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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_avx_128_fma_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 * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
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 AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
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;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
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 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 krf = _mm_set1_ps(fr->ic->k_rf);
126 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
127 crf = _mm_set1_ps(fr->ic->c_rf);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
132 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
133 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 jq0 = _mm_set1_ps(charge[inr+0]);
136 jq1 = _mm_set1_ps(charge[inr+1]);
137 jq2 = _mm_set1_ps(charge[inr+2]);
138 qq00 = _mm_mul_ps(iq0,jq0);
139 qq01 = _mm_mul_ps(iq0,jq1);
140 qq02 = _mm_mul_ps(iq0,jq2);
141 qq10 = _mm_mul_ps(iq1,jq0);
142 qq11 = _mm_mul_ps(iq1,jq1);
143 qq12 = _mm_mul_ps(iq1,jq2);
144 qq20 = _mm_mul_ps(iq2,jq0);
145 qq21 = _mm_mul_ps(iq2,jq1);
146 qq22 = _mm_mul_ps(iq2,jq2);
148 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
149 rcutoff_scalar = fr->rcoulomb;
150 rcutoff = _mm_set1_ps(rcutoff_scalar);
151 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
153 /* Avoid stupid compiler warnings */
154 jnrA = jnrB = jnrC = jnrD = 0;
163 for(iidx=0;iidx<4*DIM;iidx++)
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
186 fix0 = _mm_setzero_ps();
187 fiy0 = _mm_setzero_ps();
188 fiz0 = _mm_setzero_ps();
189 fix1 = _mm_setzero_ps();
190 fiy1 = _mm_setzero_ps();
191 fiz1 = _mm_setzero_ps();
192 fix2 = _mm_setzero_ps();
193 fiy2 = _mm_setzero_ps();
194 fiz2 = _mm_setzero_ps();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_ps();
199 /* Start inner kernel loop */
200 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
203 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
210 j_coord_offsetC = DIM*jnrC;
211 j_coord_offsetD = DIM*jnrD;
213 /* load j atom coordinates */
214 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
215 x+j_coord_offsetC,x+j_coord_offsetD,
216 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_ps(ix0,jx0);
220 dy00 = _mm_sub_ps(iy0,jy0);
221 dz00 = _mm_sub_ps(iz0,jz0);
222 dx01 = _mm_sub_ps(ix0,jx1);
223 dy01 = _mm_sub_ps(iy0,jy1);
224 dz01 = _mm_sub_ps(iz0,jz1);
225 dx02 = _mm_sub_ps(ix0,jx2);
226 dy02 = _mm_sub_ps(iy0,jy2);
227 dz02 = _mm_sub_ps(iz0,jz2);
228 dx10 = _mm_sub_ps(ix1,jx0);
229 dy10 = _mm_sub_ps(iy1,jy0);
230 dz10 = _mm_sub_ps(iz1,jz0);
231 dx11 = _mm_sub_ps(ix1,jx1);
232 dy11 = _mm_sub_ps(iy1,jy1);
233 dz11 = _mm_sub_ps(iz1,jz1);
234 dx12 = _mm_sub_ps(ix1,jx2);
235 dy12 = _mm_sub_ps(iy1,jy2);
236 dz12 = _mm_sub_ps(iz1,jz2);
237 dx20 = _mm_sub_ps(ix2,jx0);
238 dy20 = _mm_sub_ps(iy2,jy0);
239 dz20 = _mm_sub_ps(iz2,jz0);
240 dx21 = _mm_sub_ps(ix2,jx1);
241 dy21 = _mm_sub_ps(iy2,jy1);
242 dz21 = _mm_sub_ps(iz2,jz1);
243 dx22 = _mm_sub_ps(ix2,jx2);
244 dy22 = _mm_sub_ps(iy2,jy2);
245 dz22 = _mm_sub_ps(iz2,jz2);
247 /* Calculate squared distance and things based on it */
248 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
249 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
250 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
251 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
252 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
253 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
254 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
255 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
256 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
258 rinv00 = gmx_mm_invsqrt_ps(rsq00);
259 rinv01 = gmx_mm_invsqrt_ps(rsq01);
260 rinv02 = gmx_mm_invsqrt_ps(rsq02);
261 rinv10 = gmx_mm_invsqrt_ps(rsq10);
262 rinv11 = gmx_mm_invsqrt_ps(rsq11);
263 rinv12 = gmx_mm_invsqrt_ps(rsq12);
264 rinv20 = gmx_mm_invsqrt_ps(rsq20);
265 rinv21 = gmx_mm_invsqrt_ps(rsq21);
266 rinv22 = gmx_mm_invsqrt_ps(rsq22);
268 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
269 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
270 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
271 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
272 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
273 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
274 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
275 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
276 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
278 fjx0 = _mm_setzero_ps();
279 fjy0 = _mm_setzero_ps();
280 fjz0 = _mm_setzero_ps();
281 fjx1 = _mm_setzero_ps();
282 fjy1 = _mm_setzero_ps();
283 fjz1 = _mm_setzero_ps();
284 fjx2 = _mm_setzero_ps();
285 fjy2 = _mm_setzero_ps();
286 fjz2 = _mm_setzero_ps();
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 if (gmx_mm_any_lt(rsq00,rcutoff2))
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
297 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
299 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velec = _mm_and_ps(velec,cutoff_mask);
303 velecsum = _mm_add_ps(velecsum,velec);
307 fscal = _mm_and_ps(fscal,cutoff_mask);
309 /* Update vectorial force */
310 fix0 = _mm_macc_ps(dx00,fscal,fix0);
311 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
312 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
314 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
315 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
316 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 if (gmx_mm_any_lt(rsq01,rcutoff2))
327 /* REACTION-FIELD ELECTROSTATICS */
328 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
329 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
