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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
110 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
111 __m128d dummy_mask,cutoff_mask;
112 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
113 __m128d one = _mm_set1_pd(1.0);
114 __m128d two = _mm_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm_set1_pd(fr->ic->k_rf);
129 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
130 crf = _mm_set1_pd(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
138 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
139 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 jq0 = _mm_set1_pd(charge[inr+0]);
143 jq1 = _mm_set1_pd(charge[inr+1]);
144 jq2 = _mm_set1_pd(charge[inr+2]);
145 vdwjidx0A = 2*vdwtype[inr+0];
146 qq00 = _mm_mul_pd(iq0,jq0);
147 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq01 = _mm_mul_pd(iq0,jq1);
150 qq02 = _mm_mul_pd(iq0,jq2);
151 qq10 = _mm_mul_pd(iq1,jq0);
152 qq11 = _mm_mul_pd(iq1,jq1);
153 qq12 = _mm_mul_pd(iq1,jq2);
154 qq20 = _mm_mul_pd(iq2,jq0);
155 qq21 = _mm_mul_pd(iq2,jq1);
156 qq22 = _mm_mul_pd(iq2,jq2);
158 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
159 rcutoff_scalar = fr->rcoulomb;
160 rcutoff = _mm_set1_pd(rcutoff_scalar);
161 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
163 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
164 rvdw = _mm_set1_pd(fr->rvdw);
166 /* Avoid stupid compiler warnings */
174 /* Start outer loop over neighborlists */
175 for(iidx=0; iidx<nri; iidx++)
177 /* Load shift vector for this list */
178 i_shift_offset = DIM*shiftidx[iidx];
180 /* Load limits for loop over neighbors */
181 j_index_start = jindex[iidx];
182 j_index_end = jindex[iidx+1];
184 /* Get outer coordinate index */
186 i_coord_offset = DIM*inr;
188 /* Load i particle coords and add shift vector */
189 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
190 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
192 fix0 = _mm_setzero_pd();
193 fiy0 = _mm_setzero_pd();
194 fiz0 = _mm_setzero_pd();
195 fix1 = _mm_setzero_pd();
196 fiy1 = _mm_setzero_pd();
197 fiz1 = _mm_setzero_pd();
198 fix2 = _mm_setzero_pd();
199 fiy2 = _mm_setzero_pd();
200 fiz2 = _mm_setzero_pd();
202 /* Reset potential sums */
203 velecsum = _mm_setzero_pd();
204 vvdwsum = _mm_setzero_pd();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
210 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
216 /* load j atom coordinates */
217 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
218 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
220 /* Calculate displacement vector */
221 dx00 = _mm_sub_pd(ix0,jx0);
222 dy00 = _mm_sub_pd(iy0,jy0);
223 dz00 = _mm_sub_pd(iz0,jz0);
224 dx01 = _mm_sub_pd(ix0,jx1);
225 dy01 = _mm_sub_pd(iy0,jy1);
226 dz01 = _mm_sub_pd(iz0,jz1);
227 dx02 = _mm_sub_pd(ix0,jx2);
228 dy02 = _mm_sub_pd(iy0,jy2);
229 dz02 = _mm_sub_pd(iz0,jz2);
230 dx10 = _mm_sub_pd(ix1,jx0);
231 dy10 = _mm_sub_pd(iy1,jy0);
232 dz10 = _mm_sub_pd(iz1,jz0);
233 dx11 = _mm_sub_pd(ix1,jx1);
234 dy11 = _mm_sub_pd(iy1,jy1);
235 dz11 = _mm_sub_pd(iz1,jz1);
236 dx12 = _mm_sub_pd(ix1,jx2);
237 dy12 = _mm_sub_pd(iy1,jy2);
238 dz12 = _mm_sub_pd(iz1,jz2);
239 dx20 = _mm_sub_pd(ix2,jx0);
240 dy20 = _mm_sub_pd(iy2,jy0);
241 dz20 = _mm_sub_pd(iz2,jz0);
242 dx21 = _mm_sub_pd(ix2,jx1);
243 dy21 = _mm_sub_pd(iy2,jy1);
244 dz21 = _mm_sub_pd(iz2,jz1);
245 dx22 = _mm_sub_pd(ix2,jx2);
246 dy22 = _mm_sub_pd(iy2,jy2);
247 dz22 = _mm_sub_pd(iz2,jz2);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
251 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
252 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
253 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
254 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
255 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
256 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
257 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
258 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
260 rinv00 = gmx_mm_invsqrt_pd(rsq00);
261 rinv01 = gmx_mm_invsqrt_pd(rsq01);
262 rinv02 = gmx_mm_invsqrt_pd(rsq02);
263 rinv10 = gmx_mm_invsqrt_pd(rsq10);
264 rinv11 = gmx_mm_invsqrt_pd(rsq11);
265 rinv12 = gmx_mm_invsqrt_pd(rsq12);
266 rinv20 = gmx_mm_invsqrt_pd(rsq20);
267 rinv21 = gmx_mm_invsqrt_pd(rsq21);
268 rinv22 = gmx_mm_invsqrt_pd(rsq22);
270 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
271 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
272 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
273 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
274 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
275 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
276 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
277 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
278 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
280 fjx0 = _mm_setzero_pd();
281 fjy0 = _mm_setzero_pd();
282 fjz0 = _mm_setzero_pd();
283 fjx1 = _mm_setzero_pd();
284 fjy1 = _mm_setzero_pd();
285 fjz1 = _mm_setzero_pd();
286 fjx2 = _mm_setzero_pd();
287 fjy2 = _mm_setzero_pd();
288 fjz2 = _mm_setzero_pd();
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 if (gmx_mm_any_lt(rsq00,rcutoff2))
297 /* REACTION-FIELD ELECTROSTATICS */
298 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
299 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
301 /* LENNARD-JONES DISPERSION/REPULSION */
303 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
304 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
305 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
306 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
307 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
308 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
310 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velec = _mm_and_pd(velec,cutoff_mask);
314 velecsum = _mm_add_pd(velecsum,velec);
315 vvdw = _mm_and_pd(vvdw,cutoff_mask);
316 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
318 fscal = _mm_add_pd(felec,fvdw);
320 fscal = _mm_and_pd(fscal,cutoff_mask);
322 /* Update vectorial force */
323 fix0 = _mm_macc_pd(dx00,fscal,fix0);
324 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
325 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
