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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
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]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Avoid stupid compiler warnings */
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
161 fix0 = _mm_setzero_pd();
162 fiy0 = _mm_setzero_pd();
163 fiz0 = _mm_setzero_pd();
164 fix1 = _mm_setzero_pd();
165 fiy1 = _mm_setzero_pd();
166 fiz1 = _mm_setzero_pd();
167 fix2 = _mm_setzero_pd();
168 fiy2 = _mm_setzero_pd();
169 fiz2 = _mm_setzero_pd();
171 /* Reset potential sums */
172 velecsum = _mm_setzero_pd();
173 vvdwsum = _mm_setzero_pd();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
179 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
185 /* load j atom coordinates */
186 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
189 /* Calculate displacement vector */
190 dx00 = _mm_sub_pd(ix0,jx0);
191 dy00 = _mm_sub_pd(iy0,jy0);
192 dz00 = _mm_sub_pd(iz0,jz0);
193 dx10 = _mm_sub_pd(ix1,jx0);
194 dy10 = _mm_sub_pd(iy1,jy0);
195 dz10 = _mm_sub_pd(iz1,jz0);
196 dx20 = _mm_sub_pd(ix2,jx0);
197 dy20 = _mm_sub_pd(iy2,jy0);
198 dz20 = _mm_sub_pd(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
202 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
203 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
205 rinv00 = gmx_mm_invsqrt_pd(rsq00);
206 rinv10 = gmx_mm_invsqrt_pd(rsq10);
207 rinv20 = gmx_mm_invsqrt_pd(rsq20);
209 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
210 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
211 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
215 vdwjidx0A = 2*vdwtype[jnrA+0];
216 vdwjidx0B = 2*vdwtype[jnrB+0];
218 fjx0 = _mm_setzero_pd();
219 fjy0 = _mm_setzero_pd();
220 fjz0 = _mm_setzero_pd();
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 r00 = _mm_mul_pd(rsq00,rinv00);
228 /* Compute parameters for interactions between i and j atoms */
229 qq00 = _mm_mul_pd(iq0,jq0);
230 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
231 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
233 /* EWALD ELECTROSTATICS */
235 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
236 ewrt = _mm_mul_pd(r00,ewtabscale);
237 ewitab = _mm_cvttpd_epi32(ewrt);
238 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
239 ewitab = _mm_slli_epi32(ewitab,2);
240 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
241 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
242 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
243 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
244 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
245 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
246 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
247 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
248 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
249 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
251 /* LENNARD-JONES DISPERSION/REPULSION */
253 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
254 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
255 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
256 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
257 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
259 /* Update potential sum for this i atom from the interaction with this j atom. */
260 velecsum = _mm_add_pd(velecsum,velec);
261 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
263 fscal = _mm_add_pd(felec,fvdw);
265 /* Calculate temporary vectorial force */
266 tx = _mm_mul_pd(fscal,dx00);
267 ty = _mm_mul_pd(fscal,dy00);
268 tz = _mm_mul_pd(fscal,dz00);
270 /* Update vectorial force */
271 fix0 = _mm_add_pd(fix0,tx);
272 fiy0 = _mm_add_pd(fiy0,ty);
273 fiz0 = _mm_add_pd(fiz0,tz);
275 fjx0 = _mm_add_pd(fjx0,tx);
276 fjy0 = _mm_add_pd(fjy0,ty);
277 fjz0 = _mm_add_pd(fjz0,tz);
279 /**************************
280 * CALCULATE INTERACTIONS *
281 **************************/
283 r10 = _mm_mul_pd(rsq10,rinv10);
285 /* Compute parameters for interactions between i and j atoms */
286 qq10 = _mm_mul_pd(iq1,jq0);
288 /* EWALD ELECTROSTATICS */
290 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
291 ewrt = _mm_mul_pd(r10,ewtabscale);
292 ewitab = _mm_cvttpd_epi32(ewrt);
293 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
294 ewitab = _mm_slli_epi32(ewitab,2);
295 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
296 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
297 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
298 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
299 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
300 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