331 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_ps(velec,cutoff_mask);
335 velecsum = _mm_add_ps(velecsum,velec);
339 fscal = _mm_and_ps(fscal,cutoff_mask);
341 /* Update vectorial force */
342 fix0 = _mm_macc_ps(dx01,fscal,fix0);
343 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
344 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
346 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
347 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
348 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm_any_lt(rsq02,rcutoff2))
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
361 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
363 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_ps(velec,cutoff_mask);
367 velecsum = _mm_add_ps(velecsum,velec);
371 fscal = _mm_and_ps(fscal,cutoff_mask);
373 /* Update vectorial force */
374 fix0 = _mm_macc_ps(dx02,fscal,fix0);
375 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
376 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
378 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
379 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
380 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq10,rcutoff2))
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
393 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
395 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velec = _mm_and_ps(velec,cutoff_mask);
399 velecsum = _mm_add_ps(velecsum,velec);
403 fscal = _mm_and_ps(fscal,cutoff_mask);
405 /* Update vectorial force */
406 fix1 = _mm_macc_ps(dx10,fscal,fix1);
407 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
408 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
410 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
411 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
412 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 if (gmx_mm_any_lt(rsq11,rcutoff2))
423 /* REACTION-FIELD ELECTROSTATICS */
424 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
425 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
427 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velec = _mm_and_ps(velec,cutoff_mask);
431 velecsum = _mm_add_ps(velecsum,velec);
435 fscal = _mm_and_ps(fscal,cutoff_mask);
437 /* Update vectorial force */
438 fix1 = _mm_macc_ps(dx11,fscal,fix1);
439 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
440 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
442 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
443 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
444 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 if (gmx_mm_any_lt(rsq12,rcutoff2))
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
457 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
459 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_ps(velec,cutoff_mask);
463 velecsum = _mm_add_ps(velecsum,velec);
467 fscal = _mm_and_ps(fscal,cutoff_mask);
469 /* Update vectorial force */
470 fix1 = _mm_macc_ps(dx12,fscal,fix1);
471 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
472 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
474 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
475 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
476 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 if (gmx_mm_any_lt(rsq20,rcutoff2))
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
489 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
491 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velec = _mm_and_ps(velec,cutoff_mask);
495 velecsum = _mm_add_ps(velecsum,velec);
499 fscal = _mm_and_ps(fscal,cutoff_mask);
501 /* Update vectorial force */
502 fix2 = _mm_macc_ps(dx20,fscal,fix2);
503 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
504 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
506 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
507 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
508 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq21,rcutoff2))
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
521 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
523 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _mm_and_ps(velec,cutoff_mask);
527 velecsum = _mm_add_ps(velecsum,velec);
531 fscal = _mm_and_ps(fscal,cutoff_mask);
533 /* Update vectorial force */
534 fix2 = _mm_macc_ps(dx21,fscal,fix2);
535 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
536 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
538 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
539 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
540 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 if (gmx_mm_any_lt(rsq22,rcutoff2))
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
553 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
555 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_ps(velec,cutoff_mask);
559 velecsum = _mm_add_ps(velecsum,velec);
563 fscal = _mm_and_ps(fscal,cutoff_mask);
565 /* Update vectorial force */
566 fix2 = _mm_macc_ps(dx22,fscal,fix2);
567 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
568 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
570 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
571 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
572 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
576 fjptrA = f+j_coord_offsetA;
577 fjptrB = f+j_coord_offsetB;
578 fjptrC = f+j_coord_offsetC;
579 fjptrD = f+j_coord_offsetD;
581 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
582 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
584 /* Inner loop uses 351 flops */
590 /* Get j neighbor index, and coordinate index */
591 jnrlistA = jjnr[jidx];
592 jnrlistB = jjnr[jidx+1];
593 jnrlistC = jjnr[jidx+2];
594 jnrlistD = jjnr[jidx+3];
595 /* Sign of each element will be negative for non-real atoms.
