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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_ElecRFCut_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_ElecRFCut_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
147 rcutoff_scalar = fr->rcoulomb;
148 rcutoff = _mm_set1_ps(rcutoff_scalar);
149 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
184 fix0 = _mm_setzero_ps();
185 fiy0 = _mm_setzero_ps();
186 fiz0 = _mm_setzero_ps();
187 fix1 = _mm_setzero_ps();
188 fiy1 = _mm_setzero_ps();
189 fiz1 = _mm_setzero_ps();
190 fix2 = _mm_setzero_ps();
191 fiy2 = _mm_setzero_ps();
192 fiz2 = _mm_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_ps();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
201 /* Get j neighbor index, and coordinate index */
206 j_coord_offsetA = DIM*jnrA;
207 j_coord_offsetB = DIM*jnrB;
208 j_coord_offsetC = DIM*jnrC;
209 j_coord_offsetD = DIM*jnrD;
211 /* load j atom coordinates */
212 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
213 x+j_coord_offsetC,x+j_coord_offsetD,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
216 /* Calculate displacement vector */
217 dx00 = _mm_sub_ps(ix0,jx0);
218 dy00 = _mm_sub_ps(iy0,jy0);
219 dz00 = _mm_sub_ps(iz0,jz0);
220 dx01 = _mm_sub_ps(ix0,jx1);
221 dy01 = _mm_sub_ps(iy0,jy1);
222 dz01 = _mm_sub_ps(iz0,jz1);
223 dx02 = _mm_sub_ps(ix0,jx2);
224 dy02 = _mm_sub_ps(iy0,jy2);
225 dz02 = _mm_sub_ps(iz0,jz2);
226 dx10 = _mm_sub_ps(ix1,jx0);
227 dy10 = _mm_sub_ps(iy1,jy0);
228 dz10 = _mm_sub_ps(iz1,jz0);
229 dx11 = _mm_sub_ps(ix1,jx1);
230 dy11 = _mm_sub_ps(iy1,jy1);
231 dz11 = _mm_sub_ps(iz1,jz1);
232 dx12 = _mm_sub_ps(ix1,jx2);
233 dy12 = _mm_sub_ps(iy1,jy2);
234 dz12 = _mm_sub_ps(iz1,jz2);
235 dx20 = _mm_sub_ps(ix2,jx0);
236 dy20 = _mm_sub_ps(iy2,jy0);
237 dz20 = _mm_sub_ps(iz2,jz0);
238 dx21 = _mm_sub_ps(ix2,jx1);
239 dy21 = _mm_sub_ps(iy2,jy1);
240 dz21 = _mm_sub_ps(iz2,jz1);
241 dx22 = _mm_sub_ps(ix2,jx2);
242 dy22 = _mm_sub_ps(iy2,jy2);
243 dz22 = _mm_sub_ps(iz2,jz2);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
247 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
248 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
249 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
250 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
252 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
253 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
256 rinv00 = gmx_mm_invsqrt_ps(rsq00);
257 rinv01 = gmx_mm_invsqrt_ps(rsq01);
258 rinv02 = gmx_mm_invsqrt_ps(rsq02);
259 rinv10 = gmx_mm_invsqrt_ps(rsq10);
260 rinv11 = gmx_mm_invsqrt_ps(rsq11);
261 rinv12 = gmx_mm_invsqrt_ps(rsq12);
262 rinv20 = gmx_mm_invsqrt_ps(rsq20);
263 rinv21 = gmx_mm_invsqrt_ps(rsq21);
264 rinv22 = gmx_mm_invsqrt_ps(rsq22);
266 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
267 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
268 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
269 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
270 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
271 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
272 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
273 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
274 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
276 fjx0 = _mm_setzero_ps();
277 fjy0 = _mm_setzero_ps();
278 fjz0 = _mm_setzero_ps();
279 fjx1 = _mm_setzero_ps();
280 fjy1 = _mm_setzero_ps();
281 fjz1 = _mm_setzero_ps();
282 fjx2 = _mm_setzero_ps();
283 fjy2 = _mm_setzero_ps();
284 fjz2 = _mm_setzero_ps();
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 if (gmx_mm_any_lt(rsq00,rcutoff2))
293 /* REACTION-FIELD ELECTROSTATICS */
294 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
295 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
297 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velec = _mm_and_ps(velec,cutoff_mask);
301 velecsum = _mm_add_ps(velecsum,velec);
305 fscal = _mm_and_ps(fscal,cutoff_mask);
307 /* Update vectorial force */
308 fix0 = _mm_macc_ps(dx00,fscal,fix0);
309 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
310 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
312 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
313 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
314 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 if (gmx_mm_any_lt(rsq01,rcutoff2))
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
327 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
329 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velec = _mm_and_ps(velec,cutoff_mask);
333 velecsum = _mm_add_ps(velecsum,velec);
337 fscal = _mm_and_ps(fscal,cutoff_mask);
339 /* Update vectorial force */
340 fix0 = _mm_macc_ps(dx01,fscal,fix0);
341 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
342 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
344 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
345 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
346 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 if (gmx_mm_any_lt(rsq02,rcutoff2))
357 /* REACTION-FIELD ELECTROSTATICS */
358 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
359 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
