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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
126 ewtab = fr->ic->tabq_coul_FDV0;
127 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
128 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
155 /* Get outer coordinate index */
157 i_coord_offset = DIM*inr;
159 /* Load i particle coords and add shift vector */
160 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
163 fix0 = _mm_setzero_pd();
164 fiy0 = _mm_setzero_pd();
165 fiz0 = _mm_setzero_pd();
166 fix1 = _mm_setzero_pd();
167 fiy1 = _mm_setzero_pd();
168 fiz1 = _mm_setzero_pd();
169 fix2 = _mm_setzero_pd();
170 fiy2 = _mm_setzero_pd();
171 fiz2 = _mm_setzero_pd();
173 /* Reset potential sums */
174 velecsum = _mm_setzero_pd();
175 vvdwsum = _mm_setzero_pd();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
181 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 /* Calculate displacement vector */
192 dx00 = _mm_sub_pd(ix0,jx0);
193 dy00 = _mm_sub_pd(iy0,jy0);
194 dz00 = _mm_sub_pd(iz0,jz0);
195 dx10 = _mm_sub_pd(ix1,jx0);
196 dy10 = _mm_sub_pd(iy1,jy0);
197 dz10 = _mm_sub_pd(iz1,jz0);
198 dx20 = _mm_sub_pd(ix2,jx0);
199 dy20 = _mm_sub_pd(iy2,jy0);
200 dz20 = _mm_sub_pd(iz2,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
207 rinv00 = gmx_mm_invsqrt_pd(rsq00);
208 rinv10 = gmx_mm_invsqrt_pd(rsq10);
209 rinv20 = gmx_mm_invsqrt_pd(rsq20);
211 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
212 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
213 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
215 /* Load parameters for j particles */
216 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
217 vdwjidx0A = 2*vdwtype[jnrA+0];
218 vdwjidx0B = 2*vdwtype[jnrB+0];
220 fjx0 = _mm_setzero_pd();
221 fjy0 = _mm_setzero_pd();
222 fjz0 = _mm_setzero_pd();
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _mm_mul_pd(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm_mul_pd(iq0,jq0);
232 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
233 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
235 /* EWALD ELECTROSTATICS */
237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
238 ewrt = _mm_mul_pd(r00,ewtabscale);
239 ewitab = _mm_cvttpd_epi32(ewrt);
240 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
241 ewitab = _mm_slli_epi32(ewitab,2);
242 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
243 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
244 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
245 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
246 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
247 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
248 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
249 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
250 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
251 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
253 /* LENNARD-JONES DISPERSION/REPULSION */
255 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
256 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
257 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
258 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
259 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
261 /* Update potential sum for this i atom from the interaction with this j atom. */
262 velecsum = _mm_add_pd(velecsum,velec);
263 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
265 fscal = _mm_add_pd(felec,fvdw);
267 /* Calculate temporary vectorial force */
268 tx = _mm_mul_pd(fscal,dx00);
269 ty = _mm_mul_pd(fscal,dy00);
270 tz = _mm_mul_pd(fscal,dz00);
272 /* Update vectorial force */
273 fix0 = _mm_add_pd(fix0,tx);
274 fiy0 = _mm_add_pd(fiy0,ty);
275 fiz0 = _mm_add_pd(fiz0,tz);
277 fjx0 = _mm_add_pd(fjx0,tx);
278 fjy0 = _mm_add_pd(fjy0,ty);
279 fjz0 = _mm_add_pd(fjz0,tz);
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 r10 = _mm_mul_pd(rsq10,rinv10);
287 /* Compute parameters for interactions between i and j atoms */
288 qq10 = _mm_mul_pd(iq1,jq0);
290 /* EWALD ELECTROSTATICS */
292 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
293 ewrt = _mm_mul_pd(r10,ewtabscale);
294 ewitab = _mm_cvttpd_epi32(ewrt);
295 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
296 ewitab = _mm_slli_epi32(ewitab,2);
297 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
298 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
299 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
300 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
301 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
302 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
