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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
110 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
112 __m128i ifour = _mm_set1_epi32(4);
113 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
115 __m128d dummy_mask,cutoff_mask;
116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
117 __m128d one = _mm_set1_pd(1.0);
118 __m128d two = _mm_set1_pd(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_pd(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_vdw->data;
137 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 jq0 = _mm_set1_pd(charge[inr+0]);
147 jq1 = _mm_set1_pd(charge[inr+1]);
148 jq2 = _mm_set1_pd(charge[inr+2]);
149 vdwjidx0A = 2*vdwtype[inr+0];
150 qq00 = _mm_mul_pd(iq0,jq0);
151 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq01 = _mm_mul_pd(iq0,jq1);
154 qq02 = _mm_mul_pd(iq0,jq2);
155 qq10 = _mm_mul_pd(iq1,jq0);
156 qq11 = _mm_mul_pd(iq1,jq1);
157 qq12 = _mm_mul_pd(iq1,jq2);
158 qq20 = _mm_mul_pd(iq2,jq0);
159 qq21 = _mm_mul_pd(iq2,jq1);
160 qq22 = _mm_mul_pd(iq2,jq2);
162 /* Avoid stupid compiler warnings */
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
186 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
188 fix0 = _mm_setzero_pd();
189 fiy0 = _mm_setzero_pd();
190 fiz0 = _mm_setzero_pd();
191 fix1 = _mm_setzero_pd();
192 fiy1 = _mm_setzero_pd();
193 fiz1 = _mm_setzero_pd();
194 fix2 = _mm_setzero_pd();
195 fiy2 = _mm_setzero_pd();
196 fiz2 = _mm_setzero_pd();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_pd();
200 vvdwsum = _mm_setzero_pd();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
206 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
212 /* load j atom coordinates */
213 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
216 /* Calculate displacement vector */
217 dx00 = _mm_sub_pd(ix0,jx0);
218 dy00 = _mm_sub_pd(iy0,jy0);
219 dz00 = _mm_sub_pd(iz0,jz0);
220 dx01 = _mm_sub_pd(ix0,jx1);
221 dy01 = _mm_sub_pd(iy0,jy1);
222 dz01 = _mm_sub_pd(iz0,jz1);
223 dx02 = _mm_sub_pd(ix0,jx2);
224 dy02 = _mm_sub_pd(iy0,jy2);
225 dz02 = _mm_sub_pd(iz0,jz2);
226 dx10 = _mm_sub_pd(ix1,jx0);
227 dy10 = _mm_sub_pd(iy1,jy0);
228 dz10 = _mm_sub_pd(iz1,jz0);
229 dx11 = _mm_sub_pd(ix1,jx1);
230 dy11 = _mm_sub_pd(iy1,jy1);
231 dz11 = _mm_sub_pd(iz1,jz1);
232 dx12 = _mm_sub_pd(ix1,jx2);
233 dy12 = _mm_sub_pd(iy1,jy2);
234 dz12 = _mm_sub_pd(iz1,jz2);
235 dx20 = _mm_sub_pd(ix2,jx0);
236 dy20 = _mm_sub_pd(iy2,jy0);
237 dz20 = _mm_sub_pd(iz2,jz0);
238 dx21 = _mm_sub_pd(ix2,jx1);
239 dy21 = _mm_sub_pd(iy2,jy1);
240 dz21 = _mm_sub_pd(iz2,jz1);
241 dx22 = _mm_sub_pd(ix2,jx2);
242 dy22 = _mm_sub_pd(iy2,jy2);
243 dz22 = _mm_sub_pd(iz2,jz2);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
247 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
248 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
249 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
250 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
252 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
253 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
256 rinv00 = gmx_mm_invsqrt_pd(rsq00);
257 rinv01 = gmx_mm_invsqrt_pd(rsq01);
258 rinv02 = gmx_mm_invsqrt_pd(rsq02);
259 rinv10 = gmx_mm_invsqrt_pd(rsq10);
260 rinv11 = gmx_mm_invsqrt_pd(rsq11);
261 rinv12 = gmx_mm_invsqrt_pd(rsq12);
262 rinv20 = gmx_mm_invsqrt_pd(rsq20);
263 rinv21 = gmx_mm_invsqrt_pd(rsq21);
264 rinv22 = gmx_mm_invsqrt_pd(rsq22);
266 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
267 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
268 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
269 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
270 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
271 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
272 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
273 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
274 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
276 fjx0 = _mm_setzero_pd();
277 fjy0 = _mm_setzero_pd();
278 fjz0 = _mm_setzero_pd();
279 fjx1 = _mm_setzero_pd();
280 fjy1 = _mm_setzero_pd();
281 fjz1 = _mm_setzero_pd();
282 fjx2 = _mm_setzero_pd();
283 fjy2 = _mm_setzero_pd();
284 fjz2 = _mm_setzero_pd();
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r00 = _mm_mul_pd(rsq00,rinv00);
292 /* Calculate table index by multiplying r with table scale and truncate to integer */
293 rt = _mm_mul_pd(r00,vftabscale);
294 vfitab = _mm_cvttpd_epi32(rt);
296 vfeps = _mm_frcz_pd(rt);
298 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
300 twovfeps = _mm_add_pd(vfeps,vfeps);
301 vfitab = _mm_slli_epi32(vfitab,3);
303 /* COULOMB ELECTROSTATICS */
304 velec = _mm_mul_pd(qq00,rinv00);
305 felec = _mm_mul_pd(velec,rinvsq00);
307 /* CUBIC SPLINE TABLE DISPERSION */
308 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
309 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
310 GMX_MM_TRANSPOSE2_PD(Y,F);
311 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
312 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
313 GMX_MM_TRANSPOSE2_PD(G,H);
314 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
315 VV = _mm_macc_pd(vfeps,Fp,Y);
316 vvdw6 = _mm_mul_pd(c6_00,VV);
317 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
318 fvdw6 = _mm_mul_pd(c6_00,FF);
320 /* CUBIC SPLINE TABLE REPULSION */
321 vfitab = _mm_add_epi32(vfitab,ifour);
322 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
323 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
324 GMX_MM_TRANSPOSE2_PD(Y,F);
325 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