361 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm_and_ps(velec,cutoff_mask);
365 velecsum = _mm_add_ps(velecsum,velec);
369 fscal = _mm_and_ps(fscal,cutoff_mask);
371 /* Update vectorial force */
372 fix0 = _mm_macc_ps(dx02,fscal,fix0);
373 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
374 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
376 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
377 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
378 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq10,rcutoff2))
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
391 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
393 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_and_ps(velec,cutoff_mask);
397 velecsum = _mm_add_ps(velecsum,velec);
401 fscal = _mm_and_ps(fscal,cutoff_mask);
403 /* Update vectorial force */
404 fix1 = _mm_macc_ps(dx10,fscal,fix1);
405 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
406 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
408 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
409 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
410 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 if (gmx_mm_any_lt(rsq11,rcutoff2))
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
423 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
425 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velec = _mm_and_ps(velec,cutoff_mask);
429 velecsum = _mm_add_ps(velecsum,velec);
433 fscal = _mm_and_ps(fscal,cutoff_mask);
435 /* Update vectorial force */
436 fix1 = _mm_macc_ps(dx11,fscal,fix1);
437 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
438 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
440 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
441 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
442 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 if (gmx_mm_any_lt(rsq12,rcutoff2))
453 /* REACTION-FIELD ELECTROSTATICS */
454 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
455 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
457 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velec = _mm_and_ps(velec,cutoff_mask);
461 velecsum = _mm_add_ps(velecsum,velec);
465 fscal = _mm_and_ps(fscal,cutoff_mask);
467 /* Update vectorial force */
468 fix1 = _mm_macc_ps(dx12,fscal,fix1);
469 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
470 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
472 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
473 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
474 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 if (gmx_mm_any_lt(rsq20,rcutoff2))
485 /* REACTION-FIELD ELECTROSTATICS */
486 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
487 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
489 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velec = _mm_and_ps(velec,cutoff_mask);
493 velecsum = _mm_add_ps(velecsum,velec);
497 fscal = _mm_and_ps(fscal,cutoff_mask);
499 /* Update vectorial force */
500 fix2 = _mm_macc_ps(dx20,fscal,fix2);
501 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
502 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
504 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
505 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
506 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 if (gmx_mm_any_lt(rsq21,rcutoff2))
517 /* REACTION-FIELD ELECTROSTATICS */
518 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
519 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
521 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_and_ps(velec,cutoff_mask);
525 velecsum = _mm_add_ps(velecsum,velec);
529 fscal = _mm_and_ps(fscal,cutoff_mask);
531 /* Update vectorial force */
532 fix2 = _mm_macc_ps(dx21,fscal,fix2);
533 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
534 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
536 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
537 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
538 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 if (gmx_mm_any_lt(rsq22,rcutoff2))
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
551 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
553 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_and_ps(velec,cutoff_mask);
557 velecsum = _mm_add_ps(velecsum,velec);
561 fscal = _mm_and_ps(fscal,cutoff_mask);
563 /* Update vectorial force */
564 fix2 = _mm_macc_ps(dx22,fscal,fix2);
565 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
566 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
568 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
569 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
570 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
574 fjptrA = f+j_coord_offsetA;
575 fjptrB = f+j_coord_offsetB;
576 fjptrC = f+j_coord_offsetC;
577 fjptrD = f+j_coord_offsetD;
579 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
580 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
582 /* Inner loop uses 351 flops */
588 /* Get j neighbor index, and coordinate index */
589 jnrlistA = jjnr[jidx];
590 jnrlistB = jjnr[jidx+1];
591 jnrlistC = jjnr[jidx+2];
592 jnrlistD = jjnr[jidx+3];
593 /* Sign of each element will be negative for non-real atoms.