303 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
304 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
305 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
306 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm_add_pd(velecsum,velec);
313 /* Calculate temporary vectorial force */
314 tx = _mm_mul_pd(fscal,dx10);
315 ty = _mm_mul_pd(fscal,dy10);
316 tz = _mm_mul_pd(fscal,dz10);
318 /* Update vectorial force */
319 fix1 = _mm_add_pd(fix1,tx);
320 fiy1 = _mm_add_pd(fiy1,ty);
321 fiz1 = _mm_add_pd(fiz1,tz);
323 fjx0 = _mm_add_pd(fjx0,tx);
324 fjy0 = _mm_add_pd(fjy0,ty);
325 fjz0 = _mm_add_pd(fjz0,tz);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 r20 = _mm_mul_pd(rsq20,rinv20);
333 /* Compute parameters for interactions between i and j atoms */
334 qq20 = _mm_mul_pd(iq2,jq0);
336 /* EWALD ELECTROSTATICS */
338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
339 ewrt = _mm_mul_pd(r20,ewtabscale);
340 ewitab = _mm_cvttpd_epi32(ewrt);
341 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
342 ewitab = _mm_slli_epi32(ewitab,2);
343 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
344 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
345 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
346 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
347 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
348 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
349 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
350 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
351 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
352 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm_add_pd(velecsum,velec);
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx20);
361 ty = _mm_mul_pd(fscal,dy20);
362 tz = _mm_mul_pd(fscal,dz20);
364 /* Update vectorial force */
365 fix2 = _mm_add_pd(fix2,tx);
366 fiy2 = _mm_add_pd(fiy2,ty);
367 fiz2 = _mm_add_pd(fiz2,tz);
369 fjx0 = _mm_add_pd(fjx0,tx);
370 fjy0 = _mm_add_pd(fjy0,ty);
371 fjz0 = _mm_add_pd(fjz0,tz);
373 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
375 /* Inner loop uses 138 flops */
382 j_coord_offsetA = DIM*jnrA;
384 /* load j atom coordinates */
385 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
388 /* Calculate displacement vector */
389 dx00 = _mm_sub_pd(ix0,jx0);
390 dy00 = _mm_sub_pd(iy0,jy0);
391 dz00 = _mm_sub_pd(iz0,jz0);
392 dx10 = _mm_sub_pd(ix1,jx0);
393 dy10 = _mm_sub_pd(iy1,jy0);
394 dz10 = _mm_sub_pd(iz1,jz0);
395 dx20 = _mm_sub_pd(ix2,jx0);
396 dy20 = _mm_sub_pd(iy2,jy0);
397 dz20 = _mm_sub_pd(iz2,jz0);
399 /* Calculate squared distance and things based on it */
400 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
401 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
402 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
404 rinv00 = gmx_mm_invsqrt_pd(rsq00);
405 rinv10 = gmx_mm_invsqrt_pd(rsq10);
406 rinv20 = gmx_mm_invsqrt_pd(rsq20);
408 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
409 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
410 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
412 /* Load parameters for j particles */
413 jq0 = _mm_load_sd(charge+jnrA+0);
414 vdwjidx0A = 2*vdwtype[jnrA+0];
416 fjx0 = _mm_setzero_pd();
417 fjy0 = _mm_setzero_pd();
418 fjz0 = _mm_setzero_pd();
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 r00 = _mm_mul_pd(rsq00,rinv00);
426 /* Compute parameters for interactions between i and j atoms */
427 qq00 = _mm_mul_pd(iq0,jq0);
428 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
430 /* EWALD ELECTROSTATICS */
432 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
433 ewrt = _mm_mul_pd(r00,ewtabscale);
434 ewitab = _mm_cvttpd_epi32(ewrt);
435 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
436 ewitab = _mm_slli_epi32(ewitab,2);
437 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
438 ewtabD = _mm_setzero_pd();
439 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
440 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
441 ewtabFn = _mm_setzero_pd();
442 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
443 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
444 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
445 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
446 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
448 /* LENNARD-JONES DISPERSION/REPULSION */
450 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
451 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
452 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
453 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
454 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
