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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW4P1_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;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m128d dummy_mask,cutoff_mask;
108 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
109 __m128d one = _mm_set1_pd(1.0);
110 __m128d two = _mm_set1_pd(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_pd(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
169 fix1 = _mm_setzero_pd();
170 fiy1 = _mm_setzero_pd();
171 fiz1 = _mm_setzero_pd();
172 fix2 = _mm_setzero_pd();
173 fiy2 = _mm_setzero_pd();
174 fiz2 = _mm_setzero_pd();
175 fix3 = _mm_setzero_pd();
176 fiy3 = _mm_setzero_pd();
177 fiz3 = _mm_setzero_pd();
179 /* Reset potential sums */
180 velecsum = _mm_setzero_pd();
181 vvdwsum = _mm_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
187 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_pd(ix0,jx0);
199 dy00 = _mm_sub_pd(iy0,jy0);
200 dz00 = _mm_sub_pd(iz0,jz0);
201 dx10 = _mm_sub_pd(ix1,jx0);
202 dy10 = _mm_sub_pd(iy1,jy0);
203 dz10 = _mm_sub_pd(iz1,jz0);
204 dx20 = _mm_sub_pd(ix2,jx0);
205 dy20 = _mm_sub_pd(iy2,jy0);
206 dz20 = _mm_sub_pd(iz2,jz0);
207 dx30 = _mm_sub_pd(ix3,jx0);
208 dy30 = _mm_sub_pd(iy3,jy0);
209 dz30 = _mm_sub_pd(iz3,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
213 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
214 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
215 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
217 rinv10 = gmx_mm_invsqrt_pd(rsq10);
218 rinv20 = gmx_mm_invsqrt_pd(rsq20);
219 rinv30 = gmx_mm_invsqrt_pd(rsq30);
221 rinvsq00 = gmx_mm_inv_pd(rsq00);
222 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
223 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
224 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
231 fjx0 = _mm_setzero_pd();
232 fjy0 = _mm_setzero_pd();
233 fjz0 = _mm_setzero_pd();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 /* Compute parameters for interactions between i and j atoms */
240 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
241 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
247 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
248 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
249 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
256 /* Update vectorial force */
257 fix0 = _mm_macc_pd(dx00,fscal,fix0);
258 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
259 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
261 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
262 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
263 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 r10 = _mm_mul_pd(rsq10,rinv10);
271 /* Compute parameters for interactions between i and j atoms */
272 qq10 = _mm_mul_pd(iq1,jq0);
274 /* EWALD ELECTROSTATICS */
276 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
277 ewrt = _mm_mul_pd(r10,ewtabscale);
278 ewitab = _mm_cvttpd_epi32(ewrt);
280 eweps = _mm_frcz_pd(ewrt);
282 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
284 twoeweps = _mm_add_pd(eweps,eweps);
285 ewitab = _mm_slli_epi32(ewitab,2);
286 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
287 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
288 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
289 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
290 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
291 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
292 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
293 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
294 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
295 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_pd(velecsum,velec);
302 /* Update vectorial force */
303 fix1 = _mm_macc_pd(dx10,fscal,fix1);
304 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
305 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
307 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
308 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
309 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 r20 = _mm_mul_pd(rsq20,rinv20);
317 /* Compute parameters for interactions between i and j atoms */
318 qq20 = _mm_mul_pd(iq2,jq0);
320 /* EWALD ELECTROSTATICS */
322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
323 ewrt = _mm_mul_pd(r20,ewtabscale);
324 ewitab = _mm_cvttpd_epi32(ewrt);
326 eweps = _mm_frcz_pd(ewrt);
328 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
330 twoeweps = _mm_add_pd(eweps,eweps);
331 ewitab = _mm_slli_epi32(ewitab,2);
332 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
333 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
334 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
335 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
336 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
337 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
338 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
339 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
340 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
341 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_pd(velecsum,velec);
348 /* Update vectorial force */
349 fix2 = _mm_macc_pd(dx20,fscal,fix2);
350 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
351 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
353 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
354 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
355 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 r30 = _mm_mul_pd(rsq30,rinv30);
363 /* Compute parameters for interactions between i and j atoms */
364 qq30 = _mm_mul_pd(iq3,jq0);
366 /* EWALD ELECTROSTATICS */
368 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
369 ewrt = _mm_mul_pd(r30,ewtabscale);
370 ewitab = _mm_cvttpd_epi32(ewrt);
372 eweps = _mm_frcz_pd(ewrt);
