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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse4_1_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;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
103 __m128d ewtabscale,eweps,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->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[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 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
164 fix0 = _mm_setzero_pd();
165 fiy0 = _mm_setzero_pd();
166 fiz0 = _mm_setzero_pd();
167 fix1 = _mm_setzero_pd();
168 fiy1 = _mm_setzero_pd();
169 fiz1 = _mm_setzero_pd();
170 fix2 = _mm_setzero_pd();
171 fiy2 = _mm_setzero_pd();
172 fiz2 = _mm_setzero_pd();
173 fix3 = _mm_setzero_pd();
174 fiy3 = _mm_setzero_pd();
175 fiz3 = _mm_setzero_pd();
177 /* Reset potential sums */
178 velecsum = _mm_setzero_pd();
179 vvdwsum = _mm_setzero_pd();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
185 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
191 /* load j atom coordinates */
192 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_pd(ix0,jx0);
197 dy00 = _mm_sub_pd(iy0,jy0);
198 dz00 = _mm_sub_pd(iz0,jz0);
199 dx10 = _mm_sub_pd(ix1,jx0);
200 dy10 = _mm_sub_pd(iy1,jy0);
201 dz10 = _mm_sub_pd(iz1,jz0);
202 dx20 = _mm_sub_pd(ix2,jx0);
203 dy20 = _mm_sub_pd(iy2,jy0);
204 dz20 = _mm_sub_pd(iz2,jz0);
205 dx30 = _mm_sub_pd(ix3,jx0);
206 dy30 = _mm_sub_pd(iy3,jy0);
207 dz30 = _mm_sub_pd(iz3,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
213 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
215 rinv10 = gmx_mm_invsqrt_pd(rsq10);
216 rinv20 = gmx_mm_invsqrt_pd(rsq20);
217 rinv30 = gmx_mm_invsqrt_pd(rsq30);
219 rinvsq00 = gmx_mm_inv_pd(rsq00);
220 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
221 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
222 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
224 /* Load parameters for j particles */
225 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
229 fjx0 = _mm_setzero_pd();
230 fjy0 = _mm_setzero_pd();
231 fjz0 = _mm_setzero_pd();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 /* Compute parameters for interactions between i and j atoms */
238 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
239 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
241 /* LENNARD-JONES DISPERSION/REPULSION */
243 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
244 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
245 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
246 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
247 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
254 /* Calculate temporary vectorial force */
255 tx = _mm_mul_pd(fscal,dx00);
256 ty = _mm_mul_pd(fscal,dy00);
257 tz = _mm_mul_pd(fscal,dz00);
259 /* Update vectorial force */
260 fix0 = _mm_add_pd(fix0,tx);
261 fiy0 = _mm_add_pd(fiy0,ty);
262 fiz0 = _mm_add_pd(fiz0,tz);
264 fjx0 = _mm_add_pd(fjx0,tx);
265 fjy0 = _mm_add_pd(fjy0,ty);
266 fjz0 = _mm_add_pd(fjz0,tz);
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 r10 = _mm_mul_pd(rsq10,rinv10);
274 /* Compute parameters for interactions between i and j atoms */
275 qq10 = _mm_mul_pd(iq1,jq0);
277 /* EWALD ELECTROSTATICS */
279 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
280 ewrt = _mm_mul_pd(r10,ewtabscale);
281 ewitab = _mm_cvttpd_epi32(ewrt);
282 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
283 ewitab = _mm_slli_epi32(ewitab,2);
284 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
285 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
286 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
287 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
288 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
289 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
290 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
291 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
292 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
293 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_pd(fscal,dx10);
302 ty = _mm_mul_pd(fscal,dy10);
303 tz = _mm_mul_pd(fscal,dz10);
305 /* Update vectorial force */
