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36 * Note: this file was generated by the GROMACS avx_128_fma_double 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_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 krf = _mm_set1_pd(fr->ic->k_rf);
127 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
128 crf = _mm_set1_pd(fr->ic->c_rf);
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
136 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
137 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 jq0 = _mm_set1_pd(charge[inr+0]);
141 jq1 = _mm_set1_pd(charge[inr+1]);
142 jq2 = _mm_set1_pd(charge[inr+2]);
143 vdwjidx0A = 2*vdwtype[inr+0];
144 qq00 = _mm_mul_pd(iq0,jq0);
145 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
146 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
147 qq01 = _mm_mul_pd(iq0,jq1);
148 qq02 = _mm_mul_pd(iq0,jq2);
149 qq10 = _mm_mul_pd(iq1,jq0);
150 qq11 = _mm_mul_pd(iq1,jq1);
151 qq12 = _mm_mul_pd(iq1,jq2);
152 qq20 = _mm_mul_pd(iq2,jq0);
153 qq21 = _mm_mul_pd(iq2,jq1);
154 qq22 = _mm_mul_pd(iq2,jq2);
156 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
157 rcutoff_scalar = fr->rcoulomb;
158 rcutoff = _mm_set1_pd(rcutoff_scalar);
159 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
161 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
162 rvdw = _mm_set1_pd(fr->rvdw);
164 /* Avoid stupid compiler warnings */
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190 fix0 = _mm_setzero_pd();
191 fiy0 = _mm_setzero_pd();
192 fiz0 = _mm_setzero_pd();
193 fix1 = _mm_setzero_pd();
194 fiy1 = _mm_setzero_pd();
195 fiz1 = _mm_setzero_pd();
196 fix2 = _mm_setzero_pd();
197 fiy2 = _mm_setzero_pd();
198 fiz2 = _mm_setzero_pd();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_pd();
202 vvdwsum = _mm_setzero_pd();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
208 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
214 /* load j atom coordinates */
215 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
216 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_pd(ix0,jx0);
220 dy00 = _mm_sub_pd(iy0,jy0);
221 dz00 = _mm_sub_pd(iz0,jz0);
222 dx01 = _mm_sub_pd(ix0,jx1);
223 dy01 = _mm_sub_pd(iy0,jy1);
224 dz01 = _mm_sub_pd(iz0,jz1);
225 dx02 = _mm_sub_pd(ix0,jx2);
226 dy02 = _mm_sub_pd(iy0,jy2);
227 dz02 = _mm_sub_pd(iz0,jz2);
228 dx10 = _mm_sub_pd(ix1,jx0);
229 dy10 = _mm_sub_pd(iy1,jy0);
230 dz10 = _mm_sub_pd(iz1,jz0);
231 dx11 = _mm_sub_pd(ix1,jx1);
232 dy11 = _mm_sub_pd(iy1,jy1);
233 dz11 = _mm_sub_pd(iz1,jz1);
234 dx12 = _mm_sub_pd(ix1,jx2);
235 dy12 = _mm_sub_pd(iy1,jy2);
236 dz12 = _mm_sub_pd(iz1,jz2);
237 dx20 = _mm_sub_pd(ix2,jx0);
238 dy20 = _mm_sub_pd(iy2,jy0);
239 dz20 = _mm_sub_pd(iz2,jz0);
240 dx21 = _mm_sub_pd(ix2,jx1);
241 dy21 = _mm_sub_pd(iy2,jy1);
242 dz21 = _mm_sub_pd(iz2,jz1);
243 dx22 = _mm_sub_pd(ix2,jx2);
244 dy22 = _mm_sub_pd(iy2,jy2);
245 dz22 = _mm_sub_pd(iz2,jz2);
247 /* Calculate squared distance and things based on it */
248 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
249 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
250 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
251 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
252 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
253 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
254 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
255 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
256 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
258 rinv00 = gmx_mm_invsqrt_pd(rsq00);
259 rinv01 = gmx_mm_invsqrt_pd(rsq01);
260 rinv02 = gmx_mm_invsqrt_pd(rsq02);
261 rinv10 = gmx_mm_invsqrt_pd(rsq10);
262 rinv11 = gmx_mm_invsqrt_pd(rsq11);
263 rinv12 = gmx_mm_invsqrt_pd(rsq12);
264 rinv20 = gmx_mm_invsqrt_pd(rsq20);
265 rinv21 = gmx_mm_invsqrt_pd(rsq21);
266 rinv22 = gmx_mm_invsqrt_pd(rsq22);
268 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
269 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
270 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
271 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
272 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
273 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
274 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
275 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
276 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
278 fjx0 = _mm_setzero_pd();
279 fjy0 = _mm_setzero_pd();
280 fjz0 = _mm_setzero_pd();
281 fjx1 = _mm_setzero_pd();
282 fjy1 = _mm_setzero_pd();
283 fjz1 = _mm_setzero_pd();
284 fjx2 = _mm_setzero_pd();
285 fjy2 = _mm_setzero_pd();
286 fjz2 = _mm_setzero_pd();
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 if (gmx_mm_any_lt(rsq00,rcutoff2))
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
297 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
299 /* LENNARD-JONES DISPERSION/REPULSION */
301 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
302 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
303 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
304 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
305 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
306 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
308 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velec = _mm_and_pd(velec,cutoff_mask);
312 velecsum = _mm_add_pd(velecsum,velec);
313 vvdw = _mm_and_pd(vvdw,cutoff_mask);
314 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
316 fscal = _mm_add_pd(felec,fvdw);
318 fscal = _mm_and_pd(fscal,cutoff_mask);
320 /* Update vectorial force */
321 fix0 = _mm_macc_pd(dx00,fscal,fix0);
322 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
323 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
325 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
326 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
327 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm_any_lt(rsq01,rcutoff2))
