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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_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_sse4_1_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_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
299 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_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_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
307 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),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 /* Calculate temporary vectorial force */
323 tx = _mm_mul_pd(fscal,dx00);
324 ty = _mm_mul_pd(fscal,dy00);
325 tz = _mm_mul_pd(fscal,dz00);
327 /* Update vectorial force */
328 fix0 = _mm_add_pd(fix0,tx);
329 fiy0 = _mm_add_pd(fiy0,ty);
330 fiz0 = _mm_add_pd(fiz0,tz);
332 fjx0 = _mm_add_pd(fjx0,tx);
333 fjy0 = _mm_add_pd(fjy0,ty);
334 fjz0 = _mm_add_pd(fjz0,tz);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 if (gmx_mm_any_lt(rsq01,rcutoff2))
345 /* REACTION-FIELD ELECTROSTATICS */
346 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
347 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
349 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm_and_pd(velec,cutoff_mask);
353 velecsum = _mm_add_pd(velecsum,velec);
357 fscal = _mm_and_pd(fscal,cutoff_mask);
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx01);
361 ty = _mm_mul_pd(fscal,dy01);
362 tz = _mm_mul_pd(fscal,dz01);
364 /* Update vectorial force */
365 fix0 = _mm_add_pd(fix0,tx);
366 fiy0 = _mm_add_pd(fiy0,ty);
367 fiz0 = _mm_add_pd(fiz0,tz);
369 fjx1 = _mm_add_pd(fjx1,tx);
370 fjy1 = _mm_add_pd(fjy1,ty);
371 fjz1 = _mm_add_pd(fjz1,tz);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_mm_any_lt(rsq02,rcutoff2))
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
384 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
386 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velec = _mm_and_pd(velec,cutoff_mask);
390 velecsum = _mm_add_pd(velecsum,velec);
394 fscal = _mm_and_pd(fscal,cutoff_mask);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_pd(fscal,dx02);
398 ty = _mm_mul_pd(fscal,dy02);
399 tz = _mm_mul_pd(fscal,dz02);
401 /* Update vectorial force */
402 fix0 = _mm_add_pd(fix0,tx);
403 fiy0 = _mm_add_pd(fiy0,ty);
404 fiz0 = _mm_add_pd(fiz0,tz);
406 fjx2 = _mm_add_pd(fjx2,tx);
407 fjy2 = _mm_add_pd(fjy2,ty);
408 fjz2 = _mm_add_pd(fjz2,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 if (gmx_mm_any_lt(rsq10,rcutoff2))
419 /* REACTION-FIELD ELECTROSTATICS */
420 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
421 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
423 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velec = _mm_and_pd(velec,cutoff_mask);
427 velecsum = _mm_add_pd(velecsum,velec);
431 fscal = _mm_and_pd(fscal,cutoff_mask);
433 /* Calculate temporary vectorial force */
434 tx = _mm_mul_pd(fscal,dx10);
435 ty = _mm_mul_pd(fscal,dy10);
436 tz = _mm_mul_pd(fscal,dz10);
438 /* Update vectorial force */
439 fix1 = _mm_add_pd(fix1,tx);
440 fiy1 = _mm_add_pd(fiy1,ty);
441 fiz1 = _mm_add_pd(fiz1,tz);
443 fjx0 = _mm_add_pd(fjx0,tx);
444 fjy0 = _mm_add_pd(fjy0,ty);
445 fjz0 = _mm_add_pd(fjz0,tz);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 if (gmx_mm_any_lt(rsq11,rcutoff2))
456 /* REACTION-FIELD ELECTROSTATICS */
457 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
458 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
460 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velec = _mm_and_pd(velec,cutoff_mask);
464 velecsum = _mm_add_pd(velecsum,velec);
468 fscal = _mm_and_pd(fscal,cutoff_mask);
470 /* Calculate temporary vectorial force */
471 tx = _mm_mul_pd(fscal,dx11);
472 ty = _mm_mul_pd(fscal,dy11);
473 tz = _mm_mul_pd(fscal,dz11);
475 /* Update vectorial force */
476 fix1 = _mm_add_pd(fix1,tx);
477 fiy1 = _mm_add_pd(fiy1,ty);
478 fiz1 = _mm_add_pd(fiz1,tz);
480 fjx1 = _mm_add_pd(fjx1,tx);
481 fjy1 = _mm_add_pd(fjy1,ty);
482 fjz1 = _mm_add_pd(fjz1,tz);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 if (gmx_mm_any_lt(rsq12,rcutoff2))
493 /* REACTION-FIELD ELECTROSTATICS */
494 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
495 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
497 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velec = _mm_and_pd(velec,cutoff_mask);
501 velecsum = _mm_add_pd(velecsum,velec);
505 fscal = _mm_and_pd(fscal,cutoff_mask);
507 /* Calculate temporary vectorial force */
508 tx = _mm_mul_pd(fscal,dx12);
509 ty = _mm_mul_pd(fscal,dy12);
510 tz = _mm_mul_pd(fscal,dz12);
512 /* Update vectorial force */
513 fix1 = _mm_add_pd(fix1,tx);
514 fiy1 = _mm_add_pd(fiy1,ty);
515 fiz1 = _mm_add_pd(fiz1,tz);
517 fjx2 = _mm_add_pd(fjx2,tx);
518 fjy2 = _mm_add_pd(fjy2,ty);
519 fjz2 = _mm_add_pd(fjz2,tz);
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 if (gmx_mm_any_lt(rsq20,rcutoff2))
530 /* REACTION-FIELD ELECTROSTATICS */
531 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
532 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
534 cutoff_mask = _mm_cmplt_pd(rsq20,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 /* Calculate temporary vectorial force */
545 tx = _mm_mul_pd(fscal,dx20);
546 ty = _mm_mul_pd(fscal,dy20);
547 tz = _mm_mul_pd(fscal,dz20);
549 /* Update vectorial force */
550 fix2 = _mm_add_pd(fix2,tx);
551 fiy2 = _mm_add_pd(fiy2,ty);
552 fiz2 = _mm_add_pd(fiz2,tz);
554 fjx0 = _mm_add_pd(fjx0,tx);
555 fjy0 = _mm_add_pd(fjy0,ty);
556 fjz0 = _mm_add_pd(fjz0,tz);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 if (gmx_mm_any_lt(rsq21,rcutoff2))
