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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 "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_128_fma_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_avx_128_fma_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: None
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_avx_128_fma_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
123 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
124 ewtab = fr->ic->tabq_coul_FDV0;
125 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
126 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
131 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
132 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
134 jq0 = _mm_set1_pd(charge[inr+0]);
135 jq1 = _mm_set1_pd(charge[inr+1]);
136 jq2 = _mm_set1_pd(charge[inr+2]);
137 qq00 = _mm_mul_pd(iq0,jq0);
138 qq01 = _mm_mul_pd(iq0,jq1);
139 qq02 = _mm_mul_pd(iq0,jq2);
140 qq10 = _mm_mul_pd(iq1,jq0);
141 qq11 = _mm_mul_pd(iq1,jq1);
142 qq12 = _mm_mul_pd(iq1,jq2);
143 qq20 = _mm_mul_pd(iq2,jq0);
144 qq21 = _mm_mul_pd(iq2,jq1);
145 qq22 = _mm_mul_pd(iq2,jq2);
147 /* Avoid stupid compiler warnings */
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
173 fix0 = _mm_setzero_pd();
174 fiy0 = _mm_setzero_pd();
175 fiz0 = _mm_setzero_pd();
176 fix1 = _mm_setzero_pd();
177 fiy1 = _mm_setzero_pd();
178 fiz1 = _mm_setzero_pd();
179 fix2 = _mm_setzero_pd();
180 fiy2 = _mm_setzero_pd();
181 fiz2 = _mm_setzero_pd();
183 /* Reset potential sums */
184 velecsum = _mm_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
196 /* load j atom coordinates */
197 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
198 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_pd(ix0,jx0);
202 dy00 = _mm_sub_pd(iy0,jy0);
203 dz00 = _mm_sub_pd(iz0,jz0);
204 dx01 = _mm_sub_pd(ix0,jx1);
205 dy01 = _mm_sub_pd(iy0,jy1);
206 dz01 = _mm_sub_pd(iz0,jz1);
207 dx02 = _mm_sub_pd(ix0,jx2);
208 dy02 = _mm_sub_pd(iy0,jy2);
209 dz02 = _mm_sub_pd(iz0,jz2);
210 dx10 = _mm_sub_pd(ix1,jx0);
211 dy10 = _mm_sub_pd(iy1,jy0);
212 dz10 = _mm_sub_pd(iz1,jz0);
213 dx11 = _mm_sub_pd(ix1,jx1);
214 dy11 = _mm_sub_pd(iy1,jy1);
215 dz11 = _mm_sub_pd(iz1,jz1);
216 dx12 = _mm_sub_pd(ix1,jx2);
217 dy12 = _mm_sub_pd(iy1,jy2);
218 dz12 = _mm_sub_pd(iz1,jz2);
219 dx20 = _mm_sub_pd(ix2,jx0);
220 dy20 = _mm_sub_pd(iy2,jy0);
221 dz20 = _mm_sub_pd(iz2,jz0);
222 dx21 = _mm_sub_pd(ix2,jx1);
223 dy21 = _mm_sub_pd(iy2,jy1);
224 dz21 = _mm_sub_pd(iz2,jz1);
225 dx22 = _mm_sub_pd(ix2,jx2);
226 dy22 = _mm_sub_pd(iy2,jy2);
227 dz22 = _mm_sub_pd(iz2,jz2);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
231 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
232 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
233 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
234 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
235 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
236 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
237 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
238 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
240 rinv00 = avx128fma_invsqrt_d(rsq00);
241 rinv01 = avx128fma_invsqrt_d(rsq01);
242 rinv02 = avx128fma_invsqrt_d(rsq02);
243 rinv10 = avx128fma_invsqrt_d(rsq10);
244 rinv11 = avx128fma_invsqrt_d(rsq11);
245 rinv12 = avx128fma_invsqrt_d(rsq12);
246 rinv20 = avx128fma_invsqrt_d(rsq20);
247 rinv21 = avx128fma_invsqrt_d(rsq21);
248 rinv22 = avx128fma_invsqrt_d(rsq22);
250 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
251 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
252 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
253 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
254 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
255 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
256 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
257 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
258 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
260 fjx0 = _mm_setzero_pd();
261 fjy0 = _mm_setzero_pd();
262 fjz0 = _mm_setzero_pd();
263 fjx1 = _mm_setzero_pd();
264 fjy1 = _mm_setzero_pd();
265 fjz1 = _mm_setzero_pd();
266 fjx2 = _mm_setzero_pd();
267 fjy2 = _mm_setzero_pd();
268 fjz2 = _mm_setzero_pd();
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 r00 = _mm_mul_pd(rsq00,rinv00);
276 /* EWALD ELECTROSTATICS */
278 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
279 ewrt = _mm_mul_pd(r00,ewtabscale);
280 ewitab = _mm_cvttpd_epi32(ewrt);
282 eweps = _mm_frcz_pd(ewrt);
284 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
286 twoeweps = _mm_add_pd(eweps,eweps);
287 ewitab = _mm_slli_epi32(ewitab,2);
288 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
289 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
290 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
291 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
292 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
293 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
294 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
295 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
296 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
297 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _mm_add_pd(velecsum,velec);
304 /* Update vectorial force */
305 fix0 = _mm_macc_pd(dx00,fscal,fix0);
306 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
307 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
309 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
310 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
311 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r01 = _mm_mul_pd(rsq01,rinv01);
319 /* EWALD ELECTROSTATICS */
321 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
322 ewrt = _mm_mul_pd(r01,ewtabscale);
323 ewitab = _mm_cvttpd_epi32(ewrt);
325 eweps = _mm_frcz_pd(ewrt);
327 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
329 twoeweps = _mm_add_pd(eweps,eweps);
330 ewitab = _mm_slli_epi32(ewitab,2);
331 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
332 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
333 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
334 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
335 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
336 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
337 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
338 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
339 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
340 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_pd(velecsum,velec);
347 /* Update vectorial force */
348 fix0 = _mm_macc_pd(dx01,fscal,fix0);
349 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
350 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
352 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
353 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
354 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 r02 = _mm_mul_pd(rsq02,rinv02);
362 /* EWALD ELECTROSTATICS */
364 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
365 ewrt = _mm_mul_pd(r02,ewtabscale);
366 ewitab = _mm_cvttpd_epi32(ewrt);
368 eweps = _mm_frcz_pd(ewrt);
370 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
372 twoeweps = _mm_add_pd(eweps,eweps);
373 ewitab = _mm_slli_epi32(ewitab,2);
374 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
375 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
376 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
377 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
378 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
379 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
380 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
381 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
382 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
383 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm_add_pd(velecsum,velec);
390 /* Update vectorial force */
391 fix0 = _mm_macc_pd(dx02,fscal,fix0);
392 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
393 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
395 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
396 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
397 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 r10 = _mm_mul_pd(rsq10,rinv10);
405 /* EWALD ELECTROSTATICS */
407 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