301 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
302 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
303 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
304 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velecsum = _mm_add_pd(velecsum,velec);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_pd(fscal,dx10);
313 ty = _mm_mul_pd(fscal,dy10);
314 tz = _mm_mul_pd(fscal,dz10);
316 /* Update vectorial force */
317 fix1 = _mm_add_pd(fix1,tx);
318 fiy1 = _mm_add_pd(fiy1,ty);
319 fiz1 = _mm_add_pd(fiz1,tz);
321 fjx0 = _mm_add_pd(fjx0,tx);
322 fjy0 = _mm_add_pd(fjy0,ty);
323 fjz0 = _mm_add_pd(fjz0,tz);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 r20 = _mm_mul_pd(rsq20,rinv20);
331 /* Compute parameters for interactions between i and j atoms */
332 qq20 = _mm_mul_pd(iq2,jq0);
334 /* EWALD ELECTROSTATICS */
336 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
337 ewrt = _mm_mul_pd(r20,ewtabscale);
338 ewitab = _mm_cvttpd_epi32(ewrt);
339 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
340 ewitab = _mm_slli_epi32(ewitab,2);
341 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
342 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
343 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
344 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
345 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
346 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
347 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
348 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
349 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
350 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velecsum = _mm_add_pd(velecsum,velec);
357 /* Calculate temporary vectorial force */
358 tx = _mm_mul_pd(fscal,dx20);
359 ty = _mm_mul_pd(fscal,dy20);
360 tz = _mm_mul_pd(fscal,dz20);
362 /* Update vectorial force */
363 fix2 = _mm_add_pd(fix2,tx);
364 fiy2 = _mm_add_pd(fiy2,ty);
365 fiz2 = _mm_add_pd(fiz2,tz);
367 fjx0 = _mm_add_pd(fjx0,tx);
368 fjy0 = _mm_add_pd(fjy0,ty);
369 fjz0 = _mm_add_pd(fjz0,tz);
371 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
373 /* Inner loop uses 138 flops */
380 j_coord_offsetA = DIM*jnrA;
382 /* load j atom coordinates */
383 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
386 /* Calculate displacement vector */
387 dx00 = _mm_sub_pd(ix0,jx0);
388 dy00 = _mm_sub_pd(iy0,jy0);
389 dz00 = _mm_sub_pd(iz0,jz0);
390 dx10 = _mm_sub_pd(ix1,jx0);
391 dy10 = _mm_sub_pd(iy1,jy0);
392 dz10 = _mm_sub_pd(iz1,jz0);
393 dx20 = _mm_sub_pd(ix2,jx0);
394 dy20 = _mm_sub_pd(iy2,jy0);
395 dz20 = _mm_sub_pd(iz2,jz0);
397 /* Calculate squared distance and things based on it */
398 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
399 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
400 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
402 rinv00 = gmx_mm_invsqrt_pd(rsq00);
403 rinv10 = gmx_mm_invsqrt_pd(rsq10);
404 rinv20 = gmx_mm_invsqrt_pd(rsq20);
406 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
407 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
408 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
410 /* Load parameters for j particles */
411 jq0 = _mm_load_sd(charge+jnrA+0);
412 vdwjidx0A = 2*vdwtype[jnrA+0];
414 fjx0 = _mm_setzero_pd();
415 fjy0 = _mm_setzero_pd();
416 fjz0 = _mm_setzero_pd();
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 r00 = _mm_mul_pd(rsq00,rinv00);
424 /* Compute parameters for interactions between i and j atoms */
425 qq00 = _mm_mul_pd(iq0,jq0);
426 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
428 /* EWALD ELECTROSTATICS */
430 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
431 ewrt = _mm_mul_pd(r00,ewtabscale);
432 ewitab = _mm_cvttpd_epi32(ewrt);
433 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
434 ewitab = _mm_slli_epi32(ewitab,2);
435 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
436 ewtabD = _mm_setzero_pd();
437 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
438 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
439 ewtabFn = _mm_setzero_pd();
440 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
441 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
442 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
443 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
444 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
446 /* LENNARD-JONES DISPERSION/REPULSION */
448 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
449 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
450 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
451 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
452 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
456 velecsum = _mm_add_pd(velecsum,velec);
