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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_ElecRF_VdwLJ_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_ElecRF_VdwLJ_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 /* Avoid stupid compiler warnings */
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
184 fix0 = _mm_setzero_pd();
185 fiy0 = _mm_setzero_pd();
186 fiz0 = _mm_setzero_pd();
187 fix1 = _mm_setzero_pd();
188 fiy1 = _mm_setzero_pd();
189 fiz1 = _mm_setzero_pd();
190 fix2 = _mm_setzero_pd();
191 fiy2 = _mm_setzero_pd();
192 fiz2 = _mm_setzero_pd();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_pd();
196 vvdwsum = _mm_setzero_pd();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
202 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
208 /* load j atom coordinates */
209 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
210 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
212 /* Calculate displacement vector */
213 dx00 = _mm_sub_pd(ix0,jx0);
214 dy00 = _mm_sub_pd(iy0,jy0);
215 dz00 = _mm_sub_pd(iz0,jz0);
216 dx01 = _mm_sub_pd(ix0,jx1);
217 dy01 = _mm_sub_pd(iy0,jy1);
218 dz01 = _mm_sub_pd(iz0,jz1);
219 dx02 = _mm_sub_pd(ix0,jx2);
220 dy02 = _mm_sub_pd(iy0,jy2);
221 dz02 = _mm_sub_pd(iz0,jz2);
222 dx10 = _mm_sub_pd(ix1,jx0);
223 dy10 = _mm_sub_pd(iy1,jy0);
224 dz10 = _mm_sub_pd(iz1,jz0);
225 dx11 = _mm_sub_pd(ix1,jx1);
226 dy11 = _mm_sub_pd(iy1,jy1);
227 dz11 = _mm_sub_pd(iz1,jz1);
228 dx12 = _mm_sub_pd(ix1,jx2);
229 dy12 = _mm_sub_pd(iy1,jy2);
230 dz12 = _mm_sub_pd(iz1,jz2);
231 dx20 = _mm_sub_pd(ix2,jx0);
232 dy20 = _mm_sub_pd(iy2,jy0);
233 dz20 = _mm_sub_pd(iz2,jz0);
234 dx21 = _mm_sub_pd(ix2,jx1);
235 dy21 = _mm_sub_pd(iy2,jy1);
236 dz21 = _mm_sub_pd(iz2,jz1);
237 dx22 = _mm_sub_pd(ix2,jx2);
238 dy22 = _mm_sub_pd(iy2,jy2);
239 dz22 = _mm_sub_pd(iz2,jz2);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
243 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
244 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
245 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
246 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
247 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
248 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
249 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
250 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
252 rinv00 = gmx_mm_invsqrt_pd(rsq00);
253 rinv01 = gmx_mm_invsqrt_pd(rsq01);
254 rinv02 = gmx_mm_invsqrt_pd(rsq02);
255 rinv10 = gmx_mm_invsqrt_pd(rsq10);
256 rinv11 = gmx_mm_invsqrt_pd(rsq11);
257 rinv12 = gmx_mm_invsqrt_pd(rsq12);
258 rinv20 = gmx_mm_invsqrt_pd(rsq20);
259 rinv21 = gmx_mm_invsqrt_pd(rsq21);
260 rinv22 = gmx_mm_invsqrt_pd(rsq22);
262 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
263 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
264 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
265 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
266 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
267 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
268 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
269 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
270 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
272 fjx0 = _mm_setzero_pd();
273 fjy0 = _mm_setzero_pd();
274 fjz0 = _mm_setzero_pd();
275 fjx1 = _mm_setzero_pd();
276 fjy1 = _mm_setzero_pd();
277 fjz1 = _mm_setzero_pd();
278 fjx2 = _mm_setzero_pd();
279 fjy2 = _mm_setzero_pd();
280 fjz2 = _mm_setzero_pd();
282 /**************************
283 * CALCULATE INTERACTIONS *
284 **************************/
286 /* REACTION-FIELD ELECTROSTATICS */
287 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
288 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
290 /* LENNARD-JONES DISPERSION/REPULSION */
292 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
293 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
294 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
295 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
296 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_pd(velecsum,velec);
300 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
302 fscal = _mm_add_pd(felec,fvdw);
304 /* Calculate temporary vectorial force */
305 tx = _mm_mul_pd(fscal,dx00);
306 ty = _mm_mul_pd(fscal,dy00);
307 tz = _mm_mul_pd(fscal,dz00);
309 /* Update vectorial force */
310 fix0 = _mm_add_pd(fix0,tx);
311 fiy0 = _mm_add_pd(fiy0,ty);
312 fiz0 = _mm_add_pd(fiz0,tz);
314 fjx0 = _mm_add_pd(fjx0,tx);
315 fjy0 = _mm_add_pd(fjy0,ty);
316 fjz0 = _mm_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 /* REACTION-FIELD ELECTROSTATICS */
323 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
324 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_pd(velecsum,velec);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_pd(fscal,dx01);
333 ty = _mm_mul_pd(fscal,dy01);
334 tz = _mm_mul_pd(fscal,dz01);
336 /* Update vectorial force */
337 fix0 = _mm_add_pd(fix0,tx);
338 fiy0 = _mm_add_pd(fiy0,ty);
339 fiz0 = _mm_add_pd(fiz0,tz);
341 fjx1 = _mm_add_pd(fjx1,tx);
342 fjy1 = _mm_add_pd(fjy1,ty);
343 fjz1 = _mm_add_pd(fjz1,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 /* REACTION-FIELD ELECTROSTATICS */