567 /* REACTION-FIELD ELECTROSTATICS */
568 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
569 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
571 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 velec = _mm_and_pd(velec,cutoff_mask);
575 velecsum = _mm_add_pd(velecsum,velec);
579 fscal = _mm_and_pd(fscal,cutoff_mask);
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_pd(fscal,dx21);
583 ty = _mm_mul_pd(fscal,dy21);
584 tz = _mm_mul_pd(fscal,dz21);
586 /* Update vectorial force */
587 fix2 = _mm_add_pd(fix2,tx);
588 fiy2 = _mm_add_pd(fiy2,ty);
589 fiz2 = _mm_add_pd(fiz2,tz);
591 fjx1 = _mm_add_pd(fjx1,tx);
592 fjy1 = _mm_add_pd(fjy1,ty);
593 fjz1 = _mm_add_pd(fjz1,tz);
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
601 if (gmx_mm_any_lt(rsq22,rcutoff2))
604 /* REACTION-FIELD ELECTROSTATICS */
605 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
606 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
608 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velec = _mm_and_pd(velec,cutoff_mask);
612 velecsum = _mm_add_pd(velecsum,velec);
616 fscal = _mm_and_pd(fscal,cutoff_mask);
618 /* Calculate temporary vectorial force */
619 tx = _mm_mul_pd(fscal,dx22);
620 ty = _mm_mul_pd(fscal,dy22);
621 tz = _mm_mul_pd(fscal,dz22);
623 /* Update vectorial force */
624 fix2 = _mm_add_pd(fix2,tx);
625 fiy2 = _mm_add_pd(fiy2,ty);
626 fiz2 = _mm_add_pd(fiz2,tz);
628 fjx2 = _mm_add_pd(fjx2,tx);
629 fjy2 = _mm_add_pd(fjy2,ty);
630 fjz2 = _mm_add_pd(fjz2,tz);
634 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
636 /* Inner loop uses 342 flops */
643 j_coord_offsetA = DIM*jnrA;
645 /* load j atom coordinates */
646 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
647 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
649 /* Calculate displacement vector */
650 dx00 = _mm_sub_pd(ix0,jx0);
651 dy00 = _mm_sub_pd(iy0,jy0);
652 dz00 = _mm_sub_pd(iz0,jz0);
653 dx01 = _mm_sub_pd(ix0,jx1);
654 dy01 = _mm_sub_pd(iy0,jy1);
655 dz01 = _mm_sub_pd(iz0,jz1);
656 dx02 = _mm_sub_pd(ix0,jx2);
657 dy02 = _mm_sub_pd(iy0,jy2);
658 dz02 = _mm_sub_pd(iz0,jz2);
659 dx10 = _mm_sub_pd(ix1,jx0);
660 dy10 = _mm_sub_pd(iy1,jy0);
661 dz10 = _mm_sub_pd(iz1,jz0);
662 dx11 = _mm_sub_pd(ix1,jx1);
663 dy11 = _mm_sub_pd(iy1,jy1);
664 dz11 = _mm_sub_pd(iz1,jz1);
665 dx12 = _mm_sub_pd(ix1,jx2);
666 dy12 = _mm_sub_pd(iy1,jy2);
667 dz12 = _mm_sub_pd(iz1,jz2);
668 dx20 = _mm_sub_pd(ix2,jx0);
669 dy20 = _mm_sub_pd(iy2,jy0);
670 dz20 = _mm_sub_pd(iz2,jz0);
671 dx21 = _mm_sub_pd(ix2,jx1);
672 dy21 = _mm_sub_pd(iy2,jy1);
673 dz21 = _mm_sub_pd(iz2,jz1);
674 dx22 = _mm_sub_pd(ix2,jx2);
675 dy22 = _mm_sub_pd(iy2,jy2);
676 dz22 = _mm_sub_pd(iz2,jz2);
678 /* Calculate squared distance and things based on it */
679 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
680 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
681 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
682 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
683 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
684 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
685 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
686 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
687 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
689 rinv00 = gmx_mm_invsqrt_pd(rsq00);
690 rinv01 = gmx_mm_invsqrt_pd(rsq01);
691 rinv02 = gmx_mm_invsqrt_pd(rsq02);
692 rinv10 = gmx_mm_invsqrt_pd(rsq10);
693 rinv11 = gmx_mm_invsqrt_pd(rsq11);
694 rinv12 = gmx_mm_invsqrt_pd(rsq12);
695 rinv20 = gmx_mm_invsqrt_pd(rsq20);
696 rinv21 = gmx_mm_invsqrt_pd(rsq21);
697 rinv22 = gmx_mm_invsqrt_pd(rsq22);
699 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
700 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
701 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
702 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
703 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
704 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
705 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
706 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
707 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
709 fjx0 = _mm_setzero_pd();
710 fjy0 = _mm_setzero_pd();
711 fjz0 = _mm_setzero_pd();
712 fjx1 = _mm_setzero_pd();
713 fjy1 = _mm_setzero_pd();
714 fjz1 = _mm_setzero_pd();
715 fjx2 = _mm_setzero_pd();
716 fjy2 = _mm_setzero_pd();
717 fjz2 = _mm_setzero_pd();
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 if (gmx_mm_any_lt(rsq00,rcutoff2))
726 /* REACTION-FIELD ELECTROSTATICS */
727 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
728 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
730 /* LENNARD-JONES DISPERSION/REPULSION */
732 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
733 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
734 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
735 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
736 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
737 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
739 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm_and_pd(velec,cutoff_mask);
743 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
744 velecsum = _mm_add_pd(velecsum,velec);
745 vvdw = _mm_and_pd(vvdw,cutoff_mask);
746 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
747 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
749 fscal = _mm_add_pd(felec,fvdw);
751 fscal = _mm_and_pd(fscal,cutoff_mask);
753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