457 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
458 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
460 fscal = _mm_add_pd(felec,fvdw);
462 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
464 /* Calculate temporary vectorial force */
465 tx = _mm_mul_pd(fscal,dx00);
466 ty = _mm_mul_pd(fscal,dy00);
467 tz = _mm_mul_pd(fscal,dz00);
469 /* Update vectorial force */
470 fix0 = _mm_add_pd(fix0,tx);
471 fiy0 = _mm_add_pd(fiy0,ty);
472 fiz0 = _mm_add_pd(fiz0,tz);
474 fjx0 = _mm_add_pd(fjx0,tx);
475 fjy0 = _mm_add_pd(fjy0,ty);
476 fjz0 = _mm_add_pd(fjz0,tz);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r10 = _mm_mul_pd(rsq10,rinv10);
484 /* Compute parameters for interactions between i and j atoms */
485 qq10 = _mm_mul_pd(iq1,jq0);
487 /* EWALD ELECTROSTATICS */
489 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
490 ewrt = _mm_mul_pd(r10,ewtabscale);
491 ewitab = _mm_cvttpd_epi32(ewrt);
492 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
493 ewitab = _mm_slli_epi32(ewitab,2);
494 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
495 ewtabD = _mm_setzero_pd();
496 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
497 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
498 ewtabFn = _mm_setzero_pd();
499 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
500 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
501 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
502 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
503 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
507 velecsum = _mm_add_pd(velecsum,velec);
511 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
513 /* Calculate temporary vectorial force */
514 tx = _mm_mul_pd(fscal,dx10);
515 ty = _mm_mul_pd(fscal,dy10);
516 tz = _mm_mul_pd(fscal,dz10);
518 /* Update vectorial force */
519 fix1 = _mm_add_pd(fix1,tx);
520 fiy1 = _mm_add_pd(fiy1,ty);
521 fiz1 = _mm_add_pd(fiz1,tz);
523 fjx0 = _mm_add_pd(fjx0,tx);
524 fjy0 = _mm_add_pd(fjy0,ty);
525 fjz0 = _mm_add_pd(fjz0,tz);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 r20 = _mm_mul_pd(rsq20,rinv20);
533 /* Compute parameters for interactions between i and j atoms */
534 qq20 = _mm_mul_pd(iq2,jq0);
536 /* EWALD ELECTROSTATICS */
538 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
539 ewrt = _mm_mul_pd(r20,ewtabscale);
540 ewitab = _mm_cvttpd_epi32(ewrt);
541 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
542 ewitab = _mm_slli_epi32(ewitab,2);
543 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
544 ewtabD = _mm_setzero_pd();
545 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
546 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
547 ewtabFn = _mm_setzero_pd();
548 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
549 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
550 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
551 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
552 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
556 velecsum = _mm_add_pd(velecsum,velec);
560 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
562 /* Calculate temporary vectorial force */
563 tx = _mm_mul_pd(fscal,dx20);
564 ty = _mm_mul_pd(fscal,dy20);
565 tz = _mm_mul_pd(fscal,dz20);
567 /* Update vectorial force */
568 fix2 = _mm_add_pd(fix2,tx);
569 fiy2 = _mm_add_pd(fiy2,ty);
570 fiz2 = _mm_add_pd(fiz2,tz);
572 fjx0 = _mm_add_pd(fjx0,tx);
573 fjy0 = _mm_add_pd(fjy0,ty);
574 fjz0 = _mm_add_pd(fjz0,tz);
576 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
578 /* Inner loop uses 138 flops */
581 /* End of innermost loop */
583 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
584 f+i_coord_offset,fshift+i_shift_offset);
587 /* Update potential energies */
588 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
589 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
591 /* Increment number of inner iterations */
592 inneriter += j_index_end - j_index_start;
594 /* Outer loop uses 20 flops */
597 /* Increment number of outer iterations */
600 /* Update outer/inner flops */
602 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
605 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_double
606 * Electrostatics interaction: Ewald
607 * VdW interaction: LennardJones
608 * Geometry: Water3-Particle
609 * Calculate force/pot: Force
612 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_double
613 (t_nblist * gmx_restrict nlist,
614 rvec * gmx_restrict xx,
615 rvec * gmx_restrict ff,
616 t_forcerec * gmx_restrict fr,
617 t_mdatoms * gmx_restrict mdatoms,
618 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
619 t_nrnb * gmx_restrict nrnb)
621 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
622 * just 0 for non-waters.