350 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
351 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velecsum = _mm_add_pd(velecsum,velec);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_pd(fscal,dx02);
360 ty = _mm_mul_pd(fscal,dy02);
361 tz = _mm_mul_pd(fscal,dz02);
363 /* Update vectorial force */
364 fix0 = _mm_add_pd(fix0,tx);
365 fiy0 = _mm_add_pd(fiy0,ty);
366 fiz0 = _mm_add_pd(fiz0,tz);
368 fjx2 = _mm_add_pd(fjx2,tx);
369 fjy2 = _mm_add_pd(fjy2,ty);
370 fjz2 = _mm_add_pd(fjz2,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 /* REACTION-FIELD ELECTROSTATICS */
377 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
378 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velecsum = _mm_add_pd(velecsum,velec);
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_pd(fscal,dx10);
387 ty = _mm_mul_pd(fscal,dy10);
388 tz = _mm_mul_pd(fscal,dz10);
390 /* Update vectorial force */
391 fix1 = _mm_add_pd(fix1,tx);
392 fiy1 = _mm_add_pd(fiy1,ty);
393 fiz1 = _mm_add_pd(fiz1,tz);
395 fjx0 = _mm_add_pd(fjx0,tx);
396 fjy0 = _mm_add_pd(fjy0,ty);
397 fjz0 = _mm_add_pd(fjz0,tz);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
405 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_pd(velecsum,velec);
412 /* Calculate temporary vectorial force */
413 tx = _mm_mul_pd(fscal,dx11);
414 ty = _mm_mul_pd(fscal,dy11);
415 tz = _mm_mul_pd(fscal,dz11);
417 /* Update vectorial force */
418 fix1 = _mm_add_pd(fix1,tx);
419 fiy1 = _mm_add_pd(fiy1,ty);
420 fiz1 = _mm_add_pd(fiz1,tz);
422 fjx1 = _mm_add_pd(fjx1,tx);
423 fjy1 = _mm_add_pd(fjy1,ty);
424 fjz1 = _mm_add_pd(fjz1,tz);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 /* REACTION-FIELD ELECTROSTATICS */
431 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
432 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_pd(velecsum,velec);
439 /* Calculate temporary vectorial force */
440 tx = _mm_mul_pd(fscal,dx12);
441 ty = _mm_mul_pd(fscal,dy12);
442 tz = _mm_mul_pd(fscal,dz12);
444 /* Update vectorial force */
445 fix1 = _mm_add_pd(fix1,tx);
446 fiy1 = _mm_add_pd(fiy1,ty);
447 fiz1 = _mm_add_pd(fiz1,tz);
449 fjx2 = _mm_add_pd(fjx2,tx);
450 fjy2 = _mm_add_pd(fjy2,ty);
451 fjz2 = _mm_add_pd(fjz2,tz);
453 /**************************
454 * CALCULATE INTERACTIONS *
455 **************************/
457 /* REACTION-FIELD ELECTROSTATICS */
458 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
459 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velecsum = _mm_add_pd(velecsum,velec);
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_pd(fscal,dx20);
468 ty = _mm_mul_pd(fscal,dy20);
469 tz = _mm_mul_pd(fscal,dz20);
471 /* Update vectorial force */
472 fix2 = _mm_add_pd(fix2,tx);
473 fiy2 = _mm_add_pd(fiy2,ty);
474 fiz2 = _mm_add_pd(fiz2,tz);
476 fjx0 = _mm_add_pd(fjx0,tx);
477 fjy0 = _mm_add_pd(fjy0,ty);
478 fjz0 = _mm_add_pd(fjz0,tz);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 /* REACTION-FIELD ELECTROSTATICS */
485 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
486 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velecsum = _mm_add_pd(velecsum,velec);
493 /* Calculate temporary vectorial force */
494 tx = _mm_mul_pd(fscal,dx21);
495 ty = _mm_mul_pd(fscal,dy21);
496 tz = _mm_mul_pd(fscal,dz21);
498 /* Update vectorial force */
499 fix2 = _mm_add_pd(fix2,tx);
500 fiy2 = _mm_add_pd(fiy2,ty);
501 fiz2 = _mm_add_pd(fiz2,tz);
503 fjx1 = _mm_add_pd(fjx1,tx);
504 fjy1 = _mm_add_pd(fjy1,ty);
505 fjz1 = _mm_add_pd(fjz1,tz);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 /* REACTION-FIELD ELECTROSTATICS */
512 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
513 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
515 /* Update potential sum for this i atom from the interaction with this j atom. */
516 velecsum = _mm_add_pd(velecsum,velec);
520 /* Calculate temporary vectorial force */
521 tx = _mm_mul_pd(fscal,dx22);
522 ty = _mm_mul_pd(fscal,dy22);
523 tz = _mm_mul_pd(fscal,dz22);
525 /* Update vectorial force */
526 fix2 = _mm_add_pd(fix2,tx);
527 fiy2 = _mm_add_pd(fiy2,ty);
528 fiz2 = _mm_add_pd(fiz2,tz);
530 fjx2 = _mm_add_pd(fjx2,tx);
531 fjy2 = _mm_add_pd(fjy2,ty);
532 fjz2 = _mm_add_pd(fjz2,tz);
534 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
536 /* Inner loop uses 300 flops */
543 j_coord_offsetA = DIM*jnrA;
545 /* load j atom coordinates */
546 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
547 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
549 /* Calculate displacement vector */
550 dx00 = _mm_sub_pd(ix0,jx0);
551 dy00 = _mm_sub_pd(iy0,jy0);
552 dz00 = _mm_sub_pd(iz0,jz0);
553 dx01 = _mm_sub_pd(ix0,jx1);
554 dy01 = _mm_sub_pd(iy0,jy1);
555 dz01 = _mm_sub_pd(iz0,jz1);
556 dx02 = _mm_sub_pd(ix0,jx2);
557 dy02 = _mm_sub_pd(iy0,jy2);
558 dz02 = _mm_sub_pd(iz0,jz2);
559 dx10 = _mm_sub_pd(ix1,jx0);
560 dy10 = _mm_sub_pd(iy1,jy0);
561 dz10 = _mm_sub_pd(iz1,jz0);
562 dx11 = _mm_sub_pd(ix1,jx1);
563 dy11 = _mm_sub_pd(iy1,jy1);
564 dz11 = _mm_sub_pd(iz1,jz1);
565 dx12 = _mm_sub_pd(ix1,jx2);
566 dy12 = _mm_sub_pd(iy1,jy2);
567 dz12 = _mm_sub_pd(iz1,jz2);
568 dx20 = _mm_sub_pd(ix2,jx0);
569 dy20 = _mm_sub_pd(iy2,jy0);
570 dz20 = _mm_sub_pd(iz2,jz0);
571 dx21 = _mm_sub_pd(ix2,jx1);
572 dy21 = _mm_sub_pd(iy2,jy1);
573 dz21 = _mm_sub_pd(iz2,jz1);