338 /* REACTION-FIELD ELECTROSTATICS */
339 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
340 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
342 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_and_pd(velec,cutoff_mask);
346 velecsum = _mm_add_pd(velecsum,velec);
350 fscal = _mm_and_pd(fscal,cutoff_mask);
352 /* Update vectorial force */
353 fix0 = _mm_macc_pd(dx01,fscal,fix0);
354 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
355 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
357 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
358 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
359 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 if (gmx_mm_any_lt(rsq02,rcutoff2))
370 /* REACTION-FIELD ELECTROSTATICS */
371 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
372 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
374 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velec = _mm_and_pd(velec,cutoff_mask);
378 velecsum = _mm_add_pd(velecsum,velec);
382 fscal = _mm_and_pd(fscal,cutoff_mask);
384 /* Update vectorial force */
385 fix0 = _mm_macc_pd(dx02,fscal,fix0);
386 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
387 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
389 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
390 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
391 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 if (gmx_mm_any_lt(rsq10,rcutoff2))
402 /* REACTION-FIELD ELECTROSTATICS */
403 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
404 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
406 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velec = _mm_and_pd(velec,cutoff_mask);
410 velecsum = _mm_add_pd(velecsum,velec);
414 fscal = _mm_and_pd(fscal,cutoff_mask);
416 /* Update vectorial force */
417 fix1 = _mm_macc_pd(dx10,fscal,fix1);
418 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
419 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
421 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
422 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
423 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 if (gmx_mm_any_lt(rsq11,rcutoff2))
434 /* REACTION-FIELD ELECTROSTATICS */
435 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
436 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
438 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velec = _mm_and_pd(velec,cutoff_mask);
442 velecsum = _mm_add_pd(velecsum,velec);
446 fscal = _mm_and_pd(fscal,cutoff_mask);
448 /* Update vectorial force */
449 fix1 = _mm_macc_pd(dx11,fscal,fix1);
450 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
451 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
453 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
454 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
455 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 if (gmx_mm_any_lt(rsq12,rcutoff2))
466 /* REACTION-FIELD ELECTROSTATICS */
467 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
468 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
470 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velec = _mm_and_pd(velec,cutoff_mask);
474 velecsum = _mm_add_pd(velecsum,velec);
478 fscal = _mm_and_pd(fscal,cutoff_mask);
480 /* Update vectorial force */
481 fix1 = _mm_macc_pd(dx12,fscal,fix1);
482 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
483 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
485 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
486 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
487 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 if (gmx_mm_any_lt(rsq20,rcutoff2))
498 /* REACTION-FIELD ELECTROSTATICS */
499 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
500 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
502 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velec = _mm_and_pd(velec,cutoff_mask);
506 velecsum = _mm_add_pd(velecsum,velec);
510 fscal = _mm_and_pd(fscal,cutoff_mask);
512 /* Update vectorial force */
513 fix2 = _mm_macc_pd(dx20,fscal,fix2);
514 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
515 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
517 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
518 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
519 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 if (gmx_mm_any_lt(rsq21,rcutoff2))
530 /* REACTION-FIELD ELECTROSTATICS */
531 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
532 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
534 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velec = _mm_and_pd(velec,cutoff_mask);
538 velecsum = _mm_add_pd(velecsum,velec);
542 fscal = _mm_and_pd(fscal,cutoff_mask);
544 /* Update vectorial force */
545 fix2 = _mm_macc_pd(dx21,fscal,fix2);
546 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
547 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
549 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
550 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
551 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 if (gmx_mm_any_lt(rsq22,rcutoff2))
562 /* REACTION-FIELD ELECTROSTATICS */
563 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
564 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
566 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velec = _mm_and_pd(velec,cutoff_mask);
570 velecsum = _mm_add_pd(velecsum,velec);
574 fscal = _mm_and_pd(fscal,cutoff_mask);
576 /* Update vectorial force */
577 fix2 = _mm_macc_pd(dx22,fscal,fix2);
578 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
579 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
581 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
582 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
583 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
587 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
589 /* Inner loop uses 369 flops */