326 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
327 GMX_MM_TRANSPOSE2_PD(G,H);
328 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
329 VV = _mm_macc_pd(vfeps,Fp,Y);
330 vvdw12 = _mm_mul_pd(c12_00,VV);
331 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
332 fvdw12 = _mm_mul_pd(c12_00,FF);
333 vvdw = _mm_add_pd(vvdw12,vvdw6);
334 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velecsum = _mm_add_pd(velecsum,velec);
338 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
340 fscal = _mm_add_pd(felec,fvdw);
342 /* Update vectorial force */
343 fix0 = _mm_macc_pd(dx00,fscal,fix0);
344 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
345 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
347 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
348 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
349 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 /* COULOMB ELECTROSTATICS */
356 velec = _mm_mul_pd(qq01,rinv01);
357 felec = _mm_mul_pd(velec,rinvsq01);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_pd(velecsum,velec);
364 /* Update vectorial force */
365 fix0 = _mm_macc_pd(dx01,fscal,fix0);
366 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
367 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
369 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
370 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
371 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* COULOMB ELECTROSTATICS */
378 velec = _mm_mul_pd(qq02,rinv02);
379 felec = _mm_mul_pd(velec,rinvsq02);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm_add_pd(velecsum,velec);
386 /* Update vectorial force */
387 fix0 = _mm_macc_pd(dx02,fscal,fix0);
388 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
389 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
391 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
392 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
393 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* COULOMB ELECTROSTATICS */
400 velec = _mm_mul_pd(qq10,rinv10);
401 felec = _mm_mul_pd(velec,rinvsq10);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velecsum = _mm_add_pd(velecsum,velec);
408 /* Update vectorial force */
409 fix1 = _mm_macc_pd(dx10,fscal,fix1);
410 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
411 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
413 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
414 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
415 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* COULOMB ELECTROSTATICS */
422 velec = _mm_mul_pd(qq11,rinv11);
423 felec = _mm_mul_pd(velec,rinvsq11);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _mm_add_pd(velecsum,velec);
430 /* Update vectorial force */
431 fix1 = _mm_macc_pd(dx11,fscal,fix1);
432 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
433 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
435 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
436 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
437 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* COULOMB ELECTROSTATICS */
444 velec = _mm_mul_pd(qq12,rinv12);
445 felec = _mm_mul_pd(velec,rinvsq12);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm_add_pd(velecsum,velec);
452 /* Update vectorial force */
453 fix1 = _mm_macc_pd(dx12,fscal,fix1);
454 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
455 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
457 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
458 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
459 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* COULOMB ELECTROSTATICS */
466 velec = _mm_mul_pd(qq20,rinv20);
467 felec = _mm_mul_pd(velec,rinvsq20);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm_add_pd(velecsum,velec);
474 /* Update vectorial force */
475 fix2 = _mm_macc_pd(dx20,fscal,fix2);
476 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
477 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
479 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
480 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
481 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 /* COULOMB ELECTROSTATICS */
488 velec = _mm_mul_pd(qq21,rinv21);
489 felec = _mm_mul_pd(velec,rinvsq21);
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _mm_add_pd(velecsum,velec);
496 /* Update vectorial force */
497 fix2 = _mm_macc_pd(dx21,fscal,fix2);
498 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
499 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
501 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
502 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
503 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 /* COULOMB ELECTROSTATICS */
510 velec = _mm_mul_pd(qq22,rinv22);
511 felec = _mm_mul_pd(velec,rinvsq22);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velecsum = _mm_add_pd(velecsum,velec);
518 /* Update vectorial force */
519 fix2 = _mm_macc_pd(dx22,fscal,fix2);
520 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
521 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
523 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
524 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
525 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
527 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
529 /* Inner loop uses 314 flops */
536 j_coord_offsetA = DIM*jnrA;
538 /* load j atom coordinates */
539 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
540 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
542 /* Calculate displacement vector */