574 dx22 = _mm_sub_pd(ix2,jx2);
575 dy22 = _mm_sub_pd(iy2,jy2);
576 dz22 = _mm_sub_pd(iz2,jz2);
578 /* Calculate squared distance and things based on it */
579 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
580 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
581 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
582 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
583 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
584 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
585 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
586 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
587 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
589 rinv00 = gmx_mm_invsqrt_pd(rsq00);
590 rinv01 = gmx_mm_invsqrt_pd(rsq01);
591 rinv02 = gmx_mm_invsqrt_pd(rsq02);
592 rinv10 = gmx_mm_invsqrt_pd(rsq10);
593 rinv11 = gmx_mm_invsqrt_pd(rsq11);
594 rinv12 = gmx_mm_invsqrt_pd(rsq12);
595 rinv20 = gmx_mm_invsqrt_pd(rsq20);
596 rinv21 = gmx_mm_invsqrt_pd(rsq21);
597 rinv22 = gmx_mm_invsqrt_pd(rsq22);
599 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
600 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
601 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
602 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
603 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
604 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
605 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
606 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
607 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
609 fjx0 = _mm_setzero_pd();
610 fjy0 = _mm_setzero_pd();
611 fjz0 = _mm_setzero_pd();
612 fjx1 = _mm_setzero_pd();
613 fjy1 = _mm_setzero_pd();
614 fjz1 = _mm_setzero_pd();
615 fjx2 = _mm_setzero_pd();
616 fjy2 = _mm_setzero_pd();
617 fjz2 = _mm_setzero_pd();
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 /* REACTION-FIELD ELECTROSTATICS */
624 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
625 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
627 /* LENNARD-JONES DISPERSION/REPULSION */
629 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
630 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
631 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
632 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
633 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
637 velecsum = _mm_add_pd(velecsum,velec);
638 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
639 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
641 fscal = _mm_add_pd(felec,fvdw);
643 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
645 /* Calculate temporary vectorial force */
646 tx = _mm_mul_pd(fscal,dx00);
647 ty = _mm_mul_pd(fscal,dy00);
648 tz = _mm_mul_pd(fscal,dz00);
650 /* Update vectorial force */
651 fix0 = _mm_add_pd(fix0,tx);
652 fiy0 = _mm_add_pd(fiy0,ty);
653 fiz0 = _mm_add_pd(fiz0,tz);
655 fjx0 = _mm_add_pd(fjx0,tx);
656 fjy0 = _mm_add_pd(fjy0,ty);
657 fjz0 = _mm_add_pd(fjz0,tz);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 /* REACTION-FIELD ELECTROSTATICS */
664 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
665 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
669 velecsum = _mm_add_pd(velecsum,velec);
673 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
675 /* Calculate temporary vectorial force */
676 tx = _mm_mul_pd(fscal,dx01);
677 ty = _mm_mul_pd(fscal,dy01);
678 tz = _mm_mul_pd(fscal,dz01);
680 /* Update vectorial force */
681 fix0 = _mm_add_pd(fix0,tx);
682 fiy0 = _mm_add_pd(fiy0,ty);
683 fiz0 = _mm_add_pd(fiz0,tz);
685 fjx1 = _mm_add_pd(fjx1,tx);
686 fjy1 = _mm_add_pd(fjy1,ty);
687 fjz1 = _mm_add_pd(fjz1,tz);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 /* REACTION-FIELD ELECTROSTATICS */
694 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
695 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
699 velecsum = _mm_add_pd(velecsum,velec);
703 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_pd(fscal,dx02);
707 ty = _mm_mul_pd(fscal,dy02);
708 tz = _mm_mul_pd(fscal,dz02);
710 /* Update vectorial force */
711 fix0 = _mm_add_pd(fix0,tx);
712 fiy0 = _mm_add_pd(fiy0,ty);
713 fiz0 = _mm_add_pd(fiz0,tz);
715 fjx2 = _mm_add_pd(fjx2,tx);
716 fjy2 = _mm_add_pd(fjy2,ty);
717 fjz2 = _mm_add_pd(fjz2,tz);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 /* REACTION-FIELD ELECTROSTATICS */
724 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
725 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
729 velecsum = _mm_add_pd(velecsum,velec);
733 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
735 /* Calculate temporary vectorial force */
736 tx = _mm_mul_pd(fscal,dx10);
737 ty = _mm_mul_pd(fscal,dy10);
738 tz = _mm_mul_pd(fscal,dz10);
740 /* Update vectorial force */
741 fix1 = _mm_add_pd(fix1,tx);
742 fiy1 = _mm_add_pd(fiy1,ty);
743 fiz1 = _mm_add_pd(fiz1,tz);
745 fjx0 = _mm_add_pd(fjx0,tx);
746 fjy0 = _mm_add_pd(fjy0,ty);
747 fjz0 = _mm_add_pd(fjz0,tz);
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 /* REACTION-FIELD ELECTROSTATICS */
754 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
755 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
757 /* Update potential sum for this i atom from the interaction with this j atom. */