596 j_coord_offsetA = DIM*jnrA;
598 /* load j atom coordinates */
599 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
600 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
602 /* Calculate displacement vector */
603 dx00 = _mm_sub_pd(ix0,jx0);
604 dy00 = _mm_sub_pd(iy0,jy0);
605 dz00 = _mm_sub_pd(iz0,jz0);
606 dx01 = _mm_sub_pd(ix0,jx1);
607 dy01 = _mm_sub_pd(iy0,jy1);
608 dz01 = _mm_sub_pd(iz0,jz1);
609 dx02 = _mm_sub_pd(ix0,jx2);
610 dy02 = _mm_sub_pd(iy0,jy2);
611 dz02 = _mm_sub_pd(iz0,jz2);
612 dx10 = _mm_sub_pd(ix1,jx0);
613 dy10 = _mm_sub_pd(iy1,jy0);
614 dz10 = _mm_sub_pd(iz1,jz0);
615 dx11 = _mm_sub_pd(ix1,jx1);
616 dy11 = _mm_sub_pd(iy1,jy1);
617 dz11 = _mm_sub_pd(iz1,jz1);
618 dx12 = _mm_sub_pd(ix1,jx2);
619 dy12 = _mm_sub_pd(iy1,jy2);
620 dz12 = _mm_sub_pd(iz1,jz2);
621 dx20 = _mm_sub_pd(ix2,jx0);
622 dy20 = _mm_sub_pd(iy2,jy0);
623 dz20 = _mm_sub_pd(iz2,jz0);
624 dx21 = _mm_sub_pd(ix2,jx1);
625 dy21 = _mm_sub_pd(iy2,jy1);
626 dz21 = _mm_sub_pd(iz2,jz1);
627 dx22 = _mm_sub_pd(ix2,jx2);
628 dy22 = _mm_sub_pd(iy2,jy2);
629 dz22 = _mm_sub_pd(iz2,jz2);
631 /* Calculate squared distance and things based on it */
632 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
633 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
634 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
635 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
636 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
637 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
638 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
639 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
640 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
642 rinv00 = gmx_mm_invsqrt_pd(rsq00);
643 rinv01 = gmx_mm_invsqrt_pd(rsq01);
644 rinv02 = gmx_mm_invsqrt_pd(rsq02);
645 rinv10 = gmx_mm_invsqrt_pd(rsq10);
646 rinv11 = gmx_mm_invsqrt_pd(rsq11);
647 rinv12 = gmx_mm_invsqrt_pd(rsq12);
648 rinv20 = gmx_mm_invsqrt_pd(rsq20);
649 rinv21 = gmx_mm_invsqrt_pd(rsq21);
650 rinv22 = gmx_mm_invsqrt_pd(rsq22);
652 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
653 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
654 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
655 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
656 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
657 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
658 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
659 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
660 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
662 fjx0 = _mm_setzero_pd();
663 fjy0 = _mm_setzero_pd();
664 fjz0 = _mm_setzero_pd();
665 fjx1 = _mm_setzero_pd();
666 fjy1 = _mm_setzero_pd();
667 fjz1 = _mm_setzero_pd();
668 fjx2 = _mm_setzero_pd();
669 fjy2 = _mm_setzero_pd();
670 fjz2 = _mm_setzero_pd();
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 if (gmx_mm_any_lt(rsq00,rcutoff2))
679 /* REACTION-FIELD ELECTROSTATICS */
680 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
681 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
683 /* LENNARD-JONES DISPERSION/REPULSION */
685 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
686 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
687 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
688 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
689 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
690 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
692 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velec = _mm_and_pd(velec,cutoff_mask);
696 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
697 velecsum = _mm_add_pd(velecsum,velec);
698 vvdw = _mm_and_pd(vvdw,cutoff_mask);
699 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
700 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
702 fscal = _mm_add_pd(felec,fvdw);
704 fscal = _mm_and_pd(fscal,cutoff_mask);
706 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
708 /* Update vectorial force */
709 fix0 = _mm_macc_pd(dx00,fscal,fix0);
710 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
711 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
713 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
714 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
715 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 if (gmx_mm_any_lt(rsq01,rcutoff2))
726 /* REACTION-FIELD ELECTROSTATICS */
727 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
728 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
730 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _mm_and_pd(velec,cutoff_mask);
734 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
735 velecsum = _mm_add_pd(velecsum,velec);
739 fscal = _mm_and_pd(fscal,cutoff_mask);
741 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
743 /* Update vectorial force */
744 fix0 = _mm_macc_pd(dx01,fscal,fix0);
745 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
746 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
748 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
749 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
750 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 if (gmx_mm_any_lt(rsq02,rcutoff2))
761 /* REACTION-FIELD ELECTROSTATICS */
762 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
763 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
765 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_and_pd(velec,cutoff_mask);
769 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
770 velecsum = _mm_add_pd(velecsum,velec);
774 fscal = _mm_and_pd(fscal,cutoff_mask);
776 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
778 /* Update vectorial force */
779 fix0 = _mm_macc_pd(dx02,fscal,fix0);
780 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
781 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
783 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
784 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