755 /* Calculate temporary vectorial force */
756 tx = _mm_mul_pd(fscal,dx00);
757 ty = _mm_mul_pd(fscal,dy00);
758 tz = _mm_mul_pd(fscal,dz00);
760 /* Update vectorial force */
761 fix0 = _mm_add_pd(fix0,tx);
762 fiy0 = _mm_add_pd(fiy0,ty);
763 fiz0 = _mm_add_pd(fiz0,tz);
765 fjx0 = _mm_add_pd(fjx0,tx);
766 fjy0 = _mm_add_pd(fjy0,ty);
767 fjz0 = _mm_add_pd(fjz0,tz);
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 if (gmx_mm_any_lt(rsq01,rcutoff2))
778 /* REACTION-FIELD ELECTROSTATICS */
779 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
780 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
782 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
784 /* Update potential sum for this i atom from the interaction with this j atom. */
785 velec = _mm_and_pd(velec,cutoff_mask);
786 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
787 velecsum = _mm_add_pd(velecsum,velec);
791 fscal = _mm_and_pd(fscal,cutoff_mask);
793 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
795 /* Calculate temporary vectorial force */
796 tx = _mm_mul_pd(fscal,dx01);
797 ty = _mm_mul_pd(fscal,dy01);
798 tz = _mm_mul_pd(fscal,dz01);
800 /* Update vectorial force */
801 fix0 = _mm_add_pd(fix0,tx);
802 fiy0 = _mm_add_pd(fiy0,ty);
803 fiz0 = _mm_add_pd(fiz0,tz);
805 fjx1 = _mm_add_pd(fjx1,tx);
806 fjy1 = _mm_add_pd(fjy1,ty);
807 fjz1 = _mm_add_pd(fjz1,tz);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 if (gmx_mm_any_lt(rsq02,rcutoff2))
818 /* REACTION-FIELD ELECTROSTATICS */
819 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
820 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
822 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
824 /* Update potential sum for this i atom from the interaction with this j atom. */
825 velec = _mm_and_pd(velec,cutoff_mask);
826 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
827 velecsum = _mm_add_pd(velecsum,velec);
831 fscal = _mm_and_pd(fscal,cutoff_mask);
833 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
835 /* Calculate temporary vectorial force */
836 tx = _mm_mul_pd(fscal,dx02);
837 ty = _mm_mul_pd(fscal,dy02);
838 tz = _mm_mul_pd(fscal,dz02);
840 /* Update vectorial force */
841 fix0 = _mm_add_pd(fix0,tx);
842 fiy0 = _mm_add_pd(fiy0,ty);
843 fiz0 = _mm_add_pd(fiz0,tz);
845 fjx2 = _mm_add_pd(fjx2,tx);
846 fjy2 = _mm_add_pd(fjy2,ty);
847 fjz2 = _mm_add_pd(fjz2,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 if (gmx_mm_any_lt(rsq10,rcutoff2))
858 /* REACTION-FIELD ELECTROSTATICS */
859 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
860 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
862 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 velec = _mm_and_pd(velec,cutoff_mask);
866 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
867 velecsum = _mm_add_pd(velecsum,velec);
871 fscal = _mm_and_pd(fscal,cutoff_mask);
873 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
875 /* Calculate temporary vectorial force */
876 tx = _mm_mul_pd(fscal,dx10);
877 ty = _mm_mul_pd(fscal,dy10);
878 tz = _mm_mul_pd(fscal,dz10);
880 /* Update vectorial force */
881 fix1 = _mm_add_pd(fix1,tx);
882 fiy1 = _mm_add_pd(fiy1,ty);
883 fiz1 = _mm_add_pd(fiz1,tz);
885 fjx0 = _mm_add_pd(fjx0,tx);
886 fjy0 = _mm_add_pd(fjy0,ty);
887 fjz0 = _mm_add_pd(fjz0,tz);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 if (gmx_mm_any_lt(rsq11,rcutoff2))
898 /* REACTION-FIELD ELECTROSTATICS */
899 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
900 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
902 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_and_pd(velec,cutoff_mask);
906 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
907 velecsum = _mm_add_pd(velecsum,velec);
911 fscal = _mm_and_pd(fscal,cutoff_mask);
913 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
915 /* Calculate temporary vectorial force */
916 tx = _mm_mul_pd(fscal,dx11);
917 ty = _mm_mul_pd(fscal,dy11);
918 tz = _mm_mul_pd(fscal,dz11);
920 /* Update vectorial force */
921 fix1 = _mm_add_pd(fix1,tx);
922 fiy1 = _mm_add_pd(fiy1,ty);
923 fiz1 = _mm_add_pd(fiz1,tz);
925 fjx1 = _mm_add_pd(fjx1,tx);
926 fjy1 = _mm_add_pd(fjy1,ty);
927 fjz1 = _mm_add_pd(fjz1,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 if (gmx_mm_any_lt(rsq12,rcutoff2))
938 /* REACTION-FIELD ELECTROSTATICS */
939 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
940 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
942 cutoff_mask = _mm_cmplt_pd(rsq12,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 /* Calculate temporary vectorial force */
956 tx = _mm_mul_pd(fscal,dx12);
957 ty = _mm_mul_pd(fscal,dy12);
958 tz = _mm_mul_pd(fscal,dz12);
960 /* Update vectorial force */
961 fix1 = _mm_add_pd(fix1,tx);
962 fiy1 = _mm_add_pd(fiy1,ty);
963 fiz1 = _mm_add_pd(fiz1,tz);
965 fjx2 = _mm_add_pd(fjx2,tx);
966 fjy2 = _mm_add_pd(fjy2,ty);
967 fjz2 = _mm_add_pd(fjz2,tz);
971 /**************************
972 * CALCULATE INTERACTIONS *
973 **************************/
975 if (gmx_mm_any_lt(rsq20,rcutoff2))
978 /* REACTION-FIELD ELECTROSTATICS */
979 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
980 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
982 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
984 /* Update potential sum for this i atom from the interaction with this j atom. */
985 velec = _mm_and_pd(velec,cutoff_mask);
986 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
987 velecsum = _mm_add_pd(velecsum,velec);
991 fscal = _mm_and_pd(fscal,cutoff_mask);
993 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_pd(fscal,dx20);