758 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
759 velecsum = _mm_add_pd(velecsum,velec);
763 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
765 /* Calculate temporary vectorial force */
766 tx = _mm_mul_pd(fscal,dx11);
767 ty = _mm_mul_pd(fscal,dy11);
768 tz = _mm_mul_pd(fscal,dz11);
770 /* Update vectorial force */
771 fix1 = _mm_add_pd(fix1,tx);
772 fiy1 = _mm_add_pd(fiy1,ty);
773 fiz1 = _mm_add_pd(fiz1,tz);
775 fjx1 = _mm_add_pd(fjx1,tx);
776 fjy1 = _mm_add_pd(fjy1,ty);
777 fjz1 = _mm_add_pd(fjz1,tz);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 /* REACTION-FIELD ELECTROSTATICS */
784 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
785 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
787 /* Update potential sum for this i atom from the interaction with this j atom. */
788 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
789 velecsum = _mm_add_pd(velecsum,velec);
793 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
795 /* Calculate temporary vectorial force */
796 tx = _mm_mul_pd(fscal,dx12);
797 ty = _mm_mul_pd(fscal,dy12);
798 tz = _mm_mul_pd(fscal,dz12);
800 /* Update vectorial force */
801 fix1 = _mm_add_pd(fix1,tx);
802 fiy1 = _mm_add_pd(fiy1,ty);
803 fiz1 = _mm_add_pd(fiz1,tz);
805 fjx2 = _mm_add_pd(fjx2,tx);
806 fjy2 = _mm_add_pd(fjy2,ty);
807 fjz2 = _mm_add_pd(fjz2,tz);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 /* REACTION-FIELD ELECTROSTATICS */
814 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
815 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
817 /* Update potential sum for this i atom from the interaction with this j atom. */
818 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
819 velecsum = _mm_add_pd(velecsum,velec);
823 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
825 /* Calculate temporary vectorial force */
826 tx = _mm_mul_pd(fscal,dx20);
827 ty = _mm_mul_pd(fscal,dy20);
828 tz = _mm_mul_pd(fscal,dz20);
830 /* Update vectorial force */
831 fix2 = _mm_add_pd(fix2,tx);
832 fiy2 = _mm_add_pd(fiy2,ty);
833 fiz2 = _mm_add_pd(fiz2,tz);
835 fjx0 = _mm_add_pd(fjx0,tx);
836 fjy0 = _mm_add_pd(fjy0,ty);
837 fjz0 = _mm_add_pd(fjz0,tz);
839 /**************************
840 * CALCULATE INTERACTIONS *
841 **************************/
843 /* REACTION-FIELD ELECTROSTATICS */
844 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
845 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
847 /* Update potential sum for this i atom from the interaction with this j atom. */
848 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
849 velecsum = _mm_add_pd(velecsum,velec);
853 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
855 /* Calculate temporary vectorial force */
856 tx = _mm_mul_pd(fscal,dx21);
857 ty = _mm_mul_pd(fscal,dy21);
858 tz = _mm_mul_pd(fscal,dz21);
860 /* Update vectorial force */
861 fix2 = _mm_add_pd(fix2,tx);
862 fiy2 = _mm_add_pd(fiy2,ty);
863 fiz2 = _mm_add_pd(fiz2,tz);
865 fjx1 = _mm_add_pd(fjx1,tx);
866 fjy1 = _mm_add_pd(fjy1,ty);
867 fjz1 = _mm_add_pd(fjz1,tz);
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 /* REACTION-FIELD ELECTROSTATICS */
874 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
875 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
877 /* Update potential sum for this i atom from the interaction with this j atom. */
878 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
879 velecsum = _mm_add_pd(velecsum,velec);
883 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
885 /* Calculate temporary vectorial force */
886 tx = _mm_mul_pd(fscal,dx22);
887 ty = _mm_mul_pd(fscal,dy22);
888 tz = _mm_mul_pd(fscal,dz22);
890 /* Update vectorial force */
891 fix2 = _mm_add_pd(fix2,tx);
892 fiy2 = _mm_add_pd(fiy2,ty);
893 fiz2 = _mm_add_pd(fiz2,tz);
895 fjx2 = _mm_add_pd(fjx2,tx);
896 fjy2 = _mm_add_pd(fjy2,ty);
897 fjz2 = _mm_add_pd(fjz2,tz);
899 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
901 /* Inner loop uses 300 flops */
904 /* End of innermost loop */
906 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
907 f+i_coord_offset,fshift+i_shift_offset);
910 /* Update potential energies */
911 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
912 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
914 /* Increment number of inner iterations */
915 inneriter += j_index_end - j_index_start;
917 /* Outer loop uses 20 flops */
920 /* Increment number of outer iterations */
923 /* Update outer/inner flops */
925 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
928 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_double
929 * Electrostatics interaction: ReactionField
930 * VdW interaction: LennardJones
931 * Geometry: Water3-Water3
932 * Calculate force/pot: Force
935 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_double
936 (t_nblist * gmx_restrict nlist,
937 rvec * gmx_restrict xx,
938 rvec * gmx_restrict ff,
939 t_forcerec * gmx_restrict fr,
940 t_mdatoms * gmx_restrict mdatoms,
941 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
942 t_nrnb * gmx_restrict nrnb)
944 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
945 * just 0 for non-waters.
946 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
947 * jnr indices corresponding to data put in the four positions in the SIMD register.