594 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
595 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
597 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
598 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
599 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
600 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
601 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
602 j_coord_offsetA = DIM*jnrA;
603 j_coord_offsetB = DIM*jnrB;
604 j_coord_offsetC = DIM*jnrC;
605 j_coord_offsetD = DIM*jnrD;
607 /* load j atom coordinates */
608 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
609 x+j_coord_offsetC,x+j_coord_offsetD,
610 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
612 /* Calculate displacement vector */
613 dx00 = _mm_sub_ps(ix0,jx0);
614 dy00 = _mm_sub_ps(iy0,jy0);
615 dz00 = _mm_sub_ps(iz0,jz0);
616 dx01 = _mm_sub_ps(ix0,jx1);
617 dy01 = _mm_sub_ps(iy0,jy1);
618 dz01 = _mm_sub_ps(iz0,jz1);
619 dx02 = _mm_sub_ps(ix0,jx2);
620 dy02 = _mm_sub_ps(iy0,jy2);
621 dz02 = _mm_sub_ps(iz0,jz2);
622 dx10 = _mm_sub_ps(ix1,jx0);
623 dy10 = _mm_sub_ps(iy1,jy0);
624 dz10 = _mm_sub_ps(iz1,jz0);
625 dx11 = _mm_sub_ps(ix1,jx1);
626 dy11 = _mm_sub_ps(iy1,jy1);
627 dz11 = _mm_sub_ps(iz1,jz1);
628 dx12 = _mm_sub_ps(ix1,jx2);
629 dy12 = _mm_sub_ps(iy1,jy2);
630 dz12 = _mm_sub_ps(iz1,jz2);
631 dx20 = _mm_sub_ps(ix2,jx0);
632 dy20 = _mm_sub_ps(iy2,jy0);
633 dz20 = _mm_sub_ps(iz2,jz0);
634 dx21 = _mm_sub_ps(ix2,jx1);
635 dy21 = _mm_sub_ps(iy2,jy1);
636 dz21 = _mm_sub_ps(iz2,jz1);
637 dx22 = _mm_sub_ps(ix2,jx2);
638 dy22 = _mm_sub_ps(iy2,jy2);
639 dz22 = _mm_sub_ps(iz2,jz2);
641 /* Calculate squared distance and things based on it */
642 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
643 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
644 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
645 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
646 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
647 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
648 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
649 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
650 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
652 rinv00 = gmx_mm_invsqrt_ps(rsq00);
653 rinv01 = gmx_mm_invsqrt_ps(rsq01);
654 rinv02 = gmx_mm_invsqrt_ps(rsq02);
655 rinv10 = gmx_mm_invsqrt_ps(rsq10);
656 rinv11 = gmx_mm_invsqrt_ps(rsq11);
657 rinv12 = gmx_mm_invsqrt_ps(rsq12);
658 rinv20 = gmx_mm_invsqrt_ps(rsq20);
659 rinv21 = gmx_mm_invsqrt_ps(rsq21);
660 rinv22 = gmx_mm_invsqrt_ps(rsq22);
662 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
663 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
664 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
665 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
666 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
667 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
668 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
669 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
670 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
672 fjx0 = _mm_setzero_ps();
673 fjy0 = _mm_setzero_ps();
674 fjz0 = _mm_setzero_ps();
675 fjx1 = _mm_setzero_ps();
676 fjy1 = _mm_setzero_ps();
677 fjz1 = _mm_setzero_ps();
678 fjx2 = _mm_setzero_ps();
679 fjy2 = _mm_setzero_ps();
680 fjz2 = _mm_setzero_ps();
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 if (gmx_mm_any_lt(rsq00,rcutoff2))
689 /* REACTION-FIELD ELECTROSTATICS */
690 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
691 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
693 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
695 /* Update potential sum for this i atom from the interaction with this j atom. */
696 velec = _mm_and_ps(velec,cutoff_mask);
697 velec = _mm_andnot_ps(dummy_mask,velec);
698 velecsum = _mm_add_ps(velecsum,velec);
702 fscal = _mm_and_ps(fscal,cutoff_mask);
704 fscal = _mm_andnot_ps(dummy_mask,fscal);
706 /* Update vectorial force */
707 fix0 = _mm_macc_ps(dx00,fscal,fix0);
708 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
709 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
711 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
712 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
713 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 if (gmx_mm_any_lt(rsq01,rcutoff2))
724 /* REACTION-FIELD ELECTROSTATICS */
725 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
726 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
728 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velec = _mm_and_ps(velec,cutoff_mask);
732 velec = _mm_andnot_ps(dummy_mask,velec);
733 velecsum = _mm_add_ps(velecsum,velec);
737 fscal = _mm_and_ps(fscal,cutoff_mask);
739 fscal = _mm_andnot_ps(dummy_mask,fscal);
741 /* Update vectorial force */
742 fix0 = _mm_macc_ps(dx01,fscal,fix0);
743 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
744 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
746 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
747 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
748 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 if (gmx_mm_any_lt(rsq02,rcutoff2))
759 /* REACTION-FIELD ELECTROSTATICS */
760 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
761 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
763 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm_and_ps(velec,cutoff_mask);
767 velec = _mm_andnot_ps(dummy_mask,velec);
768 velecsum = _mm_add_ps(velecsum,velec);
772 fscal = _mm_and_ps(fscal,cutoff_mask);
774 fscal = _mm_andnot_ps(dummy_mask,fscal);
776 /* Update vectorial force */
777 fix0 = _mm_macc_ps(dx02,fscal,fix0);
778 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
779 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
781 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
782 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
783 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 if (gmx_mm_any_lt(rsq10,rcutoff2))
794 /* REACTION-FIELD ELECTROSTATICS */
795 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
796 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
798 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
800 /* Update potential sum for this i atom from the interaction with this j atom. */
801 velec = _mm_and_ps(velec,cutoff_mask);
802 velec = _mm_andnot_ps(dummy_mask,velec);
803 velecsum = _mm_add_ps(velecsum,velec);