543 dx00 = _mm_sub_pd(ix0,jx0);
544 dy00 = _mm_sub_pd(iy0,jy0);
545 dz00 = _mm_sub_pd(iz0,jz0);
546 dx01 = _mm_sub_pd(ix0,jx1);
547 dy01 = _mm_sub_pd(iy0,jy1);
548 dz01 = _mm_sub_pd(iz0,jz1);
549 dx02 = _mm_sub_pd(ix0,jx2);
550 dy02 = _mm_sub_pd(iy0,jy2);
551 dz02 = _mm_sub_pd(iz0,jz2);
552 dx10 = _mm_sub_pd(ix1,jx0);
553 dy10 = _mm_sub_pd(iy1,jy0);
554 dz10 = _mm_sub_pd(iz1,jz0);
555 dx11 = _mm_sub_pd(ix1,jx1);
556 dy11 = _mm_sub_pd(iy1,jy1);
557 dz11 = _mm_sub_pd(iz1,jz1);
558 dx12 = _mm_sub_pd(ix1,jx2);
559 dy12 = _mm_sub_pd(iy1,jy2);
560 dz12 = _mm_sub_pd(iz1,jz2);
561 dx20 = _mm_sub_pd(ix2,jx0);
562 dy20 = _mm_sub_pd(iy2,jy0);
563 dz20 = _mm_sub_pd(iz2,jz0);
564 dx21 = _mm_sub_pd(ix2,jx1);
565 dy21 = _mm_sub_pd(iy2,jy1);
566 dz21 = _mm_sub_pd(iz2,jz1);
567 dx22 = _mm_sub_pd(ix2,jx2);
568 dy22 = _mm_sub_pd(iy2,jy2);
569 dz22 = _mm_sub_pd(iz2,jz2);
571 /* Calculate squared distance and things based on it */
572 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
573 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
574 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
575 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
576 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
577 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
578 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
579 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
580 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
582 rinv00 = gmx_mm_invsqrt_pd(rsq00);
583 rinv01 = gmx_mm_invsqrt_pd(rsq01);
584 rinv02 = gmx_mm_invsqrt_pd(rsq02);
585 rinv10 = gmx_mm_invsqrt_pd(rsq10);
586 rinv11 = gmx_mm_invsqrt_pd(rsq11);
587 rinv12 = gmx_mm_invsqrt_pd(rsq12);
588 rinv20 = gmx_mm_invsqrt_pd(rsq20);
589 rinv21 = gmx_mm_invsqrt_pd(rsq21);
590 rinv22 = gmx_mm_invsqrt_pd(rsq22);
592 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
593 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
594 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
595 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
596 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
597 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
598 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
599 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
600 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
602 fjx0 = _mm_setzero_pd();
603 fjy0 = _mm_setzero_pd();
604 fjz0 = _mm_setzero_pd();
605 fjx1 = _mm_setzero_pd();
606 fjy1 = _mm_setzero_pd();
607 fjz1 = _mm_setzero_pd();
608 fjx2 = _mm_setzero_pd();
609 fjy2 = _mm_setzero_pd();
610 fjz2 = _mm_setzero_pd();
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 r00 = _mm_mul_pd(rsq00,rinv00);
618 /* Calculate table index by multiplying r with table scale and truncate to integer */
619 rt = _mm_mul_pd(r00,vftabscale);
620 vfitab = _mm_cvttpd_epi32(rt);
622 vfeps = _mm_frcz_pd(rt);
624 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
626 twovfeps = _mm_add_pd(vfeps,vfeps);
627 vfitab = _mm_slli_epi32(vfitab,3);
629 /* COULOMB ELECTROSTATICS */
630 velec = _mm_mul_pd(qq00,rinv00);
631 felec = _mm_mul_pd(velec,rinvsq00);
633 /* CUBIC SPLINE TABLE DISPERSION */
634 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
635 F = _mm_setzero_pd();
636 GMX_MM_TRANSPOSE2_PD(Y,F);
637 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
638 H = _mm_setzero_pd();
639 GMX_MM_TRANSPOSE2_PD(G,H);
640 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
641 VV = _mm_macc_pd(vfeps,Fp,Y);
642 vvdw6 = _mm_mul_pd(c6_00,VV);
643 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
644 fvdw6 = _mm_mul_pd(c6_00,FF);
646 /* CUBIC SPLINE TABLE REPULSION */
647 vfitab = _mm_add_epi32(vfitab,ifour);
648 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
649 F = _mm_setzero_pd();
650 GMX_MM_TRANSPOSE2_PD(Y,F);
651 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
652 H = _mm_setzero_pd();
653 GMX_MM_TRANSPOSE2_PD(G,H);
654 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
655 VV = _mm_macc_pd(vfeps,Fp,Y);
656 vvdw12 = _mm_mul_pd(c12_00,VV);
657 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
658 fvdw12 = _mm_mul_pd(c12_00,FF);
659 vvdw = _mm_add_pd(vvdw12,vvdw6);
660 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
664 velecsum = _mm_add_pd(velecsum,velec);
665 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
666 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
668 fscal = _mm_add_pd(felec,fvdw);
670 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
672 /* Update vectorial force */
673 fix0 = _mm_macc_pd(dx00,fscal,fix0);
674 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
675 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
677 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
678 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
679 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 /* COULOMB ELECTROSTATICS */
686 velec = _mm_mul_pd(qq01,rinv01);
687 felec = _mm_mul_pd(velec,rinvsq01);
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
691 velecsum = _mm_add_pd(velecsum,velec);
695 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
697 /* Update vectorial force */
698 fix0 = _mm_macc_pd(dx01,fscal,fix0);
699 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
700 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
702 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
703 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
704 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 /* COULOMB ELECTROSTATICS */
711 velec = _mm_mul_pd(qq02,rinv02);
712 felec = _mm_mul_pd(velec,rinvsq02);