374 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
376 twoeweps = _mm_add_pd(eweps,eweps);
377 ewitab = _mm_slli_epi32(ewitab,2);
378 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
379 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
380 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
381 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
382 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
383 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
384 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
385 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
386 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
387 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_pd(velecsum,velec);
394 /* Update vectorial force */
395 fix3 = _mm_macc_pd(dx30,fscal,fix3);
396 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
397 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
399 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
400 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
401 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
403 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
405 /* Inner loop uses 170 flops */
412 j_coord_offsetA = DIM*jnrA;
414 /* load j atom coordinates */
415 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
418 /* Calculate displacement vector */
419 dx00 = _mm_sub_pd(ix0,jx0);
420 dy00 = _mm_sub_pd(iy0,jy0);
421 dz00 = _mm_sub_pd(iz0,jz0);
422 dx10 = _mm_sub_pd(ix1,jx0);
423 dy10 = _mm_sub_pd(iy1,jy0);
424 dz10 = _mm_sub_pd(iz1,jz0);
425 dx20 = _mm_sub_pd(ix2,jx0);
426 dy20 = _mm_sub_pd(iy2,jy0);
427 dz20 = _mm_sub_pd(iz2,jz0);
428 dx30 = _mm_sub_pd(ix3,jx0);
429 dy30 = _mm_sub_pd(iy3,jy0);
430 dz30 = _mm_sub_pd(iz3,jz0);
432 /* Calculate squared distance and things based on it */
433 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
434 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
435 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
436 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
438 rinv10 = gmx_mm_invsqrt_pd(rsq10);
439 rinv20 = gmx_mm_invsqrt_pd(rsq20);
440 rinv30 = gmx_mm_invsqrt_pd(rsq30);
442 rinvsq00 = gmx_mm_inv_pd(rsq00);
443 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
444 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
445 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
447 /* Load parameters for j particles */
448 jq0 = _mm_load_sd(charge+jnrA+0);
449 vdwjidx0A = 2*vdwtype[jnrA+0];
451 fjx0 = _mm_setzero_pd();
452 fjy0 = _mm_setzero_pd();
453 fjz0 = _mm_setzero_pd();
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* Compute parameters for interactions between i and j atoms */
460 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
462 /* LENNARD-JONES DISPERSION/REPULSION */
464 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
465 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
466 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
467 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
468 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
472 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
476 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
478 /* Update vectorial force */
479 fix0 = _mm_macc_pd(dx00,fscal,fix0);
480 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
481 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
483 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
484 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
485 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 r10 = _mm_mul_pd(rsq10,rinv10);
493 /* Compute parameters for interactions between i and j atoms */
494 qq10 = _mm_mul_pd(iq1,jq0);
496 /* EWALD ELECTROSTATICS */
498 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
499 ewrt = _mm_mul_pd(r10,ewtabscale);
500 ewitab = _mm_cvttpd_epi32(ewrt);
502 eweps = _mm_frcz_pd(ewrt);
504 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
506 twoeweps = _mm_add_pd(eweps,eweps);
507 ewitab = _mm_slli_epi32(ewitab,2);
508 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
509 ewtabD = _mm_setzero_pd();
510 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
511 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
512 ewtabFn = _mm_setzero_pd();
513 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
514 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
515 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
516 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
517 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
521 velecsum = _mm_add_pd(velecsum,velec);
525 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
527 /* Update vectorial force */
528 fix1 = _mm_macc_pd(dx10,fscal,fix1);
529 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
530 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
532 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
533 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
534 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 r20 = _mm_mul_pd(rsq20,rinv20);
542 /* Compute parameters for interactions between i and j atoms */
543 qq20 = _mm_mul_pd(iq2,jq0);
545 /* EWALD ELECTROSTATICS */
547 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
548 ewrt = _mm_mul_pd(r20,ewtabscale);
549 ewitab = _mm_cvttpd_epi32(ewrt);
551 eweps = _mm_frcz_pd(ewrt);
553 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
555 twoeweps = _mm_add_pd(eweps,eweps);
556 ewitab = _mm_slli_epi32(ewitab,2);
557 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
558 ewtabD = _mm_setzero_pd();
559 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
560 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
561 ewtabFn = _mm_setzero_pd();
562 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
563 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
564 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