949 int i_shift_offset,i_coord_offset,outeriter,inneriter;
950 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
952 int j_coord_offsetA,j_coord_offsetB;
953 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
955 real *shiftvec,*fshift,*x,*f;
956 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
958 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
960 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
962 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
963 int vdwjidx0A,vdwjidx0B;
964 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
965 int vdwjidx1A,vdwjidx1B;
966 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
967 int vdwjidx2A,vdwjidx2B;
968 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
969 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
970 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
971 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
972 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
973 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
974 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
975 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
976 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
977 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
978 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
981 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
984 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
985 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
986 __m128d dummy_mask,cutoff_mask;
987 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
988 __m128d one = _mm_set1_pd(1.0);
989 __m128d two = _mm_set1_pd(2.0);
995 jindex = nlist->jindex;
997 shiftidx = nlist->shift;
999 shiftvec = fr->shift_vec[0];
1000 fshift = fr->fshift[0];
1001 facel = _mm_set1_pd(fr->epsfac);
1002 charge = mdatoms->chargeA;
1003 krf = _mm_set1_pd(fr->ic->k_rf);
1004 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1005 crf = _mm_set1_pd(fr->ic->c_rf);
1006 nvdwtype = fr->ntype;
1007 vdwparam = fr->nbfp;
1008 vdwtype = mdatoms->typeA;
1010 /* Setup water-specific parameters */
1011 inr = nlist->iinr[0];
1012 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1013 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1014 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1015 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1017 jq0 = _mm_set1_pd(charge[inr+0]);
1018 jq1 = _mm_set1_pd(charge[inr+1]);
1019 jq2 = _mm_set1_pd(charge[inr+2]);
1020 vdwjidx0A = 2*vdwtype[inr+0];
1021 qq00 = _mm_mul_pd(iq0,jq0);
1022 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1023 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1024 qq01 = _mm_mul_pd(iq0,jq1);
1025 qq02 = _mm_mul_pd(iq0,jq2);
1026 qq10 = _mm_mul_pd(iq1,jq0);
1027 qq11 = _mm_mul_pd(iq1,jq1);
1028 qq12 = _mm_mul_pd(iq1,jq2);
1029 qq20 = _mm_mul_pd(iq2,jq0);
1030 qq21 = _mm_mul_pd(iq2,jq1);
1031 qq22 = _mm_mul_pd(iq2,jq2);
1033 /* Avoid stupid compiler warnings */
1035 j_coord_offsetA = 0;
1036 j_coord_offsetB = 0;
1041 /* Start outer loop over neighborlists */
1042 for(iidx=0; iidx<nri; iidx++)
1044 /* Load shift vector for this list */
1045 i_shift_offset = DIM*shiftidx[iidx];
1047 /* Load limits for loop over neighbors */
1048 j_index_start = jindex[iidx];
1049 j_index_end = jindex[iidx+1];
1051 /* Get outer coordinate index */
1053 i_coord_offset = DIM*inr;
1055 /* Load i particle coords and add shift vector */
1056 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1057 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1059 fix0 = _mm_setzero_pd();
1060 fiy0 = _mm_setzero_pd();
1061 fiz0 = _mm_setzero_pd();
1062 fix1 = _mm_setzero_pd();
1063 fiy1 = _mm_setzero_pd();
1064 fiz1 = _mm_setzero_pd();
1065 fix2 = _mm_setzero_pd();
1066 fiy2 = _mm_setzero_pd();
1067 fiz2 = _mm_setzero_pd();
1069 /* Start inner kernel loop */
1070 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1073 /* Get j neighbor index, and coordinate index */
1075 jnrB = jjnr[jidx+1];
1076 j_coord_offsetA = DIM*jnrA;
1077 j_coord_offsetB = DIM*jnrB;
1079 /* load j atom coordinates */
1080 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1081 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1083 /* Calculate displacement vector */
1084 dx00 = _mm_sub_pd(ix0,jx0);
1085 dy00 = _mm_sub_pd(iy0,jy0);
1086 dz00 = _mm_sub_pd(iz0,jz0);
1087 dx01 = _mm_sub_pd(ix0,jx1);
1088 dy01 = _mm_sub_pd(iy0,jy1);
1089 dz01 = _mm_sub_pd(iz0,jz1);
1090 dx02 = _mm_sub_pd(ix0,jx2);
1091 dy02 = _mm_sub_pd(iy0,jy2);
1092 dz02 = _mm_sub_pd(iz0,jz2);
1093 dx10 = _mm_sub_pd(ix1,jx0);
1094 dy10 = _mm_sub_pd(iy1,jy0);
1095 dz10 = _mm_sub_pd(iz1,jz0);
1096 dx11 = _mm_sub_pd(ix1,jx1);
1097 dy11 = _mm_sub_pd(iy1,jy1);
1098 dz11 = _mm_sub_pd(iz1,jz1);
1099 dx12 = _mm_sub_pd(ix1,jx2);
1100 dy12 = _mm_sub_pd(iy1,jy2);
1101 dz12 = _mm_sub_pd(iz1,jz2);
1102 dx20 = _mm_sub_pd(ix2,jx0);
1103 dy20 = _mm_sub_pd(iy2,jy0);
1104 dz20 = _mm_sub_pd(iz2,jz0);
1105 dx21 = _mm_sub_pd(ix2,jx1);
1106 dy21 = _mm_sub_pd(iy2,jy1);
1107 dz21 = _mm_sub_pd(iz2,jz1);
1108 dx22 = _mm_sub_pd(ix2,jx2);
1109 dy22 = _mm_sub_pd(iy2,jy2);
1110 dz22 = _mm_sub_pd(iz2,jz2);
1112 /* Calculate squared distance and things based on it */