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
716 velecsum = _mm_add_pd(velecsum,velec);
720 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
722 /* Update vectorial force */
723 fix0 = _mm_macc_pd(dx02,fscal,fix0);
724 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
725 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
727 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
728 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
729 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 /* COULOMB ELECTROSTATICS */
736 velec = _mm_mul_pd(qq10,rinv10);
737 felec = _mm_mul_pd(velec,rinvsq10);
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
741 velecsum = _mm_add_pd(velecsum,velec);
745 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
747 /* Update vectorial force */
748 fix1 = _mm_macc_pd(dx10,fscal,fix1);
749 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
750 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
752 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
753 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
754 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 /* COULOMB ELECTROSTATICS */
761 velec = _mm_mul_pd(qq11,rinv11);
762 felec = _mm_mul_pd(velec,rinvsq11);
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
766 velecsum = _mm_add_pd(velecsum,velec);
770 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
772 /* Update vectorial force */
773 fix1 = _mm_macc_pd(dx11,fscal,fix1);
774 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
775 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
777 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
778 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
779 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* COULOMB ELECTROSTATICS */
786 velec = _mm_mul_pd(qq12,rinv12);
787 felec = _mm_mul_pd(velec,rinvsq12);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
791 velecsum = _mm_add_pd(velecsum,velec);
795 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
797 /* Update vectorial force */
798 fix1 = _mm_macc_pd(dx12,fscal,fix1);
799 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
800 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
802 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
803 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
804 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 /* COULOMB ELECTROSTATICS */
811 velec = _mm_mul_pd(qq20,rinv20);
812 felec = _mm_mul_pd(velec,rinvsq20);
814 /* Update potential sum for this i atom from the interaction with this j atom. */
815 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
816 velecsum = _mm_add_pd(velecsum,velec);
820 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
822 /* Update vectorial force */
823 fix2 = _mm_macc_pd(dx20,fscal,fix2);
824 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
825 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
827 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
828 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
829 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 /* COULOMB ELECTROSTATICS */
836 velec = _mm_mul_pd(qq21,rinv21);
837 felec = _mm_mul_pd(velec,rinvsq21);
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
841 velecsum = _mm_add_pd(velecsum,velec);
845 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
847 /* Update vectorial force */
848 fix2 = _mm_macc_pd(dx21,fscal,fix2);
849 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
850 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
852 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
853 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
854 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 /* COULOMB ELECTROSTATICS */
861 velec = _mm_mul_pd(qq22,rinv22);
862 felec = _mm_mul_pd(velec,rinvsq22);
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
866 velecsum = _mm_add_pd(velecsum,velec);
870 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
872 /* Update vectorial force */
873 fix2 = _mm_macc_pd(dx22,fscal,fix2);
874 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
875 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
877 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
878 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
879 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
881 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
883 /* Inner loop uses 314 flops */
886 /* End of innermost loop */
888 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
889 f+i_coord_offset,fshift+i_shift_offset);
892 /* Update potential energies */
893 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
894 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
896 /* Increment number of inner iterations */
897 inneriter += j_index_end - j_index_start;
899 /* Outer loop uses 20 flops */
902 /* Increment number of outer iterations */
905 /* Update outer/inner flops */
907 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*314);
910 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_double
911 * Electrostatics interaction: Coulomb
912 * VdW interaction: CubicSplineTable
913 * Geometry: Water3-Water3
914 * Calculate force/pot: Force
917 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_double
918 (t_nblist * gmx_restrict nlist,
919 rvec * gmx_restrict xx,
920 rvec * gmx_restrict ff,
921 t_forcerec * gmx_restrict fr,
922 t_mdatoms * gmx_restrict mdatoms,
923 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
924 t_nrnb * gmx_restrict nrnb)
926 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
927 * just 0 for non-waters.