458 velecsum = _mm_add_pd(velecsum,velec);
459 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
460 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
462 fscal = _mm_add_pd(felec,fvdw);
464 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_pd(fscal,dx00);
468 ty = _mm_mul_pd(fscal,dy00);
469 tz = _mm_mul_pd(fscal,dz00);
471 /* Update vectorial force */
472 fix0 = _mm_add_pd(fix0,tx);
473 fiy0 = _mm_add_pd(fiy0,ty);
474 fiz0 = _mm_add_pd(fiz0,tz);
476 fjx0 = _mm_add_pd(fjx0,tx);
477 fjy0 = _mm_add_pd(fjy0,ty);
478 fjz0 = _mm_add_pd(fjz0,tz);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 r10 = _mm_mul_pd(rsq10,rinv10);
486 /* Compute parameters for interactions between i and j atoms */
487 qq10 = _mm_mul_pd(iq1,jq0);
489 /* EWALD ELECTROSTATICS */
491 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
492 ewrt = _mm_mul_pd(r10,ewtabscale);
493 ewitab = _mm_cvttpd_epi32(ewrt);
494 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
495 ewitab = _mm_slli_epi32(ewitab,2);
496 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
497 ewtabD = _mm_setzero_pd();
498 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
499 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
500 ewtabFn = _mm_setzero_pd();
501 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
502 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
503 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
504 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
505 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
509 velecsum = _mm_add_pd(velecsum,velec);
513 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_pd(fscal,dx10);
517 ty = _mm_mul_pd(fscal,dy10);
518 tz = _mm_mul_pd(fscal,dz10);
520 /* Update vectorial force */
521 fix1 = _mm_add_pd(fix1,tx);
522 fiy1 = _mm_add_pd(fiy1,ty);
523 fiz1 = _mm_add_pd(fiz1,tz);
525 fjx0 = _mm_add_pd(fjx0,tx);
526 fjy0 = _mm_add_pd(fjy0,ty);
527 fjz0 = _mm_add_pd(fjz0,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r20 = _mm_mul_pd(rsq20,rinv20);
535 /* Compute parameters for interactions between i and j atoms */
536 qq20 = _mm_mul_pd(iq2,jq0);
538 /* EWALD ELECTROSTATICS */
540 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
541 ewrt = _mm_mul_pd(r20,ewtabscale);
542 ewitab = _mm_cvttpd_epi32(ewrt);
543 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
544 ewitab = _mm_slli_epi32(ewitab,2);
545 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
546 ewtabD = _mm_setzero_pd();
547 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
548 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
549 ewtabFn = _mm_setzero_pd();
550 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
551 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
552 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
553 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
554 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_pd(fscal,dx20);
566 ty = _mm_mul_pd(fscal,dy20);
567 tz = _mm_mul_pd(fscal,dz20);
569 /* Update vectorial force */
570 fix2 = _mm_add_pd(fix2,tx);
571 fiy2 = _mm_add_pd(fiy2,ty);
572 fiz2 = _mm_add_pd(fiz2,tz);
574 fjx0 = _mm_add_pd(fjx0,tx);
575 fjy0 = _mm_add_pd(fjy0,ty);
576 fjz0 = _mm_add_pd(fjz0,tz);
578 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
580 /* Inner loop uses 138 flops */
583 /* End of innermost loop */
585 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
586 f+i_coord_offset,fshift+i_shift_offset);
589 /* Update potential energies */
590 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
591 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
593 /* Increment number of inner iterations */
594 inneriter += j_index_end - j_index_start;
596 /* Outer loop uses 20 flops */
599 /* Increment number of outer iterations */
602 /* Update outer/inner flops */
604 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
607 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_double
608 * Electrostatics interaction: Ewald
609 * VdW interaction: LennardJones
610 * Geometry: Water3-Particle
611 * Calculate force/pot: Force
614 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_double
615 (t_nblist * gmx_restrict nlist,
616 rvec * gmx_restrict xx,
617 rvec * gmx_restrict ff,
618 t_forcerec * gmx_restrict fr,
619 t_mdatoms * gmx_restrict mdatoms,
620 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
621 t_nrnb * gmx_restrict nrnb)
623 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
624 * just 0 for non-waters.
625 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
626 * jnr indices corresponding to data put in the four positions in the SIMD register.