408 ewrt = _mm_mul_pd(r10,ewtabscale);
409 ewitab = _mm_cvttpd_epi32(ewrt);
411 eweps = _mm_frcz_pd(ewrt);
413 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
415 twoeweps = _mm_add_pd(eweps,eweps);
416 ewitab = _mm_slli_epi32(ewitab,2);
417 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
418 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
419 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
420 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
421 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
422 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
423 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
424 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
425 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
426 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _mm_add_pd(velecsum,velec);
433 /* Update vectorial force */
434 fix1 = _mm_macc_pd(dx10,fscal,fix1);
435 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
436 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
438 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
439 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
440 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 r11 = _mm_mul_pd(rsq11,rinv11);
448 /* EWALD ELECTROSTATICS */
450 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
451 ewrt = _mm_mul_pd(r11,ewtabscale);
452 ewitab = _mm_cvttpd_epi32(ewrt);
454 eweps = _mm_frcz_pd(ewrt);
456 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
458 twoeweps = _mm_add_pd(eweps,eweps);
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
462 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
463 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
464 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
465 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
466 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
467 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
468 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
469 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velecsum = _mm_add_pd(velecsum,velec);
476 /* Update vectorial force */
477 fix1 = _mm_macc_pd(dx11,fscal,fix1);
478 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
479 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
481 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
482 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
483 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 r12 = _mm_mul_pd(rsq12,rinv12);
491 /* EWALD ELECTROSTATICS */
493 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
494 ewrt = _mm_mul_pd(r12,ewtabscale);
495 ewitab = _mm_cvttpd_epi32(ewrt);
497 eweps = _mm_frcz_pd(ewrt);
499 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
501 twoeweps = _mm_add_pd(eweps,eweps);
502 ewitab = _mm_slli_epi32(ewitab,2);
503 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
504 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
505 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
506 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
507 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
508 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
509 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
510 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
511 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
512 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velecsum = _mm_add_pd(velecsum,velec);
519 /* Update vectorial force */
520 fix1 = _mm_macc_pd(dx12,fscal,fix1);
521 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
522 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
524 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
525 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
526 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 r20 = _mm_mul_pd(rsq20,rinv20);
534 /* EWALD ELECTROSTATICS */
536 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
537 ewrt = _mm_mul_pd(r20,ewtabscale);
538 ewitab = _mm_cvttpd_epi32(ewrt);
540 eweps = _mm_frcz_pd(ewrt);
542 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
544 twoeweps = _mm_add_pd(eweps,eweps);
545 ewitab = _mm_slli_epi32(ewitab,2);
546 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
547 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
548 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
549 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
550 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
551 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
552 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
553 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
554 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
555 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velecsum = _mm_add_pd(velecsum,velec);
562 /* Update vectorial force */
563 fix2 = _mm_macc_pd(dx20,fscal,fix2);
564 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
565 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
567 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
568 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
569 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 r21 = _mm_mul_pd(rsq21,rinv21);
577 /* EWALD ELECTROSTATICS */
579 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
580 ewrt = _mm_mul_pd(r21,ewtabscale);
581 ewitab = _mm_cvttpd_epi32(ewrt);
583 eweps = _mm_frcz_pd(ewrt);
585 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
587 twoeweps = _mm_add_pd(eweps,eweps);
588 ewitab = _mm_slli_epi32(ewitab,2);
589 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
590 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
591 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
592 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
593 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
594 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
595 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
596 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
597 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
598 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velecsum = _mm_add_pd(velecsum,velec);
605 /* Update vectorial force */
606 fix2 = _mm_macc_pd(dx21,fscal,fix2);
607 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
608 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
610 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
611 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
612 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 r22 = _mm_mul_pd(rsq22,rinv22);
620 /* EWALD ELECTROSTATICS */
622 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
623 ewrt = _mm_mul_pd(r22,ewtabscale);
624 ewitab = _mm_cvttpd_epi32(ewrt);
626 eweps = _mm_frcz_pd(ewrt);
628 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
630 twoeweps = _mm_add_pd(eweps,eweps);
631 ewitab = _mm_slli_epi32(ewitab,2);
632 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
633 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
634 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
635 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
636 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
637 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
638 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
639 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
640 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
641 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velecsum = _mm_add_pd(velecsum,velec);
648 /* Update vectorial force */
649 fix2 = _mm_macc_pd(dx22,fscal,fix2);
650 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
651 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
653 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
654 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
655 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
657 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
659 /* Inner loop uses 396 flops */
666 j_coord_offsetA = DIM*jnrA;
668 /* load j atom coordinates */
669 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
670 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
672 /* Calculate displacement vector */
673 dx00 = _mm_sub_pd(ix0,jx0);
674 dy00 = _mm_sub_pd(iy0,jy0);
675 dz00 = _mm_sub_pd(iz0,jz0);
676 dx01 = _mm_sub_pd(ix0,jx1);
677 dy01 = _mm_sub_pd(iy0,jy1);
678 dz01 = _mm_sub_pd(iz0,jz1);
679 dx02 = _mm_sub_pd(ix0,jx2);
680 dy02 = _mm_sub_pd(iy0,jy2);