928 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
929 * jnr indices corresponding to data put in the four positions in the SIMD register.
931 int i_shift_offset,i_coord_offset,outeriter,inneriter;
932 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
934 int j_coord_offsetA,j_coord_offsetB;
935 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
937 real *shiftvec,*fshift,*x,*f;
938 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
940 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
942 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
944 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
945 int vdwjidx0A,vdwjidx0B;
946 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
947 int vdwjidx1A,vdwjidx1B;
948 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
949 int vdwjidx2A,vdwjidx2B;
950 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
951 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
952 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
953 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
954 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
955 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
956 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
957 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
958 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
959 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
960 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
963 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
966 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
967 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
969 __m128i ifour = _mm_set1_epi32(4);
970 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
972 __m128d dummy_mask,cutoff_mask;
973 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
974 __m128d one = _mm_set1_pd(1.0);
975 __m128d two = _mm_set1_pd(2.0);
981 jindex = nlist->jindex;
983 shiftidx = nlist->shift;
985 shiftvec = fr->shift_vec[0];
986 fshift = fr->fshift[0];
987 facel = _mm_set1_pd(fr->epsfac);
988 charge = mdatoms->chargeA;
989 nvdwtype = fr->ntype;
991 vdwtype = mdatoms->typeA;
993 vftab = kernel_data->table_vdw->data;
994 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
996 /* Setup water-specific parameters */
997 inr = nlist->iinr[0];
998 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
999 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1000 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1001 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1003 jq0 = _mm_set1_pd(charge[inr+0]);
1004 jq1 = _mm_set1_pd(charge[inr+1]);
1005 jq2 = _mm_set1_pd(charge[inr+2]);
1006 vdwjidx0A = 2*vdwtype[inr+0];
1007 qq00 = _mm_mul_pd(iq0,jq0);
1008 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1009 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1010 qq01 = _mm_mul_pd(iq0,jq1);
1011 qq02 = _mm_mul_pd(iq0,jq2);
1012 qq10 = _mm_mul_pd(iq1,jq0);
1013 qq11 = _mm_mul_pd(iq1,jq1);
1014 qq12 = _mm_mul_pd(iq1,jq2);
1015 qq20 = _mm_mul_pd(iq2,jq0);
1016 qq21 = _mm_mul_pd(iq2,jq1);
1017 qq22 = _mm_mul_pd(iq2,jq2);
1019 /* Avoid stupid compiler warnings */
1021 j_coord_offsetA = 0;
1022 j_coord_offsetB = 0;
1027 /* Start outer loop over neighborlists */
1028 for(iidx=0; iidx<nri; iidx++)
1030 /* Load shift vector for this list */
1031 i_shift_offset = DIM*shiftidx[iidx];
1033 /* Load limits for loop over neighbors */
1034 j_index_start = jindex[iidx];
1035 j_index_end = jindex[iidx+1];
1037 /* Get outer coordinate index */
1039 i_coord_offset = DIM*inr;
1041 /* Load i particle coords and add shift vector */
1042 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1043 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1045 fix0 = _mm_setzero_pd();
1046 fiy0 = _mm_setzero_pd();
1047 fiz0 = _mm_setzero_pd();
1048 fix1 = _mm_setzero_pd();
1049 fiy1 = _mm_setzero_pd();
1050 fiz1 = _mm_setzero_pd();
1051 fix2 = _mm_setzero_pd();
1052 fiy2 = _mm_setzero_pd();
1053 fiz2 = _mm_setzero_pd();
1055 /* Start inner kernel loop */
1056 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1059 /* Get j neighbor index, and coordinate index */
1061 jnrB = jjnr[jidx+1];
1062 j_coord_offsetA = DIM*jnrA;
1063 j_coord_offsetB = DIM*jnrB;
1065 /* load j atom coordinates */
1066 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1067 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1069 /* Calculate displacement vector */
1070 dx00 = _mm_sub_pd(ix0,jx0);
1071 dy00 = _mm_sub_pd(iy0,jy0);
1072 dz00 = _mm_sub_pd(iz0,jz0);
1073 dx01 = _mm_sub_pd(ix0,jx1);
1074 dy01 = _mm_sub_pd(iy0,jy1);
1075 dz01 = _mm_sub_pd(iz0,jz1);
1076 dx02 = _mm_sub_pd(ix0,jx2);
1077 dy02 = _mm_sub_pd(iy0,jy2);
1078 dz02 = _mm_sub_pd(iz0,jz2);
1079 dx10 = _mm_sub_pd(ix1,jx0);
1080 dy10 = _mm_sub_pd(iy1,jy0);
1081 dz10 = _mm_sub_pd(iz1,jz0);
1082 dx11 = _mm_sub_pd(ix1,jx1);
1083 dy11 = _mm_sub_pd(iy1,jy1);
1084 dz11 = _mm_sub_pd(iz1,jz1);
1085 dx12 = _mm_sub_pd(ix1,jx2);
1086 dy12 = _mm_sub_pd(iy1,jy2);
1087 dz12 = _mm_sub_pd(iz1,jz2);
1088 dx20 = _mm_sub_pd(ix2,jx0);
1089 dy20 = _mm_sub_pd(iy2,jy0);
1090 dz20 = _mm_sub_pd(iz2,jz0);
1091 dx21 = _mm_sub_pd(ix2,jx1);
1092 dy21 = _mm_sub_pd(iy2,jy1);
1093 dz21 = _mm_sub_pd(iz2,jz1);
1094 dx22 = _mm_sub_pd(ix2,jx2);
1095 dy22 = _mm_sub_pd(iy2,jy2);
1096 dz22 = _mm_sub_pd(iz2,jz2);
1098 /* Calculate squared distance and things based on it */