565 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
566 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
570 velecsum = _mm_add_pd(velecsum,velec);
574 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
576 /* Update vectorial force */
577 fix2 = _mm_macc_pd(dx20,fscal,fix2);
578 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
579 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
581 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
582 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
583 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 r30 = _mm_mul_pd(rsq30,rinv30);
591 /* Compute parameters for interactions between i and j atoms */
592 qq30 = _mm_mul_pd(iq3,jq0);
594 /* EWALD ELECTROSTATICS */
596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
597 ewrt = _mm_mul_pd(r30,ewtabscale);
598 ewitab = _mm_cvttpd_epi32(ewrt);
600 eweps = _mm_frcz_pd(ewrt);
602 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
604 twoeweps = _mm_add_pd(eweps,eweps);
605 ewitab = _mm_slli_epi32(ewitab,2);
606 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
607 ewtabD = _mm_setzero_pd();
608 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
609 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
610 ewtabFn = _mm_setzero_pd();
611 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
612 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
613 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
614 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
615 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
619 velecsum = _mm_add_pd(velecsum,velec);
623 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
625 /* Update vectorial force */
626 fix3 = _mm_macc_pd(dx30,fscal,fix3);
627 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
628 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
630 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
631 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
632 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
634 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
636 /* Inner loop uses 170 flops */
639 /* End of innermost loop */
641 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
642 f+i_coord_offset,fshift+i_shift_offset);
645 /* Update potential energies */
646 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
647 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
649 /* Increment number of inner iterations */
650 inneriter += j_index_end - j_index_start;
652 /* Outer loop uses 26 flops */
655 /* Increment number of outer iterations */
658 /* Update outer/inner flops */
660 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
663 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_128_fma_double
664 * Electrostatics interaction: Ewald
665 * VdW interaction: LennardJones
666 * Geometry: Water4-Particle
667 * Calculate force/pot: Force
670 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_128_fma_double
671 (t_nblist * gmx_restrict nlist,
672 rvec * gmx_restrict xx,
673 rvec * gmx_restrict ff,
674 t_forcerec * gmx_restrict fr,
675 t_mdatoms * gmx_restrict mdatoms,
676 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
677 t_nrnb * gmx_restrict nrnb)
679 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
680 * just 0 for non-waters.
681 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
682 * jnr indices corresponding to data put in the four positions in the SIMD register.
684 int i_shift_offset,i_coord_offset,outeriter,inneriter;
685 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
687 int j_coord_offsetA,j_coord_offsetB;
688 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
690 real *shiftvec,*fshift,*x,*f;
691 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
693 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
695 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
697 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
699 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
700 int vdwjidx0A,vdwjidx0B;
701 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
702 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
703 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
704 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
705 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
706 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
709 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
712 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
713 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
715 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
717 __m128d dummy_mask,cutoff_mask;
718 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
719 __m128d one = _mm_set1_pd(1.0);
720 __m128d two = _mm_set1_pd(2.0);
726 jindex = nlist->jindex;
728 shiftidx = nlist->shift;
730 shiftvec = fr->shift_vec[0];
731 fshift = fr->fshift[0];
732 facel = _mm_set1_pd(fr->epsfac);
733 charge = mdatoms->chargeA;
734 nvdwtype = fr->ntype;
736 vdwtype = mdatoms->typeA;
738 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
739 ewtab = fr->ic->tabq_coul_F;
740 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
741 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
743 /* Setup water-specific parameters */
744 inr = nlist->iinr[0];
745 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
746 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
747 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
748 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
750 /* Avoid stupid compiler warnings */
758 /* Start outer loop over neighborlists */
759 for(iidx=0; iidx<nri; iidx++)
761 /* Load shift vector for this list */
762 i_shift_offset = DIM*shiftidx[iidx];
764 /* Load limits for loop over neighbors */
765 j_index_start = jindex[iidx];
766 j_index_end = jindex[iidx+1];
768 /* Get outer coordinate index */