327 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
328 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
329 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 if (gmx_mm_any_lt(rsq01,rcutoff2))
340 /* REACTION-FIELD ELECTROSTATICS */
341 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
342 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
344 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velec = _mm_and_pd(velec,cutoff_mask);
348 velecsum = _mm_add_pd(velecsum,velec);
352 fscal = _mm_and_pd(fscal,cutoff_mask);
354 /* Update vectorial force */
355 fix0 = _mm_macc_pd(dx01,fscal,fix0);
356 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
357 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
359 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
360 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
361 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 if (gmx_mm_any_lt(rsq02,rcutoff2))
372 /* REACTION-FIELD ELECTROSTATICS */
373 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
374 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
376 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velec = _mm_and_pd(velec,cutoff_mask);
380 velecsum = _mm_add_pd(velecsum,velec);
384 fscal = _mm_and_pd(fscal,cutoff_mask);
386 /* Update vectorial force */
387 fix0 = _mm_macc_pd(dx02,fscal,fix0);
388 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
389 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
391 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
392 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
393 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 if (gmx_mm_any_lt(rsq10,rcutoff2))
404 /* REACTION-FIELD ELECTROSTATICS */
405 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
406 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
408 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velec = _mm_and_pd(velec,cutoff_mask);
412 velecsum = _mm_add_pd(velecsum,velec);
416 fscal = _mm_and_pd(fscal,cutoff_mask);
418 /* Update vectorial force */
419 fix1 = _mm_macc_pd(dx10,fscal,fix1);
420 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
421 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
423 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
424 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
425 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm_any_lt(rsq11,rcutoff2))
436 /* REACTION-FIELD ELECTROSTATICS */
437 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
438 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
440 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velec = _mm_and_pd(velec,cutoff_mask);
444 velecsum = _mm_add_pd(velecsum,velec);
448 fscal = _mm_and_pd(fscal,cutoff_mask);
450 /* Update vectorial force */
451 fix1 = _mm_macc_pd(dx11,fscal,fix1);
452 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
453 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
455 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
456 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
457 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 if (gmx_mm_any_lt(rsq12,rcutoff2))
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
470 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
472 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velec = _mm_and_pd(velec,cutoff_mask);
476 velecsum = _mm_add_pd(velecsum,velec);
480 fscal = _mm_and_pd(fscal,cutoff_mask);
482 /* Update vectorial force */
483 fix1 = _mm_macc_pd(dx12,fscal,fix1);
484 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
485 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
487 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
488 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
489 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 if (gmx_mm_any_lt(rsq20,rcutoff2))
500 /* REACTION-FIELD ELECTROSTATICS */
501 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
502 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
504 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_and_pd(velec,cutoff_mask);
508 velecsum = _mm_add_pd(velecsum,velec);
512 fscal = _mm_and_pd(fscal,cutoff_mask);
514 /* Update vectorial force */
515 fix2 = _mm_macc_pd(dx20,fscal,fix2);
516 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
517 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
519 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
520 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
521 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 if (gmx_mm_any_lt(rsq21,rcutoff2))
532 /* REACTION-FIELD ELECTROSTATICS */
533 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
534 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
536 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
538 /* Update potential sum for this i atom from the interaction with this j atom. */
539 velec = _mm_and_pd(velec,cutoff_mask);
540 velecsum = _mm_add_pd(velecsum,velec);
544 fscal = _mm_and_pd(fscal,cutoff_mask);
546 /* Update vectorial force */
547 fix2 = _mm_macc_pd(dx21,fscal,fix2);
548 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
549 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
551 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
552 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
553 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq22,rcutoff2))
564 /* REACTION-FIELD ELECTROSTATICS */
565 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
566 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
568 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velec = _mm_and_pd(velec,cutoff_mask);
572 velecsum = _mm_add_pd(velecsum,velec);
576 fscal = _mm_and_pd(fscal,cutoff_mask);
578 /* Update vectorial force */
579 fix2 = _mm_macc_pd(dx22,fscal,fix2);
580 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
581 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
583 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
584 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
585 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
589 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
591 /* Inner loop uses 369 flops */
598 j_coord_offsetA = DIM*jnrA;
600 /* load j atom coordinates */
601 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