1099 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1100 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1101 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1102 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1103 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1104 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1105 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1106 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1107 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1109 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1110 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1111 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1112 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1113 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1114 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1115 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1116 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1117 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1119 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1120 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1121 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1122 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1123 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1124 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1125 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1126 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1127 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1129 fjx0 = _mm_setzero_pd();
1130 fjy0 = _mm_setzero_pd();
1131 fjz0 = _mm_setzero_pd();
1132 fjx1 = _mm_setzero_pd();
1133 fjy1 = _mm_setzero_pd();
1134 fjz1 = _mm_setzero_pd();
1135 fjx2 = _mm_setzero_pd();
1136 fjy2 = _mm_setzero_pd();
1137 fjz2 = _mm_setzero_pd();
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 r00 = _mm_mul_pd(rsq00,rinv00);
1145 /* Calculate table index by multiplying r with table scale and truncate to integer */
1146 rt = _mm_mul_pd(r00,vftabscale);
1147 vfitab = _mm_cvttpd_epi32(rt);
1149 vfeps = _mm_frcz_pd(rt);
1151 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1153 twovfeps = _mm_add_pd(vfeps,vfeps);
1154 vfitab = _mm_slli_epi32(vfitab,3);
1156 /* COULOMB ELECTROSTATICS */
1157 velec = _mm_mul_pd(qq00,rinv00);
1158 felec = _mm_mul_pd(velec,rinvsq00);
1160 /* CUBIC SPLINE TABLE DISPERSION */
1161 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1162 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1163 GMX_MM_TRANSPOSE2_PD(Y,F);
1164 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1165 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1166 GMX_MM_TRANSPOSE2_PD(G,H);
1167 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1168 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1169 fvdw6 = _mm_mul_pd(c6_00,FF);
1171 /* CUBIC SPLINE TABLE REPULSION */
1172 vfitab = _mm_add_epi32(vfitab,ifour);
1173 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1174 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1175 GMX_MM_TRANSPOSE2_PD(Y,F);
1176 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1177 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1178 GMX_MM_TRANSPOSE2_PD(G,H);
1179 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1180 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1181 fvdw12 = _mm_mul_pd(c12_00,FF);
1182 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1184 fscal = _mm_add_pd(felec,fvdw);
1186 /* Update vectorial force */
1187 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1188 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1189 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1191 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1192 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1193 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 /* COULOMB ELECTROSTATICS */
1200 velec = _mm_mul_pd(qq01,rinv01);
1201 felec = _mm_mul_pd(velec,rinvsq01);
1205 /* Update vectorial force */
1206 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1207 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1208 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1210 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1211 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1212 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1214 /**************************
1215 * CALCULATE INTERACTIONS *
1216 **************************/
1218 /* COULOMB ELECTROSTATICS */
1219 velec = _mm_mul_pd(qq02,rinv02);
1220 felec = _mm_mul_pd(velec,rinvsq02);
1224 /* Update vectorial force */
1225 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1226 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1227 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1229 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1230 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1231 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 /* COULOMB ELECTROSTATICS */
1238 velec = _mm_mul_pd(qq10,rinv10);
1239 felec = _mm_mul_pd(velec,rinvsq10);
1243 /* Update vectorial force */
1244 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1245 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1246 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1248 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1249 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1250 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1252 /**************************
1253 * CALCULATE INTERACTIONS *
1254 **************************/
1256 /* COULOMB ELECTROSTATICS */
1257 velec = _mm_mul_pd(qq11,rinv11);
1258 felec = _mm_mul_pd(velec,rinvsq11);
1262 /* Update vectorial force */
1263 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1264 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1265 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1267 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1268 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1269 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 /* COULOMB ELECTROSTATICS */
1276 velec = _mm_mul_pd(qq12,rinv12);
1277 felec = _mm_mul_pd(velec,rinvsq12);
1281 /* Update vectorial force */
1282 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1283 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1284 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1286 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1287 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1288 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* COULOMB ELECTROSTATICS */