785 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 if (gmx_mm_any_lt(rsq10,rcutoff2))
796 /* REACTION-FIELD ELECTROSTATICS */
797 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
798 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
800 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_and_pd(velec,cutoff_mask);
804 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
805 velecsum = _mm_add_pd(velecsum,velec);
809 fscal = _mm_and_pd(fscal,cutoff_mask);
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
813 /* Update vectorial force */
814 fix1 = _mm_macc_pd(dx10,fscal,fix1);
815 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
816 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
818 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
819 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
820 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq11,rcutoff2))
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
833 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
835 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_and_pd(velec,cutoff_mask);
839 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
840 velecsum = _mm_add_pd(velecsum,velec);
844 fscal = _mm_and_pd(fscal,cutoff_mask);
846 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
848 /* Update vectorial force */
849 fix1 = _mm_macc_pd(dx11,fscal,fix1);
850 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
851 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
853 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
854 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
855 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq12,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
868 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
870 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_pd(velec,cutoff_mask);
874 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
875 velecsum = _mm_add_pd(velecsum,velec);
879 fscal = _mm_and_pd(fscal,cutoff_mask);
881 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
883 /* Update vectorial force */
884 fix1 = _mm_macc_pd(dx12,fscal,fix1);
885 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
886 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
888 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
889 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
890 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm_any_lt(rsq20,rcutoff2))
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
903 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
905 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_and_pd(velec,cutoff_mask);
909 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
910 velecsum = _mm_add_pd(velecsum,velec);
914 fscal = _mm_and_pd(fscal,cutoff_mask);
916 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
918 /* Update vectorial force */
919 fix2 = _mm_macc_pd(dx20,fscal,fix2);
920 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
921 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
923 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
924 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
925 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq21,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
938 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
940 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_pd(velec,cutoff_mask);
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_and_pd(fscal,cutoff_mask);
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
953 /* Update vectorial force */
954 fix2 = _mm_macc_pd(dx21,fscal,fix2);
955 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
956 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
958 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
959 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
960 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq22,rcutoff2))
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
973 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
975 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_pd(velec,cutoff_mask);
979 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
980 velecsum = _mm_add_pd(velecsum,velec);
984 fscal = _mm_and_pd(fscal,cutoff_mask);
986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
988 /* Update vectorial force */
989 fix2 = _mm_macc_pd(dx22,fscal,fix2);
990 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
991 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
993 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
994 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
995 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
999 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1001 /* Inner loop uses 369 flops */
1004 /* End of innermost loop */
1006 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1007 f+i_coord_offset,fshift+i_shift_offset);
1010 /* Update potential energies */
1011 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1012 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1014 /* Increment number of inner iterations */
1015 inneriter += j_index_end - j_index_start;
1017 /* Outer loop uses 20 flops */
1020 /* Increment number of outer iterations */
1023 /* Update outer/inner flops */
1025 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1028 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1029 * Electrostatics interaction: ReactionField
1030 * VdW interaction: LennardJones
1031 * Geometry: Water3-Water3
1032 * Calculate force/pot: Force
1035 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1036 (t_nblist * gmx_restrict nlist,
1037 rvec * gmx_restrict xx,
1038 rvec * gmx_restrict ff,
1039 t_forcerec * gmx_restrict fr,
1040 t_mdatoms * gmx_restrict mdatoms,
1041 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1042 t_nrnb * gmx_restrict nrnb)
1044 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1045 * just 0 for non-waters.