602 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
604 /* Calculate displacement vector */
605 dx00 = _mm_sub_pd(ix0,jx0);
606 dy00 = _mm_sub_pd(iy0,jy0);
607 dz00 = _mm_sub_pd(iz0,jz0);
608 dx01 = _mm_sub_pd(ix0,jx1);
609 dy01 = _mm_sub_pd(iy0,jy1);
610 dz01 = _mm_sub_pd(iz0,jz1);
611 dx02 = _mm_sub_pd(ix0,jx2);
612 dy02 = _mm_sub_pd(iy0,jy2);
613 dz02 = _mm_sub_pd(iz0,jz2);
614 dx10 = _mm_sub_pd(ix1,jx0);
615 dy10 = _mm_sub_pd(iy1,jy0);
616 dz10 = _mm_sub_pd(iz1,jz0);
617 dx11 = _mm_sub_pd(ix1,jx1);
618 dy11 = _mm_sub_pd(iy1,jy1);
619 dz11 = _mm_sub_pd(iz1,jz1);
620 dx12 = _mm_sub_pd(ix1,jx2);
621 dy12 = _mm_sub_pd(iy1,jy2);
622 dz12 = _mm_sub_pd(iz1,jz2);
623 dx20 = _mm_sub_pd(ix2,jx0);
624 dy20 = _mm_sub_pd(iy2,jy0);
625 dz20 = _mm_sub_pd(iz2,jz0);
626 dx21 = _mm_sub_pd(ix2,jx1);
627 dy21 = _mm_sub_pd(iy2,jy1);
628 dz21 = _mm_sub_pd(iz2,jz1);
629 dx22 = _mm_sub_pd(ix2,jx2);
630 dy22 = _mm_sub_pd(iy2,jy2);
631 dz22 = _mm_sub_pd(iz2,jz2);
633 /* Calculate squared distance and things based on it */
634 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
635 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
636 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
637 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
638 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
639 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
640 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
641 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
642 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
644 rinv00 = gmx_mm_invsqrt_pd(rsq00);
645 rinv01 = gmx_mm_invsqrt_pd(rsq01);
646 rinv02 = gmx_mm_invsqrt_pd(rsq02);
647 rinv10 = gmx_mm_invsqrt_pd(rsq10);
648 rinv11 = gmx_mm_invsqrt_pd(rsq11);
649 rinv12 = gmx_mm_invsqrt_pd(rsq12);
650 rinv20 = gmx_mm_invsqrt_pd(rsq20);
651 rinv21 = gmx_mm_invsqrt_pd(rsq21);
652 rinv22 = gmx_mm_invsqrt_pd(rsq22);
654 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
655 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
656 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
657 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
658 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
659 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
660 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
661 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
662 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
664 fjx0 = _mm_setzero_pd();
665 fjy0 = _mm_setzero_pd();
666 fjz0 = _mm_setzero_pd();
667 fjx1 = _mm_setzero_pd();
668 fjy1 = _mm_setzero_pd();
669 fjz1 = _mm_setzero_pd();
670 fjx2 = _mm_setzero_pd();
671 fjy2 = _mm_setzero_pd();
672 fjz2 = _mm_setzero_pd();
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 if (gmx_mm_any_lt(rsq00,rcutoff2))
681 /* REACTION-FIELD ELECTROSTATICS */
682 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
683 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
685 /* LENNARD-JONES DISPERSION/REPULSION */
687 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
688 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
689 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
690 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
691 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
692 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
694 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velec = _mm_and_pd(velec,cutoff_mask);
698 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
699 velecsum = _mm_add_pd(velecsum,velec);
700 vvdw = _mm_and_pd(vvdw,cutoff_mask);
701 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
702 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
704 fscal = _mm_add_pd(felec,fvdw);
706 fscal = _mm_and_pd(fscal,cutoff_mask);
708 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
710 /* Update vectorial force */
711 fix0 = _mm_macc_pd(dx00,fscal,fix0);
712 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
713 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
715 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
716 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
717 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 if (gmx_mm_any_lt(rsq01,rcutoff2))
728 /* REACTION-FIELD ELECTROSTATICS */
729 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
730 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
732 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
734 /* Update potential sum for this i atom from the interaction with this j atom. */
735 velec = _mm_and_pd(velec,cutoff_mask);
736 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
737 velecsum = _mm_add_pd(velecsum,velec);
741 fscal = _mm_and_pd(fscal,cutoff_mask);
743 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
745 /* Update vectorial force */
746 fix0 = _mm_macc_pd(dx01,fscal,fix0);
747 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
748 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
750 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
751 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
752 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 if (gmx_mm_any_lt(rsq02,rcutoff2))
763 /* REACTION-FIELD ELECTROSTATICS */
764 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
765 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
767 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm_and_pd(velec,cutoff_mask);
771 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
772 velecsum = _mm_add_pd(velecsum,velec);
776 fscal = _mm_and_pd(fscal,cutoff_mask);
778 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
780 /* Update vectorial force */
781 fix0 = _mm_macc_pd(dx02,fscal,fix0);
782 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
783 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
785 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
786 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
787 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 if (gmx_mm_any_lt(rsq10,rcutoff2))
798 /* REACTION-FIELD ELECTROSTATICS */
799 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
800 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
802 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
804 /* Update potential sum for this i atom from the interaction with this j atom. */