596 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
597 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
599 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
600 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
601 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
602 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
603 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
604 j_coord_offsetA = DIM*jnrA;
605 j_coord_offsetB = DIM*jnrB;
606 j_coord_offsetC = DIM*jnrC;
607 j_coord_offsetD = DIM*jnrD;
609 /* load j atom coordinates */
610 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
611 x+j_coord_offsetC,x+j_coord_offsetD,
612 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
614 /* Calculate displacement vector */
615 dx00 = _mm_sub_ps(ix0,jx0);
616 dy00 = _mm_sub_ps(iy0,jy0);
617 dz00 = _mm_sub_ps(iz0,jz0);
618 dx01 = _mm_sub_ps(ix0,jx1);
619 dy01 = _mm_sub_ps(iy0,jy1);
620 dz01 = _mm_sub_ps(iz0,jz1);
621 dx02 = _mm_sub_ps(ix0,jx2);
622 dy02 = _mm_sub_ps(iy0,jy2);
623 dz02 = _mm_sub_ps(iz0,jz2);
624 dx10 = _mm_sub_ps(ix1,jx0);
625 dy10 = _mm_sub_ps(iy1,jy0);
626 dz10 = _mm_sub_ps(iz1,jz0);
627 dx11 = _mm_sub_ps(ix1,jx1);
628 dy11 = _mm_sub_ps(iy1,jy1);
629 dz11 = _mm_sub_ps(iz1,jz1);
630 dx12 = _mm_sub_ps(ix1,jx2);
631 dy12 = _mm_sub_ps(iy1,jy2);
632 dz12 = _mm_sub_ps(iz1,jz2);
633 dx20 = _mm_sub_ps(ix2,jx0);
634 dy20 = _mm_sub_ps(iy2,jy0);
635 dz20 = _mm_sub_ps(iz2,jz0);
636 dx21 = _mm_sub_ps(ix2,jx1);
637 dy21 = _mm_sub_ps(iy2,jy1);
638 dz21 = _mm_sub_ps(iz2,jz1);
639 dx22 = _mm_sub_ps(ix2,jx2);
640 dy22 = _mm_sub_ps(iy2,jy2);
641 dz22 = _mm_sub_ps(iz2,jz2);
643 /* Calculate squared distance and things based on it */
644 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
645 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
646 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
647 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
648 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
649 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
650 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
651 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
652 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
654 rinv00 = gmx_mm_invsqrt_ps(rsq00);
655 rinv01 = gmx_mm_invsqrt_ps(rsq01);
656 rinv02 = gmx_mm_invsqrt_ps(rsq02);
657 rinv10 = gmx_mm_invsqrt_ps(rsq10);
658 rinv11 = gmx_mm_invsqrt_ps(rsq11);
659 rinv12 = gmx_mm_invsqrt_ps(rsq12);
660 rinv20 = gmx_mm_invsqrt_ps(rsq20);
661 rinv21 = gmx_mm_invsqrt_ps(rsq21);
662 rinv22 = gmx_mm_invsqrt_ps(rsq22);
664 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
665 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
666 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
667 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
668 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
669 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
670 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
671 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
672 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
674 fjx0 = _mm_setzero_ps();
675 fjy0 = _mm_setzero_ps();
676 fjz0 = _mm_setzero_ps();
677 fjx1 = _mm_setzero_ps();
678 fjy1 = _mm_setzero_ps();
679 fjz1 = _mm_setzero_ps();
680 fjx2 = _mm_setzero_ps();
681 fjy2 = _mm_setzero_ps();
682 fjz2 = _mm_setzero_ps();
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 if (gmx_mm_any_lt(rsq00,rcutoff2))
691 /* REACTION-FIELD ELECTROSTATICS */
692 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
693 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
695 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_and_ps(velec,cutoff_mask);
699 velec = _mm_andnot_ps(dummy_mask,velec);
700 velecsum = _mm_add_ps(velecsum,velec);
704 fscal = _mm_and_ps(fscal,cutoff_mask);
706 fscal = _mm_andnot_ps(dummy_mask,fscal);
708 /* Update vectorial force */
709 fix0 = _mm_macc_ps(dx00,fscal,fix0);
710 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
711 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
713 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
714 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
715 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 if (gmx_mm_any_lt(rsq01,rcutoff2))
726 /* REACTION-FIELD ELECTROSTATICS */
727 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
728 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
730 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _mm_and_ps(velec,cutoff_mask);
734 velec = _mm_andnot_ps(dummy_mask,velec);
735 velecsum = _mm_add_ps(velecsum,velec);
739 fscal = _mm_and_ps(fscal,cutoff_mask);
741 fscal = _mm_andnot_ps(dummy_mask,fscal);
743 /* Update vectorial force */
744 fix0 = _mm_macc_ps(dx01,fscal,fix0);
745 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
746 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
748 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
749 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
750 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 if (gmx_mm_any_lt(rsq02,rcutoff2))
761 /* REACTION-FIELD ELECTROSTATICS */
762 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
763 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
765 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_and_ps(velec,cutoff_mask);
769 velec = _mm_andnot_ps(dummy_mask,velec);
770 velecsum = _mm_add_ps(velecsum,velec);
774 fscal = _mm_and_ps(fscal,cutoff_mask);
776 fscal = _mm_andnot_ps(dummy_mask,fscal);
778 /* Update vectorial force */
779 fix0 = _mm_macc_ps(dx02,fscal,fix0);
780 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
781 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
783 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
784 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
785 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 if (gmx_mm_any_lt(rsq10,rcutoff2))
796 /* REACTION-FIELD ELECTROSTATICS */