681 dz02 = _mm_sub_pd(iz0,jz2);
682 dx10 = _mm_sub_pd(ix1,jx0);
683 dy10 = _mm_sub_pd(iy1,jy0);
684 dz10 = _mm_sub_pd(iz1,jz0);
685 dx11 = _mm_sub_pd(ix1,jx1);
686 dy11 = _mm_sub_pd(iy1,jy1);
687 dz11 = _mm_sub_pd(iz1,jz1);
688 dx12 = _mm_sub_pd(ix1,jx2);
689 dy12 = _mm_sub_pd(iy1,jy2);
690 dz12 = _mm_sub_pd(iz1,jz2);
691 dx20 = _mm_sub_pd(ix2,jx0);
692 dy20 = _mm_sub_pd(iy2,jy0);
693 dz20 = _mm_sub_pd(iz2,jz0);
694 dx21 = _mm_sub_pd(ix2,jx1);
695 dy21 = _mm_sub_pd(iy2,jy1);
696 dz21 = _mm_sub_pd(iz2,jz1);
697 dx22 = _mm_sub_pd(ix2,jx2);
698 dy22 = _mm_sub_pd(iy2,jy2);
699 dz22 = _mm_sub_pd(iz2,jz2);
701 /* Calculate squared distance and things based on it */
702 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
703 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
704 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
705 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
706 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
707 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
708 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
709 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
710 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
712 rinv00 = avx128fma_invsqrt_d(rsq00);
713 rinv01 = avx128fma_invsqrt_d(rsq01);
714 rinv02 = avx128fma_invsqrt_d(rsq02);
715 rinv10 = avx128fma_invsqrt_d(rsq10);
716 rinv11 = avx128fma_invsqrt_d(rsq11);
717 rinv12 = avx128fma_invsqrt_d(rsq12);
718 rinv20 = avx128fma_invsqrt_d(rsq20);
719 rinv21 = avx128fma_invsqrt_d(rsq21);
720 rinv22 = avx128fma_invsqrt_d(rsq22);
722 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
723 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
724 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
725 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
726 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
727 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
728 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
729 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
730 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
732 fjx0 = _mm_setzero_pd();
733 fjy0 = _mm_setzero_pd();
734 fjz0 = _mm_setzero_pd();
735 fjx1 = _mm_setzero_pd();
736 fjy1 = _mm_setzero_pd();
737 fjz1 = _mm_setzero_pd();
738 fjx2 = _mm_setzero_pd();
739 fjy2 = _mm_setzero_pd();
740 fjz2 = _mm_setzero_pd();
742 /**************************
743 * CALCULATE INTERACTIONS *
744 **************************/
746 r00 = _mm_mul_pd(rsq00,rinv00);
748 /* EWALD ELECTROSTATICS */
750 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
751 ewrt = _mm_mul_pd(r00,ewtabscale);
752 ewitab = _mm_cvttpd_epi32(ewrt);
754 eweps = _mm_frcz_pd(ewrt);
756 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
758 twoeweps = _mm_add_pd(eweps,eweps);
759 ewitab = _mm_slli_epi32(ewitab,2);
760 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
761 ewtabD = _mm_setzero_pd();
762 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
763 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
764 ewtabFn = _mm_setzero_pd();
765 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
766 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
767 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
768 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
769 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
771 /* Update potential sum for this i atom from the interaction with this j atom. */
772 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
773 velecsum = _mm_add_pd(velecsum,velec);
777 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
779 /* Update vectorial force */
780 fix0 = _mm_macc_pd(dx00,fscal,fix0);
781 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
782 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
784 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
785 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
786 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 r01 = _mm_mul_pd(rsq01,rinv01);
794 /* EWALD ELECTROSTATICS */
796 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
797 ewrt = _mm_mul_pd(r01,ewtabscale);
798 ewitab = _mm_cvttpd_epi32(ewrt);
800 eweps = _mm_frcz_pd(ewrt);
802 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
804 twoeweps = _mm_add_pd(eweps,eweps);
805 ewitab = _mm_slli_epi32(ewitab,2);
806 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
807 ewtabD = _mm_setzero_pd();
808 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
809 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
810 ewtabFn = _mm_setzero_pd();
811 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
812 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
813 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
814 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
815 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
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 /* Update vectorial force */
826 fix0 = _mm_macc_pd(dx01,fscal,fix0);
827 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
828 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
830 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
831 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
832 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 r02 = _mm_mul_pd(rsq02,rinv02);
840 /* EWALD ELECTROSTATICS */
842 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
843 ewrt = _mm_mul_pd(r02,ewtabscale);
844 ewitab = _mm_cvttpd_epi32(ewrt);
846 eweps = _mm_frcz_pd(ewrt);
848 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
850 twoeweps = _mm_add_pd(eweps,eweps);
851 ewitab = _mm_slli_epi32(ewitab,2);
852 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
853 ewtabD = _mm_setzero_pd();
854 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
855 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
856 ewtabFn = _mm_setzero_pd();
857 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
858 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
859 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
860 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
861 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
865 velecsum = _mm_add_pd(velecsum,velec);
869 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
871 /* Update vectorial force */
872 fix0 = _mm_macc_pd(dx02,fscal,fix0);
873 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
874 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
876 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
877 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
878 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 r10 = _mm_mul_pd(rsq10,rinv10);
886 /* EWALD ELECTROSTATICS */
888 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
889 ewrt = _mm_mul_pd(r10,ewtabscale);
890 ewitab = _mm_cvttpd_epi32(ewrt);
892 eweps = _mm_frcz_pd(ewrt);
894 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
896 twoeweps = _mm_add_pd(eweps,eweps);
897 ewitab = _mm_slli_epi32(ewitab,2);
898 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
899 ewtabD = _mm_setzero_pd();
900 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
901 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
902 ewtabFn = _mm_setzero_pd();
903 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
904 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
905 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
906 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
907 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
911 velecsum = _mm_add_pd(velecsum,velec);
915 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
917 /* Update vectorial force */
918 fix1 = _mm_macc_pd(dx10,fscal,fix1);
919 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
920 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
922 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
923 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
924 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 r11 = _mm_mul_pd(rsq11,rinv11);
932 /* EWALD ELECTROSTATICS */
934 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
935 ewrt = _mm_mul_pd(r11,ewtabscale);
936 ewitab = _mm_cvttpd_epi32(ewrt);
938 eweps = _mm_frcz_pd(ewrt);
940 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
942 twoeweps = _mm_add_pd(eweps,eweps);
943 ewitab = _mm_slli_epi32(ewitab,2);
944 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
945 ewtabD = _mm_setzero_pd();
946 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