1113 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1114 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1115 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1116 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1117 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1118 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1119 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1120 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1121 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1123 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1124 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1125 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1126 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1127 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1128 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1129 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1130 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1131 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1133 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1134 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1135 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1136 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1137 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1138 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1139 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1140 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1141 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1143 fjx0 = _mm_setzero_pd();
1144 fjy0 = _mm_setzero_pd();
1145 fjz0 = _mm_setzero_pd();
1146 fjx1 = _mm_setzero_pd();
1147 fjy1 = _mm_setzero_pd();
1148 fjz1 = _mm_setzero_pd();
1149 fjx2 = _mm_setzero_pd();
1150 fjy2 = _mm_setzero_pd();
1151 fjz2 = _mm_setzero_pd();
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 /* REACTION-FIELD ELECTROSTATICS */
1158 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1160 /* LENNARD-JONES DISPERSION/REPULSION */
1162 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1163 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1165 fscal = _mm_add_pd(felec,fvdw);
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_pd(fscal,dx00);
1169 ty = _mm_mul_pd(fscal,dy00);
1170 tz = _mm_mul_pd(fscal,dz00);
1172 /* Update vectorial force */
1173 fix0 = _mm_add_pd(fix0,tx);
1174 fiy0 = _mm_add_pd(fiy0,ty);
1175 fiz0 = _mm_add_pd(fiz0,tz);
1177 fjx0 = _mm_add_pd(fjx0,tx);
1178 fjy0 = _mm_add_pd(fjy0,ty);
1179 fjz0 = _mm_add_pd(fjz0,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1190 /* Calculate temporary vectorial force */
1191 tx = _mm_mul_pd(fscal,dx01);
1192 ty = _mm_mul_pd(fscal,dy01);
1193 tz = _mm_mul_pd(fscal,dz01);
1195 /* Update vectorial force */
1196 fix0 = _mm_add_pd(fix0,tx);
1197 fiy0 = _mm_add_pd(fiy0,ty);
1198 fiz0 = _mm_add_pd(fiz0,tz);
1200 fjx1 = _mm_add_pd(fjx1,tx);
1201 fjy1 = _mm_add_pd(fjy1,ty);
1202 fjz1 = _mm_add_pd(fjz1,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* REACTION-FIELD ELECTROSTATICS */
1209 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1213 /* Calculate temporary vectorial force */
1214 tx = _mm_mul_pd(fscal,dx02);
1215 ty = _mm_mul_pd(fscal,dy02);
1216 tz = _mm_mul_pd(fscal,dz02);
1218 /* Update vectorial force */
1219 fix0 = _mm_add_pd(fix0,tx);
1220 fiy0 = _mm_add_pd(fiy0,ty);
1221 fiz0 = _mm_add_pd(fiz0,tz);
1223 fjx2 = _mm_add_pd(fjx2,tx);
1224 fjy2 = _mm_add_pd(fjy2,ty);
1225 fjz2 = _mm_add_pd(fjz2,tz);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 /* REACTION-FIELD ELECTROSTATICS */
1232 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1236 /* Calculate temporary vectorial force */
1237 tx = _mm_mul_pd(fscal,dx10);
1238 ty = _mm_mul_pd(fscal,dy10);
1239 tz = _mm_mul_pd(fscal,dz10);
1241 /* Update vectorial force */
1242 fix1 = _mm_add_pd(fix1,tx);
1243 fiy1 = _mm_add_pd(fiy1,ty);
1244 fiz1 = _mm_add_pd(fiz1,tz);
1246 fjx0 = _mm_add_pd(fjx0,tx);
1247 fjy0 = _mm_add_pd(fjy0,ty);
1248 fjz0 = _mm_add_pd(fjz0,tz);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 /* REACTION-FIELD ELECTROSTATICS */
1255 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1259 /* Calculate temporary vectorial force */
1260 tx = _mm_mul_pd(fscal,dx11);
1261 ty = _mm_mul_pd(fscal,dy11);
1262 tz = _mm_mul_pd(fscal,dz11);
1264 /* Update vectorial force */
1265 fix1 = _mm_add_pd(fix1,tx);
1266 fiy1 = _mm_add_pd(fiy1,ty);
1267 fiz1 = _mm_add_pd(fiz1,tz);
1269 fjx1 = _mm_add_pd(fjx1,tx);
1270 fjy1 = _mm_add_pd(fjy1,ty);
1271 fjz1 = _mm_add_pd(fjz1,tz);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 /* REACTION-FIELD ELECTROSTATICS */
1278 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1282 /* Calculate temporary vectorial force */
1283 tx = _mm_mul_pd(fscal,dx12);
1284 ty = _mm_mul_pd(fscal,dy12);
1285 tz = _mm_mul_pd(fscal,dz12);
1287 /* Update vectorial force */
1288 fix1 = _mm_add_pd(fix1,tx);
1289 fiy1 = _mm_add_pd(fiy1,ty);
1290 fiz1 = _mm_add_pd(fiz1,tz);
1292 fjx2 = _mm_add_pd(fjx2,tx);
1293 fjy2 = _mm_add_pd(fjy2,ty);
1294 fjz2 = _mm_add_pd(fjz2,tz);
1296 /**************************
1297 * CALCULATE INTERACTIONS *
1298 **************************/
1300 /* REACTION-FIELD ELECTROSTATICS */
1301 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1305 /* Calculate temporary vectorial force */
1306 tx = _mm_mul_pd(fscal,dx20);
1307 ty = _mm_mul_pd(fscal,dy20);