1046 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1047 * jnr indices corresponding to data put in the four positions in the SIMD register.
1049 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1050 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1052 int j_coord_offsetA,j_coord_offsetB;
1053 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1054 real rcutoff_scalar;
1055 real *shiftvec,*fshift,*x,*f;
1056 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1058 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1060 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1062 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1063 int vdwjidx0A,vdwjidx0B;
1064 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1065 int vdwjidx1A,vdwjidx1B;
1066 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1067 int vdwjidx2A,vdwjidx2B;
1068 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1069 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1070 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1071 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1072 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1073 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1074 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1075 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1076 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1077 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1078 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1081 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1084 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1085 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1086 __m128d dummy_mask,cutoff_mask;
1087 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1088 __m128d one = _mm_set1_pd(1.0);
1089 __m128d two = _mm_set1_pd(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_pd(fr->epsfac);
1102 charge = mdatoms->chargeA;
1103 krf = _mm_set1_pd(fr->ic->k_rf);
1104 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1105 crf = _mm_set1_pd(fr->ic->c_rf);
1106 nvdwtype = fr->ntype;
1107 vdwparam = fr->nbfp;
1108 vdwtype = mdatoms->typeA;
1110 /* Setup water-specific parameters */
1111 inr = nlist->iinr[0];
1112 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1113 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1114 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1115 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1117 jq0 = _mm_set1_pd(charge[inr+0]);
1118 jq1 = _mm_set1_pd(charge[inr+1]);
1119 jq2 = _mm_set1_pd(charge[inr+2]);
1120 vdwjidx0A = 2*vdwtype[inr+0];
1121 qq00 = _mm_mul_pd(iq0,jq0);
1122 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1123 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1124 qq01 = _mm_mul_pd(iq0,jq1);
1125 qq02 = _mm_mul_pd(iq0,jq2);
1126 qq10 = _mm_mul_pd(iq1,jq0);
1127 qq11 = _mm_mul_pd(iq1,jq1);
1128 qq12 = _mm_mul_pd(iq1,jq2);
1129 qq20 = _mm_mul_pd(iq2,jq0);
1130 qq21 = _mm_mul_pd(iq2,jq1);
1131 qq22 = _mm_mul_pd(iq2,jq2);
1133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1134 rcutoff_scalar = fr->rcoulomb;
1135 rcutoff = _mm_set1_pd(rcutoff_scalar);
1136 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1138 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1139 rvdw = _mm_set1_pd(fr->rvdw);
1141 /* Avoid stupid compiler warnings */
1143 j_coord_offsetA = 0;
1144 j_coord_offsetB = 0;
1149 /* Start outer loop over neighborlists */
1150 for(iidx=0; iidx<nri; iidx++)
1152 /* Load shift vector for this list */
1153 i_shift_offset = DIM*shiftidx[iidx];
1155 /* Load limits for loop over neighbors */
1156 j_index_start = jindex[iidx];
1157 j_index_end = jindex[iidx+1];
1159 /* Get outer coordinate index */
1161 i_coord_offset = DIM*inr;
1163 /* Load i particle coords and add shift vector */
1164 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1165 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1167 fix0 = _mm_setzero_pd();
1168 fiy0 = _mm_setzero_pd();
1169 fiz0 = _mm_setzero_pd();
1170 fix1 = _mm_setzero_pd();
1171 fiy1 = _mm_setzero_pd();
1172 fiz1 = _mm_setzero_pd();
1173 fix2 = _mm_setzero_pd();
1174 fiy2 = _mm_setzero_pd();
1175 fiz2 = _mm_setzero_pd();
1177 /* Start inner kernel loop */
1178 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1181 /* Get j neighbor index, and coordinate index */
1183 jnrB = jjnr[jidx+1];
1184 j_coord_offsetA = DIM*jnrA;
1185 j_coord_offsetB = DIM*jnrB;
1187 /* load j atom coordinates */
1188 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1189 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1191 /* Calculate displacement vector */
1192 dx00 = _mm_sub_pd(ix0,jx0);
1193 dy00 = _mm_sub_pd(iy0,jy0);
1194 dz00 = _mm_sub_pd(iz0,jz0);
1195 dx01 = _mm_sub_pd(ix0,jx1);
1196 dy01 = _mm_sub_pd(iy0,jy1);
1197 dz01 = _mm_sub_pd(iz0,jz1);
1198 dx02 = _mm_sub_pd(ix0,jx2);
1199 dy02 = _mm_sub_pd(iy0,jy2);
1200 dz02 = _mm_sub_pd(iz0,jz2);
1201 dx10 = _mm_sub_pd(ix1,jx0);
1202 dy10 = _mm_sub_pd(iy1,jy0);
1203 dz10 = _mm_sub_pd(iz1,jz0);
1204 dx11 = _mm_sub_pd(ix1,jx1);
1205 dy11 = _mm_sub_pd(iy1,jy1);
1206 dz11 = _mm_sub_pd(iz1,jz1);
1207 dx12 = _mm_sub_pd(ix1,jx2);
1208 dy12 = _mm_sub_pd(iy1,jy2);
1209 dz12 = _mm_sub_pd(iz1,jz2);
1210 dx20 = _mm_sub_pd(ix2,jx0);
1211 dy20 = _mm_sub_pd(iy2,jy0);
1212 dz20 = _mm_sub_pd(iz2,jz0);
1213 dx21 = _mm_sub_pd(ix2,jx1);
1214 dy21 = _mm_sub_pd(iy2,jy1);
1215 dz21 = _mm_sub_pd(iz2,jz1);
1216 dx22 = _mm_sub_pd(ix2,jx2);
1217 dy22 = _mm_sub_pd(iy2,jy2);
1218 dz22 = _mm_sub_pd(iz2,jz2);
1220 /* Calculate squared distance and things based on it */