797 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
798 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
800 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_and_ps(velec,cutoff_mask);
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_and_ps(fscal,cutoff_mask);
811 fscal = _mm_andnot_ps(dummy_mask,fscal);
813 /* Update vectorial force */
814 fix1 = _mm_macc_ps(dx10,fscal,fix1);
815 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
816 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
818 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
819 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
820 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq11,rcutoff2))
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
833 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
835 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_and_ps(velec,cutoff_mask);
839 velec = _mm_andnot_ps(dummy_mask,velec);
840 velecsum = _mm_add_ps(velecsum,velec);
844 fscal = _mm_and_ps(fscal,cutoff_mask);
846 fscal = _mm_andnot_ps(dummy_mask,fscal);
848 /* Update vectorial force */
849 fix1 = _mm_macc_ps(dx11,fscal,fix1);
850 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
851 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
853 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
854 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
855 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq12,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
868 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
870 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_ps(velec,cutoff_mask);
874 velec = _mm_andnot_ps(dummy_mask,velec);
875 velecsum = _mm_add_ps(velecsum,velec);
879 fscal = _mm_and_ps(fscal,cutoff_mask);
881 fscal = _mm_andnot_ps(dummy_mask,fscal);
883 /* Update vectorial force */
884 fix1 = _mm_macc_ps(dx12,fscal,fix1);
885 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
886 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
888 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
889 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
890 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm_any_lt(rsq20,rcutoff2))
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
903 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
905 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_and_ps(velec,cutoff_mask);
909 velec = _mm_andnot_ps(dummy_mask,velec);
910 velecsum = _mm_add_ps(velecsum,velec);
914 fscal = _mm_and_ps(fscal,cutoff_mask);
916 fscal = _mm_andnot_ps(dummy_mask,fscal);
918 /* Update vectorial force */
919 fix2 = _mm_macc_ps(dx20,fscal,fix2);
920 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
921 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
923 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
924 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
925 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq21,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
938 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
940 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_ps(velec,cutoff_mask);
944 velec = _mm_andnot_ps(dummy_mask,velec);
945 velecsum = _mm_add_ps(velecsum,velec);
949 fscal = _mm_and_ps(fscal,cutoff_mask);
951 fscal = _mm_andnot_ps(dummy_mask,fscal);
953 /* Update vectorial force */
954 fix2 = _mm_macc_ps(dx21,fscal,fix2);
955 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
956 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
958 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
959 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
960 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq22,rcutoff2))
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
973 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
975 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_ps(velec,cutoff_mask);
979 velec = _mm_andnot_ps(dummy_mask,velec);
980 velecsum = _mm_add_ps(velecsum,velec);
984 fscal = _mm_and_ps(fscal,cutoff_mask);
986 fscal = _mm_andnot_ps(dummy_mask,fscal);
988 /* Update vectorial force */
989 fix2 = _mm_macc_ps(dx22,fscal,fix2);
990 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
991 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
993 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
994 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
995 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
999 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1000 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1001 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1002 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1004 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1005 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1007 /* Inner loop uses 351 flops */
1010 /* End of innermost loop */
1012 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1013 f+i_coord_offset,fshift+i_shift_offset);
1016 /* Update potential energies */
1017 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1019 /* Increment number of inner iterations */
1020 inneriter += j_index_end - j_index_start;
1022 /* Outer loop uses 19 flops */
1025 /* Increment number of outer iterations */
1028 /* Update outer/inner flops */
1030 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*351);
1033 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_single
1034 * Electrostatics interaction: ReactionField
1035 * VdW interaction: None
1036 * Geometry: Water3-Water3
1037 * Calculate force/pot: Force
1040 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_single
1041 (t_nblist * gmx_restrict nlist,
1042 rvec * gmx_restrict xx,
1043 rvec * gmx_restrict ff,
1044 t_forcerec * gmx_restrict fr,
1045 t_mdatoms * gmx_restrict mdatoms,
1046 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1047 t_nrnb * gmx_restrict nrnb)
1049 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1050 * just 0 for non-waters.