805 velec = _mm_and_pd(velec,cutoff_mask);
806 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
807 velecsum = _mm_add_pd(velecsum,velec);
811 fscal = _mm_and_pd(fscal,cutoff_mask);
813 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
815 /* Update vectorial force */
816 fix1 = _mm_macc_pd(dx10,fscal,fix1);
817 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
818 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
820 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
821 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
822 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
830 if (gmx_mm_any_lt(rsq11,rcutoff2))
833 /* REACTION-FIELD ELECTROSTATICS */
834 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
835 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
837 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_and_pd(velec,cutoff_mask);
841 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
842 velecsum = _mm_add_pd(velecsum,velec);
846 fscal = _mm_and_pd(fscal,cutoff_mask);
848 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
850 /* Update vectorial force */
851 fix1 = _mm_macc_pd(dx11,fscal,fix1);
852 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
853 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
855 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
856 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
857 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 if (gmx_mm_any_lt(rsq12,rcutoff2))
868 /* REACTION-FIELD ELECTROSTATICS */
869 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
870 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
872 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_and_pd(velec,cutoff_mask);
876 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
877 velecsum = _mm_add_pd(velecsum,velec);
881 fscal = _mm_and_pd(fscal,cutoff_mask);
883 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
885 /* Update vectorial force */
886 fix1 = _mm_macc_pd(dx12,fscal,fix1);
887 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
888 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
890 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
891 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
892 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 if (gmx_mm_any_lt(rsq20,rcutoff2))
903 /* REACTION-FIELD ELECTROSTATICS */
904 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
905 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
907 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm_and_pd(velec,cutoff_mask);
911 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
912 velecsum = _mm_add_pd(velecsum,velec);
916 fscal = _mm_and_pd(fscal,cutoff_mask);
918 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
920 /* Update vectorial force */
921 fix2 = _mm_macc_pd(dx20,fscal,fix2);
922 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
923 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
925 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
926 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
927 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 if (gmx_mm_any_lt(rsq21,rcutoff2))
938 /* REACTION-FIELD ELECTROSTATICS */
939 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
940 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
942 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
944 /* Update potential sum for this i atom from the interaction with this j atom. */
945 velec = _mm_and_pd(velec,cutoff_mask);
946 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
947 velecsum = _mm_add_pd(velecsum,velec);
951 fscal = _mm_and_pd(fscal,cutoff_mask);
953 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
955 /* Update vectorial force */
956 fix2 = _mm_macc_pd(dx21,fscal,fix2);
957 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
958 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
960 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
961 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
962 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 if (gmx_mm_any_lt(rsq22,rcutoff2))
973 /* REACTION-FIELD ELECTROSTATICS */
974 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
975 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
977 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
979 /* Update potential sum for this i atom from the interaction with this j atom. */
980 velec = _mm_and_pd(velec,cutoff_mask);
981 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
982 velecsum = _mm_add_pd(velecsum,velec);
986 fscal = _mm_and_pd(fscal,cutoff_mask);
988 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
990 /* Update vectorial force */
991 fix2 = _mm_macc_pd(dx22,fscal,fix2);
992 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
993 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
995 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
996 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
997 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1001 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1003 /* Inner loop uses 369 flops */
1006 /* End of innermost loop */
1008 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1009 f+i_coord_offset,fshift+i_shift_offset);
1012 /* Update potential energies */
1013 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1014 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1016 /* Increment number of inner iterations */
1017 inneriter += j_index_end - j_index_start;
1019 /* Outer loop uses 20 flops */
1022 /* Increment number of outer iterations */
1025 /* Update outer/inner flops */
1027 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1030 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1031 * Electrostatics interaction: ReactionField
1032 * VdW interaction: LennardJones
1033 * Geometry: Water3-Water3
1034 * Calculate force/pot: Force
1037 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1038 (t_nblist * gmx_restrict nlist,
1039 rvec * gmx_restrict xx,
1040 rvec * gmx_restrict ff,
1041 t_forcerec * gmx_restrict fr,
1042 t_mdatoms * gmx_restrict mdatoms,
1043 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1044 t_nrnb * gmx_restrict nrnb)
1046 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1047 * just 0 for non-waters.