1221 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1222 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1223 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1224 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1225 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1226 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1227 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1228 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1229 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1231 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1232 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1233 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1234 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1235 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1236 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1237 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1238 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1239 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1241 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1242 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1243 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1244 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1245 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1246 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1247 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1248 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1249 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1251 fjx0 = _mm_setzero_pd();
1252 fjy0 = _mm_setzero_pd();
1253 fjz0 = _mm_setzero_pd();
1254 fjx1 = _mm_setzero_pd();
1255 fjy1 = _mm_setzero_pd();
1256 fjz1 = _mm_setzero_pd();
1257 fjx2 = _mm_setzero_pd();
1258 fjy2 = _mm_setzero_pd();
1259 fjz2 = _mm_setzero_pd();
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 if (gmx_mm_any_lt(rsq00,rcutoff2))
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1271 /* LENNARD-JONES DISPERSION/REPULSION */
1273 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1274 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1276 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1278 fscal = _mm_add_pd(felec,fvdw);
1280 fscal = _mm_and_pd(fscal,cutoff_mask);
1282 /* Update vectorial force */
1283 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1284 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1285 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1287 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1288 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1289 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1293 /**************************
1294 * CALCULATE INTERACTIONS *
1295 **************************/
1297 if (gmx_mm_any_lt(rsq01,rcutoff2))
1300 /* REACTION-FIELD ELECTROSTATICS */
1301 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1303 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1307 fscal = _mm_and_pd(fscal,cutoff_mask);
1309 /* Update vectorial force */
1310 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1311 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1312 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1314 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1315 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1316 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1320 /**************************
1321 * CALCULATE INTERACTIONS *
1322 **************************/
1324 if (gmx_mm_any_lt(rsq02,rcutoff2))
1327 /* REACTION-FIELD ELECTROSTATICS */
1328 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1330 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1334 fscal = _mm_and_pd(fscal,cutoff_mask);
1336 /* Update vectorial force */
1337 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1338 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1339 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1341 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1342 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1343 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 if (gmx_mm_any_lt(rsq10,rcutoff2))
1354 /* REACTION-FIELD ELECTROSTATICS */
1355 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1357 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1361 fscal = _mm_and_pd(fscal,cutoff_mask);
1363 /* Update vectorial force */
1364 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1365 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1366 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1368 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1369 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1370 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 if (gmx_mm_any_lt(rsq11,rcutoff2))
1381 /* REACTION-FIELD ELECTROSTATICS */
1382 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1384 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1388 fscal = _mm_and_pd(fscal,cutoff_mask);
1390 /* Update vectorial force */
1391 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1392 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1393 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1395 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1396 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1397 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1401 /**************************
1402 * CALCULATE INTERACTIONS *
1403 **************************/
1405 if (gmx_mm_any_lt(rsq12,rcutoff2))
1408 /* REACTION-FIELD ELECTROSTATICS */
1409 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1411 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1415 fscal = _mm_and_pd(fscal,cutoff_mask);
1417 /* Update vectorial force */
1418 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1419 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1420 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1422 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1423 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1424 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1432 if (gmx_mm_any_lt(rsq20,rcutoff2))
1435 /* REACTION-FIELD ELECTROSTATICS */
1436 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1438 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1442 fscal = _mm_and_pd(fscal,cutoff_mask);
1444 /* Update vectorial force */