1051 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1052 * jnr indices corresponding to data put in the four positions in the SIMD register.
1054 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1055 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1056 int jnrA,jnrB,jnrC,jnrD;
1057 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1058 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1059 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1060 real rcutoff_scalar;
1061 real *shiftvec,*fshift,*x,*f;
1062 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1063 real scratch[4*DIM];
1064 __m128 fscal,rcutoff,rcutoff2,jidxall;
1066 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1068 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1070 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1071 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1072 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1073 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1074 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1075 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1076 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1077 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1078 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1079 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1080 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1081 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1082 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1083 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1084 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1085 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1086 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1088 __m128 dummy_mask,cutoff_mask;
1089 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1090 __m128 one = _mm_set1_ps(1.0);
1091 __m128 two = _mm_set1_ps(2.0);
1097 jindex = nlist->jindex;
1099 shiftidx = nlist->shift;
1101 shiftvec = fr->shift_vec[0];
1102 fshift = fr->fshift[0];
1103 facel = _mm_set1_ps(fr->epsfac);
1104 charge = mdatoms->chargeA;
1105 krf = _mm_set1_ps(fr->ic->k_rf);
1106 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1107 crf = _mm_set1_ps(fr->ic->c_rf);
1109 /* Setup water-specific parameters */
1110 inr = nlist->iinr[0];
1111 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1112 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1113 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1115 jq0 = _mm_set1_ps(charge[inr+0]);
1116 jq1 = _mm_set1_ps(charge[inr+1]);
1117 jq2 = _mm_set1_ps(charge[inr+2]);
1118 qq00 = _mm_mul_ps(iq0,jq0);
1119 qq01 = _mm_mul_ps(iq0,jq1);
1120 qq02 = _mm_mul_ps(iq0,jq2);
1121 qq10 = _mm_mul_ps(iq1,jq0);
1122 qq11 = _mm_mul_ps(iq1,jq1);
1123 qq12 = _mm_mul_ps(iq1,jq2);
1124 qq20 = _mm_mul_ps(iq2,jq0);
1125 qq21 = _mm_mul_ps(iq2,jq1);
1126 qq22 = _mm_mul_ps(iq2,jq2);
1128 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1129 rcutoff_scalar = fr->rcoulomb;
1130 rcutoff = _mm_set1_ps(rcutoff_scalar);
1131 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1133 /* Avoid stupid compiler warnings */
1134 jnrA = jnrB = jnrC = jnrD = 0;
1135 j_coord_offsetA = 0;
1136 j_coord_offsetB = 0;
1137 j_coord_offsetC = 0;
1138 j_coord_offsetD = 0;
1143 for(iidx=0;iidx<4*DIM;iidx++)
1145 scratch[iidx] = 0.0;
1148 /* Start outer loop over neighborlists */
1149 for(iidx=0; iidx<nri; iidx++)
1151 /* Load shift vector for this list */
1152 i_shift_offset = DIM*shiftidx[iidx];
1154 /* Load limits for loop over neighbors */
1155 j_index_start = jindex[iidx];
1156 j_index_end = jindex[iidx+1];
1158 /* Get outer coordinate index */
1160 i_coord_offset = DIM*inr;
1162 /* Load i particle coords and add shift vector */
1163 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1166 fix0 = _mm_setzero_ps();
1167 fiy0 = _mm_setzero_ps();
1168 fiz0 = _mm_setzero_ps();
1169 fix1 = _mm_setzero_ps();
1170 fiy1 = _mm_setzero_ps();
1171 fiz1 = _mm_setzero_ps();
1172 fix2 = _mm_setzero_ps();
1173 fiy2 = _mm_setzero_ps();
1174 fiz2 = _mm_setzero_ps();
1176 /* Start inner kernel loop */
1177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1180 /* Get j neighbor index, and coordinate index */
1182 jnrB = jjnr[jidx+1];
1183 jnrC = jjnr[jidx+2];
1184 jnrD = jjnr[jidx+3];
1185 j_coord_offsetA = DIM*jnrA;
1186 j_coord_offsetB = DIM*jnrB;
1187 j_coord_offsetC = DIM*jnrC;
1188 j_coord_offsetD = DIM*jnrD;
1190 /* load j atom coordinates */
1191 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1192 x+j_coord_offsetC,x+j_coord_offsetD,
1193 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1195 /* Calculate displacement vector */
1196 dx00 = _mm_sub_ps(ix0,jx0);
1197 dy00 = _mm_sub_ps(iy0,jy0);
1198 dz00 = _mm_sub_ps(iz0,jz0);
1199 dx01 = _mm_sub_ps(ix0,jx1);
1200 dy01 = _mm_sub_ps(iy0,jy1);
1201 dz01 = _mm_sub_ps(iz0,jz1);
1202 dx02 = _mm_sub_ps(ix0,jx2);
1203 dy02 = _mm_sub_ps(iy0,jy2);
1204 dz02 = _mm_sub_ps(iz0,jz2);
1205 dx10 = _mm_sub_ps(ix1,jx0);
1206 dy10 = _mm_sub_ps(iy1,jy0);
1207 dz10 = _mm_sub_ps(iz1,jz0);
1208 dx11 = _mm_sub_ps(ix1,jx1);
1209 dy11 = _mm_sub_ps(iy1,jy1);
1210 dz11 = _mm_sub_ps(iz1,jz1);
1211 dx12 = _mm_sub_ps(ix1,jx2);
1212 dy12 = _mm_sub_ps(iy1,jy2);
1213 dz12 = _mm_sub_ps(iz1,jz2);
1214 dx20 = _mm_sub_ps(ix2,jx0);
1215 dy20 = _mm_sub_ps(iy2,jy0);
1216 dz20 = _mm_sub_ps(iz2,jz0);
1217 dx21 = _mm_sub_ps(ix2,jx1);
1218 dy21 = _mm_sub_ps(iy2,jy1);
1219 dz21 = _mm_sub_ps(iz2,jz1);
1220 dx22 = _mm_sub_ps(ix2,jx2);
1221 dy22 = _mm_sub_ps(iy2,jy2);
1222 dz22 = _mm_sub_ps(iz2,jz2);
1224 /* Calculate squared distance and things based on it */