628 int i_shift_offset,i_coord_offset,outeriter,inneriter;
629 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
631 int j_coord_offsetA,j_coord_offsetB;
632 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
634 real *shiftvec,*fshift,*x,*f;
635 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
637 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
639 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
641 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
642 int vdwjidx0A,vdwjidx0B;
643 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
644 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
645 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
646 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
647 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
650 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
653 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
654 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
656 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
658 __m128d dummy_mask,cutoff_mask;
659 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
660 __m128d one = _mm_set1_pd(1.0);
661 __m128d two = _mm_set1_pd(2.0);
667 jindex = nlist->jindex;
669 shiftidx = nlist->shift;
671 shiftvec = fr->shift_vec[0];
672 fshift = fr->fshift[0];
673 facel = _mm_set1_pd(fr->epsfac);
674 charge = mdatoms->chargeA;
675 nvdwtype = fr->ntype;
677 vdwtype = mdatoms->typeA;
679 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
680 ewtab = fr->ic->tabq_coul_F;
681 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
682 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
684 /* Setup water-specific parameters */
685 inr = nlist->iinr[0];
686 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
687 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
688 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
689 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
691 /* Avoid stupid compiler warnings */
699 /* Start outer loop over neighborlists */
700 for(iidx=0; iidx<nri; iidx++)
702 /* Load shift vector for this list */
703 i_shift_offset = DIM*shiftidx[iidx];
705 /* Load limits for loop over neighbors */
706 j_index_start = jindex[iidx];
707 j_index_end = jindex[iidx+1];
709 /* Get outer coordinate index */
711 i_coord_offset = DIM*inr;
713 /* Load i particle coords and add shift vector */
714 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
715 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
717 fix0 = _mm_setzero_pd();
718 fiy0 = _mm_setzero_pd();
719 fiz0 = _mm_setzero_pd();
720 fix1 = _mm_setzero_pd();
721 fiy1 = _mm_setzero_pd();
722 fiz1 = _mm_setzero_pd();
723 fix2 = _mm_setzero_pd();
724 fiy2 = _mm_setzero_pd();
725 fiz2 = _mm_setzero_pd();
727 /* Start inner kernel loop */
728 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
731 /* Get j neighbor index, and coordinate index */
734 j_coord_offsetA = DIM*jnrA;
735 j_coord_offsetB = DIM*jnrB;
737 /* load j atom coordinates */
738 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
741 /* Calculate displacement vector */
742 dx00 = _mm_sub_pd(ix0,jx0);
743 dy00 = _mm_sub_pd(iy0,jy0);
744 dz00 = _mm_sub_pd(iz0,jz0);
745 dx10 = _mm_sub_pd(ix1,jx0);
746 dy10 = _mm_sub_pd(iy1,jy0);
747 dz10 = _mm_sub_pd(iz1,jz0);
748 dx20 = _mm_sub_pd(ix2,jx0);
749 dy20 = _mm_sub_pd(iy2,jy0);
750 dz20 = _mm_sub_pd(iz2,jz0);
752 /* Calculate squared distance and things based on it */
753 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
754 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
755 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
757 rinv00 = gmx_mm_invsqrt_pd(rsq00);
758 rinv10 = gmx_mm_invsqrt_pd(rsq10);
759 rinv20 = gmx_mm_invsqrt_pd(rsq20);
761 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
762 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
763 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
765 /* Load parameters for j particles */
766 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
767 vdwjidx0A = 2*vdwtype[jnrA+0];
768 vdwjidx0B = 2*vdwtype[jnrB+0];
770 fjx0 = _mm_setzero_pd();
771 fjy0 = _mm_setzero_pd();