306 fix1 = _mm_add_pd(fix1,tx);
307 fiy1 = _mm_add_pd(fiy1,ty);
308 fiz1 = _mm_add_pd(fiz1,tz);
310 fjx0 = _mm_add_pd(fjx0,tx);
311 fjy0 = _mm_add_pd(fjy0,ty);
312 fjz0 = _mm_add_pd(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r20 = _mm_mul_pd(rsq20,rinv20);
320 /* Compute parameters for interactions between i and j atoms */
321 qq20 = _mm_mul_pd(iq2,jq0);
323 /* EWALD ELECTROSTATICS */
325 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
326 ewrt = _mm_mul_pd(r20,ewtabscale);
327 ewitab = _mm_cvttpd_epi32(ewrt);
328 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
329 ewitab = _mm_slli_epi32(ewitab,2);
330 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
331 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
332 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
333 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
334 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
335 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
336 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
337 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
338 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
339 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_pd(velecsum,velec);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_pd(fscal,dx20);
348 ty = _mm_mul_pd(fscal,dy20);
349 tz = _mm_mul_pd(fscal,dz20);
351 /* Update vectorial force */
352 fix2 = _mm_add_pd(fix2,tx);
353 fiy2 = _mm_add_pd(fiy2,ty);
354 fiz2 = _mm_add_pd(fiz2,tz);
356 fjx0 = _mm_add_pd(fjx0,tx);
357 fjy0 = _mm_add_pd(fjy0,ty);
358 fjz0 = _mm_add_pd(fjz0,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 r30 = _mm_mul_pd(rsq30,rinv30);
366 /* Compute parameters for interactions between i and j atoms */
367 qq30 = _mm_mul_pd(iq3,jq0);
369 /* EWALD ELECTROSTATICS */
371 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
372 ewrt = _mm_mul_pd(r30,ewtabscale);
373 ewitab = _mm_cvttpd_epi32(ewrt);
374 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
375 ewitab = _mm_slli_epi32(ewitab,2);
376 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
377 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
378 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
379 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
380 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
381 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
382 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
383 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
384 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
385 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _mm_add_pd(velecsum,velec);
392 /* Calculate temporary vectorial force */
393 tx = _mm_mul_pd(fscal,dx30);
394 ty = _mm_mul_pd(fscal,dy30);
395 tz = _mm_mul_pd(fscal,dz30);
397 /* Update vectorial force */
398 fix3 = _mm_add_pd(fix3,tx);
399 fiy3 = _mm_add_pd(fiy3,ty);
400 fiz3 = _mm_add_pd(fiz3,tz);
402 fjx0 = _mm_add_pd(fjx0,tx);
403 fjy0 = _mm_add_pd(fjy0,ty);
404 fjz0 = _mm_add_pd(fjz0,tz);
406 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
408 /* Inner loop uses 158 flops */
415 j_coord_offsetA = DIM*jnrA;
417 /* load j atom coordinates */
418 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
421 /* Calculate displacement vector */
422 dx00 = _mm_sub_pd(ix0,jx0);
423 dy00 = _mm_sub_pd(iy0,jy0);
424 dz00 = _mm_sub_pd(iz0,jz0);
425 dx10 = _mm_sub_pd(ix1,jx0);
426 dy10 = _mm_sub_pd(iy1,jy0);
427 dz10 = _mm_sub_pd(iz1,jz0);
428 dx20 = _mm_sub_pd(ix2,jx0);
429 dy20 = _mm_sub_pd(iy2,jy0);
430 dz20 = _mm_sub_pd(iz2,jz0);
431 dx30 = _mm_sub_pd(ix3,jx0);
432 dy30 = _mm_sub_pd(iy3,jy0);
433 dz30 = _mm_sub_pd(iz3,jz0);
435 /* Calculate squared distance and things based on it */
436 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
437 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
438 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
439 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
441 rinv10 = gmx_mm_invsqrt_pd(rsq10);
442 rinv20 = gmx_mm_invsqrt_pd(rsq20);
443 rinv30 = gmx_mm_invsqrt_pd(rsq30);
445 rinvsq00 = gmx_mm_inv_pd(rsq00);
446 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
447 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