1225 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1226 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1227 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1228 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1229 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1230 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1231 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1232 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1233 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1235 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1236 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1237 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1238 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1239 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1240 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1241 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1242 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1243 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1245 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1246 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1247 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1248 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1249 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1250 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1251 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1252 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1253 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1255 fjx0 = _mm_setzero_ps();
1256 fjy0 = _mm_setzero_ps();
1257 fjz0 = _mm_setzero_ps();
1258 fjx1 = _mm_setzero_ps();
1259 fjy1 = _mm_setzero_ps();
1260 fjz1 = _mm_setzero_ps();
1261 fjx2 = _mm_setzero_ps();
1262 fjy2 = _mm_setzero_ps();
1263 fjz2 = _mm_setzero_ps();
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 if (gmx_mm_any_lt(rsq00,rcutoff2))
1272 /* REACTION-FIELD ELECTROSTATICS */
1273 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1275 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1279 fscal = _mm_and_ps(fscal,cutoff_mask);
1281 /* Update vectorial force */
1282 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1283 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1284 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1286 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1287 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1288 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 if (gmx_mm_any_lt(rsq01,rcutoff2))
1299 /* REACTION-FIELD ELECTROSTATICS */
1300 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1302 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1306 fscal = _mm_and_ps(fscal,cutoff_mask);
1308 /* Update vectorial force */
1309 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1310 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1311 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1313 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1314 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1315 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 if (gmx_mm_any_lt(rsq02,rcutoff2))
1326 /* REACTION-FIELD ELECTROSTATICS */
1327 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1329 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1333 fscal = _mm_and_ps(fscal,cutoff_mask);
1335 /* Update vectorial force */
1336 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1337 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1338 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1340 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1341 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1342 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 if (gmx_mm_any_lt(rsq10,rcutoff2))
1353 /* REACTION-FIELD ELECTROSTATICS */
1354 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1356 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1360 fscal = _mm_and_ps(fscal,cutoff_mask);
1362 /* Update vectorial force */
1363 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1364 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1365 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1367 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1368 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1369 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1373 /**************************
1374 * CALCULATE INTERACTIONS *
1375 **************************/
1377 if (gmx_mm_any_lt(rsq11,rcutoff2))
1380 /* REACTION-FIELD ELECTROSTATICS */
1381 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1383 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1387 fscal = _mm_and_ps(fscal,cutoff_mask);
1389 /* Update vectorial force */
1390 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1391 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1392 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1394 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1395 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1396 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1400 /**************************
1401 * CALCULATE INTERACTIONS *
1402 **************************/
1404 if (gmx_mm_any_lt(rsq12,rcutoff2))
1407 /* REACTION-FIELD ELECTROSTATICS */
1408 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1410 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1414 fscal = _mm_and_ps(fscal,cutoff_mask);
1416 /* Update vectorial force */
1417 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1418 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1419 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1421 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1422 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1423 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 if (gmx_mm_any_lt(rsq20,rcutoff2))
1434 /* REACTION-FIELD ELECTROSTATICS */
1435 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1437 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1441 fscal = _mm_and_ps(fscal,cutoff_mask);
1443 /* Update vectorial force */
1444 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1445 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1446 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1448 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1449 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1450 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 if (gmx_mm_any_lt(rsq21,rcutoff2))
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1464 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1468 fscal = _mm_and_ps(fscal,cutoff_mask);
1470 /* Update vectorial force */