947 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
948 ewtabFn = _mm_setzero_pd();
949 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
950 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
951 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
952 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
953 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
955 /* Update potential sum for this i atom from the interaction with this j atom. */
956 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
957 velecsum = _mm_add_pd(velecsum,velec);
961 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
963 /* Update vectorial force */
964 fix1 = _mm_macc_pd(dx11,fscal,fix1);
965 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
966 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
968 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
969 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
970 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
972 /**************************
973 * CALCULATE INTERACTIONS *
974 **************************/
976 r12 = _mm_mul_pd(rsq12,rinv12);
978 /* EWALD ELECTROSTATICS */
980 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
981 ewrt = _mm_mul_pd(r12,ewtabscale);
982 ewitab = _mm_cvttpd_epi32(ewrt);
984 eweps = _mm_frcz_pd(ewrt);
986 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
988 twoeweps = _mm_add_pd(eweps,eweps);
989 ewitab = _mm_slli_epi32(ewitab,2);
990 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
991 ewtabD = _mm_setzero_pd();
992 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
993 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
994 ewtabFn = _mm_setzero_pd();
995 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
996 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
997 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
998 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
999 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1001 /* Update potential sum for this i atom from the interaction with this j atom. */
1002 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1003 velecsum = _mm_add_pd(velecsum,velec);
1007 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1009 /* Update vectorial force */
1010 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1011 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1012 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1014 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1015 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1016 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 r20 = _mm_mul_pd(rsq20,rinv20);
1024 /* EWALD ELECTROSTATICS */
1026 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1027 ewrt = _mm_mul_pd(r20,ewtabscale);
1028 ewitab = _mm_cvttpd_epi32(ewrt);
1030 eweps = _mm_frcz_pd(ewrt);
1032 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1034 twoeweps = _mm_add_pd(eweps,eweps);
1035 ewitab = _mm_slli_epi32(ewitab,2);
1036 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1037 ewtabD = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1039 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1040 ewtabFn = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1042 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1043 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1044 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1045 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1047 /* Update potential sum for this i atom from the interaction with this j atom. */
1048 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1049 velecsum = _mm_add_pd(velecsum,velec);
1053 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1055 /* Update vectorial force */
1056 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1057 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1058 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1060 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1061 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1062 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 r21 = _mm_mul_pd(rsq21,rinv21);
1070 /* EWALD ELECTROSTATICS */
1072 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1073 ewrt = _mm_mul_pd(r21,ewtabscale);
1074 ewitab = _mm_cvttpd_epi32(ewrt);
1076 eweps = _mm_frcz_pd(ewrt);
1078 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1080 twoeweps = _mm_add_pd(eweps,eweps);
1081 ewitab = _mm_slli_epi32(ewitab,2);
1082 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1083 ewtabD = _mm_setzero_pd();
1084 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1085 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1086 ewtabFn = _mm_setzero_pd();
1087 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1088 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1089 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1090 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1091 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1093 /* Update potential sum for this i atom from the interaction with this j atom. */
1094 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1095 velecsum = _mm_add_pd(velecsum,velec);
1099 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1101 /* Update vectorial force */
1102 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1103 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1104 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1106 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1107 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1108 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 r22 = _mm_mul_pd(rsq22,rinv22);
1116 /* EWALD ELECTROSTATICS */
1118 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1119 ewrt = _mm_mul_pd(r22,ewtabscale);
1120 ewitab = _mm_cvttpd_epi32(ewrt);
1122 eweps = _mm_frcz_pd(ewrt);
1124 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1126 twoeweps = _mm_add_pd(eweps,eweps);
1127 ewitab = _mm_slli_epi32(ewitab,2);
1128 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1129 ewtabD = _mm_setzero_pd();
1130 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1131 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1132 ewtabFn = _mm_setzero_pd();
1133 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1134 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1135 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1136 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1137 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1139 /* Update potential sum for this i atom from the interaction with this j atom. */
1140 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1141 velecsum = _mm_add_pd(velecsum,velec);
1145 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1147 /* Update vectorial force */
1148 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1149 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1150 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1152 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1153 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1154 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1156 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1158 /* Inner loop uses 396 flops */
1161 /* End of innermost loop */
1163 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1164 f+i_coord_offset,fshift+i_shift_offset);
1167 /* Update potential energies */
1168 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1170 /* Increment number of inner iterations */
1171 inneriter += j_index_end - j_index_start;
1173 /* Outer loop uses 19 flops */
1176 /* Increment number of outer iterations */
1179 /* Update outer/inner flops */
1181 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*396);
1184 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3W3_F_avx_128_fma_double
1185 * Electrostatics interaction: Ewald
1186 * VdW interaction: None
1187 * Geometry: Water3-Water3
1188 * Calculate force/pot: Force
1191 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_avx_128_fma_double
1192 (t_nblist * gmx_restrict nlist,
1193 rvec * gmx_restrict xx,
1194 rvec * gmx_restrict ff,
1195 struct t_forcerec * gmx_restrict fr,
1196 t_mdatoms * gmx_restrict mdatoms,
1197 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1198 t_nrnb * gmx_restrict nrnb)
1200 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1201 * just 0 for non-waters.