448 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
450 /* Load parameters for j particles */
451 jq0 = _mm_load_sd(charge+jnrA+0);
452 vdwjidx0A = 2*vdwtype[jnrA+0];
454 fjx0 = _mm_setzero_pd();
455 fjy0 = _mm_setzero_pd();
456 fjz0 = _mm_setzero_pd();
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* Compute parameters for interactions between i and j atoms */
463 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
465 /* LENNARD-JONES DISPERSION/REPULSION */
467 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
468 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
469 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
470 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
471 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
475 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
479 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_pd(fscal,dx00);
483 ty = _mm_mul_pd(fscal,dy00);
484 tz = _mm_mul_pd(fscal,dz00);
486 /* Update vectorial force */
487 fix0 = _mm_add_pd(fix0,tx);
488 fiy0 = _mm_add_pd(fiy0,ty);
489 fiz0 = _mm_add_pd(fiz0,tz);
491 fjx0 = _mm_add_pd(fjx0,tx);
492 fjy0 = _mm_add_pd(fjy0,ty);
493 fjz0 = _mm_add_pd(fjz0,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 r10 = _mm_mul_pd(rsq10,rinv10);
501 /* Compute parameters for interactions between i and j atoms */
502 qq10 = _mm_mul_pd(iq1,jq0);
504 /* EWALD ELECTROSTATICS */
506 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
507 ewrt = _mm_mul_pd(r10,ewtabscale);
508 ewitab = _mm_cvttpd_epi32(ewrt);
509 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
510 ewitab = _mm_slli_epi32(ewitab,2);
511 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
512 ewtabD = _mm_setzero_pd();
513 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
514 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
515 ewtabFn = _mm_setzero_pd();
516 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
517 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
518 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
519 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
520 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
524 velecsum = _mm_add_pd(velecsum,velec);
528 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_pd(fscal,dx10);
532 ty = _mm_mul_pd(fscal,dy10);
533 tz = _mm_mul_pd(fscal,dz10);
535 /* Update vectorial force */
536 fix1 = _mm_add_pd(fix1,tx);
537 fiy1 = _mm_add_pd(fiy1,ty);
538 fiz1 = _mm_add_pd(fiz1,tz);
540 fjx0 = _mm_add_pd(fjx0,tx);
541 fjy0 = _mm_add_pd(fjy0,ty);
542 fjz0 = _mm_add_pd(fjz0,tz);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 r20 = _mm_mul_pd(rsq20,rinv20);
550 /* Compute parameters for interactions between i and j atoms */
551 qq20 = _mm_mul_pd(iq2,jq0);
553 /* EWALD ELECTROSTATICS */
555 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
556 ewrt = _mm_mul_pd(r20,ewtabscale);
557 ewitab = _mm_cvttpd_epi32(ewrt);
558 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
559 ewitab = _mm_slli_epi32(ewitab,2);
560 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
561 ewtabD = _mm_setzero_pd();
562 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
563 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
564 ewtabFn = _mm_setzero_pd();
565 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
566 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
567 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
568 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
569 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
573 velecsum = _mm_add_pd(velecsum,velec);
577 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_pd(fscal,dx20);
581 ty = _mm_mul_pd(fscal,dy20);
582 tz = _mm_mul_pd(fscal,dz20);
584 /* Update vectorial force */
585 fix2 = _mm_add_pd(fix2,tx);
586 fiy2 = _mm_add_pd(fiy2,ty);
587 fiz2 = _mm_add_pd(fiz2,tz);
589 fjx0 = _mm_add_pd(fjx0,tx);
590 fjy0 = _mm_add_pd(fjy0,ty);
591 fjz0 = _mm_add_pd(fjz0,tz);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 r30 = _mm_mul_pd(rsq30,rinv30);
599 /* Compute parameters for interactions between i and j atoms */
600 qq30 = _mm_mul_pd(iq3,jq0);
602 /* EWALD ELECTROSTATICS */