772 fjz0 = _mm_setzero_pd();
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 r00 = _mm_mul_pd(rsq00,rinv00);
780 /* Compute parameters for interactions between i and j atoms */
781 qq00 = _mm_mul_pd(iq0,jq0);
782 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
783 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
785 /* EWALD ELECTROSTATICS */
787 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
788 ewrt = _mm_mul_pd(r00,ewtabscale);
789 ewitab = _mm_cvttpd_epi32(ewrt);
790 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
791 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
793 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
794 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
796 /* LENNARD-JONES DISPERSION/REPULSION */
798 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
799 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
801 fscal = _mm_add_pd(felec,fvdw);
803 /* Calculate temporary vectorial force */
804 tx = _mm_mul_pd(fscal,dx00);
805 ty = _mm_mul_pd(fscal,dy00);
806 tz = _mm_mul_pd(fscal,dz00);
808 /* Update vectorial force */
809 fix0 = _mm_add_pd(fix0,tx);
810 fiy0 = _mm_add_pd(fiy0,ty);
811 fiz0 = _mm_add_pd(fiz0,tz);
813 fjx0 = _mm_add_pd(fjx0,tx);
814 fjy0 = _mm_add_pd(fjy0,ty);
815 fjz0 = _mm_add_pd(fjz0,tz);
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 r10 = _mm_mul_pd(rsq10,rinv10);
823 /* Compute parameters for interactions between i and j atoms */
824 qq10 = _mm_mul_pd(iq1,jq0);
826 /* EWALD ELECTROSTATICS */
828 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
829 ewrt = _mm_mul_pd(r10,ewtabscale);
830 ewitab = _mm_cvttpd_epi32(ewrt);
831 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
832 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
834 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
835 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
839 /* Calculate temporary vectorial force */
840 tx = _mm_mul_pd(fscal,dx10);
841 ty = _mm_mul_pd(fscal,dy10);
842 tz = _mm_mul_pd(fscal,dz10);
844 /* Update vectorial force */
845 fix1 = _mm_add_pd(fix1,tx);
846 fiy1 = _mm_add_pd(fiy1,ty);
847 fiz1 = _mm_add_pd(fiz1,tz);
849 fjx0 = _mm_add_pd(fjx0,tx);
850 fjy0 = _mm_add_pd(fjy0,ty);
851 fjz0 = _mm_add_pd(fjz0,tz);
853 /**************************
854 * CALCULATE INTERACTIONS *
855 **************************/
857 r20 = _mm_mul_pd(rsq20,rinv20);
859 /* Compute parameters for interactions between i and j atoms */
860 qq20 = _mm_mul_pd(iq2,jq0);
862 /* EWALD ELECTROSTATICS */
864 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
865 ewrt = _mm_mul_pd(r20,ewtabscale);
866 ewitab = _mm_cvttpd_epi32(ewrt);
867 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
868 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
870 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
871 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
875 /* Calculate temporary vectorial force */
876 tx = _mm_mul_pd(fscal,dx20);
877 ty = _mm_mul_pd(fscal,dy20);
878 tz = _mm_mul_pd(fscal,dz20);
880 /* Update vectorial force */
881 fix2 = _mm_add_pd(fix2,tx);
882 fiy2 = _mm_add_pd(fiy2,ty);
883 fiz2 = _mm_add_pd(fiz2,tz);
885 fjx0 = _mm_add_pd(fjx0,tx);
886 fjy0 = _mm_add_pd(fjy0,ty);
887 fjz0 = _mm_add_pd(fjz0,tz);
889 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
891 /* Inner loop uses 118 flops */
898 j_coord_offsetA = DIM*jnrA;
900 /* load j atom coordinates */
901 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
904 /* Calculate displacement vector */
905 dx00 = _mm_sub_pd(ix0,jx0);
906 dy00 = _mm_sub_pd(iy0,jy0);
907 dz00 = _mm_sub_pd(iz0,jz0);
908 dx10 = _mm_sub_pd(ix1,jx0);
909 dy10 = _mm_sub_pd(iy1,jy0);
910 dz10 = _mm_sub_pd(iz1,jz0);
911 dx20 = _mm_sub_pd(ix2,jx0);
912 dy20 = _mm_sub_pd(iy2,jy0);
913 dz20 = _mm_sub_pd(iz2,jz0);
915 /* Calculate squared distance and things based on it */
916 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
917 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
918 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
920 rinv00 = gmx_mm_invsqrt_pd(rsq00);
921 rinv10 = gmx_mm_invsqrt_pd(rsq10);
922 rinv20 = gmx_mm_invsqrt_pd(rsq20);