1471 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1472 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1473 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1475 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1476 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1477 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 if (gmx_mm_any_lt(rsq22,rcutoff2))
1488 /* REACTION-FIELD ELECTROSTATICS */
1489 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1491 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1495 fscal = _mm_and_ps(fscal,cutoff_mask);
1497 /* Update vectorial force */
1498 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1499 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1500 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1502 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1503 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1504 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1508 fjptrA = f+j_coord_offsetA;
1509 fjptrB = f+j_coord_offsetB;
1510 fjptrC = f+j_coord_offsetC;
1511 fjptrD = f+j_coord_offsetD;
1513 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1514 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1516 /* Inner loop uses 297 flops */
1519 if(jidx<j_index_end)
1522 /* Get j neighbor index, and coordinate index */
1523 jnrlistA = jjnr[jidx];
1524 jnrlistB = jjnr[jidx+1];
1525 jnrlistC = jjnr[jidx+2];
1526 jnrlistD = jjnr[jidx+3];
1527 /* Sign of each element will be negative for non-real atoms.
1528 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1529 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1531 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1532 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1533 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1534 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1535 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1536 j_coord_offsetA = DIM*jnrA;
1537 j_coord_offsetB = DIM*jnrB;
1538 j_coord_offsetC = DIM*jnrC;
1539 j_coord_offsetD = DIM*jnrD;
1541 /* load j atom coordinates */
1542 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1543 x+j_coord_offsetC,x+j_coord_offsetD,
1544 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1546 /* Calculate displacement vector */
1547 dx00 = _mm_sub_ps(ix0,jx0);
1548 dy00 = _mm_sub_ps(iy0,jy0);
1549 dz00 = _mm_sub_ps(iz0,jz0);
1550 dx01 = _mm_sub_ps(ix0,jx1);
1551 dy01 = _mm_sub_ps(iy0,jy1);
1552 dz01 = _mm_sub_ps(iz0,jz1);
1553 dx02 = _mm_sub_ps(ix0,jx2);
1554 dy02 = _mm_sub_ps(iy0,jy2);
1555 dz02 = _mm_sub_ps(iz0,jz2);
1556 dx10 = _mm_sub_ps(ix1,jx0);
1557 dy10 = _mm_sub_ps(iy1,jy0);
1558 dz10 = _mm_sub_ps(iz1,jz0);
1559 dx11 = _mm_sub_ps(ix1,jx1);
1560 dy11 = _mm_sub_ps(iy1,jy1);
1561 dz11 = _mm_sub_ps(iz1,jz1);
1562 dx12 = _mm_sub_ps(ix1,jx2);
1563 dy12 = _mm_sub_ps(iy1,jy2);
1564 dz12 = _mm_sub_ps(iz1,jz2);
1565 dx20 = _mm_sub_ps(ix2,jx0);
1566 dy20 = _mm_sub_ps(iy2,jy0);
1567 dz20 = _mm_sub_ps(iz2,jz0);
1568 dx21 = _mm_sub_ps(ix2,jx1);
1569 dy21 = _mm_sub_ps(iy2,jy1);
1570 dz21 = _mm_sub_ps(iz2,jz1);
1571 dx22 = _mm_sub_ps(ix2,jx2);
1572 dy22 = _mm_sub_ps(iy2,jy2);
1573 dz22 = _mm_sub_ps(iz2,jz2);
1575 /* Calculate squared distance and things based on it */
1576 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1577 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1578 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1579 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1580 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1581 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1582 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1583 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1584 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1586 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1587 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1588 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1589 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1590 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1591 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1592 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1593 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1594 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1596 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1597 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1598 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1599 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1600 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1601 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1602 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1603 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1604 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1606 fjx0 = _mm_setzero_ps();
1607 fjy0 = _mm_setzero_ps();
1608 fjz0 = _mm_setzero_ps();
1609 fjx1 = _mm_setzero_ps();
1610 fjy1 = _mm_setzero_ps();
1611 fjz1 = _mm_setzero_ps();
1612 fjx2 = _mm_setzero_ps();
1613 fjy2 = _mm_setzero_ps();
1614 fjz2 = _mm_setzero_ps();
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 if (gmx_mm_any_lt(rsq00,rcutoff2))
1623 /* REACTION-FIELD ELECTROSTATICS */
1624 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1626 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1630 fscal = _mm_and_ps(fscal,cutoff_mask);
1632 fscal = _mm_andnot_ps(dummy_mask,fscal);
1634 /* Update vectorial force */
1635 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1636 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1637 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1639 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1640 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1641 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 if (gmx_mm_any_lt(rsq01,rcutoff2))
1652 /* REACTION-FIELD ELECTROSTATICS */
1653 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1655 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1659 fscal = _mm_and_ps(fscal,cutoff_mask);
1661 fscal = _mm_andnot_ps(dummy_mask,fscal);
1663 /* Update vectorial force */
1664 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1665 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1666 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1668 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1669 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1670 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1674 /**************************