1295 velec = _mm_mul_pd(qq20,rinv20);
1296 felec = _mm_mul_pd(velec,rinvsq20);
1300 /* Update vectorial force */
1301 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1302 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1303 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1305 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1306 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1307 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 /* COULOMB ELECTROSTATICS */
1314 velec = _mm_mul_pd(qq21,rinv21);
1315 felec = _mm_mul_pd(velec,rinvsq21);
1319 /* Update vectorial force */
1320 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1321 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1322 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1324 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1325 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1326 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1328 /**************************
1329 * CALCULATE INTERACTIONS *
1330 **************************/
1332 /* COULOMB ELECTROSTATICS */
1333 velec = _mm_mul_pd(qq22,rinv22);
1334 felec = _mm_mul_pd(velec,rinvsq22);
1338 /* Update vectorial force */
1339 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1340 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1341 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1343 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1344 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1345 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1347 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1349 /* Inner loop uses 297 flops */
1352 if(jidx<j_index_end)
1356 j_coord_offsetA = DIM*jnrA;
1358 /* load j atom coordinates */
1359 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1360 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1362 /* Calculate displacement vector */
1363 dx00 = _mm_sub_pd(ix0,jx0);
1364 dy00 = _mm_sub_pd(iy0,jy0);
1365 dz00 = _mm_sub_pd(iz0,jz0);
1366 dx01 = _mm_sub_pd(ix0,jx1);
1367 dy01 = _mm_sub_pd(iy0,jy1);
1368 dz01 = _mm_sub_pd(iz0,jz1);
1369 dx02 = _mm_sub_pd(ix0,jx2);
1370 dy02 = _mm_sub_pd(iy0,jy2);
1371 dz02 = _mm_sub_pd(iz0,jz2);
1372 dx10 = _mm_sub_pd(ix1,jx0);
1373 dy10 = _mm_sub_pd(iy1,jy0);
1374 dz10 = _mm_sub_pd(iz1,jz0);
1375 dx11 = _mm_sub_pd(ix1,jx1);
1376 dy11 = _mm_sub_pd(iy1,jy1);
1377 dz11 = _mm_sub_pd(iz1,jz1);
1378 dx12 = _mm_sub_pd(ix1,jx2);
1379 dy12 = _mm_sub_pd(iy1,jy2);
1380 dz12 = _mm_sub_pd(iz1,jz2);
1381 dx20 = _mm_sub_pd(ix2,jx0);
1382 dy20 = _mm_sub_pd(iy2,jy0);
1383 dz20 = _mm_sub_pd(iz2,jz0);
1384 dx21 = _mm_sub_pd(ix2,jx1);
1385 dy21 = _mm_sub_pd(iy2,jy1);
1386 dz21 = _mm_sub_pd(iz2,jz1);
1387 dx22 = _mm_sub_pd(ix2,jx2);
1388 dy22 = _mm_sub_pd(iy2,jy2);
1389 dz22 = _mm_sub_pd(iz2,jz2);
1391 /* Calculate squared distance and things based on it */
1392 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1393 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1394 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1395 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1396 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1397 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1398 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1399 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1400 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1402 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1403 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1404 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1405 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1406 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1407 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1408 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1409 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1410 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1412 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1413 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1414 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1415 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1416 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1417 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1418 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1419 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1420 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1422 fjx0 = _mm_setzero_pd();
1423 fjy0 = _mm_setzero_pd();
1424 fjz0 = _mm_setzero_pd();
1425 fjx1 = _mm_setzero_pd();
1426 fjy1 = _mm_setzero_pd();
1427 fjz1 = _mm_setzero_pd();
1428 fjx2 = _mm_setzero_pd();
1429 fjy2 = _mm_setzero_pd();
1430 fjz2 = _mm_setzero_pd();
1432 /**************************
1433 * CALCULATE INTERACTIONS *
1434 **************************/
1436 r00 = _mm_mul_pd(rsq00,rinv00);
1438 /* Calculate table index by multiplying r with table scale and truncate to integer */
1439 rt = _mm_mul_pd(r00,vftabscale);
1440 vfitab = _mm_cvttpd_epi32(rt);
1442 vfeps = _mm_frcz_pd(rt);
1444 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1446 twovfeps = _mm_add_pd(vfeps,vfeps);
1447 vfitab = _mm_slli_epi32(vfitab,3);
1449 /* COULOMB ELECTROSTATICS */
1450 velec = _mm_mul_pd(qq00,rinv00);
1451 felec = _mm_mul_pd(velec,rinvsq00);
1453 /* CUBIC SPLINE TABLE DISPERSION */
1454 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1455 F = _mm_setzero_pd();
1456 GMX_MM_TRANSPOSE2_PD(Y,F);
1457 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1458 H = _mm_setzero_pd();
1459 GMX_MM_TRANSPOSE2_PD(G,H);
1460 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1461 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1462 fvdw6 = _mm_mul_pd(c6_00,FF);
1464 /* CUBIC SPLINE TABLE REPULSION */
1465 vfitab = _mm_add_epi32(vfitab,ifour);
1466 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1467 F = _mm_setzero_pd();
1468 GMX_MM_TRANSPOSE2_PD(Y,F);
1469 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1470 H = _mm_setzero_pd();