1202 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1203 * jnr indices corresponding to data put in the four positions in the SIMD register.
1205 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1206 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1208 int j_coord_offsetA,j_coord_offsetB;
1209 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1210 real rcutoff_scalar;
1211 real *shiftvec,*fshift,*x,*f;
1212 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1214 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1216 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1218 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1219 int vdwjidx0A,vdwjidx0B;
1220 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1221 int vdwjidx1A,vdwjidx1B;
1222 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1223 int vdwjidx2A,vdwjidx2B;
1224 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1225 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1226 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1227 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1228 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1229 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1230 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1231 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1232 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1233 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1234 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1237 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1239 __m128d dummy_mask,cutoff_mask;
1240 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1241 __m128d one = _mm_set1_pd(1.0);
1242 __m128d two = _mm_set1_pd(2.0);
1248 jindex = nlist->jindex;
1250 shiftidx = nlist->shift;
1252 shiftvec = fr->shift_vec[0];
1253 fshift = fr->fshift[0];
1254 facel = _mm_set1_pd(fr->ic->epsfac);
1255 charge = mdatoms->chargeA;
1257 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1258 ewtab = fr->ic->tabq_coul_F;
1259 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1260 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1262 /* Setup water-specific parameters */
1263 inr = nlist->iinr[0];
1264 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1265 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1266 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1268 jq0 = _mm_set1_pd(charge[inr+0]);
1269 jq1 = _mm_set1_pd(charge[inr+1]);
1270 jq2 = _mm_set1_pd(charge[inr+2]);
1271 qq00 = _mm_mul_pd(iq0,jq0);
1272 qq01 = _mm_mul_pd(iq0,jq1);
1273 qq02 = _mm_mul_pd(iq0,jq2);
1274 qq10 = _mm_mul_pd(iq1,jq0);
1275 qq11 = _mm_mul_pd(iq1,jq1);
1276 qq12 = _mm_mul_pd(iq1,jq2);
1277 qq20 = _mm_mul_pd(iq2,jq0);
1278 qq21 = _mm_mul_pd(iq2,jq1);
1279 qq22 = _mm_mul_pd(iq2,jq2);
1281 /* Avoid stupid compiler warnings */
1283 j_coord_offsetA = 0;
1284 j_coord_offsetB = 0;
1289 /* Start outer loop over neighborlists */
1290 for(iidx=0; iidx<nri; iidx++)
1292 /* Load shift vector for this list */
1293 i_shift_offset = DIM*shiftidx[iidx];
1295 /* Load limits for loop over neighbors */
1296 j_index_start = jindex[iidx];
1297 j_index_end = jindex[iidx+1];
1299 /* Get outer coordinate index */
1301 i_coord_offset = DIM*inr;
1303 /* Load i particle coords and add shift vector */
1304 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1305 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1307 fix0 = _mm_setzero_pd();
1308 fiy0 = _mm_setzero_pd();
1309 fiz0 = _mm_setzero_pd();
1310 fix1 = _mm_setzero_pd();
1311 fiy1 = _mm_setzero_pd();
1312 fiz1 = _mm_setzero_pd();
1313 fix2 = _mm_setzero_pd();
1314 fiy2 = _mm_setzero_pd();
1315 fiz2 = _mm_setzero_pd();
1317 /* Start inner kernel loop */
1318 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1321 /* Get j neighbor index, and coordinate index */
1323 jnrB = jjnr[jidx+1];
1324 j_coord_offsetA = DIM*jnrA;
1325 j_coord_offsetB = DIM*jnrB;
1327 /* load j atom coordinates */
1328 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1329 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1331 /* Calculate displacement vector */
1332 dx00 = _mm_sub_pd(ix0,jx0);
1333 dy00 = _mm_sub_pd(iy0,jy0);
1334 dz00 = _mm_sub_pd(iz0,jz0);
1335 dx01 = _mm_sub_pd(ix0,jx1);
1336 dy01 = _mm_sub_pd(iy0,jy1);
1337 dz01 = _mm_sub_pd(iz0,jz1);
1338 dx02 = _mm_sub_pd(ix0,jx2);
1339 dy02 = _mm_sub_pd(iy0,jy2);
1340 dz02 = _mm_sub_pd(iz0,jz2);
1341 dx10 = _mm_sub_pd(ix1,jx0);
1342 dy10 = _mm_sub_pd(iy1,jy0);
1343 dz10 = _mm_sub_pd(iz1,jz0);
1344 dx11 = _mm_sub_pd(ix1,jx1);
1345 dy11 = _mm_sub_pd(iy1,jy1);
1346 dz11 = _mm_sub_pd(iz1,jz1);
1347 dx12 = _mm_sub_pd(ix1,jx2);
1348 dy12 = _mm_sub_pd(iy1,jy2);
1349 dz12 = _mm_sub_pd(iz1,jz2);
1350 dx20 = _mm_sub_pd(ix2,jx0);
1351 dy20 = _mm_sub_pd(iy2,jy0);
1352 dz20 = _mm_sub_pd(iz2,jz0);
1353 dx21 = _mm_sub_pd(ix2,jx1);
1354 dy21 = _mm_sub_pd(iy2,jy1);
1355 dz21 = _mm_sub_pd(iz2,jz1);
1356 dx22 = _mm_sub_pd(ix2,jx2);
1357 dy22 = _mm_sub_pd(iy2,jy2);
1358 dz22 = _mm_sub_pd(iz2,jz2);
1360 /* Calculate squared distance and things based on it */
1361 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1362 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1363 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1364 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1365 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1366 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1367 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1368 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1369 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1371 rinv00 = avx128fma_invsqrt_d(rsq00);
1372 rinv01 = avx128fma_invsqrt_d(rsq01);
1373 rinv02 = avx128fma_invsqrt_d(rsq02);
1374 rinv10 = avx128fma_invsqrt_d(rsq10);
1375 rinv11 = avx128fma_invsqrt_d(rsq11);
1376 rinv12 = avx128fma_invsqrt_d(rsq12);
1377 rinv20 = avx128fma_invsqrt_d(rsq20);
1378 rinv21 = avx128fma_invsqrt_d(rsq21);
1379 rinv22 = avx128fma_invsqrt_d(rsq22);
1381 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1382 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1383 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1384 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1385 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1386 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1387 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1388 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1389 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1391 fjx0 = _mm_setzero_pd();
1392 fjy0 = _mm_setzero_pd();
1393 fjz0 = _mm_setzero_pd();
1394 fjx1 = _mm_setzero_pd();
1395 fjy1 = _mm_setzero_pd();
1396 fjz1 = _mm_setzero_pd();
1397 fjx2 = _mm_setzero_pd();
1398 fjy2 = _mm_setzero_pd();
1399 fjz2 = _mm_setzero_pd();
1401 /**************************
1402 * CALCULATE INTERACTIONS *
1403 **************************/
1405 r00 = _mm_mul_pd(rsq00,rinv00);
1407 /* EWALD ELECTROSTATICS */
1409 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1410 ewrt = _mm_mul_pd(r00,ewtabscale);