997 ty = _mm_mul_pd(fscal,dy20);
998 tz = _mm_mul_pd(fscal,dz20);
1000 /* Update vectorial force */
1001 fix2 = _mm_add_pd(fix2,tx);
1002 fiy2 = _mm_add_pd(fiy2,ty);
1003 fiz2 = _mm_add_pd(fiz2,tz);
1005 fjx0 = _mm_add_pd(fjx0,tx);
1006 fjy0 = _mm_add_pd(fjy0,ty);
1007 fjz0 = _mm_add_pd(fjz0,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm_any_lt(rsq21,rcutoff2))
1018 /* REACTION-FIELD ELECTROSTATICS */
1019 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1020 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1022 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1024 /* Update potential sum for this i atom from the interaction with this j atom. */
1025 velec = _mm_and_pd(velec,cutoff_mask);
1026 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1027 velecsum = _mm_add_pd(velecsum,velec);
1031 fscal = _mm_and_pd(fscal,cutoff_mask);
1033 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1035 /* Calculate temporary vectorial force */
1036 tx = _mm_mul_pd(fscal,dx21);
1037 ty = _mm_mul_pd(fscal,dy21);
1038 tz = _mm_mul_pd(fscal,dz21);
1040 /* Update vectorial force */
1041 fix2 = _mm_add_pd(fix2,tx);
1042 fiy2 = _mm_add_pd(fiy2,ty);
1043 fiz2 = _mm_add_pd(fiz2,tz);
1045 fjx1 = _mm_add_pd(fjx1,tx);
1046 fjy1 = _mm_add_pd(fjy1,ty);
1047 fjz1 = _mm_add_pd(fjz1,tz);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 if (gmx_mm_any_lt(rsq22,rcutoff2))
1058 /* REACTION-FIELD ELECTROSTATICS */
1059 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1060 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1062 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1064 /* Update potential sum for this i atom from the interaction with this j atom. */
1065 velec = _mm_and_pd(velec,cutoff_mask);
1066 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1067 velecsum = _mm_add_pd(velecsum,velec);
1071 fscal = _mm_and_pd(fscal,cutoff_mask);
1073 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1075 /* Calculate temporary vectorial force */
1076 tx = _mm_mul_pd(fscal,dx22);
1077 ty = _mm_mul_pd(fscal,dy22);
1078 tz = _mm_mul_pd(fscal,dz22);
1080 /* Update vectorial force */
1081 fix2 = _mm_add_pd(fix2,tx);
1082 fiy2 = _mm_add_pd(fiy2,ty);
1083 fiz2 = _mm_add_pd(fiz2,tz);
1085 fjx2 = _mm_add_pd(fjx2,tx);
1086 fjy2 = _mm_add_pd(fjy2,ty);
1087 fjz2 = _mm_add_pd(fjz2,tz);
1091 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1093 /* Inner loop uses 342 flops */
1096 /* End of innermost loop */
1098 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1099 f+i_coord_offset,fshift+i_shift_offset);
1102 /* Update potential energies */
1103 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1104 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1106 /* Increment number of inner iterations */
1107 inneriter += j_index_end - j_index_start;
1109 /* Outer loop uses 20 flops */
1112 /* Increment number of outer iterations */
1115 /* Update outer/inner flops */
1117 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1120 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_double
1121 * Electrostatics interaction: ReactionField
1122 * VdW interaction: LennardJones
1123 * Geometry: Water3-Water3
1124 * Calculate force/pot: Force
1127 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_double
1128 (t_nblist * gmx_restrict nlist,
1129 rvec * gmx_restrict xx,
1130 rvec * gmx_restrict ff,
1131 t_forcerec * gmx_restrict fr,
1132 t_mdatoms * gmx_restrict mdatoms,
1133 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1134 t_nrnb * gmx_restrict nrnb)
1136 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1137 * just 0 for non-waters.
1138 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1139 * jnr indices corresponding to data put in the four positions in the SIMD register.
1141 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1142 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1144 int j_coord_offsetA,j_coord_offsetB;
1145 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1146 real rcutoff_scalar;
1147 real *shiftvec,*fshift,*x,*f;
1148 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1150 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1152 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1154 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1155 int vdwjidx0A,vdwjidx0B;
1156 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1157 int vdwjidx1A,vdwjidx1B;
1158 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1159 int vdwjidx2A,vdwjidx2B;
1160 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1161 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1162 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1163 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1164 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1165 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1166 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1167 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1168 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1169 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1170 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1173 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1176 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1177 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1178 __m128d dummy_mask,cutoff_mask;
1179 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1180 __m128d one = _mm_set1_pd(1.0);
1181 __m128d two = _mm_set1_pd(2.0);
1187 jindex = nlist->jindex;
1189 shiftidx = nlist->shift;
1191 shiftvec = fr->shift_vec[0];