807 fscal = _mm_and_ps(fscal,cutoff_mask);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Update vectorial force */
812 fix1 = _mm_macc_ps(dx10,fscal,fix1);
813 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
814 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
816 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
817 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
818 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 if (gmx_mm_any_lt(rsq11,rcutoff2))
829 /* REACTION-FIELD ELECTROSTATICS */
830 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
831 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
833 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_and_ps(velec,cutoff_mask);
837 velec = _mm_andnot_ps(dummy_mask,velec);
838 velecsum = _mm_add_ps(velecsum,velec);
842 fscal = _mm_and_ps(fscal,cutoff_mask);
844 fscal = _mm_andnot_ps(dummy_mask,fscal);
846 /* Update vectorial force */
847 fix1 = _mm_macc_ps(dx11,fscal,fix1);
848 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
849 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
851 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
852 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
853 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 if (gmx_mm_any_lt(rsq12,rcutoff2))
864 /* REACTION-FIELD ELECTROSTATICS */
865 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
866 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
868 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
870 /* Update potential sum for this i atom from the interaction with this j atom. */
871 velec = _mm_and_ps(velec,cutoff_mask);
872 velec = _mm_andnot_ps(dummy_mask,velec);
873 velecsum = _mm_add_ps(velecsum,velec);
877 fscal = _mm_and_ps(fscal,cutoff_mask);
879 fscal = _mm_andnot_ps(dummy_mask,fscal);
881 /* Update vectorial force */
882 fix1 = _mm_macc_ps(dx12,fscal,fix1);
883 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
884 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
886 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
887 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
888 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 if (gmx_mm_any_lt(rsq20,rcutoff2))
899 /* REACTION-FIELD ELECTROSTATICS */
900 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
901 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
903 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
905 /* Update potential sum for this i atom from the interaction with this j atom. */
906 velec = _mm_and_ps(velec,cutoff_mask);
907 velec = _mm_andnot_ps(dummy_mask,velec);
908 velecsum = _mm_add_ps(velecsum,velec);
912 fscal = _mm_and_ps(fscal,cutoff_mask);
914 fscal = _mm_andnot_ps(dummy_mask,fscal);
916 /* Update vectorial force */
917 fix2 = _mm_macc_ps(dx20,fscal,fix2);
918 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
919 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
921 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
922 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
923 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm_any_lt(rsq21,rcutoff2))
934 /* REACTION-FIELD ELECTROSTATICS */
935 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
936 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
938 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
940 /* Update potential sum for this i atom from the interaction with this j atom. */
941 velec = _mm_and_ps(velec,cutoff_mask);
942 velec = _mm_andnot_ps(dummy_mask,velec);
943 velecsum = _mm_add_ps(velecsum,velec);
947 fscal = _mm_and_ps(fscal,cutoff_mask);
949 fscal = _mm_andnot_ps(dummy_mask,fscal);
951 /* Update vectorial force */
952 fix2 = _mm_macc_ps(dx21,fscal,fix2);
953 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
954 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
956 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
957 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
958 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_mm_any_lt(rsq22,rcutoff2))
969 /* REACTION-FIELD ELECTROSTATICS */
970 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
971 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
973 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
975 /* Update potential sum for this i atom from the interaction with this j atom. */
976 velec = _mm_and_ps(velec,cutoff_mask);
977 velec = _mm_andnot_ps(dummy_mask,velec);
978 velecsum = _mm_add_ps(velecsum,velec);
982 fscal = _mm_and_ps(fscal,cutoff_mask);
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Update vectorial force */
987 fix2 = _mm_macc_ps(dx22,fscal,fix2);
988 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
989 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
991 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
992 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
993 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
997 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
998 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
999 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1000 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1002 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1003 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1005 /* Inner loop uses 351 flops */
1008 /* End of innermost loop */
1010 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1011 f+i_coord_offset,fshift+i_shift_offset);
1014 /* Update potential energies */
1015 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1017 /* Increment number of inner iterations */
1018 inneriter += j_index_end - j_index_start;
1020 /* Outer loop uses 19 flops */
1023 /* Increment number of outer iterations */
1026 /* Update outer/inner flops */
1028 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*351);
1031 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_single
1032 * Electrostatics interaction: ReactionField
1033 * VdW interaction: None
1034 * Geometry: Water3-Water3
1035 * Calculate force/pot: Force
1038 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_single
1039 (t_nblist * gmx_restrict nlist,
1040 rvec * gmx_restrict xx,
1041 rvec * gmx_restrict ff,
1042 t_forcerec * gmx_restrict fr,
1043 t_mdatoms * gmx_restrict mdatoms,
1044 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1045 t_nrnb * gmx_restrict nrnb)
1047 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1048 * just 0 for non-waters.