1445 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1446 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1447 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1449 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1450 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1451 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1455 /**************************
1456 * CALCULATE INTERACTIONS *
1457 **************************/
1459 if (gmx_mm_any_lt(rsq21,rcutoff2))
1462 /* REACTION-FIELD ELECTROSTATICS */
1463 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1465 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1469 fscal = _mm_and_pd(fscal,cutoff_mask);
1471 /* Update vectorial force */
1472 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1473 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1474 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1476 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1477 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1478 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1482 /**************************
1483 * CALCULATE INTERACTIONS *
1484 **************************/
1486 if (gmx_mm_any_lt(rsq22,rcutoff2))
1489 /* REACTION-FIELD ELECTROSTATICS */
1490 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1492 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1496 fscal = _mm_and_pd(fscal,cutoff_mask);
1498 /* Update vectorial force */
1499 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1500 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1501 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1503 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1504 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1505 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1509 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1511 /* Inner loop uses 304 flops */
1514 if(jidx<j_index_end)
1518 j_coord_offsetA = DIM*jnrA;
1520 /* load j atom coordinates */
1521 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1522 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1524 /* Calculate displacement vector */
1525 dx00 = _mm_sub_pd(ix0,jx0);
1526 dy00 = _mm_sub_pd(iy0,jy0);
1527 dz00 = _mm_sub_pd(iz0,jz0);
1528 dx01 = _mm_sub_pd(ix0,jx1);
1529 dy01 = _mm_sub_pd(iy0,jy1);
1530 dz01 = _mm_sub_pd(iz0,jz1);
1531 dx02 = _mm_sub_pd(ix0,jx2);
1532 dy02 = _mm_sub_pd(iy0,jy2);
1533 dz02 = _mm_sub_pd(iz0,jz2);
1534 dx10 = _mm_sub_pd(ix1,jx0);
1535 dy10 = _mm_sub_pd(iy1,jy0);
1536 dz10 = _mm_sub_pd(iz1,jz0);
1537 dx11 = _mm_sub_pd(ix1,jx1);
1538 dy11 = _mm_sub_pd(iy1,jy1);
1539 dz11 = _mm_sub_pd(iz1,jz1);
1540 dx12 = _mm_sub_pd(ix1,jx2);
1541 dy12 = _mm_sub_pd(iy1,jy2);
1542 dz12 = _mm_sub_pd(iz1,jz2);
1543 dx20 = _mm_sub_pd(ix2,jx0);
1544 dy20 = _mm_sub_pd(iy2,jy0);
1545 dz20 = _mm_sub_pd(iz2,jz0);
1546 dx21 = _mm_sub_pd(ix2,jx1);
1547 dy21 = _mm_sub_pd(iy2,jy1);
1548 dz21 = _mm_sub_pd(iz2,jz1);
1549 dx22 = _mm_sub_pd(ix2,jx2);
1550 dy22 = _mm_sub_pd(iy2,jy2);
1551 dz22 = _mm_sub_pd(iz2,jz2);
1553 /* Calculate squared distance and things based on it */
1554 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1555 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1556 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1557 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1558 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1559 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1560 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1561 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1562 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1564 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1565 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1566 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1567 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1568 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1569 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1570 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1571 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1572 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1574 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1575 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1576 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1577 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1578 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1579 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1580 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1581 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1582 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1584 fjx0 = _mm_setzero_pd();
1585 fjy0 = _mm_setzero_pd();
1586 fjz0 = _mm_setzero_pd();
1587 fjx1 = _mm_setzero_pd();
1588 fjy1 = _mm_setzero_pd();
1589 fjz1 = _mm_setzero_pd();
1590 fjx2 = _mm_setzero_pd();
1591 fjy2 = _mm_setzero_pd();
1592 fjz2 = _mm_setzero_pd();
1594 /**************************
1595 * CALCULATE INTERACTIONS *
1596 **************************/
1598 if (gmx_mm_any_lt(rsq00,rcutoff2))
1601 /* REACTION-FIELD ELECTROSTATICS */
1602 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1604 /* LENNARD-JONES DISPERSION/REPULSION */
1606 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1607 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1609 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1611 fscal = _mm_add_pd(felec,fvdw);
1613 fscal = _mm_and_pd(fscal,cutoff_mask);
1615 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1617 /* Update vectorial force */
1618 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1619 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1620 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1622 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1623 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1624 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_mm_any_lt(rsq01,rcutoff2))
1635 /* REACTION-FIELD ELECTROSTATICS */