1192 fshift = fr->fshift[0];
1193 facel = _mm_set1_pd(fr->epsfac);
1194 charge = mdatoms->chargeA;
1195 krf = _mm_set1_pd(fr->ic->k_rf);
1196 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1197 crf = _mm_set1_pd(fr->ic->c_rf);
1198 nvdwtype = fr->ntype;
1199 vdwparam = fr->nbfp;
1200 vdwtype = mdatoms->typeA;
1202 /* Setup water-specific parameters */
1203 inr = nlist->iinr[0];
1204 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1205 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1206 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1207 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1209 jq0 = _mm_set1_pd(charge[inr+0]);
1210 jq1 = _mm_set1_pd(charge[inr+1]);
1211 jq2 = _mm_set1_pd(charge[inr+2]);
1212 vdwjidx0A = 2*vdwtype[inr+0];
1213 qq00 = _mm_mul_pd(iq0,jq0);
1214 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1215 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1216 qq01 = _mm_mul_pd(iq0,jq1);
1217 qq02 = _mm_mul_pd(iq0,jq2);
1218 qq10 = _mm_mul_pd(iq1,jq0);
1219 qq11 = _mm_mul_pd(iq1,jq1);
1220 qq12 = _mm_mul_pd(iq1,jq2);
1221 qq20 = _mm_mul_pd(iq2,jq0);
1222 qq21 = _mm_mul_pd(iq2,jq1);
1223 qq22 = _mm_mul_pd(iq2,jq2);
1225 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1226 rcutoff_scalar = fr->rcoulomb;
1227 rcutoff = _mm_set1_pd(rcutoff_scalar);
1228 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1230 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1231 rvdw = _mm_set1_pd(fr->rvdw);
1233 /* Avoid stupid compiler warnings */
1235 j_coord_offsetA = 0;
1236 j_coord_offsetB = 0;
1241 /* Start outer loop over neighborlists */
1242 for(iidx=0; iidx<nri; iidx++)
1244 /* Load shift vector for this list */
1245 i_shift_offset = DIM*shiftidx[iidx];
1247 /* Load limits for loop over neighbors */
1248 j_index_start = jindex[iidx];
1249 j_index_end = jindex[iidx+1];
1251 /* Get outer coordinate index */
1253 i_coord_offset = DIM*inr;
1255 /* Load i particle coords and add shift vector */
1256 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1257 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1259 fix0 = _mm_setzero_pd();
1260 fiy0 = _mm_setzero_pd();
1261 fiz0 = _mm_setzero_pd();
1262 fix1 = _mm_setzero_pd();
1263 fiy1 = _mm_setzero_pd();
1264 fiz1 = _mm_setzero_pd();
1265 fix2 = _mm_setzero_pd();
1266 fiy2 = _mm_setzero_pd();
1267 fiz2 = _mm_setzero_pd();
1269 /* Start inner kernel loop */
1270 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1273 /* Get j neighbor index, and coordinate index */
1275 jnrB = jjnr[jidx+1];
1276 j_coord_offsetA = DIM*jnrA;
1277 j_coord_offsetB = DIM*jnrB;
1279 /* load j atom coordinates */
1280 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1281 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1283 /* Calculate displacement vector */
1284 dx00 = _mm_sub_pd(ix0,jx0);
1285 dy00 = _mm_sub_pd(iy0,jy0);
1286 dz00 = _mm_sub_pd(iz0,jz0);
1287 dx01 = _mm_sub_pd(ix0,jx1);
1288 dy01 = _mm_sub_pd(iy0,jy1);
1289 dz01 = _mm_sub_pd(iz0,jz1);
1290 dx02 = _mm_sub_pd(ix0,jx2);
1291 dy02 = _mm_sub_pd(iy0,jy2);
1292 dz02 = _mm_sub_pd(iz0,jz2);
1293 dx10 = _mm_sub_pd(ix1,jx0);
1294 dy10 = _mm_sub_pd(iy1,jy0);
1295 dz10 = _mm_sub_pd(iz1,jz0);
1296 dx11 = _mm_sub_pd(ix1,jx1);
1297 dy11 = _mm_sub_pd(iy1,jy1);
1298 dz11 = _mm_sub_pd(iz1,jz1);
1299 dx12 = _mm_sub_pd(ix1,jx2);
1300 dy12 = _mm_sub_pd(iy1,jy2);
1301 dz12 = _mm_sub_pd(iz1,jz2);
1302 dx20 = _mm_sub_pd(ix2,jx0);
1303 dy20 = _mm_sub_pd(iy2,jy0);
1304 dz20 = _mm_sub_pd(iz2,jz0);
1305 dx21 = _mm_sub_pd(ix2,jx1);
1306 dy21 = _mm_sub_pd(iy2,jy1);
1307 dz21 = _mm_sub_pd(iz2,jz1);
1308 dx22 = _mm_sub_pd(ix2,jx2);
1309 dy22 = _mm_sub_pd(iy2,jy2);
1310 dz22 = _mm_sub_pd(iz2,jz2);
1312 /* Calculate squared distance and things based on it */
1313 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1314 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1315 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1316 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1317 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1318 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1319 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1320 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1321 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1323 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1324 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1325 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1326 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1327 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1328 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1329 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1330 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1331 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1333 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1334 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1335 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1336 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1337 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1338 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1339 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1340 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1341 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1343 fjx0 = _mm_setzero_pd();
1344 fjy0 = _mm_setzero_pd();
1345 fjz0 = _mm_setzero_pd();
1346 fjx1 = _mm_setzero_pd();
1347 fjy1 = _mm_setzero_pd();
1348 fjz1 = _mm_setzero_pd();
1349 fjx2 = _mm_setzero_pd();
1350 fjy2 = _mm_setzero_pd();