1049 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1050 * jnr indices corresponding to data put in the four positions in the SIMD register.
1052 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1053 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1054 int jnrA,jnrB,jnrC,jnrD;
1055 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1056 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1057 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1058 real rcutoff_scalar;
1059 real *shiftvec,*fshift,*x,*f;
1060 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1061 real scratch[4*DIM];
1062 __m128 fscal,rcutoff,rcutoff2,jidxall;
1064 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1066 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1068 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1069 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1070 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1071 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1072 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1073 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1074 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1075 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1076 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1077 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1078 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1079 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1080 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1081 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1082 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1083 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1084 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1086 __m128 dummy_mask,cutoff_mask;
1087 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1088 __m128 one = _mm_set1_ps(1.0);
1089 __m128 two = _mm_set1_ps(2.0);
1095 jindex = nlist->jindex;
1097 shiftidx = nlist->shift;
1099 shiftvec = fr->shift_vec[0];
1100 fshift = fr->fshift[0];
1101 facel = _mm_set1_ps(fr->epsfac);
1102 charge = mdatoms->chargeA;
1103 krf = _mm_set1_ps(fr->ic->k_rf);
1104 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1105 crf = _mm_set1_ps(fr->ic->c_rf);
1107 /* Setup water-specific parameters */
1108 inr = nlist->iinr[0];
1109 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1110 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1111 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1113 jq0 = _mm_set1_ps(charge[inr+0]);
1114 jq1 = _mm_set1_ps(charge[inr+1]);
1115 jq2 = _mm_set1_ps(charge[inr+2]);
1116 qq00 = _mm_mul_ps(iq0,jq0);
1117 qq01 = _mm_mul_ps(iq0,jq1);
1118 qq02 = _mm_mul_ps(iq0,jq2);
1119 qq10 = _mm_mul_ps(iq1,jq0);
1120 qq11 = _mm_mul_ps(iq1,jq1);
1121 qq12 = _mm_mul_ps(iq1,jq2);
1122 qq20 = _mm_mul_ps(iq2,jq0);
1123 qq21 = _mm_mul_ps(iq2,jq1);
1124 qq22 = _mm_mul_ps(iq2,jq2);
1126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1127 rcutoff_scalar = fr->rcoulomb;
1128 rcutoff = _mm_set1_ps(rcutoff_scalar);
1129 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1131 /* Avoid stupid compiler warnings */
1132 jnrA = jnrB = jnrC = jnrD = 0;
1133 j_coord_offsetA = 0;
1134 j_coord_offsetB = 0;
1135 j_coord_offsetC = 0;
1136 j_coord_offsetD = 0;
1141 for(iidx=0;iidx<4*DIM;iidx++)
1143 scratch[iidx] = 0.0;
1146 /* Start outer loop over neighborlists */
1147 for(iidx=0; iidx<nri; iidx++)
1149 /* Load shift vector for this list */
1150 i_shift_offset = DIM*shiftidx[iidx];
1152 /* Load limits for loop over neighbors */
1153 j_index_start = jindex[iidx];
1154 j_index_end = jindex[iidx+1];
1156 /* Get outer coordinate index */
1158 i_coord_offset = DIM*inr;
1160 /* Load i particle coords and add shift vector */
1161 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1164 fix0 = _mm_setzero_ps();
1165 fiy0 = _mm_setzero_ps();
1166 fiz0 = _mm_setzero_ps();
1167 fix1 = _mm_setzero_ps();
1168 fiy1 = _mm_setzero_ps();
1169 fiz1 = _mm_setzero_ps();
1170 fix2 = _mm_setzero_ps();
1171 fiy2 = _mm_setzero_ps();
1172 fiz2 = _mm_setzero_ps();
1174 /* Start inner kernel loop */
1175 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1178 /* Get j neighbor index, and coordinate index */
1180 jnrB = jjnr[jidx+1];
1181 jnrC = jjnr[jidx+2];
1182 jnrD = jjnr[jidx+3];
1183 j_coord_offsetA = DIM*jnrA;
1184 j_coord_offsetB = DIM*jnrB;
1185 j_coord_offsetC = DIM*jnrC;
1186 j_coord_offsetD = DIM*jnrD;
1188 /* load j atom coordinates */
1189 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1190 x+j_coord_offsetC,x+j_coord_offsetD,
1191 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1193 /* Calculate displacement vector */
1194 dx00 = _mm_sub_ps(ix0,jx0);
1195 dy00 = _mm_sub_ps(iy0,jy0);
1196 dz00 = _mm_sub_ps(iz0,jz0);
1197 dx01 = _mm_sub_ps(ix0,jx1);
1198 dy01 = _mm_sub_ps(iy0,jy1);
1199 dz01 = _mm_sub_ps(iz0,jz1);
1200 dx02 = _mm_sub_ps(ix0,jx2);
1201 dy02 = _mm_sub_ps(iy0,jy2);
1202 dz02 = _mm_sub_ps(iz0,jz2);
1203 dx10 = _mm_sub_ps(ix1,jx0);
1204 dy10 = _mm_sub_ps(iy1,jy0);
1205 dz10 = _mm_sub_ps(iz1,jz0);
1206 dx11 = _mm_sub_ps(ix1,jx1);
1207 dy11 = _mm_sub_ps(iy1,jy1);
1208 dz11 = _mm_sub_ps(iz1,jz1);
1209 dx12 = _mm_sub_ps(ix1,jx2);
1210 dy12 = _mm_sub_ps(iy1,jy2);
1211 dz12 = _mm_sub_ps(iz1,jz2);
1212 dx20 = _mm_sub_ps(ix2,jx0);
1213 dy20 = _mm_sub_ps(iy2,jy0);
1214 dz20 = _mm_sub_ps(iz2,jz0);
1215 dx21 = _mm_sub_ps(ix2,jx1);
1216 dy21 = _mm_sub_ps(iy2,jy1);
1217 dz21 = _mm_sub_ps(iz2,jz1);
1218 dx22 = _mm_sub_ps(ix2,jx2);
1219 dy22 = _mm_sub_ps(iy2,jy2);
1220 dz22 = _mm_sub_ps(iz2,jz2);
1222 /* Calculate squared distance and things based on it */