924 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
925 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
926 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
928 /* Load parameters for j particles */
929 jq0 = _mm_load_sd(charge+jnrA+0);
930 vdwjidx0A = 2*vdwtype[jnrA+0];
932 fjx0 = _mm_setzero_pd();
933 fjy0 = _mm_setzero_pd();
934 fjz0 = _mm_setzero_pd();
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 r00 = _mm_mul_pd(rsq00,rinv00);
942 /* Compute parameters for interactions between i and j atoms */
943 qq00 = _mm_mul_pd(iq0,jq0);
944 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
946 /* EWALD ELECTROSTATICS */
948 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
949 ewrt = _mm_mul_pd(r00,ewtabscale);
950 ewitab = _mm_cvttpd_epi32(ewrt);
951 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
952 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
953 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
954 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
956 /* LENNARD-JONES DISPERSION/REPULSION */
958 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
959 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
961 fscal = _mm_add_pd(felec,fvdw);
963 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
965 /* Calculate temporary vectorial force */
966 tx = _mm_mul_pd(fscal,dx00);
967 ty = _mm_mul_pd(fscal,dy00);
968 tz = _mm_mul_pd(fscal,dz00);
970 /* Update vectorial force */
971 fix0 = _mm_add_pd(fix0,tx);
972 fiy0 = _mm_add_pd(fiy0,ty);
973 fiz0 = _mm_add_pd(fiz0,tz);
975 fjx0 = _mm_add_pd(fjx0,tx);
976 fjy0 = _mm_add_pd(fjy0,ty);
977 fjz0 = _mm_add_pd(fjz0,tz);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 r10 = _mm_mul_pd(rsq10,rinv10);
985 /* Compute parameters for interactions between i and j atoms */
986 qq10 = _mm_mul_pd(iq1,jq0);
988 /* EWALD ELECTROSTATICS */
990 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
991 ewrt = _mm_mul_pd(r10,ewtabscale);
992 ewitab = _mm_cvttpd_epi32(ewrt);
993 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
994 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
995 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
996 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1000 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_pd(fscal,dx10);
1004 ty = _mm_mul_pd(fscal,dy10);
1005 tz = _mm_mul_pd(fscal,dz10);
1007 /* Update vectorial force */
1008 fix1 = _mm_add_pd(fix1,tx);
1009 fiy1 = _mm_add_pd(fiy1,ty);
1010 fiz1 = _mm_add_pd(fiz1,tz);
1012 fjx0 = _mm_add_pd(fjx0,tx);
1013 fjy0 = _mm_add_pd(fjy0,ty);
1014 fjz0 = _mm_add_pd(fjz0,tz);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 r20 = _mm_mul_pd(rsq20,rinv20);
1022 /* Compute parameters for interactions between i and j atoms */
1023 qq20 = _mm_mul_pd(iq2,jq0);
1025 /* EWALD ELECTROSTATICS */
1027 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028 ewrt = _mm_mul_pd(r20,ewtabscale);
1029 ewitab = _mm_cvttpd_epi32(ewrt);
1030 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1031 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1032 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1033 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1037 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1039 /* Calculate temporary vectorial force */
1040 tx = _mm_mul_pd(fscal,dx20);
1041 ty = _mm_mul_pd(fscal,dy20);
1042 tz = _mm_mul_pd(fscal,dz20);
1044 /* Update vectorial force */
1045 fix2 = _mm_add_pd(fix2,tx);
1046 fiy2 = _mm_add_pd(fiy2,ty);
1047 fiz2 = _mm_add_pd(fiz2,tz);
1049 fjx0 = _mm_add_pd(fjx0,tx);
1050 fjy0 = _mm_add_pd(fjy0,ty);
1051 fjz0 = _mm_add_pd(fjz0,tz);
1053 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1055 /* Inner loop uses 118 flops */
1058 /* End of innermost loop */
1060 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1061 f+i_coord_offset,fshift+i_shift_offset);
1063 /* Increment number of inner iterations */
1064 inneriter += j_index_end - j_index_start;
1066 /* Outer loop uses 18 flops */
1069 /* Increment number of outer iterations */
1072 /* Update outer/inner flops */
1074 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);