1411 ewitab = _mm_cvttpd_epi32(ewrt);
1413 eweps = _mm_frcz_pd(ewrt);
1415 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1417 twoeweps = _mm_add_pd(eweps,eweps);
1418 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1420 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1421 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1425 /* Update vectorial force */
1426 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1427 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1428 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1430 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1431 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1432 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1434 /**************************
1435 * CALCULATE INTERACTIONS *
1436 **************************/
1438 r01 = _mm_mul_pd(rsq01,rinv01);
1440 /* EWALD ELECTROSTATICS */
1442 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1443 ewrt = _mm_mul_pd(r01,ewtabscale);
1444 ewitab = _mm_cvttpd_epi32(ewrt);
1446 eweps = _mm_frcz_pd(ewrt);
1448 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1450 twoeweps = _mm_add_pd(eweps,eweps);
1451 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1453 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1454 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1458 /* Update vectorial force */
1459 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1460 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1461 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1463 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1464 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1465 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 r02 = _mm_mul_pd(rsq02,rinv02);
1473 /* EWALD ELECTROSTATICS */
1475 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1476 ewrt = _mm_mul_pd(r02,ewtabscale);
1477 ewitab = _mm_cvttpd_epi32(ewrt);
1479 eweps = _mm_frcz_pd(ewrt);
1481 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1483 twoeweps = _mm_add_pd(eweps,eweps);
1484 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1486 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1487 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1491 /* Update vectorial force */
1492 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1493 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1494 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1496 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1497 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1498 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1500 /**************************
1501 * CALCULATE INTERACTIONS *
1502 **************************/
1504 r10 = _mm_mul_pd(rsq10,rinv10);
1506 /* EWALD ELECTROSTATICS */
1508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1509 ewrt = _mm_mul_pd(r10,ewtabscale);
1510 ewitab = _mm_cvttpd_epi32(ewrt);
1512 eweps = _mm_frcz_pd(ewrt);
1514 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1516 twoeweps = _mm_add_pd(eweps,eweps);
1517 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1519 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1520 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1524 /* Update vectorial force */
1525 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1526 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1527 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1529 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1530 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1531 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1533 /**************************
1534 * CALCULATE INTERACTIONS *
1535 **************************/
1537 r11 = _mm_mul_pd(rsq11,rinv11);
1539 /* EWALD ELECTROSTATICS */
1541 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1542 ewrt = _mm_mul_pd(r11,ewtabscale);
1543 ewitab = _mm_cvttpd_epi32(ewrt);
1545 eweps = _mm_frcz_pd(ewrt);
1547 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1549 twoeweps = _mm_add_pd(eweps,eweps);
1550 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1552 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1553 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1557 /* Update vectorial force */
1558 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1559 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1560 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1562 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1563 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1564 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1566 /**************************
1567 * CALCULATE INTERACTIONS *
1568 **************************/
1570 r12 = _mm_mul_pd(rsq12,rinv12);
1572 /* EWALD ELECTROSTATICS */
1574 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1575 ewrt = _mm_mul_pd(r12,ewtabscale);
1576 ewitab = _mm_cvttpd_epi32(ewrt);
1578 eweps = _mm_frcz_pd(ewrt);
1580 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1582 twoeweps = _mm_add_pd(eweps,eweps);
1583 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1585 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1586 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1590 /* Update vectorial force */
1591 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1592 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1593 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1595 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1596 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1597 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 r20 = _mm_mul_pd(rsq20,rinv20);
1605 /* EWALD ELECTROSTATICS */
1607 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1608 ewrt = _mm_mul_pd(r20,ewtabscale);
1609 ewitab = _mm_cvttpd_epi32(ewrt);
1611 eweps = _mm_frcz_pd(ewrt);
1613 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1615 twoeweps = _mm_add_pd(eweps,eweps);
1616 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1618 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1619 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1623 /* Update vectorial force */
1624 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1625 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1626 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1628 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1629 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1630 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1632 /**************************
1633 * CALCULATE INTERACTIONS *
1634 **************************/
1636 r21 = _mm_mul_pd(rsq21,rinv21);
1638 /* EWALD ELECTROSTATICS */
1640 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1641 ewrt = _mm_mul_pd(r21,ewtabscale);
1642 ewitab = _mm_cvttpd_epi32(ewrt);
1644 eweps = _mm_frcz_pd(ewrt);
1646 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1648 twoeweps = _mm_add_pd(eweps,eweps);
1649 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1651 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1652 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1656 /* Update vectorial force */