1308 tz = _mm_mul_pd(fscal,dz20);
1310 /* Update vectorial force */
1311 fix2 = _mm_add_pd(fix2,tx);
1312 fiy2 = _mm_add_pd(fiy2,ty);
1313 fiz2 = _mm_add_pd(fiz2,tz);
1315 fjx0 = _mm_add_pd(fjx0,tx);
1316 fjy0 = _mm_add_pd(fjy0,ty);
1317 fjz0 = _mm_add_pd(fjz0,tz);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 /* REACTION-FIELD ELECTROSTATICS */
1324 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1328 /* Calculate temporary vectorial force */
1329 tx = _mm_mul_pd(fscal,dx21);
1330 ty = _mm_mul_pd(fscal,dy21);
1331 tz = _mm_mul_pd(fscal,dz21);
1333 /* Update vectorial force */
1334 fix2 = _mm_add_pd(fix2,tx);
1335 fiy2 = _mm_add_pd(fiy2,ty);
1336 fiz2 = _mm_add_pd(fiz2,tz);
1338 fjx1 = _mm_add_pd(fjx1,tx);
1339 fjy1 = _mm_add_pd(fjy1,ty);
1340 fjz1 = _mm_add_pd(fjz1,tz);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1351 /* Calculate temporary vectorial force */
1352 tx = _mm_mul_pd(fscal,dx22);
1353 ty = _mm_mul_pd(fscal,dy22);
1354 tz = _mm_mul_pd(fscal,dz22);
1356 /* Update vectorial force */
1357 fix2 = _mm_add_pd(fix2,tx);
1358 fiy2 = _mm_add_pd(fiy2,ty);
1359 fiz2 = _mm_add_pd(fiz2,tz);
1361 fjx2 = _mm_add_pd(fjx2,tx);
1362 fjy2 = _mm_add_pd(fjy2,ty);
1363 fjz2 = _mm_add_pd(fjz2,tz);
1365 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1367 /* Inner loop uses 250 flops */
1370 if(jidx<j_index_end)
1374 j_coord_offsetA = DIM*jnrA;
1376 /* load j atom coordinates */
1377 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1378 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1380 /* Calculate displacement vector */
1381 dx00 = _mm_sub_pd(ix0,jx0);
1382 dy00 = _mm_sub_pd(iy0,jy0);
1383 dz00 = _mm_sub_pd(iz0,jz0);
1384 dx01 = _mm_sub_pd(ix0,jx1);
1385 dy01 = _mm_sub_pd(iy0,jy1);
1386 dz01 = _mm_sub_pd(iz0,jz1);
1387 dx02 = _mm_sub_pd(ix0,jx2);
1388 dy02 = _mm_sub_pd(iy0,jy2);
1389 dz02 = _mm_sub_pd(iz0,jz2);
1390 dx10 = _mm_sub_pd(ix1,jx0);
1391 dy10 = _mm_sub_pd(iy1,jy0);
1392 dz10 = _mm_sub_pd(iz1,jz0);
1393 dx11 = _mm_sub_pd(ix1,jx1);
1394 dy11 = _mm_sub_pd(iy1,jy1);
1395 dz11 = _mm_sub_pd(iz1,jz1);
1396 dx12 = _mm_sub_pd(ix1,jx2);
1397 dy12 = _mm_sub_pd(iy1,jy2);
1398 dz12 = _mm_sub_pd(iz1,jz2);
1399 dx20 = _mm_sub_pd(ix2,jx0);
1400 dy20 = _mm_sub_pd(iy2,jy0);
1401 dz20 = _mm_sub_pd(iz2,jz0);
1402 dx21 = _mm_sub_pd(ix2,jx1);
1403 dy21 = _mm_sub_pd(iy2,jy1);
1404 dz21 = _mm_sub_pd(iz2,jz1);
1405 dx22 = _mm_sub_pd(ix2,jx2);
1406 dy22 = _mm_sub_pd(iy2,jy2);
1407 dz22 = _mm_sub_pd(iz2,jz2);
1409 /* Calculate squared distance and things based on it */
1410 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1411 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1412 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1413 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1414 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1415 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1416 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1417 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1418 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1420 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1421 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1422 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1423 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1424 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1425 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1426 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1427 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1428 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1430 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1431 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1432 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1433 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1434 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1435 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1436 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1437 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1438 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1440 fjx0 = _mm_setzero_pd();
1441 fjy0 = _mm_setzero_pd();
1442 fjz0 = _mm_setzero_pd();
1443 fjx1 = _mm_setzero_pd();
1444 fjy1 = _mm_setzero_pd();
1445 fjz1 = _mm_setzero_pd();
1446 fjx2 = _mm_setzero_pd();
1447 fjy2 = _mm_setzero_pd();
1448 fjz2 = _mm_setzero_pd();
1450 /**************************
1451 * CALCULATE INTERACTIONS *
1452 **************************/
1454 /* REACTION-FIELD ELECTROSTATICS */
1455 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1457 /* LENNARD-JONES DISPERSION/REPULSION */
1459 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1460 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1462 fscal = _mm_add_pd(felec,fvdw);
1464 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1466 /* Calculate temporary vectorial force */
1467 tx = _mm_mul_pd(fscal,dx00);
1468 ty = _mm_mul_pd(fscal,dy00);
1469 tz = _mm_mul_pd(fscal,dz00);
1471 /* Update vectorial force */
1472 fix0 = _mm_add_pd(fix0,tx);
1473 fiy0 = _mm_add_pd(fiy0,ty);
1474 fiz0 = _mm_add_pd(fiz0,tz);
1476 fjx0 = _mm_add_pd(fjx0,tx);
1477 fjy0 = _mm_add_pd(fjy0,ty);
1478 fjz0 = _mm_add_pd(fjz0,tz);
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1484 /* REACTION-FIELD ELECTROSTATICS */