770 i_coord_offset = DIM*inr;
772 /* Load i particle coords and add shift vector */
773 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
774 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
776 fix0 = _mm_setzero_pd();
777 fiy0 = _mm_setzero_pd();
778 fiz0 = _mm_setzero_pd();
779 fix1 = _mm_setzero_pd();
780 fiy1 = _mm_setzero_pd();
781 fiz1 = _mm_setzero_pd();
782 fix2 = _mm_setzero_pd();
783 fiy2 = _mm_setzero_pd();
784 fiz2 = _mm_setzero_pd();
785 fix3 = _mm_setzero_pd();
786 fiy3 = _mm_setzero_pd();
787 fiz3 = _mm_setzero_pd();
789 /* Start inner kernel loop */
790 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
793 /* Get j neighbor index, and coordinate index */
796 j_coord_offsetA = DIM*jnrA;
797 j_coord_offsetB = DIM*jnrB;
799 /* load j atom coordinates */
800 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
803 /* Calculate displacement vector */
804 dx00 = _mm_sub_pd(ix0,jx0);
805 dy00 = _mm_sub_pd(iy0,jy0);
806 dz00 = _mm_sub_pd(iz0,jz0);
807 dx10 = _mm_sub_pd(ix1,jx0);
808 dy10 = _mm_sub_pd(iy1,jy0);
809 dz10 = _mm_sub_pd(iz1,jz0);
810 dx20 = _mm_sub_pd(ix2,jx0);
811 dy20 = _mm_sub_pd(iy2,jy0);
812 dz20 = _mm_sub_pd(iz2,jz0);
813 dx30 = _mm_sub_pd(ix3,jx0);
814 dy30 = _mm_sub_pd(iy3,jy0);
815 dz30 = _mm_sub_pd(iz3,jz0);
817 /* Calculate squared distance and things based on it */
818 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
819 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
820 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
821 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
823 rinv10 = gmx_mm_invsqrt_pd(rsq10);
824 rinv20 = gmx_mm_invsqrt_pd(rsq20);
825 rinv30 = gmx_mm_invsqrt_pd(rsq30);
827 rinvsq00 = gmx_mm_inv_pd(rsq00);
828 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
829 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
830 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
832 /* Load parameters for j particles */
833 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
834 vdwjidx0A = 2*vdwtype[jnrA+0];
835 vdwjidx0B = 2*vdwtype[jnrB+0];
837 fjx0 = _mm_setzero_pd();
838 fjy0 = _mm_setzero_pd();
839 fjz0 = _mm_setzero_pd();
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* Compute parameters for interactions between i and j atoms */
846 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
847 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
849 /* LENNARD-JONES DISPERSION/REPULSION */
851 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
852 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
856 /* Update vectorial force */
857 fix0 = _mm_macc_pd(dx00,fscal,fix0);
858 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
859 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
861 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
862 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
863 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 r10 = _mm_mul_pd(rsq10,rinv10);
871 /* Compute parameters for interactions between i and j atoms */
872 qq10 = _mm_mul_pd(iq1,jq0);
874 /* EWALD ELECTROSTATICS */
876 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
877 ewrt = _mm_mul_pd(r10,ewtabscale);
878 ewitab = _mm_cvttpd_epi32(ewrt);
880 eweps = _mm_frcz_pd(ewrt);
882 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
884 twoeweps = _mm_add_pd(eweps,eweps);
885 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
887 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
888 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
892 /* Update vectorial force */
893 fix1 = _mm_macc_pd(dx10,fscal,fix1);
894 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
895 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
897 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
898 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
899 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 r20 = _mm_mul_pd(rsq20,rinv20);
907 /* Compute parameters for interactions between i and j atoms */
908 qq20 = _mm_mul_pd(iq2,jq0);
910 /* EWALD ELECTROSTATICS */
912 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
913 ewrt = _mm_mul_pd(r20,ewtabscale);
914 ewitab = _mm_cvttpd_epi32(ewrt);
916 eweps = _mm_frcz_pd(ewrt);
918 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
920 twoeweps = _mm_add_pd(eweps,eweps);
921 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
923 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
924 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
928 /* Update vectorial force */
929 fix2 = _mm_macc_pd(dx20,fscal,fix2);
930 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
931 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
933 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
934 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
935 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 r30 = _mm_mul_pd(rsq30,rinv30);
943 /* Compute parameters for interactions between i and j atoms */
944 qq30 = _mm_mul_pd(iq3,jq0);
946 /* EWALD ELECTROSTATICS */
948 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
949 ewrt = _mm_mul_pd(r30,ewtabscale);
950 ewitab = _mm_cvttpd_epi32(ewrt);
952 eweps = _mm_frcz_pd(ewrt);
954 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
956 twoeweps = _mm_add_pd(eweps,eweps);
957 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
959 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
960 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
964 /* Update vectorial force */
965 fix3 = _mm_macc_pd(dx30,fscal,fix3);
966 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
967 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
969 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
970 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
971 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
973 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