1675 * CALCULATE INTERACTIONS *
1676 **************************/
1678 if (gmx_mm_any_lt(rsq02,rcutoff2))
1681 /* REACTION-FIELD ELECTROSTATICS */
1682 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1684 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1688 fscal = _mm_and_ps(fscal,cutoff_mask);
1690 fscal = _mm_andnot_ps(dummy_mask,fscal);
1692 /* Update vectorial force */
1693 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1694 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1695 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1697 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1698 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1699 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1703 /**************************
1704 * CALCULATE INTERACTIONS *
1705 **************************/
1707 if (gmx_mm_any_lt(rsq10,rcutoff2))
1710 /* REACTION-FIELD ELECTROSTATICS */
1711 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1713 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1717 fscal = _mm_and_ps(fscal,cutoff_mask);
1719 fscal = _mm_andnot_ps(dummy_mask,fscal);
1721 /* Update vectorial force */
1722 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1723 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1724 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1726 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1727 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1728 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 if (gmx_mm_any_lt(rsq11,rcutoff2))
1739 /* REACTION-FIELD ELECTROSTATICS */
1740 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1742 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1746 fscal = _mm_and_ps(fscal,cutoff_mask);
1748 fscal = _mm_andnot_ps(dummy_mask,fscal);
1750 /* Update vectorial force */
1751 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1752 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1753 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1755 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1756 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1757 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1761 /**************************
1762 * CALCULATE INTERACTIONS *
1763 **************************/
1765 if (gmx_mm_any_lt(rsq12,rcutoff2))
1768 /* REACTION-FIELD ELECTROSTATICS */
1769 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1771 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1775 fscal = _mm_and_ps(fscal,cutoff_mask);
1777 fscal = _mm_andnot_ps(dummy_mask,fscal);
1779 /* Update vectorial force */
1780 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1781 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1782 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1784 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1785 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1786 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1790 /**************************
1791 * CALCULATE INTERACTIONS *
1792 **************************/
1794 if (gmx_mm_any_lt(rsq20,rcutoff2))
1797 /* REACTION-FIELD ELECTROSTATICS */
1798 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1800 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1804 fscal = _mm_and_ps(fscal,cutoff_mask);
1806 fscal = _mm_andnot_ps(dummy_mask,fscal);
1808 /* Update vectorial force */
1809 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1810 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1811 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1813 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1814 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1815 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1819 /**************************
1820 * CALCULATE INTERACTIONS *
1821 **************************/
1823 if (gmx_mm_any_lt(rsq21,rcutoff2))
1826 /* REACTION-FIELD ELECTROSTATICS */
1827 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1829 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1833 fscal = _mm_and_ps(fscal,cutoff_mask);
1835 fscal = _mm_andnot_ps(dummy_mask,fscal);
1837 /* Update vectorial force */
1838 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1839 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1840 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1842 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1843 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1844 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1848 /**************************
1849 * CALCULATE INTERACTIONS *
1850 **************************/
1852 if (gmx_mm_any_lt(rsq22,rcutoff2))
1855 /* REACTION-FIELD ELECTROSTATICS */
1856 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1858 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1862 fscal = _mm_and_ps(fscal,cutoff_mask);
1864 fscal = _mm_andnot_ps(dummy_mask,fscal);
1866 /* Update vectorial force */
1867 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1868 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1869 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1871 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1872 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1873 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1877 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1878 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1879 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1880 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1882 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1883 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1885 /* Inner loop uses 297 flops */
1888 /* End of innermost loop */
1890 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1891 f+i_coord_offset,fshift+i_shift_offset);
1893 /* Increment number of inner iterations */
1894 inneriter += j_index_end - j_index_start;
1896 /* Outer loop uses 18 flops */
1899 /* Increment number of outer iterations */
1902 /* Update outer/inner flops */
1904 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*297);