623 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
624 * jnr indices corresponding to data put in the four positions in the SIMD register.
626 int i_shift_offset,i_coord_offset,outeriter,inneriter;
627 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
629 int j_coord_offsetA,j_coord_offsetB;
630 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
632 real *shiftvec,*fshift,*x,*f;
633 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
635 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
637 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
639 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
640 int vdwjidx0A,vdwjidx0B;
641 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
642 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
643 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
644 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
645 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
648 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
651 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
652 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
654 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
656 __m128d dummy_mask,cutoff_mask;
657 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
658 __m128d one = _mm_set1_pd(1.0);
659 __m128d two = _mm_set1_pd(2.0);
665 jindex = nlist->jindex;
667 shiftidx = nlist->shift;
669 shiftvec = fr->shift_vec[0];
670 fshift = fr->fshift[0];
671 facel = _mm_set1_pd(fr->epsfac);
672 charge = mdatoms->chargeA;
673 nvdwtype = fr->ntype;
675 vdwtype = mdatoms->typeA;
677 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
678 ewtab = fr->ic->tabq_coul_F;
679 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
680 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
682 /* Setup water-specific parameters */
683 inr = nlist->iinr[0];
684 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
685 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
686 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
687 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
689 /* Avoid stupid compiler warnings */
697 /* Start outer loop over neighborlists */
698 for(iidx=0; iidx<nri; iidx++)
700 /* Load shift vector for this list */
701 i_shift_offset = DIM*shiftidx[iidx];
703 /* Load limits for loop over neighbors */
704 j_index_start = jindex[iidx];
705 j_index_end = jindex[iidx+1];
707 /* Get outer coordinate index */
709 i_coord_offset = DIM*inr;
711 /* Load i particle coords and add shift vector */
712 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
713 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
715 fix0 = _mm_setzero_pd();
716 fiy0 = _mm_setzero_pd();
717 fiz0 = _mm_setzero_pd();
718 fix1 = _mm_setzero_pd();
719 fiy1 = _mm_setzero_pd();
720 fiz1 = _mm_setzero_pd();
721 fix2 = _mm_setzero_pd();
722 fiy2 = _mm_setzero_pd();
723 fiz2 = _mm_setzero_pd();
725 /* Start inner kernel loop */
726 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
729 /* Get j neighbor index, and coordinate index */
732 j_coord_offsetA = DIM*jnrA;
733 j_coord_offsetB = DIM*jnrB;
735 /* load j atom coordinates */
736 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
739 /* Calculate displacement vector */
740 dx00 = _mm_sub_pd(ix0,jx0);
741 dy00 = _mm_sub_pd(iy0,jy0);
742 dz00 = _mm_sub_pd(iz0,jz0);
743 dx10 = _mm_sub_pd(ix1,jx0);
744 dy10 = _mm_sub_pd(iy1,jy0);
745 dz10 = _mm_sub_pd(iz1,jz0);
746 dx20 = _mm_sub_pd(ix2,jx0);
747 dy20 = _mm_sub_pd(iy2,jy0);
748 dz20 = _mm_sub_pd(iz2,jz0);
750 /* Calculate squared distance and things based on it */
751 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
752 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
753 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
755 rinv00 = gmx_mm_invsqrt_pd(rsq00);
756 rinv10 = gmx_mm_invsqrt_pd(rsq10);
757 rinv20 = gmx_mm_invsqrt_pd(rsq20);
759 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
760 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
761 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
763 /* Load parameters for j particles */
764 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
