(ix2,jx2);
1029 dy22 = _mm_sub_ps(iy2,jy2);
1030 dz22 = _mm_sub_ps(iz2,jz2);
1032 /* Calculate squared distance and things based on it */
1033 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1034 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1035 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1036 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1037 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1038 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1039 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1040 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1041 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1043 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1044 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1045 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1046 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1047 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1048 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1049 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1050 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1051 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1053 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1054 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1055 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1056 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1057 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1058 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1059 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1060 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1061 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1063 fjx0 = _mm_setzero_ps();
1064 fjy0 = _mm_setzero_ps();
1065 fjz0 = _mm_setzero_ps();
1066 fjx1 = _mm_setzero_ps();
1067 fjy1 = _mm_setzero_ps();
1068 fjz1 = _mm_setzero_ps();
1069 fjx2 = _mm_setzero_ps();
1070 fjy2 = _mm_setzero_ps();
1071 fjz2 = _mm_setzero_ps();
1073 /**************************
1074 * CALCULATE INTERACTIONS *
1075 **************************/
1077 /* REACTION-FIELD ELECTROSTATICS */
1078 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1082 /* Update vectorial force */
1083 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1084 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1085 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1087 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1088 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1089 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 /* REACTION-FIELD ELECTROSTATICS */
1096 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1100 /* Update vectorial force */
1101 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1102 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1103 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1105 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1106 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1107 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1109 /**************************
1110 * CALCULATE INTERACTIONS *
1111 **************************/
1113 /* REACTION-FIELD ELECTROSTATICS */
1114 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1118 /* Update vectorial force */
1119 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1120 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1121 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1123 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1124 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1125 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* REACTION-FIELD ELECTROSTATICS */
1132 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1136 /* Update vectorial force */
1137 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1138 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1139 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1141 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1142 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1143 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 /* REACTION-FIELD ELECTROSTATICS */
1150 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1154 /* Update vectorial force */
1155 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1156 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1157 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1159 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1160 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1161 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 /* REACTION-FIELD ELECTROSTATICS */
1168 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1172 /* Update vectorial force */
1173 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1174 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1175 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1177 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1178 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1179 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1190 /* Update vectorial force */
1191 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1192 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1193 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1195 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1196 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1197 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 /* REACTION-FIELD ELECTROSTATICS */
1204 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1208 /* Update vectorial force */
1209 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1210 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1211 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1213 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1214 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1215 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 /* REACTION-FIELD ELECTROSTATICS */
1222 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1226 /* Update vectorial force */
1227 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1228 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1229 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1231 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1232 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1233 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1235 fjptrA = f+j_coord_offsetA;
1236 fjptrB = f+j_coord_offsetB;
1237 fjptrC = f+j_coord_offsetC;
1238 fjptrD = f+j_coord_offsetD;
1240 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1241 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1243 /* Inner loop uses 270 flops */
1246 if(jidx<j_index_end)
1249 /* Get j neighbor index, and coordinate index */
1250 jnrlistA = jjnr[jidx];
1251 jnrlistB = jjnr[jidx+1];
1252 jnrlistC = jjnr[jidx+2];
1253 jnrlistD = jjnr[jidx+3];
1254 /* Sign of each element will be negative for non-real atoms.
1255 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1256 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1258 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1259 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1260 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1261 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1262 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1263 j_coord_offsetA = DIM*jnrA;
1264 j_coord_offsetB = DIM*jnrB;
1265 j_coord_offsetC = DIM*jnrC;
1266 j_coord_offsetD = DIM*jnrD;
1268 /* load j atom coordinates */
1269 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1270 x+j_coord_offsetC,x+j_coord_offsetD,
1271 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1273 /* Calculate displacement vector */
1274 dx00 = _mm_sub_ps(ix0,jx0);
1275 dy00 = _mm_sub_ps(iy0,jy0);
1276 dz00 = _mm_sub_ps(iz0,jz0);
1277 dx01 = _mm_sub_ps(ix0,jx1);
1278 dy01 = _mm_sub_ps(iy0,jy1);
1279 dz01 = _mm_sub_ps(iz0,jz1);
1280 dx02 = _mm_sub_ps(ix0,jx2);
1281 dy02 = _mm_sub_ps(iy0,jy2);
1282 dz02 = _mm_sub_ps(iz0,jz2);
1283 dx10 = _mm_sub_ps(ix1,jx0);
1284 dy10 = _mm_sub_ps(iy1,jy0);
1285 dz10 = _mm_sub_ps(iz1,jz0);
1286 dx11 = _mm_sub_ps(ix1,jx1);
1287 dy11 = _mm_sub_ps(iy1,jy1);
1288 dz11 = _mm_sub_ps(iz1,jz1);
1289 dx12 = _mm_sub_ps(ix1,jx2);
1290 dy12 = _mm_sub_ps(iy1,jy2);
1291 dz12 = _mm_sub_ps(iz1,jz2);