604 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
605 ewrt = _mm_mul_pd(r30,ewtabscale);
606 ewitab = _mm_cvttpd_epi32(ewrt);
607 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
608 ewitab = _mm_slli_epi32(ewitab,2);
609 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
610 ewtabD = _mm_setzero_pd();
611 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
612 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
613 ewtabFn = _mm_setzero_pd();
614 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
615 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
616 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
617 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
618 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
620 /* Update potential sum for this i atom from the interaction with this j atom. */
621 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
622 velecsum = _mm_add_pd(velecsum,velec);
626 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
628 /* Calculate temporary vectorial force */
629 tx = _mm_mul_pd(fscal,dx30);
630 ty = _mm_mul_pd(fscal,dy30);
631 tz = _mm_mul_pd(fscal,dz30);
633 /* Update vectorial force */
634 fix3 = _mm_add_pd(fix3,tx);
635 fiy3 = _mm_add_pd(fiy3,ty);
636 fiz3 = _mm_add_pd(fiz3,tz);
638 fjx0 = _mm_add_pd(fjx0,tx);
639 fjy0 = _mm_add_pd(fjy0,ty);
640 fjz0 = _mm_add_pd(fjz0,tz);
642 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
644 /* Inner loop uses 158 flops */
647 /* End of innermost loop */
649 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
650 f+i_coord_offset,fshift+i_shift_offset);
653 /* Update potential energies */
654 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
655 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
657 /* Increment number of inner iterations */
658 inneriter += j_index_end - j_index_start;
660 /* Outer loop uses 26 flops */
663 /* Increment number of outer iterations */
666 /* Update outer/inner flops */
668 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*158);
671 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_double
672 * Electrostatics interaction: Ewald
673 * VdW interaction: LennardJones
674 * Geometry: Water4-Particle
675 * Calculate force/pot: Force
678 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_double
679 (t_nblist * gmx_restrict nlist,
680 rvec * gmx_restrict xx,
681 rvec * gmx_restrict ff,
682 t_forcerec * gmx_restrict fr,
683 t_mdatoms * gmx_restrict mdatoms,
684 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
685 t_nrnb * gmx_restrict nrnb)
687 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
688 * just 0 for non-waters.
689 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
690 * jnr indices corresponding to data put in the four positions in the SIMD register.
692 int i_shift_offset,i_coord_offset,outeriter,inneriter;
693 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
695 int j_coord_offsetA,j_coord_offsetB;
696 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
698 real *shiftvec,*fshift,*x,*f;
699 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
701 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
703 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
705 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
707 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
708 int vdwjidx0A,vdwjidx0B;
709 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
710 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
711 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
712 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
713 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
714 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
717 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
720 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
721 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
723 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
725 __m128d dummy_mask,cutoff_mask;
726 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
727 __m128d one = _mm_set1_pd(1.0);
728 __m128d two = _mm_set1_pd(2.0);
734 jindex = nlist->jindex;
736 shiftidx = nlist->shift;
738 shiftvec = fr->shift_vec[0];