1471 GMX_MM_TRANSPOSE2_PD(G,H);
1472 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1473 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1474 fvdw12 = _mm_mul_pd(c12_00,FF);
1475 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1477 fscal = _mm_add_pd(felec,fvdw);
1479 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1481 /* Update vectorial force */
1482 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1483 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1484 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1486 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1487 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1488 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1490 /**************************
1491 * CALCULATE INTERACTIONS *
1492 **************************/
1494 /* COULOMB ELECTROSTATICS */
1495 velec = _mm_mul_pd(qq01,rinv01);
1496 felec = _mm_mul_pd(velec,rinvsq01);
1500 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1502 /* Update vectorial force */
1503 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1504 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1505 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1507 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1508 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1509 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1511 /**************************
1512 * CALCULATE INTERACTIONS *
1513 **************************/
1515 /* COULOMB ELECTROSTATICS */
1516 velec = _mm_mul_pd(qq02,rinv02);
1517 felec = _mm_mul_pd(velec,rinvsq02);
1521 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1523 /* Update vectorial force */
1524 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1525 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1526 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1528 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1529 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1530 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 /* COULOMB ELECTROSTATICS */
1537 velec = _mm_mul_pd(qq10,rinv10);
1538 felec = _mm_mul_pd(velec,rinvsq10);
1542 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1544 /* Update vectorial force */
1545 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1546 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1547 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1549 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1550 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1551 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1553 /**************************
1554 * CALCULATE INTERACTIONS *
1555 **************************/
1557 /* COULOMB ELECTROSTATICS */
1558 velec = _mm_mul_pd(qq11,rinv11);
1559 felec = _mm_mul_pd(velec,rinvsq11);
1563 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1565 /* Update vectorial force */
1566 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1567 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1568 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1570 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1571 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1572 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 /* COULOMB ELECTROSTATICS */
1579 velec = _mm_mul_pd(qq12,rinv12);
1580 felec = _mm_mul_pd(velec,rinvsq12);
1584 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1586 /* Update vectorial force */
1587 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1588 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1589 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1591 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1592 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1593 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 /* COULOMB ELECTROSTATICS */
1600 velec = _mm_mul_pd(qq20,rinv20);
1601 felec = _mm_mul_pd(velec,rinvsq20);
1605 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1607 /* Update vectorial force */
1608 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1609 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1610 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1612 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1613 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1614 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 /* COULOMB ELECTROSTATICS */
1621 velec = _mm_mul_pd(qq21,rinv21);
1622 felec = _mm_mul_pd(velec,rinvsq21);
1626 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1628 /* Update vectorial force */
1629 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1630 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1631 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1633 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1634 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1635 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 /* COULOMB ELECTROSTATICS */
1642 velec = _mm_mul_pd(qq22,rinv22);
1643 felec = _mm_mul_pd(velec,rinvsq22);
1647 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1649 /* Update vectorial force */
1650 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1651 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1652 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1654 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1655 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1656 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1658 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1660 /* Inner loop uses 297 flops */
1663 /* End of innermost loop */
1665 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1666 f+i_coord_offset,fshift+i_shift_offset);
1668 /* Increment number of inner iterations */
1669 inneriter += j_index_end - j_index_start;
1671 /* Outer loop uses 18 flops */
1674 /* Increment number of outer iterations */
1677 /* Update outer/inner flops */
1679 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);