1351 fjz2 = _mm_setzero_pd();
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 if (gmx_mm_any_lt(rsq00,rcutoff2))
1360 /* REACTION-FIELD ELECTROSTATICS */
1361 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1363 /* LENNARD-JONES DISPERSION/REPULSION */
1365 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1366 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1368 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1370 fscal = _mm_add_pd(felec,fvdw);
1372 fscal = _mm_and_pd(fscal,cutoff_mask);
1374 /* Calculate temporary vectorial force */
1375 tx = _mm_mul_pd(fscal,dx00);
1376 ty = _mm_mul_pd(fscal,dy00);
1377 tz = _mm_mul_pd(fscal,dz00);
1379 /* Update vectorial force */
1380 fix0 = _mm_add_pd(fix0,tx);
1381 fiy0 = _mm_add_pd(fiy0,ty);
1382 fiz0 = _mm_add_pd(fiz0,tz);
1384 fjx0 = _mm_add_pd(fjx0,tx);
1385 fjy0 = _mm_add_pd(fjy0,ty);
1386 fjz0 = _mm_add_pd(fjz0,tz);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 if (gmx_mm_any_lt(rsq01,rcutoff2))
1397 /* REACTION-FIELD ELECTROSTATICS */
1398 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1400 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1404 fscal = _mm_and_pd(fscal,cutoff_mask);
1406 /* Calculate temporary vectorial force */
1407 tx = _mm_mul_pd(fscal,dx01);
1408 ty = _mm_mul_pd(fscal,dy01);
1409 tz = _mm_mul_pd(fscal,dz01);
1411 /* Update vectorial force */
1412 fix0 = _mm_add_pd(fix0,tx);
1413 fiy0 = _mm_add_pd(fiy0,ty);
1414 fiz0 = _mm_add_pd(fiz0,tz);
1416 fjx1 = _mm_add_pd(fjx1,tx);
1417 fjy1 = _mm_add_pd(fjy1,ty);
1418 fjz1 = _mm_add_pd(fjz1,tz);
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 if (gmx_mm_any_lt(rsq02,rcutoff2))
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1432 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1436 fscal = _mm_and_pd(fscal,cutoff_mask);
1438 /* Calculate temporary vectorial force */
1439 tx = _mm_mul_pd(fscal,dx02);
1440 ty = _mm_mul_pd(fscal,dy02);
1441 tz = _mm_mul_pd(fscal,dz02);
1443 /* Update vectorial force */
1444 fix0 = _mm_add_pd(fix0,tx);
1445 fiy0 = _mm_add_pd(fiy0,ty);
1446 fiz0 = _mm_add_pd(fiz0,tz);
1448 fjx2 = _mm_add_pd(fjx2,tx);
1449 fjy2 = _mm_add_pd(fjy2,ty);
1450 fjz2 = _mm_add_pd(fjz2,tz);
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 if (gmx_mm_any_lt(rsq10,rcutoff2))
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1464 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1468 fscal = _mm_and_pd(fscal,cutoff_mask);
1470 /* Calculate temporary vectorial force */
1471 tx = _mm_mul_pd(fscal,dx10);
1472 ty = _mm_mul_pd(fscal,dy10);
1473 tz = _mm_mul_pd(fscal,dz10);
1475 /* Update vectorial force */
1476 fix1 = _mm_add_pd(fix1,tx);
1477 fiy1 = _mm_add_pd(fiy1,ty);
1478 fiz1 = _mm_add_pd(fiz1,tz);
1480 fjx0 = _mm_add_pd(fjx0,tx);
1481 fjy0 = _mm_add_pd(fjy0,ty);
1482 fjz0 = _mm_add_pd(fjz0,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 if (gmx_mm_any_lt(rsq11,rcutoff2))
1493 /* REACTION-FIELD ELECTROSTATICS */
1494 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1496 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1500 fscal = _mm_and_pd(fscal,cutoff_mask);
1502 /* Calculate temporary vectorial force */
1503 tx = _mm_mul_pd(fscal,dx11);
1504 ty = _mm_mul_pd(fscal,dy11);
1505 tz = _mm_mul_pd(fscal,dz11);
1507 /* Update vectorial force */
1508 fix1 = _mm_add_pd(fix1,tx);
1509 fiy1 = _mm_add_pd(fiy1,ty);
1510 fiz1 = _mm_add_pd(fiz1,tz);
1512 fjx1 = _mm_add_pd(fjx1,tx);
1513 fjy1 = _mm_add_pd(fjy1,ty);
1514 fjz1 = _mm_add_pd(fjz1,tz);
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1522 if (gmx_mm_any_lt(rsq12,rcutoff2))
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1528 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1532 fscal = _mm_and_pd(fscal,cutoff_mask);
1534 /* Calculate temporary vectorial force */
1535 tx = _mm_mul_pd(fscal,dx12);
1536 ty = _mm_mul_pd(fscal,dy12);
1537 tz = _mm_mul_pd(fscal,dz12);
1539 /* Update vectorial force */
1540 fix1 = _mm_add_pd(fix1,tx);
1541 fiy1 = _mm_add_pd(fiy1,ty);
1542 fiz1 = _mm_add_pd(fiz1,tz);
1544 fjx2 = _mm_add_pd(fjx2,tx);
1545 fjy2 = _mm_add_pd(fjy2,ty);
1546 fjz2 = _mm_add_pd(fjz2,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 if (gmx_mm_any_lt(rsq20,rcutoff2))
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1560 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1564 fscal = _mm_and_pd(fscal,cutoff_mask);
1566 /* Calculate temporary vectorial force */
1567 tx = _mm_mul_pd(fscal,dx20);
1568 ty = _mm_mul_pd(fscal,dy20);
1569 tz = _mm_mul_pd(fscal,dz20);
1571 /* Update vectorial force */
1572 fix2 = _mm_add_pd(fix2,tx);
1573 fiy2 = _mm_add_pd(fiy2,ty);
1574 fiz2 = _mm_add_pd(fiz2,tz);
1576 fjx0 = _mm_add_pd(fjx0,tx);
1577 fjy0 = _mm_add_pd(fjy0,ty);
1578 fjz0 = _mm_add_pd(fjz0,tz);
1582 /**************************
1583 * CALCULATE INTERACTIONS *
1584 **************************/
1586 if (gmx_mm_any_lt(rsq21,rcutoff2))
1589 /* REACTION-FIELD ELECTROSTATICS */
1590 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1592 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1596 fscal = _mm_and_pd(fscal,cutoff_mask);
1598 /* Calculate temporary vectorial force */
1599 tx = _mm_mul_pd(fscal,dx21);
1600 ty = _mm_mul_pd(fscal,dy21);
1601 tz = _mm_mul_pd(fscal,dz21);
1603 /* Update vectorial force */
1604 fix2 = _mm_add_pd(fix2,tx);
1605 fiy2 = _mm_add_pd(fiy2,ty);
1606 fiz2 = _mm_add_pd(fiz2,tz);
1608 fjx1 = _mm_add_pd(fjx1,tx);
1609 fjy1 = _mm_add_pd(fjy1,ty);
1610 fjz1 = _mm_add_pd(fjz1,tz);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 if (gmx_mm_any_lt(rsq22,rcutoff2))