1223 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1224 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1225 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1226 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1227 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1228 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1229 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1230 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1231 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1233 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1234 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1235 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1236 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1237 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1238 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1239 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1240 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1241 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1243 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1244 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1245 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1246 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1247 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1248 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1249 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1250 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1251 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1253 fjx0 = _mm_setzero_ps();
1254 fjy0 = _mm_setzero_ps();
1255 fjz0 = _mm_setzero_ps();
1256 fjx1 = _mm_setzero_ps();
1257 fjy1 = _mm_setzero_ps();
1258 fjz1 = _mm_setzero_ps();
1259 fjx2 = _mm_setzero_ps();
1260 fjy2 = _mm_setzero_ps();
1261 fjz2 = _mm_setzero_ps();
1263 /**************************
1264 * CALCULATE INTERACTIONS *
1265 **************************/
1267 if (gmx_mm_any_lt(rsq00,rcutoff2))
1270 /* REACTION-FIELD ELECTROSTATICS */
1271 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1273 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1277 fscal = _mm_and_ps(fscal,cutoff_mask);
1279 /* Update vectorial force */
1280 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1281 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1282 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1284 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1285 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1286 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 if (gmx_mm_any_lt(rsq01,rcutoff2))
1297 /* REACTION-FIELD ELECTROSTATICS */
1298 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1300 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1304 fscal = _mm_and_ps(fscal,cutoff_mask);
1306 /* Update vectorial force */
1307 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1308 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1309 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1311 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1312 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1313 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 if (gmx_mm_any_lt(rsq02,rcutoff2))
1324 /* REACTION-FIELD ELECTROSTATICS */
1325 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1327 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1331 fscal = _mm_and_ps(fscal,cutoff_mask);
1333 /* Update vectorial force */
1334 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1335 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1336 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1338 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1339 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1340 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 if (gmx_mm_any_lt(rsq10,rcutoff2))
1351 /* REACTION-FIELD ELECTROSTATICS */
1352 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1354 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1358 fscal = _mm_and_ps(fscal,cutoff_mask);
1360 /* Update vectorial force */
1361 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1362 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1363 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1365 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1366 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1367 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 if (gmx_mm_any_lt(rsq11,rcutoff2))
1378 /* REACTION-FIELD ELECTROSTATICS */
1379 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1381 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1385 fscal = _mm_and_ps(fscal,cutoff_mask);
1387 /* Update vectorial force */
1388 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1389 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1390 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1392 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1393 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1394 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1398 /**************************
1399 * CALCULATE INTERACTIONS *
1400 **************************/
1402 if (gmx_mm_any_lt(rsq12,rcutoff2))
1405 /* REACTION-FIELD ELECTROSTATICS */
1406 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1408 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1412 fscal = _mm_and_ps(fscal,cutoff_mask);
1414 /* Update vectorial force */
1415 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1416 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1417 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1419 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1420 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1421 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 if (gmx_mm_any_lt(rsq20,rcutoff2))
1432 /* REACTION-FIELD ELECTROSTATICS */
1433 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1435 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1439 fscal = _mm_and_ps(fscal,cutoff_mask);
1441 /* Update vectorial force */
1442 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1443 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1444 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1446 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1447 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1448 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 if (gmx_mm_any_lt(rsq21,rcutoff2))
1459 /* REACTION-FIELD ELECTROSTATICS */