739 fshift = fr->fshift[0];
740 facel = _mm_set1_pd(fr->epsfac);
741 charge = mdatoms->chargeA;
742 nvdwtype = fr->ntype;
744 vdwtype = mdatoms->typeA;
746 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
747 ewtab = fr->ic->tabq_coul_F;
748 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
749 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
751 /* Setup water-specific parameters */
752 inr = nlist->iinr[0];
753 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
754 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
755 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
756 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
758 /* Avoid stupid compiler warnings */
766 /* Start outer loop over neighborlists */
767 for(iidx=0; iidx<nri; iidx++)
769 /* Load shift vector for this list */
770 i_shift_offset = DIM*shiftidx[iidx];
772 /* Load limits for loop over neighbors */
773 j_index_start = jindex[iidx];
774 j_index_end = jindex[iidx+1];
776 /* Get outer coordinate index */
778 i_coord_offset = DIM*inr;
780 /* Load i particle coords and add shift vector */
781 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
782 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
784 fix0 = _mm_setzero_pd();
785 fiy0 = _mm_setzero_pd();
786 fiz0 = _mm_setzero_pd();
787 fix1 = _mm_setzero_pd();
788 fiy1 = _mm_setzero_pd();
789 fiz1 = _mm_setzero_pd();
790 fix2 = _mm_setzero_pd();
791 fiy2 = _mm_setzero_pd();
792 fiz2 = _mm_setzero_pd();
793 fix3 = _mm_setzero_pd();
794 fiy3 = _mm_setzero_pd();
795 fiz3 = _mm_setzero_pd();
797 /* Start inner kernel loop */
798 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
801 /* Get j neighbor index, and coordinate index */
804 j_coord_offsetA = DIM*jnrA;
805 j_coord_offsetB = DIM*jnrB;
807 /* load j atom coordinates */
808 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
811 /* Calculate displacement vector */
812 dx00 = _mm_sub_pd(ix0,jx0);
813 dy00 = _mm_sub_pd(iy0,jy0);
814 dz00 = _mm_sub_pd(iz0,jz0);
815 dx10 = _mm_sub_pd(ix1,jx0);
816 dy10 = _mm_sub_pd(iy1,jy0);
817 dz10 = _mm_sub_pd(iz1,jz0);
818 dx20 = _mm_sub_pd(ix2,jx0);
819 dy20 = _mm_sub_pd(iy2,jy0);
820 dz20 = _mm_sub_pd(iz2,jz0);
821 dx30 = _mm_sub_pd(ix3,jx0);
822 dy30 = _mm_sub_pd(iy3,jy0);
823 dz30 = _mm_sub_pd(iz3,jz0);
825 /* Calculate squared distance and things based on it */
826 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
827 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
828 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
829 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
831 rinv10 = gmx_mm_invsqrt_pd(rsq10);
832 rinv20 = gmx_mm_invsqrt_pd(rsq20);
833 rinv30 = gmx_mm_invsqrt_pd(rsq30);
835 rinvsq00 = gmx_mm_inv_pd(rsq00);
836 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
837 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
838 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
840 /* Load parameters for j particles */
841 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
842 vdwjidx0A = 2*vdwtype[jnrA+0];
843 vdwjidx0B = 2*vdwtype[jnrB+0];
845 fjx0 = _mm_setzero_pd();
846 fjy0 = _mm_setzero_pd();
847 fjz0 = _mm_setzero_pd();
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 /* Compute parameters for interactions between i and j atoms */
854 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
855 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
857 /* LENNARD-JONES DISPERSION/REPULSION */
859 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
860 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
864 /* Calculate temporary vectorial force */
865 tx = _mm_mul_pd(fscal,dx00);
866 ty = _mm_mul_pd(fscal,dy00);
867 tz = _mm_mul_pd(fscal,dz00);
869 /* Update vectorial force */
870 fix0 = _mm_add_pd(fix0,tx);
871 fiy0 = _mm_add_pd(fiy0,ty);
872 fiz0 = _mm_add_pd(fiz0,tz);
874 fjx0 = _mm_add_pd(fjx0,tx);
875 fjy0 = _mm_add_pd(fjy0,ty);
876 fjz0 = _mm_add_pd(fjz0,tz);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 r10 = _mm_mul_pd(rsq10,rinv10);
884 /* Compute parameters for interactions between i and j atoms */
885 qq10 = _mm_mul_pd(iq1,jq0);
887 /* EWALD ELECTROSTATICS */
889 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