1048 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1049 * jnr indices corresponding to data put in the four positions in the SIMD register.
1051 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1052 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1054 int j_coord_offsetA,j_coord_offsetB;
1055 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1056 real rcutoff_scalar;
1057 real *shiftvec,*fshift,*x,*f;
1058 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1060 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1062 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1064 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1065 int vdwjidx0A,vdwjidx0B;
1066 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1067 int vdwjidx1A,vdwjidx1B;
1068 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1069 int vdwjidx2A,vdwjidx2B;
1070 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1071 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1072 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1073 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1074 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1075 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1076 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1077 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1078 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1079 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1080 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1083 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1086 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1087 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1088 __m128d dummy_mask,cutoff_mask;
1089 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1090 __m128d one = _mm_set1_pd(1.0);
1091 __m128d two = _mm_set1_pd(2.0);
1097 jindex = nlist->jindex;
1099 shiftidx = nlist->shift;
1101 shiftvec = fr->shift_vec[0];
1102 fshift = fr->fshift[0];
1103 facel = _mm_set1_pd(fr->epsfac);
1104 charge = mdatoms->chargeA;
1105 krf = _mm_set1_pd(fr->ic->k_rf);
1106 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1107 crf = _mm_set1_pd(fr->ic->c_rf);
1108 nvdwtype = fr->ntype;
1109 vdwparam = fr->nbfp;
1110 vdwtype = mdatoms->typeA;
1112 /* Setup water-specific parameters */
1113 inr = nlist->iinr[0];
1114 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1115 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1116 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1117 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1119 jq0 = _mm_set1_pd(charge[inr+0]);
1120 jq1 = _mm_set1_pd(charge[inr+1]);
1121 jq2 = _mm_set1_pd(charge[inr+2]);
1122 vdwjidx0A = 2*vdwtype[inr+0];
1123 qq00 = _mm_mul_pd(iq0,jq0);
1124 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1125 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1126 qq01 = _mm_mul_pd(iq0,jq1);
1127 qq02 = _mm_mul_pd(iq0,jq2);
1128 qq10 = _mm_mul_pd(iq1,jq0);
1129 qq11 = _mm_mul_pd(iq1,jq1);
1130 qq12 = _mm_mul_pd(iq1,jq2);
1131 qq20 = _mm_mul_pd(iq2,jq0);
1132 qq21 = _mm_mul_pd(iq2,jq1);
1133 qq22 = _mm_mul_pd(iq2,jq2);
1135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1136 rcutoff_scalar = fr->rcoulomb;
1137 rcutoff = _mm_set1_pd(rcutoff_scalar);
1138 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1140 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1141 rvdw = _mm_set1_pd(fr->rvdw);
1143 /* Avoid stupid compiler warnings */
1145 j_coord_offsetA = 0;
1146 j_coord_offsetB = 0;
1151 /* Start outer loop over neighborlists */
1152 for(iidx=0; iidx<nri; iidx++)
1154 /* Load shift vector for this list */
1155 i_shift_offset = DIM*shiftidx[iidx];
1157 /* Load limits for loop over neighbors */
1158 j_index_start = jindex[iidx];
1159 j_index_end = jindex[iidx+1];
1161 /* Get outer coordinate index */
1163 i_coord_offset = DIM*inr;
1165 /* Load i particle coords and add shift vector */
1166 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1169 fix0 = _mm_setzero_pd();
1170 fiy0 = _mm_setzero_pd();
1171 fiz0 = _mm_setzero_pd();
1172 fix1 = _mm_setzero_pd();
1173 fiy1 = _mm_setzero_pd();
1174 fiz1 = _mm_setzero_pd();
1175 fix2 = _mm_setzero_pd();
1176 fiy2 = _mm_setzero_pd();
1177 fiz2 = _mm_setzero_pd();
1179 /* Start inner kernel loop */
1180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1183 /* Get j neighbor index, and coordinate index */
1185 jnrB = jjnr[jidx+1];
1186 j_coord_offsetA = DIM*jnrA;
1187 j_coord_offsetB = DIM*jnrB;
1189 /* load j atom coordinates */
1190 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1191 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1193 /* Calculate displacement vector */
1194 dx00 = _mm_sub_pd(ix0,jx0);
1195 dy00 = _mm_sub_pd(iy0,jy0);
1196 dz00 = _mm_sub_pd(iz0,jz0);
1197 dx01 = _mm_sub_pd(ix0,jx1);
1198 dy01 = _mm_sub_pd(iy0,jy1);
1199 dz01 = _mm_sub_pd(iz0,jz1);
1200 dx02 = _mm_sub_pd(ix0,jx2);
1201 dy02 = _mm_sub_pd(iy0,jy2);
1202 dz02 = _mm_sub_pd(iz0,jz2);
1203 dx10 = _mm_sub_pd(ix1,jx0);
1204 dy10 = _mm_sub_pd(iy1,jy0);
1205 dz10 = _mm_sub_pd(iz1,jz0);
1206 dx11 = _mm_sub_pd(ix1,jx1);
1207 dy11 = _mm_sub_pd(iy1,jy1);
1208 dz11 = _mm_sub_pd(iz1,jz1);
1209 dx12 = _mm_sub_pd(ix1,jx2);
1210 dy12 = _mm_sub_pd(iy1,jy2);
1211 dz12 = _mm_sub_pd(iz1,jz2);
1212 dx20 = _mm_sub_pd(ix2,jx0);
1213 dy20 = _mm_sub_pd(iy2,jy0);
1214 dz20 = _mm_sub_pd(iz2,jz0);
1215 dx21 = _mm_sub_pd(ix2,jx1);
1216 dy21 = _mm_sub_pd(iy2,jy1);
1217 dz21 = _mm_sub_pd(iz2,jz1);
1218 dx22 = _mm_sub_pd(ix2,jx2);
1219 dy22 = _mm_sub_pd(iy2,jy2);
1220 dz22 = _mm_sub_pd(iz2,jz2);
1222 /* Calculate squared distance and things based on it */