1636 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1638 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1642 fscal = _mm_and_pd(fscal,cutoff_mask);
1644 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1646 /* Update vectorial force */
1647 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1648 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1649 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1651 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1652 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1653 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 if (gmx_mm_any_lt(rsq02,rcutoff2))
1664 /* REACTION-FIELD ELECTROSTATICS */
1665 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1667 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1671 fscal = _mm_and_pd(fscal,cutoff_mask);
1673 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1675 /* Update vectorial force */
1676 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1677 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1678 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1680 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1681 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1682 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 if (gmx_mm_any_lt(rsq10,rcutoff2))
1693 /* REACTION-FIELD ELECTROSTATICS */
1694 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1696 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1700 fscal = _mm_and_pd(fscal,cutoff_mask);
1702 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1704 /* Update vectorial force */
1705 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1706 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1707 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1709 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1710 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1711 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1719 if (gmx_mm_any_lt(rsq11,rcutoff2))
1722 /* REACTION-FIELD ELECTROSTATICS */
1723 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1725 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1729 fscal = _mm_and_pd(fscal,cutoff_mask);
1731 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1733 /* Update vectorial force */
1734 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1735 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1736 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1738 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1739 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1740 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1748 if (gmx_mm_any_lt(rsq12,rcutoff2))
1751 /* REACTION-FIELD ELECTROSTATICS */
1752 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1754 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1758 fscal = _mm_and_pd(fscal,cutoff_mask);
1760 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1762 /* Update vectorial force */
1763 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1764 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1765 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1767 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1768 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1769 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1777 if (gmx_mm_any_lt(rsq20,rcutoff2))
1780 /* REACTION-FIELD ELECTROSTATICS */
1781 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1783 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1787 fscal = _mm_and_pd(fscal,cutoff_mask);
1789 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1791 /* Update vectorial force */
1792 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1793 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1794 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1796 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1797 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1798 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1802 /**************************
1803 * CALCULATE INTERACTIONS *
1804 **************************/
1806 if (gmx_mm_any_lt(rsq21,rcutoff2))
1809 /* REACTION-FIELD ELECTROSTATICS */
1810 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1812 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1816 fscal = _mm_and_pd(fscal,cutoff_mask);
1818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1820 /* Update vectorial force */
1821 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1822 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1823 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1825 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1826 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1827 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1831 /**************************
1832 * CALCULATE INTERACTIONS *
1833 **************************/
1835 if (gmx_mm_any_lt(rsq22,rcutoff2))
1838 /* REACTION-FIELD ELECTROSTATICS */
1839 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1841 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1845 fscal = _mm_and_pd(fscal,cutoff_mask);
1847 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1849 /* Update vectorial force */
1850 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1851 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1852 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1854 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1855 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1856 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1860 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1862 /* Inner loop uses 304 flops */
1865 /* End of innermost loop */
1867 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1868 f+i_coord_offset,fshift+i_shift_offset);
1870 /* Increment number of inner iterations */
1871 inneriter += j_index_end - j_index_start;
1873 /* Outer loop uses 18 flops */
1876 /* Increment number of outer iterations */
1879 /* Update outer/inner flops */
1881 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);