975 /* Inner loop uses 150 flops */
982 j_coord_offsetA = DIM*jnrA;
984 /* load j atom coordinates */
985 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
988 /* Calculate displacement vector */
989 dx00 = _mm_sub_pd(ix0,jx0);
990 dy00 = _mm_sub_pd(iy0,jy0);
991 dz00 = _mm_sub_pd(iz0,jz0);
992 dx10 = _mm_sub_pd(ix1,jx0);
993 dy10 = _mm_sub_pd(iy1,jy0);
994 dz10 = _mm_sub_pd(iz1,jz0);
995 dx20 = _mm_sub_pd(ix2,jx0);
996 dy20 = _mm_sub_pd(iy2,jy0);
997 dz20 = _mm_sub_pd(iz2,jz0);
998 dx30 = _mm_sub_pd(ix3,jx0);
999 dy30 = _mm_sub_pd(iy3,jy0);
1000 dz30 = _mm_sub_pd(iz3,jz0);
1002 /* Calculate squared distance and things based on it */
1003 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1004 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1005 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1006 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1008 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1009 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1010 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1012 rinvsq00 = gmx_mm_inv_pd(rsq00);
1013 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1014 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1015 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1017 /* Load parameters for j particles */
1018 jq0 = _mm_load_sd(charge+jnrA+0);
1019 vdwjidx0A = 2*vdwtype[jnrA+0];
1021 fjx0 = _mm_setzero_pd();
1022 fjy0 = _mm_setzero_pd();
1023 fjz0 = _mm_setzero_pd();
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 /* Compute parameters for interactions between i and j atoms */
1030 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1032 /* LENNARD-JONES DISPERSION/REPULSION */
1034 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1035 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1039 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041 /* Update vectorial force */
1042 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1043 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1044 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1046 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1047 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1048 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 r10 = _mm_mul_pd(rsq10,rinv10);
1056 /* Compute parameters for interactions between i and j atoms */
1057 qq10 = _mm_mul_pd(iq1,jq0);
1059 /* EWALD ELECTROSTATICS */
1061 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062 ewrt = _mm_mul_pd(r10,ewtabscale);
1063 ewitab = _mm_cvttpd_epi32(ewrt);
1065 eweps = _mm_frcz_pd(ewrt);
1067 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1069 twoeweps = _mm_add_pd(eweps,eweps);
1070 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1071 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1072 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1076 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1078 /* Update vectorial force */
1079 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1080 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1081 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1083 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1084 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1085 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1091 r20 = _mm_mul_pd(rsq20,rinv20);
1093 /* Compute parameters for interactions between i and j atoms */
1094 qq20 = _mm_mul_pd(iq2,jq0);
1096 /* EWALD ELECTROSTATICS */
1098 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1099 ewrt = _mm_mul_pd(r20,ewtabscale);
1100 ewitab = _mm_cvttpd_epi32(ewrt);
1102 eweps = _mm_frcz_pd(ewrt);
1104 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1106 twoeweps = _mm_add_pd(eweps,eweps);
1107 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1108 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1109 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1113 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1115 /* Update vectorial force */
1116 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1117 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1118 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1120 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1121 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1122 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 r30 = _mm_mul_pd(rsq30,rinv30);
1130 /* Compute parameters for interactions between i and j atoms */
1131 qq30 = _mm_mul_pd(iq3,jq0);
1133 /* EWALD ELECTROSTATICS */
1135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136 ewrt = _mm_mul_pd(r30,ewtabscale);
1137 ewitab = _mm_cvttpd_epi32(ewrt);
1139 eweps = _mm_frcz_pd(ewrt);
1141 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1143 twoeweps = _mm_add_pd(eweps,eweps);
1144 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1145 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1146 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1150 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1152 /* Update vectorial force */
1153 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1154 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1155 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1157 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1158 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1159 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1161 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1163 /* Inner loop uses 150 flops */
1166 /* End of innermost loop */
1168 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1169 f+i_coord_offset,fshift+i_shift_offset);
1171 /* Increment number of inner iterations */
1172 inneriter += j_index_end - j_index_start;
1174 /* Outer loop uses 24 flops */
1177 /* Increment number of outer iterations */
1180 /* Update outer/inner flops */
1182 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);