765 vdwjidx0A = 2*vdwtype[jnrA+0];
766 vdwjidx0B = 2*vdwtype[jnrB+0];
768 fjx0 = _mm_setzero_pd();
769 fjy0 = _mm_setzero_pd();
770 fjz0 = _mm_setzero_pd();
772 /**************************
773 * CALCULATE INTERACTIONS *
774 **************************/
776 r00 = _mm_mul_pd(rsq00,rinv00);
778 /* Compute parameters for interactions between i and j atoms */
779 qq00 = _mm_mul_pd(iq0,jq0);
780 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
781 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
783 /* EWALD ELECTROSTATICS */
785 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
786 ewrt = _mm_mul_pd(r00,ewtabscale);
787 ewitab = _mm_cvttpd_epi32(ewrt);
788 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
789 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
791 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
792 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
794 /* LENNARD-JONES DISPERSION/REPULSION */
796 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
797 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
799 fscal = _mm_add_pd(felec,fvdw);
801 /* Calculate temporary vectorial force */
802 tx = _mm_mul_pd(fscal,dx00);
803 ty = _mm_mul_pd(fscal,dy00);
804 tz = _mm_mul_pd(fscal,dz00);
806 /* Update vectorial force */
807 fix0 = _mm_add_pd(fix0,tx);
808 fiy0 = _mm_add_pd(fiy0,ty);
809 fiz0 = _mm_add_pd(fiz0,tz);
811 fjx0 = _mm_add_pd(fjx0,tx);
812 fjy0 = _mm_add_pd(fjy0,ty);
813 fjz0 = _mm_add_pd(fjz0,tz);
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
819 r10 = _mm_mul_pd(rsq10,rinv10);
821 /* Compute parameters for interactions between i and j atoms */
822 qq10 = _mm_mul_pd(iq1,jq0);
824 /* EWALD ELECTROSTATICS */
826 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
827 ewrt = _mm_mul_pd(r10,ewtabscale);
828 ewitab = _mm_cvttpd_epi32(ewrt);
829 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
830 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
832 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
833 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
837 /* Calculate temporary vectorial force */
838 tx = _mm_mul_pd(fscal,dx10);
839 ty = _mm_mul_pd(fscal,dy10);
840 tz = _mm_mul_pd(fscal,dz10);
842 /* Update vectorial force */
843 fix1 = _mm_add_pd(fix1,tx);
844 fiy1 = _mm_add_pd(fiy1,ty);
845 fiz1 = _mm_add_pd(fiz1,tz);
847 fjx0 = _mm_add_pd(fjx0,tx);
848 fjy0 = _mm_add_pd(fjy0,ty);
849 fjz0 = _mm_add_pd(fjz0,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 r20 = _mm_mul_pd(rsq20,rinv20);
857 /* Compute parameters for interactions between i and j atoms */
858 qq20 = _mm_mul_pd(iq2,jq0);
860 /* EWALD ELECTROSTATICS */
862 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
863 ewrt = _mm_mul_pd(r20,ewtabscale);
864 ewitab = _mm_cvttpd_epi32(ewrt);
865 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
866 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
868 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
869 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_pd(fscal,dx20);
875 ty = _mm_mul_pd(fscal,dy20);
876 tz = _mm_mul_pd(fscal,dz20);
878 /* Update vectorial force */
879 fix2 = _mm_add_pd(fix2,tx);
880 fiy2 = _mm_add_pd(fiy2,ty);
881 fiz2 = _mm_add_pd(fiz2,tz);
883 fjx0 = _mm_add_pd(fjx0,tx);
884 fjy0 = _mm_add_pd(fjy0,ty);
885 fjz0 = _mm_add_pd(fjz0,tz);
887 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
889 /* Inner loop uses 118 flops */
896 j_coord_offsetA = DIM*jnrA;
898 /* load j atom coordinates */
899 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
902 /* Calculate displacement vector */
903 dx00 = _mm_sub_pd(ix0,jx0);
904 dy00 = _mm_sub_pd(iy0,jy0);
905 dz00 = _mm_sub_pd(iz0,jz0);
906 dx10 = _mm_sub_pd(ix1,jx0);
907 dy10 = _mm_sub_pd(iy1,jy0);
908 dz10 = _mm_sub_pd(iz1,jz0);
909 dx20 = _mm_sub_pd(ix2,jx0);
910 dy20 = _mm_sub_pd(iy2,jy0);
911 dz20 = _mm_sub_pd(iz2,jz0);
913 /* Calculate squared distance and things based on it */
914 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
915 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
916 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
918 rinv00 = gmx_mm_invsqrt_pd(rsq00);
919 rinv10 = gmx_mm_invsqrt_pd(rsq10);