1657 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1658 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1659 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1661 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1662 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1663 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 r22 = _mm_mul_pd(rsq22,rinv22);
1671 /* EWALD ELECTROSTATICS */
1673 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1674 ewrt = _mm_mul_pd(r22,ewtabscale);
1675 ewitab = _mm_cvttpd_epi32(ewrt);
1677 eweps = _mm_frcz_pd(ewrt);
1679 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1681 twoeweps = _mm_add_pd(eweps,eweps);
1682 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1684 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1685 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1689 /* Update vectorial force */
1690 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1691 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1692 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1694 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1695 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1696 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1698 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1700 /* Inner loop uses 351 flops */
1703 if(jidx<j_index_end)
1707 j_coord_offsetA = DIM*jnrA;
1709 /* load j atom coordinates */
1710 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1711 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1713 /* Calculate displacement vector */
1714 dx00 = _mm_sub_pd(ix0,jx0);
1715 dy00 = _mm_sub_pd(iy0,jy0);
1716 dz00 = _mm_sub_pd(iz0,jz0);
1717 dx01 = _mm_sub_pd(ix0,jx1);
1718 dy01 = _mm_sub_pd(iy0,jy1);
1719 dz01 = _mm_sub_pd(iz0,jz1);
1720 dx02 = _mm_sub_pd(ix0,jx2);
1721 dy02 = _mm_sub_pd(iy0,jy2);
1722 dz02 = _mm_sub_pd(iz0,jz2);
1723 dx10 = _mm_sub_pd(ix1,jx0);
1724 dy10 = _mm_sub_pd(iy1,jy0);
1725 dz10 = _mm_sub_pd(iz1,jz0);
1726 dx11 = _mm_sub_pd(ix1,jx1);
1727 dy11 = _mm_sub_pd(iy1,jy1);
1728 dz11 = _mm_sub_pd(iz1,jz1);
1729 dx12 = _mm_sub_pd(ix1,jx2);
1730 dy12 = _mm_sub_pd(iy1,jy2);
1731 dz12 = _mm_sub_pd(iz1,jz2);
1732 dx20 = _mm_sub_pd(ix2,jx0);
1733 dy20 = _mm_sub_pd(iy2,jy0);
1734 dz20 = _mm_sub_pd(iz2,jz0);
1735 dx21 = _mm_sub_pd(ix2,jx1);
1736 dy21 = _mm_sub_pd(iy2,jy1);
1737 dz21 = _mm_sub_pd(iz2,jz1);
1738 dx22 = _mm_sub_pd(ix2,jx2);
1739 dy22 = _mm_sub_pd(iy2,jy2);
1740 dz22 = _mm_sub_pd(iz2,jz2);
1742 /* Calculate squared distance and things based on it */
1743 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1744 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1745 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1746 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1747 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1748 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1749 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1750 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1751 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1753 rinv00 = avx128fma_invsqrt_d(rsq00);
1754 rinv01 = avx128fma_invsqrt_d(rsq01);
1755 rinv02 = avx128fma_invsqrt_d(rsq02);
1756 rinv10 = avx128fma_invsqrt_d(rsq10);
1757 rinv11 = avx128fma_invsqrt_d(rsq11);
1758 rinv12 = avx128fma_invsqrt_d(rsq12);
1759 rinv20 = avx128fma_invsqrt_d(rsq20);
1760 rinv21 = avx128fma_invsqrt_d(rsq21);
1761 rinv22 = avx128fma_invsqrt_d(rsq22);
1763 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1764 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1765 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1766 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1767 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1768 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1769 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1770 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1771 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1773 fjx0 = _mm_setzero_pd();
1774 fjy0 = _mm_setzero_pd();
1775 fjz0 = _mm_setzero_pd();
1776 fjx1 = _mm_setzero_pd();
1777 fjy1 = _mm_setzero_pd();
1778 fjz1 = _mm_setzero_pd();
1779 fjx2 = _mm_setzero_pd();
1780 fjy2 = _mm_setzero_pd();
1781 fjz2 = _mm_setzero_pd();
1783 /**************************
1784 * CALCULATE INTERACTIONS *
1785 **************************/
1787 r00 = _mm_mul_pd(rsq00,rinv00);
1789 /* EWALD ELECTROSTATICS */
1791 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1792 ewrt = _mm_mul_pd(r00,ewtabscale);
1793 ewitab = _mm_cvttpd_epi32(ewrt);
1795 eweps = _mm_frcz_pd(ewrt);
1797 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1799 twoeweps = _mm_add_pd(eweps,eweps);
1800 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1801 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1802 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1806 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1808 /* Update vectorial force */
1809 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1810 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1811 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1813 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1814 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1815 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 r01 = _mm_mul_pd(rsq01,rinv01);
1823 /* EWALD ELECTROSTATICS */
1825 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1826 ewrt = _mm_mul_pd(r01,ewtabscale);
1827 ewitab = _mm_cvttpd_epi32(ewrt);
1829 eweps = _mm_frcz_pd(ewrt);
1831 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1833 twoeweps = _mm_add_pd(eweps,eweps);
1834 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1835 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1836 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1840 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1842 /* Update vectorial force */
1843 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1844 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1845 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1847 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1848 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1849 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1851 /**************************
1852 * CALCULATE INTERACTIONS *
1853 **************************/
1855 r02 = _mm_mul_pd(rsq02,rinv02);
1857 /* EWALD ELECTROSTATICS */
1859 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1860 ewrt = _mm_mul_pd(r02,ewtabscale);
1861 ewitab = _mm_cvttpd_epi32(ewrt);
1863 eweps = _mm_frcz_pd(ewrt);
1865 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1867 twoeweps = _mm_add_pd(eweps,eweps);
1868 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1869 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1870 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1874 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1876 /* Update vectorial force */