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1624 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1628 fscal = _mm_and_pd(fscal,cutoff_mask);
1630 /* Calculate temporary vectorial force */
1631 tx = _mm_mul_pd(fscal,dx22);
1632 ty = _mm_mul_pd(fscal,dy22);
1633 tz = _mm_mul_pd(fscal,dz22);
1635 /* Update vectorial force */
1636 fix2 = _mm_add_pd(fix2,tx);
1637 fiy2 = _mm_add_pd(fiy2,ty);
1638 fiz2 = _mm_add_pd(fiz2,tz);
1640 fjx2 = _mm_add_pd(fjx2,tx);
1641 fjy2 = _mm_add_pd(fjy2,ty);
1642 fjz2 = _mm_add_pd(fjz2,tz);
1646 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1648 /* Inner loop uses 277 flops */
1651 if(jidx<j_index_end)
1655 j_coord_offsetA = DIM*jnrA;
1657 /* load j atom coordinates */
1658 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1659 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1661 /* Calculate displacement vector */
1662 dx00 = _mm_sub_pd(ix0,jx0);
1663 dy00 = _mm_sub_pd(iy0,jy0);
1664 dz00 = _mm_sub_pd(iz0,jz0);
1665 dx01 = _mm_sub_pd(ix0,jx1);
1666 dy01 = _mm_sub_pd(iy0,jy1);
1667 dz01 = _mm_sub_pd(iz0,jz1);
1668 dx02 = _mm_sub_pd(ix0,jx2);
1669 dy02 = _mm_sub_pd(iy0,jy2);
1670 dz02 = _mm_sub_pd(iz0,jz2);
1671 dx10 = _mm_sub_pd(ix1,jx0);
1672 dy10 = _mm_sub_pd(iy1,jy0);
1673 dz10 = _mm_sub_pd(iz1,jz0);
1674 dx11 = _mm_sub_pd(ix1,jx1);
1675 dy11 = _mm_sub_pd(iy1,jy1);
1676 dz11 = _mm_sub_pd(iz1,jz1);
1677 dx12 = _mm_sub_pd(ix1,jx2);
1678 dy12 = _mm_sub_pd(iy1,jy2);
1679 dz12 = _mm_sub_pd(iz1,jz2);
1680 dx20 = _mm_sub_pd(ix2,jx0);
1681 dy20 = _mm_sub_pd(iy2,jy0);
1682 dz20 = _mm_sub_pd(iz2,jz0);
1683 dx21 = _mm_sub_pd(ix2,jx1);
1684 dy21 = _mm_sub_pd(iy2,jy1);
1685 dz21 = _mm_sub_pd(iz2,jz1);
1686 dx22 = _mm_sub_pd(ix2,jx2);
1687 dy22 = _mm_sub_pd(iy2,jy2);
1688 dz22 = _mm_sub_pd(iz2,jz2);
1690 /* Calculate squared distance and things based on it */
1691 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1692 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1693 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1694 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1695 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1696 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1697 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1698 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1699 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1701 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1702 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1703 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1704 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1705 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1706 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1707 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1708 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1709 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1711 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1712 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1713 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1714 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1715 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1716 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1717 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1718 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1719 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1721 fjx0 = _mm_setzero_pd();
1722 fjy0 = _mm_setzero_pd();
1723 fjz0 = _mm_setzero_pd();
1724 fjx1 = _mm_setzero_pd();
1725 fjy1 = _mm_setzero_pd();
1726 fjz1 = _mm_setzero_pd();
1727 fjx2 = _mm_setzero_pd();
1728 fjy2 = _mm_setzero_pd();
1729 fjz2 = _mm_setzero_pd();
1731 /**************************
1732 * CALCULATE INTERACTIONS *
1733 **************************/
1735 if (gmx_mm_any_lt(rsq00,rcutoff2))
1738 /* REACTION-FIELD ELECTROSTATICS */
1739 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1741 /* LENNARD-JONES DISPERSION/REPULSION */
1743 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1744 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1746 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1748 fscal = _mm_add_pd(felec,fvdw);
1750 fscal = _mm_and_pd(fscal,cutoff_mask);
1752 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1754 /* Calculate temporary vectorial force */
1755 tx = _mm_mul_pd(fscal,dx00);
1756 ty = _mm_mul_pd(fscal,dy00);
1757 tz = _mm_mul_pd(fscal,dz00);
1759 /* Update vectorial force */
1760 fix0 = _mm_add_pd(fix0,tx);
1761 fiy0 = _mm_add_pd(fiy0,ty);
1762 fiz0 = _mm_add_pd(fiz0,tz);
1764 fjx0 = _mm_add_pd(fjx0,tx);
1765 fjy0 = _mm_add_pd(fjy0,ty);
1766 fjz0 = _mm_add_pd(fjz0,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 if (gmx_mm_any_lt(rsq01,rcutoff2))
1777 /* REACTION-FIELD ELECTROSTATICS */
1778 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1780 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1784 fscal = _mm_and_pd(fscal,cutoff_mask);
1786 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1788 /* Calculate temporary vectorial force */
1789 tx = _mm_mul_pd(fscal,dx01);
1790 ty = _mm_mul_pd(fscal,dy01);
1791 tz = _mm_mul_pd(fscal,dz01);
1793 /* Update vectorial force */
1794 fix0 = _mm_add_pd(fix0,tx);
1795 fiy0 = _mm_add_pd(fiy0,ty);
1796 fiz0 = _mm_add_pd(fiz0,tz);
1798 fjx1 = _mm_add_pd(fjx1,tx);
1799 fjy1 = _mm_add_pd(fjy1,ty);
1800 fjz1 = _mm_add_pd(fjz1,tz);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 if (gmx_mm_any_lt(rsq02,rcutoff2))
1811 /* REACTION-FIELD ELECTROSTATICS */