1223 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1224 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1225 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1226 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1227 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1228 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1229 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1230 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1231 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1233 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1234 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1235 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1236 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1237 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1238 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1239 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1240 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1241 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1243 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1244 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1245 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1246 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1247 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1248 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1249 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1250 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1251 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1253 fjx0 = _mm_setzero_pd();
1254 fjy0 = _mm_setzero_pd();
1255 fjz0 = _mm_setzero_pd();
1256 fjx1 = _mm_setzero_pd();
1257 fjy1 = _mm_setzero_pd();
1258 fjz1 = _mm_setzero_pd();
1259 fjx2 = _mm_setzero_pd();
1260 fjy2 = _mm_setzero_pd();
1261 fjz2 = _mm_setzero_pd();
1263 /**************************
1264 * CALCULATE INTERACTIONS *
1265 **************************/
1267 if (gmx_mm_any_lt(rsq00,rcutoff2))
1270 /* REACTION-FIELD ELECTROSTATICS */
1271 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1273 /* LENNARD-JONES DISPERSION/REPULSION */
1275 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1276 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1278 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1280 fscal = _mm_add_pd(felec,fvdw);
1282 fscal = _mm_and_pd(fscal,cutoff_mask);
1284 /* Update vectorial force */
1285 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1286 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1287 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1289 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1290 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1291 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1295 /**************************
1296 * CALCULATE INTERACTIONS *
1297 **************************/
1299 if (gmx_mm_any_lt(rsq01,rcutoff2))
1302 /* REACTION-FIELD ELECTROSTATICS */
1303 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1305 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1309 fscal = _mm_and_pd(fscal,cutoff_mask);
1311 /* Update vectorial force */
1312 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1313 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1314 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1316 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1317 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1318 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1322 /**************************
1323 * CALCULATE INTERACTIONS *
1324 **************************/
1326 if (gmx_mm_any_lt(rsq02,rcutoff2))
1329 /* REACTION-FIELD ELECTROSTATICS */
1330 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1332 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1336 fscal = _mm_and_pd(fscal,cutoff_mask);
1338 /* Update vectorial force */
1339 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1340 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1341 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1343 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1344 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1345 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 if (gmx_mm_any_lt(rsq10,rcutoff2))
1356 /* REACTION-FIELD ELECTROSTATICS */
1357 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1359 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1363 fscal = _mm_and_pd(fscal,cutoff_mask);
1365 /* Update vectorial force */
1366 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1367 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1368 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1370 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1371 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1372 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1376 /**************************
1377 * CALCULATE INTERACTIONS *
1378 **************************/
1380 if (gmx_mm_any_lt(rsq11,rcutoff2))
1383 /* REACTION-FIELD ELECTROSTATICS */
1384 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1386 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1390 fscal = _mm_and_pd(fscal,cutoff_mask);
1392 /* Update vectorial force */
1393 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1394 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1395 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1397 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1398 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1399 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 if (gmx_mm_any_lt(rsq12,rcutoff2))
1410 /* REACTION-FIELD ELECTROSTATICS */
1411 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1413 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1417 fscal = _mm_and_pd(fscal,cutoff_mask);
1419 /* Update vectorial force */
1420 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1421 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1422 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1424 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1425 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1426 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1434 if (gmx_mm_any_lt(rsq20,rcutoff2))
1437 /* REACTION-FIELD ELECTROSTATICS */
1438 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1440 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1444 fscal = _mm_and_pd(fscal,cutoff_mask);
1446 /* Update vectorial force */