890 ewrt = _mm_mul_pd(r10,ewtabscale);
891 ewitab = _mm_cvttpd_epi32(ewrt);
892 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
893 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
895 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
896 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_pd(fscal,dx10);
902 ty = _mm_mul_pd(fscal,dy10);
903 tz = _mm_mul_pd(fscal,dz10);
905 /* Update vectorial force */
906 fix1 = _mm_add_pd(fix1,tx);
907 fiy1 = _mm_add_pd(fiy1,ty);
908 fiz1 = _mm_add_pd(fiz1,tz);
910 fjx0 = _mm_add_pd(fjx0,tx);
911 fjy0 = _mm_add_pd(fjy0,ty);
912 fjz0 = _mm_add_pd(fjz0,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 r20 = _mm_mul_pd(rsq20,rinv20);
920 /* Compute parameters for interactions between i and j atoms */
921 qq20 = _mm_mul_pd(iq2,jq0);
923 /* EWALD ELECTROSTATICS */
925 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
926 ewrt = _mm_mul_pd(r20,ewtabscale);
927 ewitab = _mm_cvttpd_epi32(ewrt);
928 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
929 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
931 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
932 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
936 /* Calculate temporary vectorial force */
937 tx = _mm_mul_pd(fscal,dx20);
938 ty = _mm_mul_pd(fscal,dy20);
939 tz = _mm_mul_pd(fscal,dz20);
941 /* Update vectorial force */
942 fix2 = _mm_add_pd(fix2,tx);
943 fiy2 = _mm_add_pd(fiy2,ty);
944 fiz2 = _mm_add_pd(fiz2,tz);
946 fjx0 = _mm_add_pd(fjx0,tx);
947 fjy0 = _mm_add_pd(fjy0,ty);
948 fjz0 = _mm_add_pd(fjz0,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 r30 = _mm_mul_pd(rsq30,rinv30);
956 /* Compute parameters for interactions between i and j atoms */
957 qq30 = _mm_mul_pd(iq3,jq0);
959 /* EWALD ELECTROSTATICS */
961 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
962 ewrt = _mm_mul_pd(r30,ewtabscale);
963 ewitab = _mm_cvttpd_epi32(ewrt);
964 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
965 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
967 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
968 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
972 /* Calculate temporary vectorial force */
973 tx = _mm_mul_pd(fscal,dx30);
974 ty = _mm_mul_pd(fscal,dy30);
975 tz = _mm_mul_pd(fscal,dz30);
977 /* Update vectorial force */
978 fix3 = _mm_add_pd(fix3,tx);
979 fiy3 = _mm_add_pd(fiy3,ty);
980 fiz3 = _mm_add_pd(fiz3,tz);
982 fjx0 = _mm_add_pd(fjx0,tx);
983 fjy0 = _mm_add_pd(fjy0,ty);
984 fjz0 = _mm_add_pd(fjz0,tz);
986 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
988 /* Inner loop uses 138 flops */
995 j_coord_offsetA = DIM*jnrA;
997 /* load j atom coordinates */
998 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1001 /* Calculate displacement vector */
1002 dx00 = _mm_sub_pd(ix0,jx0);
1003 dy00 = _mm_sub_pd(iy0,jy0);
1004 dz00 = _mm_sub_pd(iz0,jz0);
1005 dx10 = _mm_sub_pd(ix1,jx0);
1006 dy10 = _mm_sub_pd(iy1,jy0);
1007 dz10 = _mm_sub_pd(iz1,jz0);
1008 dx20 = _mm_sub_pd(ix2,jx0);
1009 dy20 = _mm_sub_pd(iy2,jy0);
1010 dz20 = _mm_sub_pd(iz2,jz0);
1011 dx30 = _mm_sub_pd(ix3,jx0);
1012 dy30 = _mm_sub_pd(iy3,jy0);
1013 dz30 = _mm_sub_pd(iz3,jz0);
1015 /* Calculate squared distance and things based on it */
1016 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1017 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1018 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1019 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1021 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1022 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1023 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1025 rinvsq00 = gmx_mm_inv_pd(rsq00);
1026 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1027 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1028 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1030 /* Load parameters for j particles */
1031 jq0 = _mm_load_sd(charge+jnrA+0);
1032 vdwjidx0A = 2*vdwtype[jnrA+0];
1034 fjx0 = _mm_setzero_pd();
1035 fjy0 = _mm_setzero_pd();
1036 fjz0 = _mm_setzero_pd();
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 /* Compute parameters for interactions between i and j atoms */