1812 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1814 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1818 fscal = _mm_and_pd(fscal,cutoff_mask);
1820 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1822 /* Calculate temporary vectorial force */
1823 tx = _mm_mul_pd(fscal,dx02);
1824 ty = _mm_mul_pd(fscal,dy02);
1825 tz = _mm_mul_pd(fscal,dz02);
1827 /* Update vectorial force */
1828 fix0 = _mm_add_pd(fix0,tx);
1829 fiy0 = _mm_add_pd(fiy0,ty);
1830 fiz0 = _mm_add_pd(fiz0,tz);
1832 fjx2 = _mm_add_pd(fjx2,tx);
1833 fjy2 = _mm_add_pd(fjy2,ty);
1834 fjz2 = _mm_add_pd(fjz2,tz);
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1842 if (gmx_mm_any_lt(rsq10,rcutoff2))
1845 /* REACTION-FIELD ELECTROSTATICS */
1846 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1848 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1852 fscal = _mm_and_pd(fscal,cutoff_mask);
1854 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1856 /* Calculate temporary vectorial force */
1857 tx = _mm_mul_pd(fscal,dx10);
1858 ty = _mm_mul_pd(fscal,dy10);
1859 tz = _mm_mul_pd(fscal,dz10);
1861 /* Update vectorial force */
1862 fix1 = _mm_add_pd(fix1,tx);
1863 fiy1 = _mm_add_pd(fiy1,ty);
1864 fiz1 = _mm_add_pd(fiz1,tz);
1866 fjx0 = _mm_add_pd(fjx0,tx);
1867 fjy0 = _mm_add_pd(fjy0,ty);
1868 fjz0 = _mm_add_pd(fjz0,tz);
1872 /**************************
1873 * CALCULATE INTERACTIONS *
1874 **************************/
1876 if (gmx_mm_any_lt(rsq11,rcutoff2))
1879 /* REACTION-FIELD ELECTROSTATICS */
1880 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1882 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1886 fscal = _mm_and_pd(fscal,cutoff_mask);
1888 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1890 /* Calculate temporary vectorial force */
1891 tx = _mm_mul_pd(fscal,dx11);
1892 ty = _mm_mul_pd(fscal,dy11);
1893 tz = _mm_mul_pd(fscal,dz11);
1895 /* Update vectorial force */
1896 fix1 = _mm_add_pd(fix1,tx);
1897 fiy1 = _mm_add_pd(fiy1,ty);
1898 fiz1 = _mm_add_pd(fiz1,tz);
1900 fjx1 = _mm_add_pd(fjx1,tx);
1901 fjy1 = _mm_add_pd(fjy1,ty);
1902 fjz1 = _mm_add_pd(fjz1,tz);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 if (gmx_mm_any_lt(rsq12,rcutoff2))
1913 /* REACTION-FIELD ELECTROSTATICS */
1914 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1916 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1920 fscal = _mm_and_pd(fscal,cutoff_mask);
1922 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1924 /* Calculate temporary vectorial force */
1925 tx = _mm_mul_pd(fscal,dx12);
1926 ty = _mm_mul_pd(fscal,dy12);
1927 tz = _mm_mul_pd(fscal,dz12);
1929 /* Update vectorial force */
1930 fix1 = _mm_add_pd(fix1,tx);
1931 fiy1 = _mm_add_pd(fiy1,ty);
1932 fiz1 = _mm_add_pd(fiz1,tz);
1934 fjx2 = _mm_add_pd(fjx2,tx);
1935 fjy2 = _mm_add_pd(fjy2,ty);
1936 fjz2 = _mm_add_pd(fjz2,tz);
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1944 if (gmx_mm_any_lt(rsq20,rcutoff2))
1947 /* REACTION-FIELD ELECTROSTATICS */
1948 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1950 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1954 fscal = _mm_and_pd(fscal,cutoff_mask);
1956 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1958 /* Calculate temporary vectorial force */
1959 tx = _mm_mul_pd(fscal,dx20);
1960 ty = _mm_mul_pd(fscal,dy20);
1961 tz = _mm_mul_pd(fscal,dz20);
1963 /* Update vectorial force */
1964 fix2 = _mm_add_pd(fix2,tx);
1965 fiy2 = _mm_add_pd(fiy2,ty);
1966 fiz2 = _mm_add_pd(fiz2,tz);
1968 fjx0 = _mm_add_pd(fjx0,tx);
1969 fjy0 = _mm_add_pd(fjy0,ty);
1970 fjz0 = _mm_add_pd(fjz0,tz);
1974 /**************************
1975 * CALCULATE INTERACTIONS *
1976 **************************/
1978 if (gmx_mm_any_lt(rsq21,rcutoff2))
1981 /* REACTION-FIELD ELECTROSTATICS */
1982 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1984 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1988 fscal = _mm_and_pd(fscal,cutoff_mask);
1990 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1992 /* Calculate temporary vectorial force */
1993 tx = _mm_mul_pd(fscal,dx21);
1994 ty = _mm_mul_pd(fscal,dy21);
1995 tz = _mm_mul_pd(fscal,dz21);
1997 /* Update vectorial force */
1998 fix2 = _mm_add_pd(fix2,tx);
1999 fiy2 = _mm_add_pd(fiy2,ty);
2000 fiz2 = _mm_add_pd(fiz2,tz);
2002 fjx1 = _mm_add_pd(fjx1,tx);
2003 fjy1 = _mm_add_pd(fjy1,ty);
2004 fjz1 = _mm_add_pd(fjz1,tz);
2008 /**************************
2009 * CALCULATE INTERACTIONS *
2010 **************************/
2012 if (gmx_mm_any_lt(rsq22,rcutoff2))
2015 /* REACTION-FIELD ELECTROSTATICS */
2016 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2018 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2022 fscal = _mm_and_pd(fscal,cutoff_mask);
2024 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2026 /* Calculate temporary vectorial force */
2027 tx = _mm_mul_pd(fscal,dx22);
2028 ty = _mm_mul_pd(fscal,dy22);
2029 tz = _mm_mul_pd(fscal,dz22);
2031 /* Update vectorial force */
2032 fix2 = _mm_add_pd(fix2,tx);
2033 fiy2 = _mm_add_pd(fiy2,ty);
2034 fiz2 = _mm_add_pd(fiz2,tz);
2036 fjx2 = _mm_add_pd(fjx2,tx);
2037 fjy2 = _mm_add_pd(fjy2,ty);
2038 fjz2 = _mm_add_pd(fjz2,tz);
2042 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2044 /* Inner loop uses 277 flops */
2047 /* End of innermost loop */
2049 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2050 f+i_coord_offset,fshift+i_shift_offset);
2052 /* Increment number of inner iterations */
2053 inneriter += j_index_end - j_index_start;
2055 /* Outer loop uses 18 flops */
2058 /* Increment number of outer iterations */
2061 /* Update outer/inner flops */
2063 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);