1447 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1448 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1449 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1451 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1452 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1453 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1457 /**************************
1458 * CALCULATE INTERACTIONS *
1459 **************************/
1461 if (gmx_mm_any_lt(rsq21,rcutoff2))
1464 /* REACTION-FIELD ELECTROSTATICS */
1465 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1467 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1471 fscal = _mm_and_pd(fscal,cutoff_mask);
1473 /* Update vectorial force */
1474 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1475 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1476 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1478 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1479 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1480 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1484 /**************************
1485 * CALCULATE INTERACTIONS *
1486 **************************/
1488 if (gmx_mm_any_lt(rsq22,rcutoff2))
1491 /* REACTION-FIELD ELECTROSTATICS */
1492 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1494 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1498 fscal = _mm_and_pd(fscal,cutoff_mask);
1500 /* Update vectorial force */
1501 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1502 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1503 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1505 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1506 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1507 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1511 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1513 /* Inner loop uses 304 flops */
1516 if(jidx<j_index_end)
1520 j_coord_offsetA = DIM*jnrA;
1522 /* load j atom coordinates */
1523 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1524 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1526 /* Calculate displacement vector */
1527 dx00 = _mm_sub_pd(ix0,jx0);
1528 dy00 = _mm_sub_pd(iy0,jy0);
1529 dz00 = _mm_sub_pd(iz0,jz0);
1530 dx01 = _mm_sub_pd(ix0,jx1);
1531 dy01 = _mm_sub_pd(iy0,jy1);
1532 dz01 = _mm_sub_pd(iz0,jz1);
1533 dx02 = _mm_sub_pd(ix0,jx2);
1534 dy02 = _mm_sub_pd(iy0,jy2);
1535 dz02 = _mm_sub_pd(iz0,jz2);
1536 dx10 = _mm_sub_pd(ix1,jx0);
1537 dy10 = _mm_sub_pd(iy1,jy0);
1538 dz10 = _mm_sub_pd(iz1,jz0);
1539 dx11 = _mm_sub_pd(ix1,jx1);
1540 dy11 = _mm_sub_pd(iy1,jy1);
1541 dz11 = _mm_sub_pd(iz1,jz1);
1542 dx12 = _mm_sub_pd(ix1,jx2);
1543 dy12 = _mm_sub_pd(iy1,jy2);
1544 dz12 = _mm_sub_pd(iz1,jz2);
1545 dx20 = _mm_sub_pd(ix2,jx0);
1546 dy20 = _mm_sub_pd(iy2,jy0);
1547 dz20 = _mm_sub_pd(iz2,jz0);
1548 dx21 = _mm_sub_pd(ix2,jx1);
1549 dy21 = _mm_sub_pd(iy2,jy1);
1550 dz21 = _mm_sub_pd(iz2,jz1);
1551 dx22 = _mm_sub_pd(ix2,jx2);
1552 dy22 = _mm_sub_pd(iy2,jy2);
1553 dz22 = _mm_sub_pd(iz2,jz2);
1555 /* Calculate squared distance and things based on it */
1556 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1557 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1558 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1559 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1560 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1561 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1562 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1563 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1564 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1566 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1567 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1568 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1569 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1570 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1571 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1572 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1573 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1574 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1576 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1577 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1578 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1579 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1580 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1581 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1582 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1583 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1584 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1586 fjx0 = _mm_setzero_pd();
1587 fjy0 = _mm_setzero_pd();
1588 fjz0 = _mm_setzero_pd();
1589 fjx1 = _mm_setzero_pd();
1590 fjy1 = _mm_setzero_pd();
1591 fjz1 = _mm_setzero_pd();
1592 fjx2 = _mm_setzero_pd();
1593 fjy2 = _mm_setzero_pd();
1594 fjz2 = _mm_setzero_pd();
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 if (gmx_mm_any_lt(rsq00,rcutoff2))
1603 /* REACTION-FIELD ELECTROSTATICS */
1604 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1606 /* LENNARD-JONES DISPERSION/REPULSION */
1608 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1609 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1611 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1613 fscal = _mm_add_pd(felec,fvdw);
1615 fscal = _mm_and_pd(fscal,cutoff_mask);
1617 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1619 /* Update vectorial force */
1620 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1621 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1622 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1624 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1625 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1626 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1630 /**************************
1631 * CALCULATE INTERACTIONS *
1632 **************************/
1634 if (gmx_mm_any_lt(rsq01,rcutoff2))
1637 /* REACTION-FIELD ELECTROSTATICS */
1638 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1640 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1644 fscal = _mm_and_pd(fscal,cutoff_mask);
1646 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1648 /* Update vectorial force */