920 rinv20 = gmx_mm_invsqrt_pd(rsq20);
922 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
923 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
924 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
926 /* Load parameters for j particles */
927 jq0 = _mm_load_sd(charge+jnrA+0);
928 vdwjidx0A = 2*vdwtype[jnrA+0];
930 fjx0 = _mm_setzero_pd();
931 fjy0 = _mm_setzero_pd();
932 fjz0 = _mm_setzero_pd();
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 r00 = _mm_mul_pd(rsq00,rinv00);
940 /* Compute parameters for interactions between i and j atoms */
941 qq00 = _mm_mul_pd(iq0,jq0);
942 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
944 /* EWALD ELECTROSTATICS */
946 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
947 ewrt = _mm_mul_pd(r00,ewtabscale);
948 ewitab = _mm_cvttpd_epi32(ewrt);
949 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
950 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
951 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
952 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
954 /* LENNARD-JONES DISPERSION/REPULSION */
956 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
957 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
959 fscal = _mm_add_pd(felec,fvdw);
961 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_pd(fscal,dx00);
965 ty = _mm_mul_pd(fscal,dy00);
966 tz = _mm_mul_pd(fscal,dz00);
968 /* Update vectorial force */
969 fix0 = _mm_add_pd(fix0,tx);
970 fiy0 = _mm_add_pd(fiy0,ty);
971 fiz0 = _mm_add_pd(fiz0,tz);
973 fjx0 = _mm_add_pd(fjx0,tx);
974 fjy0 = _mm_add_pd(fjy0,ty);
975 fjz0 = _mm_add_pd(fjz0,tz);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 r10 = _mm_mul_pd(rsq10,rinv10);
983 /* Compute parameters for interactions between i and j atoms */
984 qq10 = _mm_mul_pd(iq1,jq0);
986 /* EWALD ELECTROSTATICS */
988 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
989 ewrt = _mm_mul_pd(r10,ewtabscale);
990 ewitab = _mm_cvttpd_epi32(ewrt);
991 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
992 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
993 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
994 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
998 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1000 /* Calculate temporary vectorial force */
1001 tx = _mm_mul_pd(fscal,dx10);
1002 ty = _mm_mul_pd(fscal,dy10);
1003 tz = _mm_mul_pd(fscal,dz10);
1005 /* Update vectorial force */
1006 fix1 = _mm_add_pd(fix1,tx);
1007 fiy1 = _mm_add_pd(fiy1,ty);
1008 fiz1 = _mm_add_pd(fiz1,tz);
1010 fjx0 = _mm_add_pd(fjx0,tx);
1011 fjy0 = _mm_add_pd(fjy0,ty);
1012 fjz0 = _mm_add_pd(fjz0,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 r20 = _mm_mul_pd(rsq20,rinv20);
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq20 = _mm_mul_pd(iq2,jq0);
1023 /* EWALD ELECTROSTATICS */
1025 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026 ewrt = _mm_mul_pd(r20,ewtabscale);
1027 ewitab = _mm_cvttpd_epi32(ewrt);
1028 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1029 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1030 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1031 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1035 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1037 /* Calculate temporary vectorial force */
1038 tx = _mm_mul_pd(fscal,dx20);
1039 ty = _mm_mul_pd(fscal,dy20);
1040 tz = _mm_mul_pd(fscal,dz20);
1042 /* Update vectorial force */
1043 fix2 = _mm_add_pd(fix2,tx);
1044 fiy2 = _mm_add_pd(fiy2,ty);
1045 fiz2 = _mm_add_pd(fiz2,tz);
1047 fjx0 = _mm_add_pd(fjx0,tx);
1048 fjy0 = _mm_add_pd(fjy0,ty);
1049 fjz0 = _mm_add_pd(fjz0,tz);
1051 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1053 /* Inner loop uses 118 flops */
1056 /* End of innermost loop */
1058 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1059 f+i_coord_offset,fshift+i_shift_offset);
1061 /* Increment number of inner iterations */
1062 inneriter += j_index_end - j_index_start;
1064 /* Outer loop uses 18 flops */
1067 /* Increment number of outer iterations */
1070 /* Update outer/inner flops */
1072 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);