1877 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1878 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1879 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1881 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1882 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1883 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1885 /**************************
1886 * CALCULATE INTERACTIONS *
1887 **************************/
1889 r10 = _mm_mul_pd(rsq10,rinv10);
1891 /* EWALD ELECTROSTATICS */
1893 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1894 ewrt = _mm_mul_pd(r10,ewtabscale);
1895 ewitab = _mm_cvttpd_epi32(ewrt);
1897 eweps = _mm_frcz_pd(ewrt);
1899 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1901 twoeweps = _mm_add_pd(eweps,eweps);
1902 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1903 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1904 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1908 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1910 /* Update vectorial force */
1911 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1912 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1913 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1915 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1916 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1917 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 r11 = _mm_mul_pd(rsq11,rinv11);
1925 /* EWALD ELECTROSTATICS */
1927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1928 ewrt = _mm_mul_pd(r11,ewtabscale);
1929 ewitab = _mm_cvttpd_epi32(ewrt);
1931 eweps = _mm_frcz_pd(ewrt);
1933 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1935 twoeweps = _mm_add_pd(eweps,eweps);
1936 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1937 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1938 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1942 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1944 /* Update vectorial force */
1945 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1946 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1947 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1949 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1950 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1951 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1953 /**************************
1954 * CALCULATE INTERACTIONS *
1955 **************************/
1957 r12 = _mm_mul_pd(rsq12,rinv12);
1959 /* EWALD ELECTROSTATICS */
1961 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1962 ewrt = _mm_mul_pd(r12,ewtabscale);
1963 ewitab = _mm_cvttpd_epi32(ewrt);
1965 eweps = _mm_frcz_pd(ewrt);
1967 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1969 twoeweps = _mm_add_pd(eweps,eweps);
1970 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1971 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1972 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1976 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1978 /* Update vectorial force */
1979 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1980 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1981 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1983 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1984 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1985 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1987 /**************************
1988 * CALCULATE INTERACTIONS *
1989 **************************/
1991 r20 = _mm_mul_pd(rsq20,rinv20);
1993 /* EWALD ELECTROSTATICS */
1995 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1996 ewrt = _mm_mul_pd(r20,ewtabscale);
1997 ewitab = _mm_cvttpd_epi32(ewrt);
1999 eweps = _mm_frcz_pd(ewrt);
2001 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2003 twoeweps = _mm_add_pd(eweps,eweps);
2004 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2005 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2006 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2010 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2012 /* Update vectorial force */
2013 fix2 = _mm_macc_pd(dx20,fscal,fix2);
2014 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
2015 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
2017 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
2018 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
2019 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
2021 /**************************
2022 * CALCULATE INTERACTIONS *
2023 **************************/
2025 r21 = _mm_mul_pd(rsq21,rinv21);
2027 /* EWALD ELECTROSTATICS */
2029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2030 ewrt = _mm_mul_pd(r21,ewtabscale);
2031 ewitab = _mm_cvttpd_epi32(ewrt);
2033 eweps = _mm_frcz_pd(ewrt);
2035 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2037 twoeweps = _mm_add_pd(eweps,eweps);
2038 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2039 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2040 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2044 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2046 /* Update vectorial force */
2047 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2048 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2049 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2051 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2052 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2053 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2055 /**************************
2056 * CALCULATE INTERACTIONS *
2057 **************************/
2059 r22 = _mm_mul_pd(rsq22,rinv22);
2061 /* EWALD ELECTROSTATICS */
2063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2064 ewrt = _mm_mul_pd(r22,ewtabscale);
2065 ewitab = _mm_cvttpd_epi32(ewrt);
2067 eweps = _mm_frcz_pd(ewrt);
2069 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2071 twoeweps = _mm_add_pd(eweps,eweps);
2072 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2073 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2074 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2078 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2080 /* Update vectorial force */
2081 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2082 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2083 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2085 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2086 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2087 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2089 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2091 /* Inner loop uses 351 flops */
2094 /* End of innermost loop */
2096 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2097 f+i_coord_offset,fshift+i_shift_offset);
2099 /* Increment number of inner iterations */
2100 inneriter += j_index_end - j_index_start;
2102 /* Outer loop uses 18 flops */
2105 /* Increment number of outer iterations */
2108 /* Update outer/inner flops */
2110 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*351);