1043 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1045 /* LENNARD-JONES DISPERSION/REPULSION */
1047 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1048 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1052 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1054 /* Calculate temporary vectorial force */
1055 tx = _mm_mul_pd(fscal,dx00);
1056 ty = _mm_mul_pd(fscal,dy00);
1057 tz = _mm_mul_pd(fscal,dz00);
1059 /* Update vectorial force */
1060 fix0 = _mm_add_pd(fix0,tx);
1061 fiy0 = _mm_add_pd(fiy0,ty);
1062 fiz0 = _mm_add_pd(fiz0,tz);
1064 fjx0 = _mm_add_pd(fjx0,tx);
1065 fjy0 = _mm_add_pd(fjy0,ty);
1066 fjz0 = _mm_add_pd(fjz0,tz);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 r10 = _mm_mul_pd(rsq10,rinv10);
1074 /* Compute parameters for interactions between i and j atoms */
1075 qq10 = _mm_mul_pd(iq1,jq0);
1077 /* EWALD ELECTROSTATICS */
1079 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1080 ewrt = _mm_mul_pd(r10,ewtabscale);
1081 ewitab = _mm_cvttpd_epi32(ewrt);
1082 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1083 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1084 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1085 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1089 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1091 /* Calculate temporary vectorial force */
1092 tx = _mm_mul_pd(fscal,dx10);
1093 ty = _mm_mul_pd(fscal,dy10);
1094 tz = _mm_mul_pd(fscal,dz10);
1096 /* Update vectorial force */
1097 fix1 = _mm_add_pd(fix1,tx);
1098 fiy1 = _mm_add_pd(fiy1,ty);
1099 fiz1 = _mm_add_pd(fiz1,tz);
1101 fjx0 = _mm_add_pd(fjx0,tx);
1102 fjy0 = _mm_add_pd(fjy0,ty);
1103 fjz0 = _mm_add_pd(fjz0,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 r20 = _mm_mul_pd(rsq20,rinv20);
1111 /* Compute parameters for interactions between i and j atoms */
1112 qq20 = _mm_mul_pd(iq2,jq0);
1114 /* EWALD ELECTROSTATICS */
1116 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1117 ewrt = _mm_mul_pd(r20,ewtabscale);
1118 ewitab = _mm_cvttpd_epi32(ewrt);
1119 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1120 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1121 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1122 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1126 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1128 /* Calculate temporary vectorial force */
1129 tx = _mm_mul_pd(fscal,dx20);
1130 ty = _mm_mul_pd(fscal,dy20);
1131 tz = _mm_mul_pd(fscal,dz20);
1133 /* Update vectorial force */
1134 fix2 = _mm_add_pd(fix2,tx);
1135 fiy2 = _mm_add_pd(fiy2,ty);
1136 fiz2 = _mm_add_pd(fiz2,tz);
1138 fjx0 = _mm_add_pd(fjx0,tx);
1139 fjy0 = _mm_add_pd(fjy0,ty);
1140 fjz0 = _mm_add_pd(fjz0,tz);
1142 /**************************
1143 * CALCULATE INTERACTIONS *
1144 **************************/
1146 r30 = _mm_mul_pd(rsq30,rinv30);
1148 /* Compute parameters for interactions between i and j atoms */
1149 qq30 = _mm_mul_pd(iq3,jq0);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_pd(r30,ewtabscale);
1155 ewitab = _mm_cvttpd_epi32(ewrt);
1156 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1157 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1158 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1159 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1165 /* Calculate temporary vectorial force */
1166 tx = _mm_mul_pd(fscal,dx30);
1167 ty = _mm_mul_pd(fscal,dy30);
1168 tz = _mm_mul_pd(fscal,dz30);
1170 /* Update vectorial force */
1171 fix3 = _mm_add_pd(fix3,tx);
1172 fiy3 = _mm_add_pd(fiy3,ty);
1173 fiz3 = _mm_add_pd(fiz3,tz);
1175 fjx0 = _mm_add_pd(fjx0,tx);
1176 fjy0 = _mm_add_pd(fjy0,ty);
1177 fjz0 = _mm_add_pd(fjz0,tz);
1179 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1181 /* Inner loop uses 138 flops */
1184 /* End of innermost loop */
1186 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1187 f+i_coord_offset,fshift+i_shift_offset);
1189 /* Increment number of inner iterations */
1190 inneriter += j_index_end - j_index_start;
1192 /* Outer loop uses 24 flops */
1195 /* Increment number of outer iterations */
1198 /* Update outer/inner flops */
1200 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*138);