1460 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1462 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1466 fscal = _mm_and_ps(fscal,cutoff_mask);
1468 /* Update vectorial force */
1469 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1470 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1471 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1473 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1474 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1475 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1479 /**************************
1480 * CALCULATE INTERACTIONS *
1481 **************************/
1483 if (gmx_mm_any_lt(rsq22,rcutoff2))
1486 /* REACTION-FIELD ELECTROSTATICS */
1487 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1489 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1493 fscal = _mm_and_ps(fscal,cutoff_mask);
1495 /* Update vectorial force */
1496 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1497 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1498 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1500 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1501 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1502 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1506 fjptrA = f+j_coord_offsetA;
1507 fjptrB = f+j_coord_offsetB;
1508 fjptrC = f+j_coord_offsetC;
1509 fjptrD = f+j_coord_offsetD;
1511 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1512 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1514 /* Inner loop uses 297 flops */
1517 if(jidx<j_index_end)
1520 /* Get j neighbor index, and coordinate index */
1521 jnrlistA = jjnr[jidx];
1522 jnrlistB = jjnr[jidx+1];
1523 jnrlistC = jjnr[jidx+2];
1524 jnrlistD = jjnr[jidx+3];
1525 /* Sign of each element will be negative for non-real atoms.
1526 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1527 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1529 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1530 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1531 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1532 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1533 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1534 j_coord_offsetA = DIM*jnrA;
1535 j_coord_offsetB = DIM*jnrB;
1536 j_coord_offsetC = DIM*jnrC;
1537 j_coord_offsetD = DIM*jnrD;
1539 /* load j atom coordinates */
1540 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1541 x+j_coord_offsetC,x+j_coord_offsetD,
1542 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1544 /* Calculate displacement vector */
1545 dx00 = _mm_sub_ps(ix0,jx0);
1546 dy00 = _mm_sub_ps(iy0,jy0);
1547 dz00 = _mm_sub_ps(iz0,jz0);
1548 dx01 = _mm_sub_ps(ix0,jx1);
1549 dy01 = _mm_sub_ps(iy0,jy1);
1550 dz01 = _mm_sub_ps(iz0,jz1);
1551 dx02 = _mm_sub_ps(ix0,jx2);
1552 dy02 = _mm_sub_ps(iy0,jy2);
1553 dz02 = _mm_sub_ps(iz0,jz2);
1554 dx10 = _mm_sub_ps(ix1,jx0);
1555 dy10 = _mm_sub_ps(iy1,jy0);
1556 dz10 = _mm_sub_ps(iz1,jz0);
1557 dx11 = _mm_sub_ps(ix1,jx1);
1558 dy11 = _mm_sub_ps(iy1,jy1);
1559 dz11 = _mm_sub_ps(iz1,jz1);
1560 dx12 = _mm_sub_ps(ix1,jx2);
1561 dy12 = _mm_sub_ps(iy1,jy2);
1562 dz12 = _mm_sub_ps(iz1,jz2);
1563 dx20 = _mm_sub_ps(ix2,jx0);
1564 dy20 = _mm_sub_ps(iy2,jy0);
1565 dz20 = _mm_sub_ps(iz2,jz0);
1566 dx21 = _mm_sub_ps(ix2,jx1);
1567 dy21 = _mm_sub_ps(iy2,jy1);
1568 dz21 = _mm_sub_ps(iz2,jz1);
1569 dx22 = _mm_sub_ps(ix2,jx2);
1570 dy22 = _mm_sub_ps(iy2,jy2);
1571 dz22 = _mm_sub_ps(iz2,jz2);
1573 /* Calculate squared distance and things based on it */
1574 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1575 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1576 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1577 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1578 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1579 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1580 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1581 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1582 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1584 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1585 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1586 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1587 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1588 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1589 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1590 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1591 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1592 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1594 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1595 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1596 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1597 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1598 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1599 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1600 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1601 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1602 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1604 fjx0 = _mm_setzero_ps();
1605 fjy0 = _mm_setzero_ps();
1606 fjz0 = _mm_setzero_ps();
1607 fjx1 = _mm_setzero_ps();
1608 fjy1 = _mm_setzero_ps();
1609 fjz1 = _mm_setzero_ps();
1610 fjx2 = _mm_setzero_ps();
1611 fjy2 = _mm_setzero_ps();
1612 fjz2 = _mm_setzero_ps();
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 if (gmx_mm_any_lt(rsq00,rcutoff2))
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1624 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1628 fscal = _mm_and_ps(fscal,cutoff_mask);
1630 fscal = _mm_andnot_ps(dummy_mask,fscal);
1632 /* Update vectorial force */
1633 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1634 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1635 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1637 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1638 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1639 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 if (gmx_mm_any_lt(rsq01,rcutoff2))