1292 dx20 = _mm_sub_ps(ix2,jx0);
1293 dy20 = _mm_sub_ps(iy2,jy0);
1294 dz20 = _mm_sub_ps(iz2,jz0);
1295 dx21 = _mm_sub_ps(ix2,jx1);
1296 dy21 = _mm_sub_ps(iy2,jy1);
1297 dz21 = _mm_sub_ps(iz2,jz1);
1298 dx22 = _mm_sub_ps(ix2,jx2);
1299 dy22 = _mm_sub_ps(iy2,jy2);
1300 dz22 = _mm_sub_ps(iz2,jz2);
1302 /* Calculate squared distance and things based on it */
1303 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1304 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1305 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1306 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1307 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1308 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1309 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1310 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1311 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1313 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1314 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1315 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1316 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1317 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1318 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1319 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1320 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1321 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1323 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1324 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1325 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1326 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1327 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1328 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1329 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1330 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1331 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1333 fjx0 = _mm_setzero_ps();
1334 fjy0 = _mm_setzero_ps();
1335 fjz0 = _mm_setzero_ps();
1336 fjx1 = _mm_setzero_ps();
1337 fjy1 = _mm_setzero_ps();
1338 fjz1 = _mm_setzero_ps();
1339 fjx2 = _mm_setzero_ps();
1340 fjy2 = _mm_setzero_ps();
1341 fjz2 = _mm_setzero_ps();
1343 /**************************
1344 * CALCULATE INTERACTIONS *
1345 **************************/
1347 /* REACTION-FIELD ELECTROSTATICS */
1348 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1352 fscal = _mm_andnot_ps(dummy_mask,fscal);
1354 /* Update vectorial force */
1355 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1356 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1357 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1359 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1360 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1361 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1363 /**************************
1364 * CALCULATE INTERACTIONS *
1365 **************************/
1367 /* REACTION-FIELD ELECTROSTATICS */
1368 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1372 fscal = _mm_andnot_ps(dummy_mask,fscal);
1374 /* Update vectorial force */
1375 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1376 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1377 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1379 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1380 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1381 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1383 /**************************
1384 * CALCULATE INTERACTIONS *
1385 **************************/
1387 /* REACTION-FIELD ELECTROSTATICS */
1388 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1392 fscal = _mm_andnot_ps(dummy_mask,fscal);
1394 /* Update vectorial force */
1395 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1396 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1397 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1399 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1400 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1401 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 /* REACTION-FIELD ELECTROSTATICS */
1408 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1412 fscal = _mm_andnot_ps(dummy_mask,fscal);
1414 /* Update vectorial force */
1415 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1416 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1417 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1419 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1420 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1421 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1423 /**************************
1424 * CALCULATE INTERACTIONS *
1425 **************************/
1427 /* REACTION-FIELD ELECTROSTATICS */
1428 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1432 fscal = _mm_andnot_ps(dummy_mask,fscal);
1434 /* Update vectorial force */
1435 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1436 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1437 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1439 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1440 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1441 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1443 /**************************
1444 * CALCULATE INTERACTIONS *
1445 **************************/
1447 /* REACTION-FIELD ELECTROSTATICS */
1448 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1452 fscal = _mm_andnot_ps(dummy_mask,fscal);
1454 /* Update vectorial force */
1455 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1456 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1457 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1459 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1460 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1461 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1463 /**************************
1464 * CALCULATE INTERACTIONS *
1465 **************************/
1467 /* REACTION-FIELD ELECTROSTATICS */
1468 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1472 fscal = _mm_andnot_ps(dummy_mask,fscal);
1474 /* Update vectorial force */
1475 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1476 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1477 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1479 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1480 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1481 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 /* REACTION-FIELD ELECTROSTATICS */
1488 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1492 fscal = _mm_andnot_ps(dummy_mask,fscal);
1494 /* Update vectorial force */
1495 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1496 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1497 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1499 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1500 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1501 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* REACTION-FIELD ELECTROSTATICS */
1508 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1512 fscal = _mm_andnot_ps(dummy_mask,fscal);
1514 /* Update vectorial force */
1515 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1516 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1517 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1519 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1520 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1521 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1523 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1524 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1525 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1526 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1528 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1529 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1531 /* Inner loop uses 270 flops */
1534 /* End of innermost loop */
1536 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1537 f+i_coord_offset,fshift+i_shift_offset);
1539 /* Increment number of inner iterations */
1540 inneriter += j_index_end - j_index_start;
1542 /* Outer loop uses 18 flops */
1545 /* Increment number of outer iterations */
1548 /* Update outer/inner flops */
1550 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);