1649 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1650 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1651 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1653 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1654 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1655 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1659 /**************************
1660 * CALCULATE INTERACTIONS *
1661 **************************/
1663 if (gmx_mm_any_lt(rsq02,rcutoff2))
1666 /* REACTION-FIELD ELECTROSTATICS */
1667 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1669 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1673 fscal = _mm_and_pd(fscal,cutoff_mask);
1675 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1677 /* Update vectorial force */
1678 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1679 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1680 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1682 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1683 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1684 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1692 if (gmx_mm_any_lt(rsq10,rcutoff2))
1695 /* REACTION-FIELD ELECTROSTATICS */
1696 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1698 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1702 fscal = _mm_and_pd(fscal,cutoff_mask);
1704 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1706 /* Update vectorial force */
1707 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1708 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1709 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1711 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1712 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1713 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1717 /**************************
1718 * CALCULATE INTERACTIONS *
1719 **************************/
1721 if (gmx_mm_any_lt(rsq11,rcutoff2))
1724 /* REACTION-FIELD ELECTROSTATICS */
1725 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1727 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1731 fscal = _mm_and_pd(fscal,cutoff_mask);
1733 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1735 /* Update vectorial force */
1736 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1737 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1738 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1740 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1741 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1742 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1746 /**************************
1747 * CALCULATE INTERACTIONS *
1748 **************************/
1750 if (gmx_mm_any_lt(rsq12,rcutoff2))
1753 /* REACTION-FIELD ELECTROSTATICS */
1754 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1756 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1760 fscal = _mm_and_pd(fscal,cutoff_mask);
1762 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1764 /* Update vectorial force */
1765 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1766 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1767 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1769 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1770 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1771 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1775 /**************************
1776 * CALCULATE INTERACTIONS *
1777 **************************/
1779 if (gmx_mm_any_lt(rsq20,rcutoff2))
1782 /* REACTION-FIELD ELECTROSTATICS */
1783 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1785 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1789 fscal = _mm_and_pd(fscal,cutoff_mask);
1791 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1793 /* Update vectorial force */
1794 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1795 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1796 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1798 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1799 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1800 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 if (gmx_mm_any_lt(rsq21,rcutoff2))
1811 /* REACTION-FIELD ELECTROSTATICS */
1812 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1814 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1818 fscal = _mm_and_pd(fscal,cutoff_mask);
1820 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1822 /* Update vectorial force */
1823 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1824 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1825 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1827 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1828 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1829 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1833 /**************************
1834 * CALCULATE INTERACTIONS *
1835 **************************/
1837 if (gmx_mm_any_lt(rsq22,rcutoff2))
1840 /* REACTION-FIELD ELECTROSTATICS */
1841 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1843 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1847 fscal = _mm_and_pd(fscal,cutoff_mask);
1849 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1851 /* Update vectorial force */
1852 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1853 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1854 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1856 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1857 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1858 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1862 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1864 /* Inner loop uses 304 flops */
1867 /* End of innermost loop */
1869 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1870 f+i_coord_offset,fshift+i_shift_offset);
1872 /* Increment number of inner iterations */
1873 inneriter += j_index_end - j_index_start;
1875 /* Outer loop uses 18 flops */
1878 /* Increment number of outer iterations */
1881 /* Update outer/inner flops */
1883 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);