1650 /* REACTION-FIELD ELECTROSTATICS */
1651 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1653 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1657 fscal = _mm_and_ps(fscal,cutoff_mask);
1659 fscal = _mm_andnot_ps(dummy_mask,fscal);
1661 /* Update vectorial force */
1662 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1663 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1664 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1666 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1667 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1668 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 if (gmx_mm_any_lt(rsq02,rcutoff2))
1679 /* REACTION-FIELD ELECTROSTATICS */
1680 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1682 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1686 fscal = _mm_and_ps(fscal,cutoff_mask);
1688 fscal = _mm_andnot_ps(dummy_mask,fscal);
1690 /* Update vectorial force */
1691 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1692 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1693 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1695 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1696 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1697 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 if (gmx_mm_any_lt(rsq10,rcutoff2))
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1711 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1715 fscal = _mm_and_ps(fscal,cutoff_mask);
1717 fscal = _mm_andnot_ps(dummy_mask,fscal);
1719 /* Update vectorial force */
1720 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1721 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1722 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1724 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1725 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1726 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 if (gmx_mm_any_lt(rsq11,rcutoff2))
1737 /* REACTION-FIELD ELECTROSTATICS */
1738 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1740 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1744 fscal = _mm_and_ps(fscal,cutoff_mask);
1746 fscal = _mm_andnot_ps(dummy_mask,fscal);
1748 /* Update vectorial force */
1749 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1750 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1751 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1753 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1754 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1755 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 if (gmx_mm_any_lt(rsq12,rcutoff2))
1766 /* REACTION-FIELD ELECTROSTATICS */
1767 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1769 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1773 fscal = _mm_and_ps(fscal,cutoff_mask);
1775 fscal = _mm_andnot_ps(dummy_mask,fscal);
1777 /* Update vectorial force */
1778 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1779 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1780 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1782 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1783 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1784 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 if (gmx_mm_any_lt(rsq20,rcutoff2))
1795 /* REACTION-FIELD ELECTROSTATICS */
1796 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1798 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1802 fscal = _mm_and_ps(fscal,cutoff_mask);
1804 fscal = _mm_andnot_ps(dummy_mask,fscal);
1806 /* Update vectorial force */
1807 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1808 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1809 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1811 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1812 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1813 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 if (gmx_mm_any_lt(rsq21,rcutoff2))
1824 /* REACTION-FIELD ELECTROSTATICS */
1825 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1827 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1831 fscal = _mm_and_ps(fscal,cutoff_mask);
1833 fscal = _mm_andnot_ps(dummy_mask,fscal);
1835 /* Update vectorial force */
1836 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1837 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1838 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1840 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1841 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1842 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1850 if (gmx_mm_any_lt(rsq22,rcutoff2))
1853 /* REACTION-FIELD ELECTROSTATICS */
1854 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1856 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1860 fscal = _mm_and_ps(fscal,cutoff_mask);
1862 fscal = _mm_andnot_ps(dummy_mask,fscal);
1864 /* Update vectorial force */
1865 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1866 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1867 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1869 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1870 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1871 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1875 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1876 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1877 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1878 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1880 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1881 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1883 /* Inner loop uses 297 flops */
1886 /* End of innermost loop */
1888 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1889 f+i_coord_offset,fshift+i_shift_offset);
1891 /* Increment number of inner iterations */
1892 inneriter += j_index_end - j_index_start;
1894 /* Outer loop uses 18 flops */
1897 /* Increment number of outer iterations */
1900 /* Update outer/inner flops */
1902 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*297);