1485 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1489 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1491 /* Calculate temporary vectorial force */
1492 tx = _mm_mul_pd(fscal,dx01);
1493 ty = _mm_mul_pd(fscal,dy01);
1494 tz = _mm_mul_pd(fscal,dz01);
1496 /* Update vectorial force */
1497 fix0 = _mm_add_pd(fix0,tx);
1498 fiy0 = _mm_add_pd(fiy0,ty);
1499 fiz0 = _mm_add_pd(fiz0,tz);
1501 fjx1 = _mm_add_pd(fjx1,tx);
1502 fjy1 = _mm_add_pd(fjy1,ty);
1503 fjz1 = _mm_add_pd(fjz1,tz);
1505 /**************************
1506 * CALCULATE INTERACTIONS *
1507 **************************/
1509 /* REACTION-FIELD ELECTROSTATICS */
1510 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1514 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1516 /* Calculate temporary vectorial force */
1517 tx = _mm_mul_pd(fscal,dx02);
1518 ty = _mm_mul_pd(fscal,dy02);
1519 tz = _mm_mul_pd(fscal,dz02);
1521 /* Update vectorial force */
1522 fix0 = _mm_add_pd(fix0,tx);
1523 fiy0 = _mm_add_pd(fiy0,ty);
1524 fiz0 = _mm_add_pd(fiz0,tz);
1526 fjx2 = _mm_add_pd(fjx2,tx);
1527 fjy2 = _mm_add_pd(fjy2,ty);
1528 fjz2 = _mm_add_pd(fjz2,tz);
1530 /**************************
1531 * CALCULATE INTERACTIONS *
1532 **************************/
1534 /* REACTION-FIELD ELECTROSTATICS */
1535 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1541 /* Calculate temporary vectorial force */
1542 tx = _mm_mul_pd(fscal,dx10);
1543 ty = _mm_mul_pd(fscal,dy10);
1544 tz = _mm_mul_pd(fscal,dz10);
1546 /* Update vectorial force */
1547 fix1 = _mm_add_pd(fix1,tx);
1548 fiy1 = _mm_add_pd(fiy1,ty);
1549 fiz1 = _mm_add_pd(fiz1,tz);
1551 fjx0 = _mm_add_pd(fjx0,tx);
1552 fjy0 = _mm_add_pd(fjy0,ty);
1553 fjz0 = _mm_add_pd(fjz0,tz);
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 /* REACTION-FIELD ELECTROSTATICS */
1560 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1564 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1566 /* Calculate temporary vectorial force */
1567 tx = _mm_mul_pd(fscal,dx11);
1568 ty = _mm_mul_pd(fscal,dy11);
1569 tz = _mm_mul_pd(fscal,dz11);
1571 /* Update vectorial force */
1572 fix1 = _mm_add_pd(fix1,tx);
1573 fiy1 = _mm_add_pd(fiy1,ty);
1574 fiz1 = _mm_add_pd(fiz1,tz);
1576 fjx1 = _mm_add_pd(fjx1,tx);
1577 fjy1 = _mm_add_pd(fjy1,ty);
1578 fjz1 = _mm_add_pd(fjz1,tz);
1580 /**************************
1581 * CALCULATE INTERACTIONS *
1582 **************************/
1584 /* REACTION-FIELD ELECTROSTATICS */
1585 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1589 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1591 /* Calculate temporary vectorial force */
1592 tx = _mm_mul_pd(fscal,dx12);
1593 ty = _mm_mul_pd(fscal,dy12);
1594 tz = _mm_mul_pd(fscal,dz12);
1596 /* Update vectorial force */
1597 fix1 = _mm_add_pd(fix1,tx);
1598 fiy1 = _mm_add_pd(fiy1,ty);
1599 fiz1 = _mm_add_pd(fiz1,tz);
1601 fjx2 = _mm_add_pd(fjx2,tx);
1602 fjy2 = _mm_add_pd(fjy2,ty);
1603 fjz2 = _mm_add_pd(fjz2,tz);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 /* REACTION-FIELD ELECTROSTATICS */
1610 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1614 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1616 /* Calculate temporary vectorial force */
1617 tx = _mm_mul_pd(fscal,dx20);
1618 ty = _mm_mul_pd(fscal,dy20);
1619 tz = _mm_mul_pd(fscal,dz20);
1621 /* Update vectorial force */
1622 fix2 = _mm_add_pd(fix2,tx);
1623 fiy2 = _mm_add_pd(fiy2,ty);
1624 fiz2 = _mm_add_pd(fiz2,tz);
1626 fjx0 = _mm_add_pd(fjx0,tx);
1627 fjy0 = _mm_add_pd(fjy0,ty);
1628 fjz0 = _mm_add_pd(fjz0,tz);
1630 /**************************
1631 * CALCULATE INTERACTIONS *
1632 **************************/
1634 /* REACTION-FIELD ELECTROSTATICS */
1635 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1639 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1641 /* Calculate temporary vectorial force */
1642 tx = _mm_mul_pd(fscal,dx21);
1643 ty = _mm_mul_pd(fscal,dy21);
1644 tz = _mm_mul_pd(fscal,dz21);
1646 /* Update vectorial force */
1647 fix2 = _mm_add_pd(fix2,tx);
1648 fiy2 = _mm_add_pd(fiy2,ty);
1649 fiz2 = _mm_add_pd(fiz2,tz);
1651 fjx1 = _mm_add_pd(fjx1,tx);
1652 fjy1 = _mm_add_pd(fjy1,ty);
1653 fjz1 = _mm_add_pd(fjz1,tz);
1655 /**************************
1656 * CALCULATE INTERACTIONS *
1657 **************************/
1659 /* REACTION-FIELD ELECTROSTATICS */
1660 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1664 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1666 /* Calculate temporary vectorial force */
1667 tx = _mm_mul_pd(fscal,dx22);
1668 ty = _mm_mul_pd(fscal,dy22);
1669 tz = _mm_mul_pd(fscal,dz22);
1671 /* Update vectorial force */
1672 fix2 = _mm_add_pd(fix2,tx);
1673 fiy2 = _mm_add_pd(fiy2,ty);
1674 fiz2 = _mm_add_pd(fiz2,tz);
1676 fjx2 = _mm_add_pd(fjx2,tx);
1677 fjy2 = _mm_add_pd(fjy2,ty);
1678 fjz2 = _mm_add_pd(fjz2,tz);
1680 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1682 /* Inner loop uses 250 flops */
1685 /* End of innermost loop */
1687 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1688 f+i_coord_offset,fshift+i_shift_offset);
1690 /* Increment number of inner iterations */
1691 inneriter += j_index_end - j_index_start;
1693 /* Outer loop uses 18 flops */
1696 /* Increment number of outer iterations */
1699 /* Update outer/inner flops */
1701 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);